diff --git a/QA/tests/et_zn_dimer/et_zn_dimer.nw b/QA/tests/et_zn_dimer/et_zn_dimer.nw index 5526b0d943..f2f99c3bc1 100644 --- a/QA/tests/et_zn_dimer/et_zn_dimer.nw +++ b/QA/tests/et_zn_dimer/et_zn_dimer.nw @@ -44,8 +44,7 @@ geometry zn_r5 end basis "ao basis" spherical - Zn1 library "ahlrichs vdz" - Zn2 library "ahlrichs vdz" + zn library "ahlrichs vdz" end charge 0 diff --git a/QA/tests/et_zn_dimer/et_zn_dimer.out b/QA/tests/et_zn_dimer/et_zn_dimer.out index 4c7fe0c681..2e62fbbd9e 100644 --- a/QA/tests/et_zn_dimer/et_zn_dimer.out +++ b/QA/tests/et_zn_dimer/et_zn_dimer.out @@ -1,4 +1,4 @@ - argument 1 = et_zn_dimer.nw + argument 1 = /data/edo/nwchem/nwchem-compilers-august-2024//QA/tests/et_zn_dimer/et_zn_dimer.nw @@ -49,8 +49,7 @@ geometry zn_r5 end basis "ao basis" spherical - Zn1 library "ahlrichs vdz" - Zn2 library "ahlrichs vdz" + zn library "ahlrichs vdz" end charge 0 @@ -246,15 +245,15 @@ task scf et - Northwest Computational Chemistry Package (NWChem) 6.0 - ------------------------------------------------------ + Northwest Computational Chemistry Package (NWChem) 7.2.3 + -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -279,29 +278,32 @@ task scf et Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem - date = Mon Oct 25 15:28:37 2010 + hostname = mica + program = /data/edo/nwchem/nwchem-compilers-august-2024//bin/LINUX64/nwchem + date = Thu Nov 7 15:52:15 2024 - compiled = Mon_Oct_25_14:31:37_2010 - source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev - nwchem branch = Development - input = et_zn_dimer.nw - prefix = zn. - data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.db - status = startup - nproc = 4 - time left = -1s + compiled = Thu_Nov_07_15:49:24_2024 + source = /data/edo/nwchem/nwchem-compilers-august-2024/ + nwchem branch = 7.2.3 + nwchem revision = 46732c334d + ga revision = 5.8.0 + use scalapack = T + input = /data/edo/nwchem/nwchem-compilers-august-2024//QA/tests/et_zn_dimer/et_zn_dimer.nw + prefix = zn. + data base = ./zn.db + status = startup + nproc = 1 + time left = -1s Memory information ------------------ - heap = 16384001 doubles = 125.0 Mbytes - stack = 16384001 doubles = 125.0 Mbytes - global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) - total = 65536002 doubles = 500.0 Mbytes + heap = 26214398 doubles = 200.0 Mbytes + stack = 26214395 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -309,8 +311,8 @@ task scf et Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 permanent = . + 0 scratch = . @@ -687,53 +689,10 @@ task scf et zn1 0.00000000 0.00000000 2.50000000 zn2 0.00000000 0.00000000 -2.50000000 - library name resolved from: .nwchemrc - library file name is: - Basis "ao basis" -> "" (spherical) ----- - Zn1 (Zinc) - ---------- - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 8.20007116E+04 0.001421 - 1 S 1.23124718E+04 0.010891 - 1 S 2.80139442E+03 0.054057 - 1 S 7.90994243E+02 0.188475 - 1 S 2.57565511E+02 0.383465 - 1 S 8.88149334E+01 0.297238 - - 2 S 1.71863537E+02 -0.110518 - 2 S 2.03025348E+01 0.646077 - 2 S 8.34641231E+00 0.442201 - - 3 S 1.48475369E+01 -0.227053 - 3 S 2.44950295E+00 0.724332 - 3 S 9.98458218E-01 0.448365 - - 4 S 1.18913079E-01 1.000000 - - 5 S 4.22974288E-02 1.000000 - - 6 P 1.07151854E+03 0.009277 - 6 P 2.52697122E+02 0.069541 - 6 P 8.01008291E+01 0.271568 - 6 P 2.89033932E+01 0.534014 - 6 P 1.07688999E+01 0.345013 - - 7 P 5.64462125E+00 0.341296 - 7 P 2.16782913E+00 0.563905 - 7 P 8.05408983E-01 0.236761 - - 8 D 5.60889392E+01 0.029589 - 8 D 1.57519089E+01 0.158726 - 8 D 5.31158124E+00 0.379762 - 8 D 1.77379049E+00 0.468990 - - 9 D 5.19755837E-01 1.000000 - - Zn2 (Zinc) - ---------- + zn (Zinc) + --------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.20007116E+04 0.001421 @@ -778,8 +737,7 @@ task scf et ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d NWChem SCF Module @@ -798,7 +756,7 @@ task scf et charge = 0.00 wavefunction = UHF input vectors = atomic - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.mo + output vectors = ./zn.mo use symmetry = F symmetry adapt = F @@ -807,12 +765,11 @@ task scf et ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 0.1s + Forming initial guess at 0.2s Superposition of Atomic Density Guess @@ -846,26 +803,23 @@ task scf et #quartets = 1.035D+03 #integrals = 4.349D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 3295137 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -1777.5602821600 2.16D-06 1.46D-06 0.4 + 1 -1777.5602821593 2.16D-06 1.46D-06 0.4 Final UHF results ------------------ - Total SCF energy = -1777.560282159989 - One electron energy = -2484.085423131392 - Two electron energy = 706.525140971403 + Total SCF energy = -1777.560282159262 + One electron energy = -2484.085423131019 + Two electron energy = 706.525140971756 Nuclear repulsion energy = 0.000000000000 Sz = 0.0000 @@ -931,226 +885,220 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 6 Occ=1.000000D+00 E=-5.619807D+00 - MO Center= 4.7D-17, -4.1D-17, -6.5D-17, r^2= 1.5D-01 + MO Center= 3.5D-17, -1.8D-16, -6.5D-18, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.089497 1 Zn s 2 -0.476143 1 Zn s Vector 7 Occ=1.000000D+00 E=-3.824265D+00 - MO Center= -5.5D-18, -1.0D-16, 1.1D-16, r^2= 1.7D-01 + MO Center= -2.8D-17, 1.7D-16, -1.4D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.056649 1 Zn py 7 -0.403148 1 Zn py - 9 0.186484 1 Zn px + 10 1.074403 1 Zn py 7 -0.409921 1 Zn py Vector 8 Occ=1.000000D+00 E=-3.824265D+00 - MO Center= 2.3D-16, 1.7D-17, -1.8D-16, r^2= 1.7D-01 + MO Center= 2.3D-17, -2.5D-17, 9.1D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.057468 1 Zn px 6 -0.403460 1 Zn px - 10 -0.183616 1 Zn py + 9 1.073880 1 Zn px 6 -0.409722 1 Zn px Vector 9 Occ=1.000000D+00 E=-3.824265D+00 - MO Center= -6.8D-17, -8.4D-18, -1.6D-16, r^2= 1.7D-01 + MO Center= 5.4D-17, 1.4D-16, -1.0D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.071642 1 Zn pz 8 -0.408868 1 Zn pz + 11 1.074016 1 Zn pz 8 -0.409774 1 Zn pz Vector 10 Occ=1.000000D+00 E=-7.666358D-01 - MO Center= -9.8D-17, 8.7D-17, 2.6D-16, r^2= 2.7D-01 + MO Center= -5.4D-17, 6.4D-18, 1.3D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.786937 1 Zn d 1 20 0.287963 1 Zn d 1 - 16 0.226196 1 Zn d 2 13 0.172235 1 Zn d -1 + 14 0.844432 1 Zn d 0 19 0.309002 1 Zn d 0 Vector 11 Occ=1.000000D+00 E=-7.666358D-01 - MO Center= -3.2D-17, -1.5D-17, 1.2D-18, r^2= 2.7D-01 + MO Center= -3.6D-18, 1.0D-17, -1.1D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.830826 1 Zn d -2 17 0.304023 1 Zn d -2 + 16 0.835819 1 Zn d 2 21 0.305850 1 Zn d 2 Vector 12 Occ=1.000000D+00 E=-7.666358D-01 - MO Center= -2.7D-16, -6.4D-17, -8.3D-17, r^2= 2.7D-01 + MO Center= -1.9D-18, 2.6D-18, -1.9D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.695352 1 Zn d 2 13 0.385281 1 Zn d -1 - 15 -0.280053 1 Zn d 1 21 0.254449 1 Zn d 2 + 15 0.821576 1 Zn d 1 20 0.300639 1 Zn d 1 + 12 0.180292 1 Zn d -2 Vector 13 Occ=1.000000D+00 E=-7.666358D-01 - MO Center= -4.5D-17, 3.8D-17, 3.1D-17, r^2= 2.7D-01 + MO Center= 1.7D-17, 3.9D-18, 5.6D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.839885 1 Zn d 0 19 0.307338 1 Zn d 0 + 12 0.817418 1 Zn d -2 17 0.299117 1 Zn d -2 + 15 -0.173234 1 Zn d 1 Vector 14 Occ=1.000000D+00 E=-7.666358D-01 - MO Center= 1.9D-17, -2.9D-18, -4.5D-18, r^2= 2.7D-01 + MO Center= 4.1D-18, -3.8D-17, 4.0D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.730415 1 Zn d -1 16 -0.418488 1 Zn d 2 - 18 0.267280 1 Zn d -1 21 -0.153137 1 Zn d 2 + 13 0.828937 1 Zn d -1 18 0.303332 1 Zn d -1 Vector 15 Occ=1.000000D+00 E=-2.871953D-01 - MO Center= 1.2D-18, 1.8D-19, -2.5D-19, r^2= 2.8D+00 + MO Center= -2.0D-18, 4.4D-20, 1.5D-18, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708228 1 Zn s 5 0.397970 1 Zn s 3 -0.383443 1 Zn s Vector 16 Occ=0.000000D+00 E= 1.797798D-01 - MO Center= 1.6D-17, 1.3D-18, 3.4D-18, r^2= 7.6D+00 + MO Center= 6.3D-18, -3.0D-17, 6.2D-18, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.810889 1 Zn s 5 -1.781841 1 Zn s 3 -0.383553 1 Zn s Vector 17 Occ=0.000000D+00 E= 1.654713D+00 - MO Center= 8.7D-18, -7.2D-19, -1.1D-18, r^2= 8.8D-01 + MO Center= 1.3D-18, -8.8D-18, 1.0D-17, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.001196 1 Zn d -2 12 -0.646253 1 Zn d -2 + 18 0.982940 1 Zn d -1 13 -0.634469 1 Zn d -1 + 17 0.214746 1 Zn d -2 19 -0.209919 1 Zn d 0 Vector 18 Occ=0.000000D+00 E= 1.654713D+00 - MO Center= -1.3D-19, -1.9D-18, -6.2D-18, r^2= 8.8D-01 + MO Center= 9.3D-19, -2.4D-18, 3.9D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.947379 1 Zn d 1 15 -0.611516 1 Zn d 1 - 18 -0.364258 1 Zn d -1 13 0.235122 1 Zn d -1 - 17 -0.169090 1 Zn d -2 + 19 0.996370 1 Zn d 0 14 -0.643138 1 Zn d 0 + 18 0.198226 1 Zn d -1 20 -0.152061 1 Zn d 1 Vector 19 Occ=0.000000D+00 E= 1.654713D+00 - MO Center= 3.9D-19, 2.7D-18, -2.8D-18, r^2= 8.8D-01 + MO Center= -1.5D-18, 4.5D-18, 4.9D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.912721 1 Zn d -1 13 -0.589145 1 Zn d -1 - 20 0.351599 1 Zn d 1 21 0.316411 1 Zn d 2 - 15 -0.226951 1 Zn d 1 16 -0.204237 1 Zn d 2 + 20 0.793461 1 Zn d 1 17 -0.621890 1 Zn d -2 + 15 -0.512165 1 Zn d 1 12 0.401419 1 Zn d -2 + 18 0.165005 1 Zn d -1 Vector 20 Occ=0.000000D+00 E= 1.654713D+00 - MO Center= -2.4D-18, -1.2D-18, -6.1D-19, r^2= 8.8D-01 + MO Center= -6.6D-18, 5.6D-18, -2.3D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.967730 1 Zn d 2 16 -0.624652 1 Zn d 2 - 18 -0.269640 1 Zn d -1 13 0.174048 1 Zn d -1 - 17 -0.163326 1 Zn d -2 20 -0.151419 1 Zn d 1 + 17 0.789111 1 Zn d -2 20 0.637165 1 Zn d 1 + 12 -0.509357 1 Zn d -2 15 -0.411278 1 Zn d 1 + 18 -0.151292 1 Zn d -1 Vector 21 Occ=0.000000D+00 E= 1.654713D+00 - MO Center= 2.8D-18, 4.9D-18, 2.1D-18, r^2= 8.8D-01 + MO Center= -3.5D-18, 4.5D-18, 5.1D-19, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.028554 1 Zn d 0 14 -0.663912 1 Zn d 0 + 21 1.027076 1 Zn d 2 16 -0.662959 1 Zn d 2 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 6 Occ=1.000000D+00 E=-5.619807D+00 - MO Center= 4.7D-17, -4.1D-17, -6.5D-17, r^2= 1.5D-01 + MO Center= 3.5D-17, -1.8D-16, -6.5D-18, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.089497 1 Zn s 2 -0.476143 1 Zn s Vector 7 Occ=1.000000D+00 E=-3.824265D+00 - MO Center= -5.5D-18, -1.0D-16, 1.1D-16, r^2= 1.7D-01 + MO Center= -2.8D-17, 1.7D-16, -1.4D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.056649 1 Zn py 7 -0.403148 1 Zn py - 9 0.186484 1 Zn px + 10 1.074403 1 Zn py 7 -0.409921 1 Zn py Vector 8 Occ=1.000000D+00 E=-3.824265D+00 - MO Center= 2.3D-16, 1.7D-17, -1.8D-16, r^2= 1.7D-01 + MO Center= 2.3D-17, -2.5D-17, 9.1D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.057468 1 Zn px 6 -0.403460 1 Zn px - 10 -0.183616 1 Zn py + 9 1.073880 1 Zn px 6 -0.409722 1 Zn px Vector 9 Occ=1.000000D+00 E=-3.824265D+00 - MO Center= -6.8D-17, -8.4D-18, -1.6D-16, r^2= 1.7D-01 + MO Center= 5.4D-17, 1.4D-16, -1.0D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.071642 1 Zn pz 8 -0.408868 1 Zn pz + 11 1.074016 1 Zn pz 8 -0.409774 1 Zn pz Vector 10 Occ=1.000000D+00 E=-7.666358D-01 - MO Center= -9.8D-17, 8.7D-17, 2.6D-16, r^2= 2.7D-01 + MO Center= -5.4D-17, 6.4D-18, 1.3D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.786937 1 Zn d 1 20 0.287963 1 Zn d 1 - 16 0.226196 1 Zn d 2 13 0.172235 1 Zn d -1 + 14 0.844432 1 Zn d 0 19 0.309002 1 Zn d 0 Vector 11 Occ=1.000000D+00 E=-7.666358D-01 - MO Center= -3.2D-17, -1.5D-17, 1.2D-18, r^2= 2.7D-01 + MO Center= -3.6D-18, 1.0D-17, -1.1D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.830826 1 Zn d -2 17 0.304023 1 Zn d -2 + 16 0.835819 1 Zn d 2 21 0.305850 1 Zn d 2 Vector 12 Occ=1.000000D+00 E=-7.666358D-01 - MO Center= -2.7D-16, -6.4D-17, -8.3D-17, r^2= 2.7D-01 + MO Center= -1.9D-18, 2.6D-18, -1.9D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.695352 1 Zn d 2 13 0.385281 1 Zn d -1 - 15 -0.280053 1 Zn d 1 21 0.254449 1 Zn d 2 + 15 0.821576 1 Zn d 1 20 0.300639 1 Zn d 1 + 12 0.180292 1 Zn d -2 Vector 13 Occ=1.000000D+00 E=-7.666358D-01 - MO Center= -4.5D-17, 3.8D-17, 3.1D-17, r^2= 2.7D-01 + MO Center= 1.7D-17, 3.9D-18, 5.6D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.839885 1 Zn d 0 19 0.307338 1 Zn d 0 + 12 0.817418 1 Zn d -2 17 0.299117 1 Zn d -2 + 15 -0.173234 1 Zn d 1 Vector 14 Occ=1.000000D+00 E=-7.666358D-01 - MO Center= 1.9D-17, -2.9D-18, -4.5D-18, r^2= 2.7D-01 + MO Center= 4.1D-18, -3.8D-17, 4.0D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.730415 1 Zn d -1 16 -0.418488 1 Zn d 2 - 18 0.267280 1 Zn d -1 21 -0.153137 1 Zn d 2 + 13 0.828937 1 Zn d -1 18 0.303332 1 Zn d -1 Vector 15 Occ=1.000000D+00 E=-2.871953D-01 - MO Center= 1.2D-18, 1.8D-19, -2.5D-19, r^2= 2.8D+00 + MO Center= -2.0D-18, 4.4D-20, 1.5D-18, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708228 1 Zn s 5 0.397970 1 Zn s 3 -0.383443 1 Zn s Vector 16 Occ=0.000000D+00 E= 1.797798D-01 - MO Center= 1.6D-17, 1.3D-18, 3.4D-18, r^2= 7.6D+00 + MO Center= 6.3D-18, -3.0D-17, 6.2D-18, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.810889 1 Zn s 5 -1.781841 1 Zn s 3 -0.383553 1 Zn s Vector 17 Occ=0.000000D+00 E= 1.654713D+00 - MO Center= 8.7D-18, -7.2D-19, -1.1D-18, r^2= 8.8D-01 + MO Center= 1.3D-18, -8.8D-18, 1.0D-17, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.001196 1 Zn d -2 12 -0.646253 1 Zn d -2 + 18 0.982940 1 Zn d -1 13 -0.634469 1 Zn d -1 + 17 0.214746 1 Zn d -2 19 -0.209919 1 Zn d 0 Vector 18 Occ=0.000000D+00 E= 1.654713D+00 - MO Center= -1.3D-19, -1.9D-18, -6.2D-18, r^2= 8.8D-01 + MO Center= 9.3D-19, -2.4D-18, 3.9D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.947379 1 Zn d 1 15 -0.611516 1 Zn d 1 - 18 -0.364258 1 Zn d -1 13 0.235122 1 Zn d -1 - 17 -0.169090 1 Zn d -2 + 19 0.996370 1 Zn d 0 14 -0.643138 1 Zn d 0 + 18 0.198226 1 Zn d -1 20 -0.152061 1 Zn d 1 Vector 19 Occ=0.000000D+00 E= 1.654713D+00 - MO Center= 3.9D-19, 2.7D-18, -2.8D-18, r^2= 8.8D-01 + MO Center= -1.5D-18, 4.5D-18, 4.9D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.912721 1 Zn d -1 13 -0.589145 1 Zn d -1 - 20 0.351599 1 Zn d 1 21 0.316411 1 Zn d 2 - 15 -0.226951 1 Zn d 1 16 -0.204237 1 Zn d 2 + 20 0.793461 1 Zn d 1 17 -0.621890 1 Zn d -2 + 15 -0.512165 1 Zn d 1 12 0.401419 1 Zn d -2 + 18 0.165005 1 Zn d -1 Vector 20 Occ=0.000000D+00 E= 1.654713D+00 - MO Center= -2.4D-18, -1.2D-18, -6.1D-19, r^2= 8.8D-01 + MO Center= -6.6D-18, 5.6D-18, -2.3D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.967730 1 Zn d 2 16 -0.624652 1 Zn d 2 - 18 -0.269640 1 Zn d -1 13 0.174048 1 Zn d -1 - 17 -0.163326 1 Zn d -2 20 -0.151419 1 Zn d 1 + 17 0.789111 1 Zn d -2 20 0.637165 1 Zn d 1 + 12 -0.509357 1 Zn d -2 15 -0.411278 1 Zn d 1 + 18 -0.151292 1 Zn d -1 Vector 21 Occ=0.000000D+00 E= 1.654713D+00 - MO Center= 2.8D-18, 4.9D-18, 2.1D-18, r^2= 8.8D-01 + MO Center= -3.5D-18, 4.5D-18, 5.1D-19, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.028554 1 Zn d 0 14 -0.663912 1 Zn d 0 + 21 1.027076 1 Zn d 2 16 -0.662959 1 Zn d 2 center of mass @@ -1196,24 +1144,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -15.000000 -15.000000 30.000000 + 0 0 0 0 -0.000000 -15.000000 -15.000000 30.000000 - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 2 0 0 -11.698519 -5.849259 -5.849259 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -11.698519 -5.849259 -5.849259 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -11.698519 -5.849259 -5.849259 0.000000 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.4s wall: 0.4s + Task times cpu: 0.3s wall: 0.3s NWChem Input Module @@ -1236,7 +1184,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 charge = 1.00 wavefunction = UHF input vectors = atomic - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znp.mo + output vectors = ./znp.mo use symmetry = F symmetry adapt = F @@ -1245,8 +1193,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d @@ -1270,7 +1217,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 LUMO = -0.080694 - Starting SCF solution at 0.7s + Starting SCF solution at 0.6s @@ -1286,36 +1233,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 1.035D+03 #integrals = 4.349D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -1776.8117451822 2.55D+00 7.59D-01 0.7 - 2 -1777.2824064815 1.80D-01 9.88D-02 0.7 - 3 -1777.2840481096 7.05D-03 3.95D-03 0.8 - 4 -1777.2840630839 8.93D-06 4.80D-06 0.8 + 1 -1776.8117451815 2.55D+00 8.03D-01 0.8 + 2 -1777.2824064808 1.80D-01 9.88D-02 0.9 + 3 -1777.2840481089 7.05D-03 3.95D-03 1.1 + 4 -1777.2840630832 8.93D-06 4.80D-06 1.4 Final UHF results ------------------ - Total SCF energy = -1777.284063083935 - One electron energy = -2473.786404804419 - Two electron energy = 696.502341720485 + Total SCF energy = -1777.284063083237 + One electron energy = -2473.786404802393 + Two electron energy = 696.502341719156 Nuclear repulsion energy = 0.000000000000 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7503 - Time for solution = 0.2s + Time for solution = 0.8s Final alpha eigenvalues @@ -1374,243 +1318,232 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 5 Occ=1.000000D+00 E=-3.925026D+01 - MO Center= 5.1D-17, 5.2D-17, 1.6D-17, r^2= 1.4D-02 + MO Center= -1.7D-17, -1.8D-17, 1.1D-16, r^2= 1.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.795017 1 Zn py 6 0.568625 1 Zn px - 8 0.177858 1 Zn pz + 8 0.941167 1 Zn pz 6 -0.269911 1 Zn px + 7 -0.168440 1 Zn py Vector 6 Occ=1.000000D+00 E=-5.971794D+00 - MO Center= 1.2D-16, -7.6D-17, 1.6D-16, r^2= 1.5D-01 + MO Center= 4.4D-17, 1.1D-16, -2.5D-17, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.089570 1 Zn s 2 -0.476145 1 Zn s Vector 7 Occ=1.000000D+00 E=-4.174605D+00 - MO Center= -3.2D-16, 3.0D-16, 1.9D-16, r^2= 1.7D-01 + MO Center= -1.6D-16, 3.0D-17, 9.8D-18, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.050216 1 Zn px 6 -0.400691 1 Zn px - 11 -0.193849 1 Zn pz + 10 0.872619 1 Zn py 9 0.576902 1 Zn px + 7 -0.332932 1 Zn py 11 0.246051 1 Zn pz + 6 -0.220107 1 Zn px Vector 8 Occ=1.000000D+00 E=-4.174605D+00 - MO Center= -1.0D-16, -9.6D-17, 9.9D-17, r^2= 1.7D-01 + MO Center= 5.4D-17, -1.8D-17, -3.9D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 1.002192 1 Zn py 7 -0.382369 1 Zn py - 11 0.344748 1 Zn pz 9 0.177706 1 Zn px + 9 0.900933 1 Zn px 10 -0.584436 1 Zn py + 6 -0.343735 1 Zn px 7 0.222981 1 Zn py Vector 9 Occ=1.000000D+00 E=-4.174605D+00 - MO Center= -1.1D-18, 2.0D-16, -2.7D-16, r^2= 1.7D-01 + MO Center= 7.3D-17, -1.7D-16, 1.2D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.999196 1 Zn pz 8 -0.381225 1 Zn pz - 10 -0.368973 1 Zn py + 11 1.045325 1 Zn pz 8 -0.398825 1 Zn pz + 10 -0.227578 1 Zn py Vector 10 Occ=1.000000D+00 E=-1.116326D+00 - MO Center= 3.7D-17, 6.4D-17, -3.8D-17, r^2= 2.7D-01 + MO Center= -2.2D-17, 3.7D-20, -6.4D-19, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.618825 1 Zn d 2 15 0.467683 1 Zn d 1 - 14 0.236648 1 Zn d 0 12 0.234448 1 Zn d -2 - 21 0.226860 1 Zn d 2 20 0.171452 1 Zn d 1 + 16 0.835992 1 Zn d 2 21 0.306473 1 Zn d 2 Vector 11 Occ=1.000000D+00 E=-1.116326D+00 - MO Center= -2.3D-17, -6.8D-17, -4.1D-17, r^2= 2.7D-01 + MO Center= 1.7D-16, -3.2D-17, -5.3D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.776486 1 Zn d -1 12 0.319300 1 Zn d -2 - 18 0.284659 1 Zn d -1 + 12 0.835323 1 Zn d -2 17 0.306228 1 Zn d -2 Vector 12 Occ=1.000000D+00 E=-1.116326D+00 - MO Center= 7.3D-17, -2.1D-16, -6.4D-17, r^2= 2.7D-01 + MO Center= -6.6D-18, 4.6D-18, 1.3D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.731660 1 Zn d -2 13 -0.330294 1 Zn d -1 - 17 0.268225 1 Zn d -2 15 -0.243982 1 Zn d 1 + 15 0.825928 1 Zn d 1 20 0.302784 1 Zn d 1 Vector 13 Occ=1.000000D+00 E=-1.116326D+00 - MO Center= 2.7D-17, -9.0D-18, -8.4D-18, r^2= 2.7D-01 + MO Center= 2.9D-17, 1.6D-16, -6.3D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.565121 1 Zn d 0 15 -0.559522 1 Zn d 1 - 16 0.254396 1 Zn d 2 19 0.207172 1 Zn d 0 - 20 -0.205120 1 Zn d 1 + 13 0.831028 1 Zn d -1 18 0.304653 1 Zn d -1 Vector 14 Occ=1.000000D+00 E=-1.116326D+00 - MO Center= -2.8D-17, 4.3D-18, 3.8D-17, r^2= 2.7D-01 + MO Center= -3.7D-17, -3.9D-18, -2.4D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.579865 1 Zn d 0 16 -0.505722 1 Zn d 2 - 15 0.339669 1 Zn d 1 19 0.212577 1 Zn d 0 - 21 -0.185397 1 Zn d 2 + 14 0.838482 1 Zn d 0 19 0.307386 1 Zn d 0 Vector 15 Occ=1.000000D+00 E=-6.054910D-01 - MO Center= 1.3D-18, -1.9D-18, 9.3D-19, r^2= 2.2D+00 + MO Center= -3.7D-18, -3.0D-18, 4.1D-18, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993527 1 Zn s 3 -0.440624 1 Zn s Vector 16 Occ=0.000000D+00 E=-3.686734D-02 - MO Center= 5.8D-18, 8.6D-18, 3.2D-18, r^2= 8.3D+00 + MO Center= 9.0D-18, -4.0D-17, 1.1D-17, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.822855 1 Zn s 4 -1.671471 1 Zn s - 3 0.315964 1 Zn s + 5 -1.822855 1 Zn s 4 1.671471 1 Zn s + 3 -0.315964 1 Zn s Vector 17 Occ=0.000000D+00 E= 1.310387D+00 - MO Center= 5.2D-19, -8.1D-18, 8.7D-18, r^2= 8.8D-01 + MO Center= -1.6D-18, 1.2D-17, 4.0D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.003493 1 Zn d -1 13 -0.648188 1 Zn d -1 + 19 1.021457 1 Zn d 0 14 -0.659792 1 Zn d 0 Vector 18 Occ=0.000000D+00 E= 1.310387D+00 - MO Center= -1.8D-18, 4.4D-18, 1.6D-19, r^2= 8.8D-01 + MO Center= -9.7D-18, -6.6D-18, -1.0D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.004455 1 Zn d 2 16 -0.648810 1 Zn d 2 - 17 -0.175806 1 Zn d -2 + 17 1.021857 1 Zn d -2 12 -0.660050 1 Zn d -2 Vector 19 Occ=0.000000D+00 E= 1.310387D+00 - MO Center= 6.8D-18, 5.7D-19, -1.1D-18, r^2= 8.8D-01 + MO Center= -8.0D-18, -1.9D-18, -3.6D-19, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.002945 1 Zn d -2 12 -0.647835 1 Zn d -2 - 18 -0.164407 1 Zn d -1 21 0.159467 1 Zn d 2 + 20 0.925772 1 Zn d 1 15 -0.597986 1 Zn d 1 + 21 -0.355250 1 Zn d 2 18 -0.270567 1 Zn d -1 + 16 0.229467 1 Zn d 2 13 0.174768 1 Zn d -1 Vector 20 Occ=0.000000D+00 E= 1.310387D+00 - MO Center= 2.2D-18, -2.4D-19, 2.9D-18, r^2= 8.8D-01 + MO Center= -2.6D-18, -7.3D-19, 7.4D-19, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.019481 1 Zn d 1 15 -0.658516 1 Zn d 1 + 21 0.946280 1 Zn d 2 16 -0.611233 1 Zn d 2 + 20 0.286706 1 Zn d 1 18 -0.266614 1 Zn d -1 + 15 -0.185192 1 Zn d 1 13 0.172215 1 Zn d -1 Vector 21 Occ=0.000000D+00 E= 1.310387D+00 - MO Center= 3.5D-18, 2.5D-18, 2.5D-18, r^2= 8.8D-01 + MO Center= 1.8D-18, -7.1D-18, 1.0D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.023756 1 Zn d 0 14 -0.661277 1 Zn d 0 + 18 0.954357 1 Zn d -1 13 -0.616450 1 Zn d -1 + 20 0.341380 1 Zn d 1 15 -0.220508 1 Zn d 1 + 21 0.169349 1 Zn d 2 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 5 Occ=1.000000D+00 E=-3.925014D+01 - MO Center= -1.4D-17, 7.4D-17, 7.5D-17, r^2= 1.4D-02 + MO Center= -1.4D-17, -2.6D-18, 2.8D-17, r^2= 1.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.680200 1 Zn pz 7 0.679878 1 Zn py - 6 -0.249144 1 Zn px + 8 0.836623 1 Zn pz 6 -0.503853 1 Zn px + 7 -0.182134 1 Zn py Vector 6 Occ=1.000000D+00 E=-5.960098D+00 - MO Center= 1.3D-15, -1.1D-15, -8.3D-16, r^2= 1.5D-01 + MO Center= 2.9D-17, 1.3D-16, -9.7D-18, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.089101 1 Zn s 2 -0.476158 1 Zn s Vector 7 Occ=1.000000D+00 E=-4.171525D+00 - MO Center= -1.0D-15, -3.1D-16, -4.0D-16, r^2= 1.7D-01 + MO Center= -2.2D-17, -3.8D-16, 1.3D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.935604 1 Zn px 10 0.522705 1 Zn py - 6 -0.357006 1 Zn px 7 -0.199453 1 Zn py + 10 1.033212 1 Zn py 7 -0.394252 1 Zn py + 9 0.256858 1 Zn px Vector 8 Occ=1.000000D+00 E=-4.171525D+00 - MO Center= -1.1D-15, 1.6D-15, 1.5D-16, r^2= 1.7D-01 + MO Center= 1.6D-16, 2.6D-17, -1.0D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.929047 1 Zn py 9 -0.528456 1 Zn px - 7 -0.354505 1 Zn py 6 0.201647 1 Zn px + 9 1.043261 1 Zn px 6 -0.398086 1 Zn px + 10 -0.251227 1 Zn py Vector 9 Occ=1.000000D+00 E=-4.171525D+00 - MO Center= 3.9D-16, 2.4D-16, 6.9D-16, r^2= 1.7D-01 + MO Center= 8.6D-17, -2.1D-18, 1.9D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.065904 1 Zn pz 8 -0.406726 1 Zn pz + 11 1.063105 1 Zn pz 8 -0.405658 1 Zn pz + 10 0.155489 1 Zn py Vector 10 Occ=1.000000D+00 E=-1.113695D+00 - MO Center= -4.8D-16, 9.6D-17, 4.3D-16, r^2= 2.7D-01 + MO Center= -3.4D-17, 1.6D-16, 2.8D-20, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.742493 1 Zn d 1 12 -0.301631 1 Zn d -2 - 13 -0.265385 1 Zn d -1 20 0.263075 1 Zn d 1 + 16 0.845478 1 Zn d 2 21 0.299564 1 Zn d 2 Vector 11 Occ=1.000000D+00 E=-1.113695D+00 - MO Center= 1.6D-16, -9.2D-17, -2.0D-16, r^2= 2.7D-01 + MO Center= 7.3D-17, -5.4D-17, -1.2D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.683410 1 Zn d -1 12 -0.499527 1 Zn d -2 - 18 0.242141 1 Zn d -1 17 -0.176989 1 Zn d -2 + 12 0.844973 1 Zn d -2 17 0.299385 1 Zn d -2 Vector 12 Occ=1.000000D+00 E=-1.113695D+00 - MO Center= -1.8D-17, -3.2D-16, 3.4D-16, r^2= 2.7D-01 + MO Center= 3.5D-18, 8.5D-19, -2.7D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.610954 1 Zn d -2 13 0.409229 1 Zn d -1 - 15 0.405780 1 Zn d 1 17 0.216469 1 Zn d -2 + 15 0.847605 1 Zn d 1 20 0.300317 1 Zn d 1 Vector 13 Occ=1.000000D+00 E=-1.113695D+00 - MO Center= 1.3D-16, -1.6D-18, 2.2D-17, r^2= 2.7D-01 + MO Center= -1.5D-18, 5.2D-17, -1.7D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.834182 1 Zn d 2 21 0.295561 1 Zn d 2 + 13 0.848318 1 Zn d -1 18 0.300570 1 Zn d -1 Vector 14 Occ=1.000000D+00 E=-1.113695D+00 - MO Center= 1.5D-16, 1.2D-17, 1.4D-18, r^2= 2.7D-01 + MO Center= -1.6D-17, 4.0D-17, -4.1D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.822541 1 Zn d 0 19 0.291437 1 Zn d 0 + 14 0.849023 1 Zn d 0 19 0.300820 1 Zn d 0 Vector 15 Occ=0.000000D+00 E=-2.684030D-01 - MO Center= -3.4D-17, -1.6D-17, 8.7D-18, r^2= 3.0D+00 + MO Center= -3.5D-17, 1.2D-16, -3.7D-17, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631932 1 Zn s 5 0.472083 1 Zn s 3 -0.367641 1 Zn s Vector 16 Occ=0.000000D+00 E=-5.431111D-03 - MO Center= -9.8D-19, 1.2D-17, 6.6D-18, r^2= 7.4D+00 + MO Center= 4.4D-18, -2.6D-17, 5.9D-18, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.838896 1 Zn s 5 -1.763652 1 Zn s 3 -0.399801 1 Zn s Vector 17 Occ=0.000000D+00 E= 1.339467D+00 - MO Center= 9.0D-19, -6.9D-19, 5.3D-18, r^2= 8.8D-01 + MO Center= -8.5D-18, -6.0D-18, -7.0D-20, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.010955 1 Zn d -1 13 -0.644613 1 Zn d -1 - 17 0.202891 1 Zn d -2 + 17 1.022620 1 Zn d -2 12 -0.652051 1 Zn d -2 Vector 18 Occ=0.000000D+00 E= 1.339467D+00 - MO Center= -1.1D-18, -2.0D-18, 2.3D-18, r^2= 8.8D-01 + MO Center= -7.6D-18, 1.6D-18, -3.9D-19, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.943707 1 Zn d 1 15 -0.601734 1 Zn d 1 - 17 0.360213 1 Zn d -2 12 -0.229682 1 Zn d -2 - 19 0.150375 1 Zn d 0 + 21 1.022027 1 Zn d 2 16 -0.651673 1 Zn d 2 Vector 19 Occ=0.000000D+00 E= 1.339467D+00 - MO Center= 4.5D-18, 1.0D-18, -2.7D-19, r^2= 8.8D-01 + MO Center= -9.8D-18, -5.0D-18, 2.5D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.933798 1 Zn d -2 12 -0.595416 1 Zn d -2 - 20 -0.373188 1 Zn d 1 15 0.237955 1 Zn d 1 - 18 -0.198150 1 Zn d -1 + 20 0.918750 1 Zn d 1 15 -0.585821 1 Zn d 1 + 18 -0.466954 1 Zn d -1 13 0.297743 1 Zn d -1 Vector 20 Occ=0.000000D+00 E= 1.339467D+00 - MO Center= -1.7D-18, 7.1D-18, -4.1D-18, r^2= 8.8D-01 + MO Center= 2.7D-18, -5.8D-18, 4.1D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.773081 1 Zn d 2 19 0.652185 1 Zn d 0 - 16 -0.492938 1 Zn d 2 14 -0.415851 1 Zn d 0 - 20 -0.182263 1 Zn d 1 + 18 0.918833 1 Zn d -1 13 -0.585874 1 Zn d -1 + 20 0.466768 1 Zn d 1 15 -0.297624 1 Zn d 1 Vector 21 Occ=0.000000D+00 E= 1.339467D+00 - MO Center= 5.3D-18, -1.8D-19, -1.9D-18, r^2= 8.8D-01 + MO Center= -2.9D-18, 1.3D-17, 1.7D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.778680 1 Zn d 0 21 -0.666038 1 Zn d 2 - 14 -0.496508 1 Zn d 0 16 0.424685 1 Zn d 2 + 19 1.030752 1 Zn d 0 14 -0.657237 1 Zn d 0 center of mass @@ -1714,7 +1647,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 14.00 1.00 1.00 1.00 0.00 0.00 3.00 3.00 4.08 0.92 + 1 Zn 30 14.00 1.00 1.00 1.00 0.00 -0.00 3.00 3.00 4.08 0.92 Mulliken analysis of the spin density ------------------------------------- @@ -1726,9 +1659,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.002684 1 Zn s 4 0.910641 1 Zn s 5 0.086571 1 Zn s - 6 0.000000 1 Zn px - 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz + 6 -0.000000 1 Zn px + 7 -0.000000 1 Zn py + 8 -0.000000 1 Zn pz 9 0.000000 1 Zn px 10 0.000000 1 Zn py 11 0.000000 1 Zn pz @@ -1745,7 +1678,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 0.00 0.00 -0.04 0.04 + 1 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 -0.00 0.00 -0.04 0.04 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -1754,22 +1687,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -15.000000 -14.000000 30.000000 - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 2 2 0 0 -7.512170 -5.056302 -2.455868 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -7.512170 -5.056302 -2.455868 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -7.512170 -5.056302 -2.455868 0.000000 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.4s wall: 0.5s + Task times cpu: 1.0s wall: 1.0s NWChem Input Module @@ -1792,7 +1725,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 charge = 1.00 wavefunction = UHF input vectors = fragment - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo + output vectors = ./zna.mo use symmetry = F symmetry adapt = F @@ -1801,12 +1734,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 1.0s + Forming initial guess at 1.6s Fragment Molecular Orbital Initial Guess @@ -1857,7 +1789,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 nvirtual 7 - Starting SCF solution at 1.0s + Starting SCF solution at 1.6s @@ -1873,34 +1805,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 5.322D+03 #integrals = 2.182D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443452803 1.36D-03 4.45D-04 1.1 - 2 -3554.8443453423 2.59D-05 8.63D-06 1.1 + 1 -3554.8443452786 1.36D-03 4.46D-04 1.8 + 2 -3554.8443453407 2.59D-05 8.63D-06 2.1 Final UHF results ------------------ - Total SCF energy = -3554.844345342329 - One electron energy = -5051.536209778033 - Two electron energy = 1449.065912025731 + Total SCF energy = -3554.844345340661 + One electron energy = -5051.536209853561 + Two electron energy = 1449.065912102926 Nuclear repulsion energy = 47.625952409973 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7503 - Time for solution = 0.3s + Time for solution = 0.6s Final alpha eigenvalues @@ -1997,291 +1926,287 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.116325D+00 - MO Center= -6.6D-17, -2.8D-15, -5.0D+00, r^2= 2.7D-01 + MO Center= 4.8D-15, 7.4D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.843670 2 Zn d -2 38 0.309288 2 Zn d -2 + 33 0.844234 2 Zn d -2 38 0.309495 2 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.116325D+00 - MO Center= -3.1D-15, 2.9D-15, -5.0D+00, r^2= 2.7D-01 + MO Center= 5.1D-15, 7.8D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.843670 2 Zn d 2 42 0.309288 2 Zn d 2 + 37 0.844234 2 Zn d 2 42 0.309495 2 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.116325D+00 - MO Center= -1.3D-14, 3.2D-14, -5.0D+00, r^2= 2.7D-01 + MO Center= -1.5D-15, 1.0D-14, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.793455 2 Zn d -1 39 0.290879 2 Zn d -1 - 36 0.288645 2 Zn d 1 + 34 0.835819 2 Zn d -1 39 0.306410 2 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.116325D+00 - MO Center= 3.1D-15, -1.3D-15, -5.0D+00, r^2= 2.7D-01 + MO Center= 7.2D-15, 2.5D-16, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.793455 2 Zn d 1 41 0.290879 2 Zn d 1 - 34 -0.288645 2 Zn d -1 + 36 0.835819 2 Zn d 1 41 0.306410 2 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.116325D+00 - MO Center= -4.6D-15, -1.5D-14, -5.0D+00, r^2= 2.7D-01 + MO Center= 2.8D-15, 3.8D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844327 2 Zn d 0 40 0.309529 2 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.195813D-01 - MO Center= -6.4D-14, -1.2D-13, 5.0D+00, r^2= 2.7D-01 + MO Center= 4.7D-16, 1.0D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844604 1 Zn d 0 19 0.309099 1 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.195678D-01 - MO Center= -1.2D-14, 9.3D-15, 5.0D+00, r^2= 2.7D-01 + MO Center= -8.8D-16, -1.5D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.649788 1 Zn d -1 15 0.539580 1 Zn d 1 - 18 0.237789 1 Zn d -1 20 0.197458 1 Zn d 1 + 13 0.806555 1 Zn d -1 18 0.295157 1 Zn d -1 + 15 0.250682 1 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.195678D-01 - MO Center= 9.5D-14, 9.0D-14, 5.0D+00, r^2= 2.7D-01 + MO Center= 4.3D-16, -2.6D-16, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.649788 1 Zn d 1 13 -0.539580 1 Zn d -1 - 20 0.237789 1 Zn d 1 18 -0.197458 1 Zn d -1 + 15 0.806555 1 Zn d 1 20 0.295157 1 Zn d 1 + 13 -0.250682 1 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.195281D-01 - MO Center= -2.5D-14, 2.5D-14, 5.0D+00, r^2= 2.7D-01 + MO Center= -8.5D-16, 1.1D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.818512 1 Zn d -2 17 0.299485 1 Zn d -2 - 16 0.208454 1 Zn d 2 + 16 0.844155 1 Zn d 2 21 0.308868 1 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.195281D-01 - MO Center= 5.8D-15, -6.8D-15, 5.0D+00, r^2= 2.7D-01 + MO Center= 8.6D-16, -5.3D-16, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.818512 1 Zn d 2 21 0.299485 1 Zn d 2 - 12 -0.208454 1 Zn d -2 + 12 0.844155 1 Zn d -2 17 0.308868 1 Zn d -2 Vector 29 Occ=1.000000D+00 E=-6.054906D-01 - MO Center= 3.7D-16, -2.6D-16, -5.0D+00, r^2= 2.2D+00 + MO Center= -3.3D-16, 2.1D-15, -5.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.993532 2 Zn s 24 -0.440625 2 Zn s Vector 30 Occ=1.000000D+00 E=-3.401135D-01 - MO Center= 5.3D-18, -1.4D-18, 5.0D+00, r^2= 2.8D+00 + MO Center= -3.7D-19, -2.1D-19, 5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708224 1 Zn s 5 0.397974 1 Zn s 3 -0.383442 1 Zn s Vector 31 Occ=0.000000D+00 E=-3.686848D-02 - MO Center= -1.3D-19, -3.2D-19, -5.0D+00, r^2= 8.3D+00 + MO Center= 3.7D-15, 4.5D-14, -5.0D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.822838 2 Zn s 25 -1.671452 2 Zn s - 24 0.315960 2 Zn s + 26 -1.822838 2 Zn s 25 1.671452 2 Zn s + 24 -0.315960 2 Zn s Vector 32 Occ=0.000000D+00 E= 1.268654D-01 - MO Center= 9.9D-18, 1.8D-17, 5.0D+00, r^2= 7.6D+00 + MO Center= 1.3D-17, -3.0D-17, 5.0D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.810883 1 Zn s 5 -1.781835 1 Zn s 3 -0.383552 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.310388D+00 - MO Center= -7.6D-16, 9.9D-16, -5.0D+00, r^2= 8.8D-01 + MO Center= 4.6D-17, -3.2D-16, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.028518 2 Zn d -2 33 -0.664353 2 Zn d -2 + 38 1.029014 2 Zn d -2 33 -0.664673 2 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.310388D+00 - MO Center= -3.4D-16, -4.6D-16, -5.0D+00, r^2= 8.8D-01 + MO Center= 9.6D-18, -4.4D-16, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.028518 2 Zn d 2 37 -0.664353 2 Zn d 2 + 42 1.029014 2 Zn d 2 37 -0.664673 2 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.310388D+00 - MO Center= 2.1D-14, -1.1D-15, -5.0D+00, r^2= 8.8D-01 + MO Center= 1.9D-15, -1.5D-14, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.027573 2 Zn d 1 36 -0.663743 2 Zn d 1 + 39 1.020453 2 Zn d -1 34 -0.659144 2 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.310388D+00 - MO Center= -1.6D-15, -3.0D-14, -5.0D+00, r^2= 8.8D-01 + MO Center= -2.9D-15, -3.8D-16, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.027573 2 Zn d -1 34 -0.663743 2 Zn d -1 + 41 1.020453 2 Zn d 1 36 -0.659144 2 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.310388D+00 - MO Center= 7.3D-16, -1.0D-14, -5.0D+00, r^2= 8.8D-01 + MO Center= -7.4D-15, 6.9D-15, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029014 2 Zn d 0 35 -0.664673 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.601672D+00 - MO Center= 8.7D-17, 3.8D-17, 5.0D+00, r^2= 8.8D-01 + MO Center= 3.4D-17, 8.7D-17, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029143 1 Zn d 0 14 -0.664321 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.601735D+00 - MO Center= 6.5D-17, 8.7D-17, 5.0D+00, r^2= 8.8D-01 + MO Center= 4.0D-17, -8.3D-18, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.831884 1 Zn d -1 20 -0.605900 1 Zn d 1 - 13 -0.536976 1 Zn d -1 15 0.391105 1 Zn d 1 + 20 1.021433 1 Zn d 1 15 -0.659329 1 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.601735D+00 - MO Center= 5.1D-17, -4.0D-17, 5.0D+00, r^2= 8.8D-01 + MO Center= 1.5D-17, 1.3D-16, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.831884 1 Zn d 1 18 0.605900 1 Zn d -1 - 15 -0.536976 1 Zn d 1 13 -0.391105 1 Zn d -1 + 18 1.021433 1 Zn d -1 13 -0.659329 1 Zn d -1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.113694D+00 - MO Center= 5.0D-15, -4.8D-15, -5.0D+00, r^2= 2.7D-01 + MO Center= 4.8D-16, 6.9D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.637581 2 Zn d -2 37 0.561753 2 Zn d 2 - 38 0.225903 2 Zn d -2 42 0.199036 2 Zn d 2 + 33 0.846093 2 Zn d -2 38 0.299782 2 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.113694D+00 - MO Center= 5.2D-15, -6.2D-16, -5.0D+00, r^2= 2.7D-01 + MO Center= 2.9D-15, 4.7D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.637581 2 Zn d 2 33 -0.561753 2 Zn d -2 - 42 0.225903 2 Zn d 2 38 -0.199036 2 Zn d -2 + 37 0.846093 2 Zn d 2 42 0.299782 2 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.113694D+00 - MO Center= 3.1D-16, -6.6D-15, -5.0D+00, r^2= 2.7D-01 + MO Center= 3.4D-15, 3.1D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.837021 2 Zn d -1 39 0.296567 2 Zn d -1 + 34 0.836015 2 Zn d -1 39 0.296211 2 Zn d -1 + 36 -0.152166 2 Zn d 1 Vector 22 Occ=1.000000D+00 E=-1.113694D+00 - MO Center= -1.1D-14, -3.6D-16, -5.0D+00, r^2= 2.7D-01 + MO Center= 6.4D-15, -3.5D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.837021 2 Zn d 1 41 0.296567 2 Zn d 1 + 36 0.836015 2 Zn d 1 41 0.296211 2 Zn d 1 + 34 0.152166 2 Zn d -1 Vector 23 Occ=1.000000D+00 E=-1.113694D+00 - MO Center= 2.3D-14, 9.9D-15, -5.0D+00, r^2= 2.7D-01 + MO Center= 4.8D-15, -2.4D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.849750 2 Zn d 0 40 0.301077 2 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.195812D-01 - MO Center= 5.3D-14, 1.0D-13, 5.0D+00, r^2= 2.7D-01 + MO Center= 2.1D-16, 5.7D-16, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844604 1 Zn d 0 19 0.309099 1 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.195678D-01 - MO Center= -1.3D-14, -1.1D-14, 5.0D+00, r^2= 2.7D-01 + MO Center= -6.7D-15, -2.6D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.807816 1 Zn d 1 20 0.295619 1 Zn d 1 - 13 0.246588 1 Zn d -1 + 15 0.778320 1 Zn d 1 13 -0.328008 1 Zn d -1 + 20 0.284825 1 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.195678D-01 - MO Center= -1.1D-13, -1.3D-13, 5.0D+00, r^2= 2.7D-01 + MO Center= -1.2D-15, -1.3D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.807816 1 Zn d -1 18 0.295619 1 Zn d -1 - 15 -0.246588 1 Zn d 1 + 13 0.778320 1 Zn d -1 15 0.328008 1 Zn d 1 + 18 0.284825 1 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.195281D-01 - MO Center= 7.0D-14, 3.9D-14, 5.0D+00, r^2= 2.7D-01 + MO Center= 5.3D-15, -4.7D-16, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844360 1 Zn d -2 17 0.308943 1 Zn d -2 + 16 0.842424 1 Zn d 2 21 0.308234 1 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.195281D-01 - MO Center= -2.6D-15, -1.7D-16, 5.0D+00, r^2= 2.7D-01 + MO Center= 2.4D-15, 3.8D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844360 1 Zn d 2 21 0.308943 1 Zn d 2 + 12 0.842424 1 Zn d -2 17 0.308234 1 Zn d -2 Vector 29 Occ=1.000000D+00 E=-3.401134D-01 - MO Center= 3.3D-18, -7.0D-19, 5.0D+00, r^2= 2.8D+00 + MO Center= 9.9D-19, 2.1D-18, 5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708224 1 Zn s 5 0.397974 1 Zn s 3 -0.383442 1 Zn s Vector 30 Occ=0.000000D+00 E=-2.684025D-01 - MO Center= 1.2D-17, -8.1D-18, -5.0D+00, r^2= 3.0D+00 + MO Center= 3.6D-14, -7.5D-14, -5.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.631931 2 Zn s 26 0.472083 2 Zn s 24 -0.367640 2 Zn s Vector 31 Occ=0.000000D+00 E=-5.432716D-03 - MO Center= 2.8D-18, -2.3D-18, -5.0D+00, r^2= 7.4D+00 + MO Center= 2.8D-14, -5.8D-14, -5.0D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.838872 2 Zn s 26 -1.763625 2 Zn s 24 -0.399796 2 Zn s Vector 32 Occ=0.000000D+00 E= 1.268661D-01 - MO Center= 2.1D-17, -7.1D-18, 5.0D+00, r^2= 7.6D+00 + MO Center= 1.9D-16, -6.5D-19, 5.0D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.810876 1 Zn s 5 -1.781829 1 Zn s 3 -0.383550 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.339468D+00 - MO Center= -7.6D-16, -7.0D-18, -5.0D+00, r^2= 8.8D-01 + MO Center= 1.2D-15, -1.3D-15, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.031451 2 Zn d -2 33 -0.657682 2 Zn d -2 + 38 1.031481 2 Zn d -2 33 -0.657701 2 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.339468D+00 - MO Center= 6.8D-17, -2.7D-17, -5.0D+00, r^2= 8.8D-01 + MO Center= 1.2D-15, -2.9D-16, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.031451 2 Zn d 2 37 -0.657682 2 Zn d 2 + 42 1.031481 2 Zn d 2 37 -0.657701 2 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.339468D+00 - MO Center= 9.8D-17, -9.7D-16, -5.0D+00, r^2= 8.8D-01 + MO Center= -1.2D-16, -3.3D-14, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.026433 2 Zn d -1 34 -0.654482 2 Zn d -1 + 39 1.031512 2 Zn d -1 34 -0.657721 2 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.339468D+00 - MO Center= 4.0D-15, 4.0D-16, -5.0D+00, r^2= 8.8D-01 + MO Center= -1.2D-14, 3.9D-17, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.026433 2 Zn d 1 36 -0.654482 2 Zn d 1 + 41 1.031512 2 Zn d 1 36 -0.657721 2 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.339468D+00 - MO Center= -1.6D-14, -1.6D-15, -5.0D+00, r^2= 8.8D-01 + MO Center= -1.1D-14, 3.3D-15, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.031519 2 Zn d 0 35 -0.657725 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.601672D+00 - MO Center= 4.8D-17, -1.2D-16, 5.0D+00, r^2= 8.8D-01 + MO Center= -3.3D-17, -2.8D-17, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029143 1 Zn d 0 14 -0.664321 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.601735D+00 - MO Center= -1.1D-17, -1.8D-16, 5.0D+00, r^2= 8.8D-01 + MO Center= -5.2D-17, -2.2D-17, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.027213 1 Zn d -1 13 -0.663060 1 Zn d -1 + 20 0.951422 1 Zn d 1 15 -0.614138 1 Zn d 1 + 18 -0.392352 1 Zn d -1 13 0.253261 1 Zn d -1 Vector 40 Occ=0.000000D+00 E= 1.601735D+00 - MO Center= 7.4D-17, -5.1D-18, 5.0D+00, r^2= 8.8D-01 + MO Center= 6.3D-18, -2.0D-17, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.027213 1 Zn d 1 15 -0.663060 1 Zn d 1 + 18 0.951422 1 Zn d -1 13 -0.614138 1 Zn d -1 + 20 0.392352 1 Zn d 1 15 -0.253261 1 Zn d 1 center of mass @@ -2451,7 +2376,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 Zn 30 15.00 1.00 1.00 1.00 0.64 0.36 3.00 3.00 4.04 0.96 - 2 Zn 30 14.00 1.00 1.00 1.00 0.00 0.00 3.00 3.00 4.08 0.92 + 2 Zn 30 14.00 1.00 1.00 1.00 0.00 -0.00 3.00 3.00 4.08 0.92 Mulliken analysis of the spin density ------------------------------------- @@ -2462,18 +2387,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0.000000 1 Zn s 3 0.000000 1 Zn s 4 0.000001 1 Zn s - 5 0.000000 1 Zn s + 5 -0.000000 1 Zn s 6 0.000000 1 Zn px 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz + 8 -0.000000 1 Zn pz 9 0.000000 1 Zn px 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz - 12 0.000000 1 Zn d -2 - 13 0.000000 1 Zn d -1 - 14 0.000000 1 Zn d 0 - 15 0.000000 1 Zn d 1 - 16 0.000000 1 Zn d 2 + 11 -0.000000 1 Zn pz + 12 -0.000000 1 Zn d -2 + 13 -0.000000 1 Zn d -1 + 14 -0.000000 1 Zn d 0 + 15 -0.000000 1 Zn d 1 + 16 -0.000000 1 Zn d 2 17 0.000000 1 Zn d -2 18 0.000000 1 Zn d -1 19 0.000000 1 Zn d 0 @@ -2488,8 +2413,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.000000 2 Zn py 29 0.000000 2 Zn pz 30 0.000000 2 Zn px - 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz + 31 -0.000000 2 Zn py + 32 -0.000000 2 Zn pz 33 -0.007174 2 Zn d -2 34 -0.007174 2 Zn d -1 35 -0.007174 2 Zn d 0 @@ -2503,8 +2428,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 0.00 0.00 -0.04 0.04 + 1 Zn 30 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 2 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 0.00 -0.00 -0.04 0.04 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -2513,22 +2438,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 0.000000 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 1 0 0 1 -9.448587 0.000016 -9.448603 0.000000 2 2 0 0 -19.210411 -10.905416 -8.304995 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 0.000000 2 0 2 0 -19.210411 -10.905416 -8.304995 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 2 0 0 2 70.065841 -2689.203834 -2597.326793 5356.596468 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.7s wall: 0.7s NWChem Input Module @@ -2551,7 +2476,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 charge = 1.00 wavefunction = UHF input vectors = fragment - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo + output vectors = ./znb.mo use symmetry = F symmetry adapt = F @@ -2560,12 +2485,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 1.4s + Forming initial guess at 2.3s Fragment Molecular Orbital Initial Guess @@ -2616,7 +2540,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 nvirtual 6 - Starting SCF solution at 1.4s + Starting SCF solution at 2.3s @@ -2632,34 +2556,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 #quartets = 5.322D+03 #integrals = 2.182D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443452803 1.36D-03 4.45D-04 1.4 - 2 -3554.8443453423 2.59D-05 8.63D-06 1.4 + 1 -3554.8443452786 1.36D-03 4.46D-04 2.5 + 2 -3554.8443453407 2.59D-05 8.63D-06 2.8 Final UHF results ------------------ - Total SCF energy = -3554.844345342336 - One electron energy = -5051.536209778041 - Two electron energy = 1449.065912025732 + Total SCF energy = -3554.844345340669 + One electron energy = -5051.536209853570 + Two electron energy = 1449.065912102928 Nuclear repulsion energy = 47.625952409973 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7503 - Time for solution = 0.3s + Time for solution = 0.5s Final alpha eigenvalues @@ -2756,283 +2677,291 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.116325D+00 - MO Center= 5.4D-15, -5.1D-15, 5.0D+00, r^2= 2.7D-01 + MO Center= 5.3D-15, -2.8D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.837871 1 Zn d -2 17 0.307162 1 Zn d -2 + 12 0.833499 1 Zn d -2 17 0.305559 1 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.116325D+00 - MO Center= -2.3D-15, -9.1D-15, 5.0D+00, r^2= 2.7D-01 + MO Center= 4.2D-15, -2.3D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.837871 1 Zn d 2 21 0.307162 1 Zn d 2 + 16 0.833499 1 Zn d 2 21 0.305559 1 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.116325D+00 - MO Center= 1.0D-14, 6.0D-15, 5.0D+00, r^2= 2.7D-01 + MO Center= 6.6D-16, 5.3D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.835406 1 Zn d 1 20 0.306258 1 Zn d 1 + 13 0.842806 1 Zn d -1 18 0.308971 1 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.116325D+00 - MO Center= -5.5D-15, -2.2D-15, 5.0D+00, r^2= 2.7D-01 + MO Center= 8.1D-15, 7.5D-16, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.835406 1 Zn d -1 18 0.306258 1 Zn d -1 + 15 0.842806 1 Zn d 1 20 0.308971 1 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.116325D+00 - MO Center= 9.4D-16, 1.5D-14, 5.0D+00, r^2= 2.7D-01 + MO Center= 3.1D-15, 4.0D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844327 1 Zn d 0 19 0.309529 1 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.195813D-01 - MO Center= 4.3D-14, -1.2D-13, -5.0D+00, r^2= 2.7D-01 + MO Center= -1.7D-16, -4.4D-16, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844604 2 Zn d 0 40 0.309099 2 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.195678D-01 - MO Center= -2.7D-14, 1.2D-13, -5.0D+00, r^2= 2.7D-01 + MO Center= -1.7D-15, -2.8D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.833853 2 Zn d -1 39 0.305147 2 Zn d -1 + 36 0.696560 2 Zn d 1 34 0.477677 2 Zn d -1 + 41 0.254905 2 Zn d 1 39 0.174805 2 Zn d -1 Vector 26 Occ=1.000000D+00 E=-8.195678D-01 - MO Center= 3.9D-14, -9.3D-15, -5.0D+00, r^2= 2.7D-01 + MO Center= -5.3D-16, 7.6D-16, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.833853 2 Zn d 1 41 0.305147 2 Zn d 1 + 34 0.696560 2 Zn d -1 36 -0.477677 2 Zn d 1 + 39 0.254905 2 Zn d -1 41 -0.174805 2 Zn d 1 Vector 27 Occ=1.000000D+00 E=-8.195281D-01 - MO Center= 6.9D-15, 7.7D-15, -5.0D+00, r^2= 2.7D-01 + MO Center= -4.1D-16, 5.6D-16, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.829899 2 Zn d -2 38 0.303651 2 Zn d -2 - 37 -0.157109 2 Zn d 2 + 33 0.806946 2 Zn d -2 38 0.295253 2 Zn d -2 + 37 -0.249505 2 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.195281D-01 - MO Center= -6.1D-14, 4.4D-15, -5.0D+00, r^2= 2.7D-01 + MO Center= 2.7D-15, 2.0D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.829899 2 Zn d 2 42 0.303651 2 Zn d 2 - 33 0.157109 2 Zn d -2 + 37 0.806946 2 Zn d 2 42 0.295253 2 Zn d 2 + 33 0.249505 2 Zn d -2 Vector 29 Occ=1.000000D+00 E=-6.054906D-01 - MO Center= 4.1D-16, -6.1D-16, 5.0D+00, r^2= 2.2D+00 + MO Center= 1.5D-15, 2.9D-15, 5.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993532 1 Zn s 3 -0.440625 1 Zn s Vector 30 Occ=1.000000D+00 E=-3.401135D-01 - MO Center= -1.4D-19, -8.2D-18, -5.0D+00, r^2= 2.8D+00 + MO Center= 9.5D-19, -2.1D-18, -5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.708224 2 Zn s 26 0.397974 2 Zn s 24 -0.383442 2 Zn s Vector 31 Occ=0.000000D+00 E=-3.686848D-02 - MO Center= 9.7D-15, -8.2D-15, 5.0D+00, r^2= 8.3D+00 + MO Center= 3.7D-14, 5.6D-14, 5.0D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.822838 1 Zn s 4 -1.671452 1 Zn s - 3 0.315960 1 Zn s + 5 -1.822838 1 Zn s 4 1.671452 1 Zn s + 3 -0.315960 1 Zn s Vector 32 Occ=0.000000D+00 E= 1.268654D-01 - MO Center= 1.4D-18, 1.2D-17, -5.0D+00, r^2= 7.6D+00 + MO Center= 9.0D-18, -3.0D-17, -5.0D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.810883 2 Zn s 26 -1.781835 2 Zn s 24 -0.383552 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.310388D+00 - MO Center= 3.6D-16, 1.0D-16, 5.0D+00, r^2= 8.8D-01 + MO Center= -1.6D-15, 6.4D-16, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.028925 1 Zn d -2 12 -0.664616 1 Zn d -2 + 17 1.028980 1 Zn d -2 12 -0.664651 1 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.310388D+00 - MO Center= 6.8D-17, -3.2D-16, 5.0D+00, r^2= 8.8D-01 + MO Center= 1.2D-16, 4.2D-16, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.028925 1 Zn d 2 16 -0.664616 1 Zn d 2 + 21 1.028980 1 Zn d 2 16 -0.664651 1 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.310388D+00 - MO Center= -1.4D-15, -1.2D-16, 5.0D+00, r^2= 8.8D-01 + MO Center= -8.5D-16, -7.6D-15, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.024947 1 Zn d 1 15 -0.662047 1 Zn d 1 + 18 1.022597 1 Zn d -1 13 -0.660528 1 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.310388D+00 - MO Center= -1.2D-18, -2.8D-16, 5.0D+00, r^2= 8.8D-01 + MO Center= -3.7D-15, 4.1D-16, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.024947 1 Zn d -1 13 -0.662047 1 Zn d -1 + 20 1.022597 1 Zn d 1 15 -0.660528 1 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.310388D+00 - MO Center= -7.2D-16, -4.0D-16, 5.0D+00, r^2= 8.8D-01 + MO Center= -3.3D-15, -5.1D-15, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029014 1 Zn d 0 14 -0.664673 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.601672D+00 - MO Center= -1.6D-17, -4.1D-17, -5.0D+00, r^2= 8.8D-01 + MO Center= 7.4D-18, -4.6D-17, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029143 2 Zn d 0 35 -0.664321 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.601735D+00 - MO Center= -3.5D-17, -6.0D-18, -5.0D+00, r^2= 8.8D-01 + MO Center= 1.9D-17, -6.6D-17, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.028420 2 Zn d 1 36 -0.663839 2 Zn d 1 + 39 0.995010 2 Zn d -1 34 -0.642274 2 Zn d -1 + 41 0.262867 2 Zn d 1 36 -0.169679 2 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.601735D+00 - MO Center= -2.9D-18, -1.4D-17, -5.0D+00, r^2= 8.8D-01 + MO Center= -2.3D-18, 2.4D-18, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.028420 2 Zn d -1 34 -0.663839 2 Zn d -1 + 41 0.995010 2 Zn d 1 36 -0.642274 2 Zn d 1 + 39 -0.262867 2 Zn d -1 34 0.169679 2 Zn d -1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.113694D+00 - MO Center= 3.6D-14, 1.4D-13, 5.0D+00, r^2= 2.7D-01 + MO Center= 4.0D-15, -3.7D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.849480 1 Zn d 2 21 0.300982 1 Zn d 2 + 12 0.776629 1 Zn d -2 16 0.344853 1 Zn d 2 + 17 0.275169 1 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.113694D+00 - MO Center= 3.1D-15, -5.7D-15, 5.0D+00, r^2= 2.7D-01 + MO Center= 4.3D-15, -3.7D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.849480 1 Zn d -2 17 0.300982 1 Zn d -2 + 16 0.776629 1 Zn d 2 12 -0.344853 1 Zn d -2 + 21 0.275169 1 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.113694D+00 - MO Center= 1.8D-14, -1.3D-13, 5.0D+00, r^2= 2.7D-01 + MO Center= -3.4D-15, -3.5D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.843100 1 Zn d -1 18 0.298721 1 Zn d -1 + 13 0.848534 1 Zn d -1 18 0.300647 1 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.113694D+00 - MO Center= -5.9D-14, 6.1D-16, 5.0D+00, r^2= 2.7D-01 + MO Center= -7.7D-15, -1.3D-17, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.843100 1 Zn d 1 20 0.298721 1 Zn d 1 + 15 0.848534 1 Zn d 1 20 0.300647 1 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.113694D+00 - MO Center= 6.0D-15, 8.8D-15, 5.0D+00, r^2= 2.7D-01 + MO Center= -9.0D-15, -2.8D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.849750 1 Zn d 0 19 0.301077 1 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.195812D-01 - MO Center= -8.5D-14, -4.3D-14, -5.0D+00, r^2= 2.7D-01 + MO Center= -1.5D-16, -2.3D-16, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844604 2 Zn d 0 40 0.309099 2 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.195678D-01 - MO Center= 1.3D-13, 1.0D-13, -5.0D+00, r^2= 2.7D-01 + MO Center= 6.3D-15, -7.5D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.740173 2 Zn d -1 36 -0.406835 2 Zn d 1 - 39 0.270865 2 Zn d -1 + 36 0.741311 2 Zn d 1 34 -0.404759 2 Zn d -1 + 41 0.271281 2 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.195678D-01 - MO Center= 5.9D-14, -5.1D-14, -5.0D+00, r^2= 2.7D-01 + MO Center= -1.9D-14, -5.3D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.740173 2 Zn d 1 34 0.406835 2 Zn d -1 - 41 0.270865 2 Zn d 1 + 34 0.741311 2 Zn d -1 36 0.404759 2 Zn d 1 + 39 0.271281 2 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.195281D-01 - MO Center= -1.0D-13, -1.0D-14, -5.0D+00, r^2= 2.7D-01 + MO Center= -1.8D-15, 1.6D-14, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.837429 2 Zn d -2 38 0.306407 2 Zn d -2 + 37 0.844284 2 Zn d 2 42 0.308915 2 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.195281D-01 - MO Center= -3.7D-15, 4.1D-15, -5.0D+00, r^2= 2.7D-01 + MO Center= 1.5D-14, -2.9D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.837429 2 Zn d 2 42 0.306407 2 Zn d 2 + 33 0.844284 2 Zn d -2 38 0.308915 2 Zn d -2 Vector 29 Occ=1.000000D+00 E=-3.401134D-01 - MO Center= 6.9D-19, -4.7D-18, -5.0D+00, r^2= 2.8D+00 + MO Center= 5.3D-19, -2.9D-18, -5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.708224 2 Zn s 26 0.397974 2 Zn s 24 -0.383442 2 Zn s Vector 30 Occ=0.000000D+00 E=-2.684025D-01 - MO Center= -1.8D-14, 1.7D-14, 5.0D+00, r^2= 3.0D+00 + MO Center= 1.4D-15, -4.2D-14, 5.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631931 1 Zn s 5 0.472083 1 Zn s 3 -0.367640 1 Zn s Vector 31 Occ=0.000000D+00 E=-5.432716D-03 - MO Center= -1.7D-14, 1.5D-14, 5.0D+00, r^2= 7.4D+00 + MO Center= 1.3D-15, -3.2D-14, 5.0D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.838872 1 Zn s 5 -1.763625 1 Zn s 3 -0.399796 1 Zn s Vector 32 Occ=0.000000D+00 E= 1.268661D-01 - MO Center= -1.1D-16, 1.4D-16, -5.0D+00, r^2= 7.6D+00 + MO Center= 9.8D-18, -3.6D-16, -5.0D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.810876 2 Zn s 26 -1.781829 2 Zn s 24 -0.383550 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.339468D+00 - MO Center= 1.0D-15, -9.0D-16, 5.0D+00, r^2= 8.8D-01 + MO Center= -5.0D-16, 1.1D-15, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.023065 1 Zn d -2 12 -0.652335 1 Zn d -2 + 17 1.031047 1 Zn d -2 12 -0.657424 1 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.339468D+00 - MO Center= 6.2D-16, -1.9D-16, 5.0D+00, r^2= 8.8D-01 + MO Center= -7.6D-17, -5.4D-17, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.023065 1 Zn d 2 16 -0.652335 1 Zn d 2 + 21 1.031047 1 Zn d 2 16 -0.657424 1 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.339468D+00 - MO Center= 5.9D-16, -6.3D-15, 5.0D+00, r^2= 8.8D-01 + MO Center= 1.9D-16, 3.5D-15, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.026580 1 Zn d -1 13 -0.654576 1 Zn d -1 + 18 1.029918 1 Zn d -1 13 -0.656705 1 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.339468D+00 - MO Center= -4.8D-15, -4.6D-16, 5.0D+00, r^2= 8.8D-01 + MO Center= 9.6D-15, -5.4D-16, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.026580 1 Zn d 1 15 -0.654576 1 Zn d 1 + 20 1.029918 1 Zn d 1 15 -0.656705 1 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.339468D+00 - MO Center= -3.1D-15, -4.4D-15, 5.0D+00, r^2= 8.8D-01 + MO Center= 7.0D-15, 2.3D-15, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.031519 1 Zn d 0 14 -0.657725 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.601672D+00 - MO Center= 9.0D-18, -2.5D-16, -5.0D+00, r^2= 8.8D-01 + MO Center= 2.2D-17, -1.5D-17, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029143 2 Zn d 0 35 -0.664321 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.601735D+00 - MO Center= -2.2D-17, -5.7D-18, -5.0D+00, r^2= 8.8D-01 + MO Center= -1.2D-18, -1.6D-17, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.025312 2 Zn d 1 36 -0.661833 2 Zn d 1 + 39 1.015630 2 Zn d -1 34 -0.655583 2 Zn d -1 + 41 -0.166256 2 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.601735D+00 - MO Center= 2.8D-17, -3.3D-16, -5.0D+00, r^2= 8.8D-01 + MO Center= 3.8D-17, -6.6D-18, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.025312 2 Zn d -1 34 -0.661833 2 Zn d -1 + 41 1.015630 2 Zn d 1 36 -0.655583 2 Zn d 1 + 39 0.166256 2 Zn d -1 center of mass @@ -3201,7 +3130,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 14.00 1.00 1.00 1.00 0.00 0.00 3.00 3.00 4.08 0.92 + 1 Zn 30 14.00 1.00 1.00 1.00 0.00 -0.00 3.00 3.00 4.08 0.92 2 Zn 30 15.00 1.00 1.00 1.00 0.64 0.36 3.00 3.00 4.04 0.96 Mulliken analysis of the spin density @@ -3214,12 +3143,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.002684 1 Zn s 4 0.910646 1 Zn s 5 0.086566 1 Zn s - 6 0.000000 1 Zn px - 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz - 9 0.000000 1 Zn px + 6 -0.000000 1 Zn px + 7 -0.000000 1 Zn py + 8 -0.000000 1 Zn pz + 9 -0.000000 1 Zn px 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz + 11 -0.000000 1 Zn pz 12 -0.007174 1 Zn d -2 13 -0.007174 1 Zn d -1 14 -0.007174 1 Zn d 0 @@ -3234,18 +3163,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 0.000000 2 Zn s 24 0.000000 2 Zn s 25 0.000001 2 Zn s - 26 0.000000 2 Zn s - 27 0.000000 2 Zn px + 26 -0.000000 2 Zn s + 27 -0.000000 2 Zn px 28 0.000000 2 Zn py - 29 0.000000 2 Zn pz - 30 0.000000 2 Zn px + 29 -0.000000 2 Zn pz + 30 -0.000000 2 Zn px 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz - 33 0.000000 2 Zn d -2 - 34 0.000000 2 Zn d -1 - 35 0.000000 2 Zn d 0 - 36 0.000000 2 Zn d 1 - 37 0.000000 2 Zn d 2 + 32 -0.000000 2 Zn pz + 33 -0.000000 2 Zn d -2 + 34 -0.000000 2 Zn d -1 + 35 -0.000000 2 Zn d 0 + 36 -0.000000 2 Zn d 1 + 37 -0.000000 2 Zn d 2 38 0.000000 2 Zn d -2 39 0.000000 2 Zn d -1 40 0.000000 2 Zn d 0 @@ -3254,8 +3183,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 0.00 0.00 -0.04 0.04 - 2 Zn 30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 1 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 -0.00 -0.00 -0.04 0.04 + 2 Zn 30 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -3265,21 +3194,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 1 0 0 1 9.448587 -0.000016 9.448603 0.000000 2 2 0 0 -19.210411 -10.905416 -8.304995 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -19.210411 -10.905416 -8.304995 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 2 0 0 2 70.065841 -2689.203834 -2597.326793 5356.596468 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.6s wall: 0.6s NWChem Input Module @@ -3292,20 +3221,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO vectors for reactants: zna.mo MO vectors for products : znb.mo - Electronic energy of reactants H(RR) -3602.4702977523 - Electronic energy of products H(PP) -3602.4702977523 + Electronic energy of reactants H(RR) -3602.4702977506 + Electronic energy of products H(PP) -3602.4702977506 - Reactants/Products overlap S(RP) : -1.54D-03 + Reactants/Products overlap S(RP) : 1.54D-03 Reactants/Products interaction energy: ------------------------------------- - One-electron contribution H1(RP) 7.7610754592 + One-electron contribution H1(RP) -7.7609375953 Beginning calculation of 2e contribution Two-electron integral screening (tol2e) : 1.54D-10 - Two-electron contribution H2(RP) -2.2248554131 - Total interaction energy H(RP) 5.5362200461 + Two-electron contribution H2(RP) 2.2248158700 + Total interaction energy H(RP) -5.5361217253 Electron Transfer Coupling Energy |V(RP)| 0.0000168572 3.700 cm-1 @@ -3313,7 +3242,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0.011 kcal/mol - Task times cpu: 0.5s wall: 0.5s + Task times cpu: 0.4s wall: 0.4s NWChem Input Module @@ -3335,8 +3264,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo + input vectors = ./zna.mo + output vectors = ./zna.mo use symmetry = F symmetry adapt = F @@ -3345,12 +3274,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 2.3s + Forming initial guess at 3.3s Loading old vectors from job with title : @@ -3358,7 +3286,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Zn -> Zn(+) ET - Starting SCF solution at 2.3s + Starting SCF solution at 3.3s @@ -3374,34 +3302,31 @@ Zn -> Zn(+) ET #quartets = 5.629D+03 #integrals = 2.337D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443456354 2.30D-03 1.11D-03 2.2 - 2 -3554.8443457668 2.76D-05 8.81D-06 2.2 + 1 -3554.8443456340 2.30D-03 1.11D-03 3.5 + 2 -3554.8443457653 2.76D-05 8.81D-06 3.8 Final UHF results ------------------ - Total SCF energy = -3554.844345766752 - One electron energy = -5061.943311465471 - Two electron energy = 1454.181240798749 + Total SCF energy = -3554.844345765325 + One electron energy = -5061.943311557156 + Two electron energy = 1454.181240891861 Nuclear repulsion energy = 52.917724899970 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7503 - Time for solution = 0.3s + Time for solution = 0.6s Final alpha eigenvalues @@ -3498,287 +3423,287 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.116322D+00 - MO Center= -4.6D-16, -1.9D-15, -4.5D+00, r^2= 2.7D-01 + MO Center= 4.5D-15, 2.9D-17, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844052 2 Zn d -2 38 0.309428 2 Zn d -2 + 37 0.844260 2 Zn d 2 42 0.309504 2 Zn d 2 Vector 20 Occ=1.000000D+00 E=-1.116322D+00 - MO Center= 2.0D-15, -1.6D-15, -4.5D+00, r^2= 2.7D-01 + MO Center= 3.7D-15, -1.7D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844052 2 Zn d 2 42 0.309428 2 Zn d 2 + 33 0.844260 2 Zn d -2 38 0.309504 2 Zn d -2 Vector 21 Occ=1.000000D+00 E=-1.116322D+00 - MO Center= 3.6D-15, 9.5D-15, -4.5D+00, r^2= 2.7D-01 + MO Center= 1.9D-15, 3.1D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.745473 2 Zn d -1 36 -0.396431 2 Zn d 1 - 39 0.273289 2 Zn d -1 + 34 0.832258 2 Zn d -1 39 0.305104 2 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.116322D+00 - MO Center= -2.4D-14, 1.0D-14, -4.5D+00, r^2= 2.7D-01 + MO Center= 5.5D-15, -1.4D-16, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.745473 2 Zn d 1 34 0.396431 2 Zn d -1 - 41 0.273289 2 Zn d 1 + 36 0.832258 2 Zn d 1 41 0.305104 2 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.116322D+00 - MO Center= 8.8D-16, -9.8D-16, -4.5D+00, r^2= 2.7D-01 + MO Center= 3.0D-15, 2.4D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844327 2 Zn d 0 40 0.309529 2 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.254761D-01 - MO Center= 2.1D-15, 1.4D-14, 4.5D+00, r^2= 2.7D-01 + MO Center= 1.6D-16, 3.8D-16, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844598 1 Zn d 0 19 0.309109 1 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.254576D-01 - MO Center= 7.9D-15, 2.4D-15, 4.5D+00, r^2= 2.7D-01 + MO Center= 6.1D-15, -1.4D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.821907 1 Zn d -1 18 0.300781 1 Zn d -1 - 15 0.194513 1 Zn d 1 + 15 0.834981 1 Zn d 1 20 0.305565 1 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.254576D-01 - MO Center= -1.4D-13, 1.8D-14, 4.5D+00, r^2= 2.7D-01 + MO Center= 2.3D-16, -3.9D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.821907 1 Zn d 1 20 0.300781 1 Zn d 1 - 13 -0.194513 1 Zn d -1 + 13 0.834981 1 Zn d -1 18 0.305565 1 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.254031D-01 - MO Center= 1.1D-15, 1.2D-14, 4.5D+00, r^2= 2.7D-01 + MO Center= -5.2D-16, 8.0D-16, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844611 1 Zn d -2 17 0.309023 1 Zn d -2 + 12 0.816959 1 Zn d -2 17 0.298905 1 Zn d -2 + 16 0.214483 1 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.254031D-01 - MO Center= 1.3D-13, -4.6D-14, 4.5D+00, r^2= 2.7D-01 + MO Center= -5.8D-15, 4.2D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844611 1 Zn d 2 21 0.309023 1 Zn d 2 + 16 0.816959 1 Zn d 2 21 0.298905 1 Zn d 2 + 12 -0.214483 1 Zn d -2 Vector 29 Occ=1.000000D+00 E=-6.054877D-01 - MO Center= 3.7D-16, -2.6D-16, -4.5D+00, r^2= 2.2D+00 + MO Center= -3.3D-16, 2.6D-15, -4.5D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.993531 2 Zn s 24 -0.440625 2 Zn s Vector 30 Occ=1.000000D+00 E=-3.459969D-01 - MO Center= 1.8D-18, -2.9D-18, 4.5D+00, r^2= 2.8D+00 + MO Center= -2.6D-19, -1.0D-18, 4.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708226 1 Zn s 5 0.397971 1 Zn s 3 -0.383442 1 Zn s Vector 31 Occ=0.000000D+00 E=-3.688090D-02 - MO Center= 1.8D-17, -1.4D-17, -4.5D+00, r^2= 8.3D+00 + MO Center= 3.5D-15, 4.5D-14, -4.5D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.822640 2 Zn s 25 -1.671276 2 Zn s - 24 0.315929 2 Zn s + 26 -1.822640 2 Zn s 25 1.671276 2 Zn s + 24 -0.315929 2 Zn s Vector 32 Occ=0.000000D+00 E= 1.210241D-01 - MO Center= -1.7D-17, 4.0D-17, 4.5D+00, r^2= 7.6D+00 + MO Center= 2.8D-16, -1.7D-16, 4.5D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.810809 1 Zn s 5 -1.781799 1 Zn s 3 -0.383529 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.310391D+00 - MO Center= -8.2D-16, 9.7D-16, -4.5D+00, r^2= 8.8D-01 + MO Center= 3.3D-17, -3.2D-16, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.029011 2 Zn d -2 33 -0.664671 2 Zn d -2 + 38 1.028960 2 Zn d -2 33 -0.664638 2 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.310391D+00 - MO Center= -3.0D-16, -4.4D-16, -4.5D+00, r^2= 8.8D-01 + MO Center= -3.7D-18, -4.5D-16, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.029011 2 Zn d 2 37 -0.664671 2 Zn d 2 + 42 1.028960 2 Zn d 2 37 -0.664638 2 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.310391D+00 - MO Center= 9.9D-16, -3.2D-14, -4.5D+00, r^2= 8.8D-01 + MO Center= 3.7D-16, -4.6D-17, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.028533 2 Zn d -1 34 -0.664362 2 Zn d -1 + 41 1.022402 2 Zn d 1 36 -0.660402 2 Zn d 1 Vector 36 Occ=0.000000D+00 E= 1.310391D+00 - MO Center= 1.8D-14, 5.6D-16, -4.5D+00, r^2= 8.8D-01 + MO Center= -1.8D-15, -1.5D-14, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.028533 2 Zn d 1 36 -0.664362 2 Zn d 1 + 39 1.022402 2 Zn d -1 34 -0.660402 2 Zn d -1 Vector 37 Occ=0.000000D+00 E= 1.310391D+00 - MO Center= 4.3D-16, -1.0D-14, -4.5D+00, r^2= 8.8D-01 + MO Center= -7.1D-15, 6.9D-15, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029014 2 Zn d 0 35 -0.664673 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.595741D+00 - MO Center= 8.6D-17, 4.0D-17, 4.5D+00, r^2= 8.8D-01 + MO Center= 3.3D-17, 8.4D-17, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029140 1 Zn d 0 14 -0.664329 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.595828D+00 - MO Center= 8.2D-17, -3.5D-17, 4.5D+00, r^2= 8.8D-01 + MO Center= -2.6D-17, 1.1D-16, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.946492 1 Zn d 1 15 -0.610959 1 Zn d 1 - 18 0.404099 1 Zn d -1 13 -0.260845 1 Zn d -1 + 18 1.003274 1 Zn d -1 13 -0.647612 1 Zn d -1 + 20 0.229312 1 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.595828D+00 - MO Center= 3.5D-17, 8.2D-17, 4.5D+00, r^2= 8.8D-01 + MO Center= 8.0D-17, 1.7D-17, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.946492 1 Zn d -1 13 -0.610959 1 Zn d -1 - 20 -0.404099 1 Zn d 1 15 0.260845 1 Zn d 1 + 20 1.003274 1 Zn d 1 15 -0.647612 1 Zn d 1 + 18 -0.229312 1 Zn d -1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.113691D+00 - MO Center= 4.9D-15, -3.1D-15, -4.5D+00, r^2= 2.7D-01 + MO Center= 2.6D-15, -1.9D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.849663 2 Zn d -2 38 0.301046 2 Zn d -2 + 37 0.847403 2 Zn d 2 42 0.300246 2 Zn d 2 Vector 20 Occ=1.000000D+00 E=-1.113691D+00 - MO Center= 7.1D-15, -4.9D-16, -4.5D+00, r^2= 2.7D-01 + MO Center= 2.0D-15, -1.2D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.849663 2 Zn d 2 42 0.301046 2 Zn d 2 + 33 0.847403 2 Zn d -2 38 0.300246 2 Zn d -2 Vector 21 Occ=1.000000D+00 E=-1.113691D+00 - MO Center= 1.1D-15, -4.7D-15, -4.5D+00, r^2= 2.7D-01 + MO Center= 9.0D-16, -5.3D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.840863 2 Zn d -1 39 0.297928 2 Zn d -1 + 34 0.849398 2 Zn d -1 39 0.300953 2 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.113691D+00 - MO Center= -7.9D-15, 1.8D-15, -4.5D+00, r^2= 2.7D-01 + MO Center= 7.6D-15, -8.5D-16, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.840863 2 Zn d 1 41 0.297928 2 Zn d 1 + 36 0.849398 2 Zn d 1 41 0.300953 2 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.113691D+00 - MO Center= 1.8D-14, 3.5D-15, -4.5D+00, r^2= 2.7D-01 + MO Center= 4.8D-15, -5.2D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.849750 2 Zn d 0 40 0.301077 2 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.254761D-01 - MO Center= -6.9D-15, 7.6D-15, 4.5D+00, r^2= 2.7D-01 + MO Center= 2.2D-16, 4.7D-16, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844598 1 Zn d 0 19 0.309108 1 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.254576D-01 - MO Center= 3.2D-15, 2.0D-14, 4.5D+00, r^2= 2.7D-01 + MO Center= 1.9D-15, -3.9D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.842032 1 Zn d 1 20 0.308146 1 Zn d 1 + 15 0.763771 1 Zn d 1 13 -0.360583 1 Zn d -1 + 20 0.279506 1 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.254576D-01 - MO Center= -1.4D-14, -1.7D-14, 4.5D+00, r^2= 2.7D-01 + MO Center= -3.1D-15, -4.7D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.842032 1 Zn d -1 18 0.308146 1 Zn d -1 + 13 0.763771 1 Zn d -1 15 0.360583 1 Zn d 1 + 18 0.279506 1 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.254030D-01 - MO Center= 1.0D-14, -2.2D-14, 4.5D+00, r^2= 2.7D-01 + MO Center= 2.0D-15, 1.6D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.832912 1 Zn d -2 17 0.304742 1 Zn d -2 + 12 0.844615 1 Zn d -2 17 0.309024 1 Zn d -2 Vector 28 Occ=1.000000D+00 E=-8.254030D-01 - MO Center= 6.4D-15, 1.0D-14, 4.5D+00, r^2= 2.7D-01 + MO Center= -9.8D-16, 6.4D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.832912 1 Zn d 2 21 0.304742 1 Zn d 2 + 16 0.844615 1 Zn d 2 21 0.309024 1 Zn d 2 Vector 29 Occ=1.000000D+00 E=-3.459936D-01 - MO Center= 4.2D-18, 1.0D-18, 4.5D+00, r^2= 2.8D+00 + MO Center= 1.2D-18, -1.3D-18, 4.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708215 1 Zn s 5 0.397975 1 Zn s 3 -0.383438 1 Zn s Vector 30 Occ=0.000000D+00 E=-2.684019D-01 - MO Center= 7.5D-17, -2.8D-17, -4.5D+00, r^2= 3.0D+00 + MO Center= 3.6D-14, -7.6D-14, -4.5D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.631928 2 Zn s 26 0.472081 2 Zn s 24 -0.367638 2 Zn s - Vector 31 Occ=0.000000D+00 E=-5.451905D-03 - MO Center= 1.3D-16, -4.0D-17, -4.5D+00, r^2= 7.4D+00 + Vector 31 Occ=0.000000D+00 E=-5.451906D-03 + MO Center= 2.6D-14, -5.9D-14, -4.5D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.838587 2 Zn s 26 -1.763320 2 Zn s 24 -0.399741 2 Zn s Vector 32 Occ=0.000000D+00 E= 1.210327D-01 - MO Center= -5.2D-17, 1.5D-17, 4.5D+00, r^2= 7.7D+00 + MO Center= 1.4D-15, 7.3D-16, 4.5D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.810731 1 Zn s 5 -1.781726 1 Zn s 3 -0.383511 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.339471D+00 - MO Center= -7.6D-16, -1.8D-17, -4.5D+00, r^2= 8.8D-01 + MO Center= 1.3D-15, -1.3D-15, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.031515 2 Zn d -2 33 -0.657723 2 Zn d -2 + 38 1.027938 2 Zn d -2 33 -0.655442 2 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.339471D+00 - MO Center= 6.6D-17, -2.1D-17, -4.5D+00, r^2= 8.8D-01 + MO Center= 1.1D-15, -3.0D-16, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.031515 2 Zn d 2 37 -0.657723 2 Zn d 2 + 42 1.027938 2 Zn d 2 37 -0.655442 2 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.339471D+00 - MO Center= 3.3D-17, -8.0D-16, -4.5D+00, r^2= 8.8D-01 + MO Center= -2.1D-17, 5.9D-15, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.030863 2 Zn d -1 34 -0.657307 2 Zn d -1 + 39 1.031516 2 Zn d -1 34 -0.657723 2 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.339471D+00 - MO Center= 4.2D-15, 1.5D-16, -4.5D+00, r^2= 8.8D-01 + MO Center= -1.3D-14, -3.1D-17, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.030863 2 Zn d 1 36 -0.657307 2 Zn d 1 + 41 1.031516 2 Zn d 1 36 -0.657723 2 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.339471D+00 - MO Center= -1.7D-14, -1.5D-15, -4.5D+00, r^2= 8.8D-01 + MO Center= -1.1D-14, 3.4D-15, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.031519 2 Zn d 0 35 -0.657725 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.595741D+00 - MO Center= 4.4D-17, -1.2D-16, 4.5D+00, r^2= 8.8D-01 + MO Center= -3.4D-17, -3.0D-17, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029140 1 Zn d 0 14 -0.664329 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.595829D+00 - MO Center= 1.0D-16, -2.1D-17, 4.5D+00, r^2= 8.8D-01 + MO Center= -1.5D-17, -5.1D-17, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.006463 1 Zn d 1 15 -0.649671 1 Zn d 1 - 18 0.214880 1 Zn d -1 + 18 0.995421 1 Zn d -1 13 -0.642543 1 Zn d -1 + 20 -0.261302 1 Zn d 1 15 0.168670 1 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.595829D+00 - MO Center= -3.1D-17, -1.6D-16, 4.5D+00, r^2= 8.8D-01 + MO Center= -3.1D-17, 7.0D-18, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.006463 1 Zn d -1 13 -0.649671 1 Zn d -1 - 20 -0.214880 1 Zn d 1 + 20 0.995421 1 Zn d 1 15 -0.642543 1 Zn d 1 + 18 0.261302 1 Zn d -1 13 -0.168670 1 Zn d -1 center of mass @@ -3948,7 +3873,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 Zn 30 15.00 1.00 1.00 1.00 0.64 0.36 3.00 3.00 4.04 0.96 - 2 Zn 30 14.00 1.00 1.00 1.00 0.00 0.00 3.00 3.00 4.08 0.92 + 2 Zn 30 14.00 1.00 1.00 1.00 0.00 -0.00 3.00 3.00 4.08 0.92 Mulliken analysis of the spin density ------------------------------------- @@ -3962,15 +3887,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.000003 1 Zn s 6 0.000000 1 Zn px 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz + 8 -0.000000 1 Zn pz 9 0.000000 1 Zn px - 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz - 12 0.000000 1 Zn d -2 - 13 0.000000 1 Zn d -1 - 14 0.000000 1 Zn d 0 - 15 0.000000 1 Zn d 1 - 16 0.000000 1 Zn d 2 + 10 -0.000000 1 Zn py + 11 -0.000000 1 Zn pz + 12 -0.000000 1 Zn d -2 + 13 -0.000000 1 Zn d -1 + 14 -0.000000 1 Zn d 0 + 15 -0.000000 1 Zn d 1 + 16 -0.000000 1 Zn d 2 17 0.000000 1 Zn d -2 18 0.000000 1 Zn d -1 19 0.000000 1 Zn d 0 @@ -3983,10 +3908,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.086558 2 Zn s 27 0.000000 2 Zn px 28 0.000000 2 Zn py - 29 0.000000 2 Zn pz - 30 0.000000 2 Zn px - 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz + 29 -0.000000 2 Zn pz + 30 -0.000000 2 Zn px + 31 -0.000000 2 Zn py + 32 -0.000000 2 Zn pz 33 -0.007174 2 Zn d -2 34 -0.007174 2 Zn d -1 35 -0.007174 2 Zn d 0 @@ -4000,8 +3925,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 0.00 0.00 -0.04 0.04 + 1 Zn 30 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 2 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 -0.00 -0.00 -0.04 0.04 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -4010,22 +3935,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 0.000000 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 1 0 0 1 -8.503493 0.000041 -8.503534 0.000000 2 2 0 0 -19.210338 -10.905362 -8.304976 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 0.000000 2 0 2 0 -19.210338 -10.905362 -8.304976 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 2 0 0 2 53.103529 -2180.327117 -2105.412493 4338.843139 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.7s wall: 0.7s NWChem Input Module @@ -4047,8 +3972,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo + input vectors = ./znb.mo + output vectors = ./znb.mo use symmetry = F symmetry adapt = F @@ -4057,12 +3982,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 2.7s + Forming initial guess at 3.9s Loading old vectors from job with title : @@ -4070,7 +3994,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Zn -> Zn(+) ET - Starting SCF solution at 2.7s + Starting SCF solution at 3.9s @@ -4086,34 +4010,31 @@ Zn -> Zn(+) ET #quartets = 5.629D+03 #integrals = 2.337D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443456354 2.30D-03 1.11D-03 2.5 - 2 -3554.8443457668 2.76D-05 8.81D-06 2.6 + 1 -3554.8443456340 2.30D-03 1.11D-03 4.2 + 2 -3554.8443457653 2.76D-05 8.81D-06 4.5 Final UHF results ------------------ - Total SCF energy = -3554.844345766752 - One electron energy = -5061.943311465471 - Two electron energy = 1454.181240798749 + Total SCF energy = -3554.844345765333 + One electron energy = -5061.943311557165 + Two electron energy = 1454.181240891861 Nuclear repulsion energy = 52.917724899970 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7503 - Time for solution = 0.3s + Time for solution = 0.6s Final alpha eigenvalues @@ -4210,289 +4131,289 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.116322D+00 - MO Center= 2.5D-15, -2.4D-15, 4.5D+00, r^2= 2.7D-01 + MO Center= 5.8D-15, -1.8D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.840119 1 Zn d -2 17 0.307986 1 Zn d -2 + 12 0.843687 1 Zn d -2 17 0.309294 1 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.116322D+00 - MO Center= 4.2D-15, -2.9D-15, 4.5D+00, r^2= 2.7D-01 + MO Center= 3.0D-15, -1.8D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.840119 1 Zn d 2 21 0.307986 1 Zn d 2 + 16 0.843687 1 Zn d 2 21 0.309294 1 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.116322D+00 - MO Center= -2.2D-15, 3.5D-15, 4.5D+00, r^2= 2.7D-01 + MO Center= 7.7D-15, -9.3D-16, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.706743 1 Zn d -1 15 -0.461955 1 Zn d 1 - 18 0.259090 1 Zn d -1 20 -0.169352 1 Zn d 1 + 15 0.832924 1 Zn d 1 20 0.305348 1 Zn d 1 Vector 22 Occ=1.000000D+00 E=-1.116322D+00 - MO Center= -1.7D-15, 4.0D-15, 4.5D+00, r^2= 2.7D-01 + MO Center= 5.0D-16, 5.7D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.706743 1 Zn d 1 13 0.461955 1 Zn d -1 - 20 0.259090 1 Zn d 1 18 0.169352 1 Zn d -1 + 13 0.832924 1 Zn d -1 18 0.305348 1 Zn d -1 Vector 23 Occ=1.000000D+00 E=-1.116322D+00 - MO Center= 6.2D-15, 2.7D-15, 4.5D+00, r^2= 2.7D-01 + MO Center= 3.4D-15, 3.9D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844327 1 Zn d 0 19 0.309529 1 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.254761D-01 - MO Center= -1.1D-14, -1.5D-14, -4.5D+00, r^2= 2.7D-01 + MO Center= -1.8D-16, -3.5D-16, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844598 2 Zn d 0 40 0.309109 2 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.254576D-01 - MO Center= -6.5D-15, 6.0D-14, -4.5D+00, r^2= 2.7D-01 + MO Center= -3.0D-15, -1.5D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.842261 2 Zn d -1 39 0.308229 2 Zn d -1 + 34 0.823392 2 Zn d -1 39 0.301324 2 Zn d -1 + 36 -0.188129 2 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.254576D-01 - MO Center= -1.5D-15, 3.0D-15, -4.5D+00, r^2= 2.7D-01 + MO Center= -1.0D-15, 1.5D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.842261 2 Zn d 1 41 0.308229 2 Zn d 1 + 36 0.823392 2 Zn d 1 41 0.301324 2 Zn d 1 + 34 0.188129 2 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.254031D-01 - MO Center= 9.0D-15, -1.6D-15, -4.5D+00, r^2= 2.7D-01 + MO Center= 6.8D-16, 1.6D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844620 2 Zn d -2 38 0.309026 2 Zn d -2 + 37 0.840091 2 Zn d 2 42 0.307369 2 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.254031D-01 - MO Center= 1.0D-14, -4.6D-14, -4.5D+00, r^2= 2.7D-01 + MO Center= 3.5D-15, -1.0D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844620 2 Zn d 2 42 0.309026 2 Zn d 2 + 33 0.840091 2 Zn d -2 38 0.307369 2 Zn d -2 Vector 29 Occ=1.000000D+00 E=-6.054877D-01 - MO Center= 4.9D-16, -4.5D-16, 4.5D+00, r^2= 2.2D+00 + MO Center= 1.5D-15, 2.9D-15, 4.5D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993531 1 Zn s 3 -0.440625 1 Zn s Vector 30 Occ=1.000000D+00 E=-3.459969D-01 - MO Center= 1.0D-19, -1.2D-17, -4.5D+00, r^2= 2.8D+00 + MO Center= 1.1D-18, -1.5D-18, -4.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.708226 2 Zn s 26 0.397971 2 Zn s 24 -0.383442 2 Zn s Vector 31 Occ=0.000000D+00 E=-3.688090D-02 - MO Center= 1.1D-14, -5.5D-15, 4.5D+00, r^2= 8.3D+00 + MO Center= 3.7D-14, 5.5D-14, 4.5D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.822640 1 Zn s 4 -1.671276 1 Zn s - 3 0.315929 1 Zn s + 5 -1.822640 1 Zn s 4 1.671276 1 Zn s + 3 -0.315929 1 Zn s Vector 32 Occ=0.000000D+00 E= 1.210241D-01 - MO Center= 1.7D-18, -9.8D-18, -4.5D+00, r^2= 7.6D+00 + MO Center= 5.4D-17, 3.9D-16, -4.5D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.810809 2 Zn s 26 -1.781799 2 Zn s 24 -0.383529 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.310391D+00 - MO Center= 3.3D-16, 1.1D-16, 4.5D+00, r^2= 8.8D-01 + MO Center= -1.6D-15, 6.6D-16, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.029006 1 Zn d -2 12 -0.664668 1 Zn d -2 + 17 1.029012 1 Zn d -2 12 -0.664672 1 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.310391D+00 - MO Center= 3.5D-17, -3.2D-16, 4.5D+00, r^2= 8.8D-01 + MO Center= 1.2D-16, 4.0D-16, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.029006 1 Zn d 2 16 -0.664668 1 Zn d 2 + 21 1.029012 1 Zn d 2 16 -0.664672 1 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.310391D+00 - MO Center= -4.2D-16, 4.8D-16, 4.5D+00, r^2= 8.8D-01 + MO Center= -6.2D-15, -2.2D-15, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.791030 1 Zn d -1 20 0.658135 1 Zn d 1 - 13 -0.510952 1 Zn d -1 15 -0.425110 1 Zn d 1 + 20 0.972289 1 Zn d 1 15 -0.628032 1 Zn d 1 + 18 -0.336935 1 Zn d -1 13 0.217637 1 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.310391D+00 - MO Center= -1.6D-15, -1.3D-15, 4.5D+00, r^2= 8.8D-01 + MO Center= 1.7D-15, -5.0D-15, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.791030 1 Zn d 1 18 -0.658135 1 Zn d -1 - 15 -0.510952 1 Zn d 1 13 0.425110 1 Zn d -1 + 18 0.972289 1 Zn d -1 13 -0.628032 1 Zn d -1 + 20 0.336935 1 Zn d 1 15 -0.217637 1 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.310391D+00 - MO Center= -3.1D-16, -3.1D-16, 4.5D+00, r^2= 8.8D-01 + MO Center= -3.4D-15, -5.1D-15, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029014 1 Zn d 0 14 -0.664673 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.595741D+00 - MO Center= -1.5D-17, -4.1D-17, -4.5D+00, r^2= 8.8D-01 + MO Center= 7.8D-18, -4.8D-17, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029140 2 Zn d 0 35 -0.664329 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.595828D+00 - MO Center= -3.7D-17, -2.4D-17, -4.5D+00, r^2= 8.8D-01 + MO Center= 1.0D-17, -7.2D-17, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.902308 2 Zn d 1 36 -0.582439 2 Zn d 1 - 39 -0.494958 2 Zn d -1 34 0.319495 2 Zn d -1 + 39 1.019068 2 Zn d -1 34 -0.657808 2 Zn d -1 Vector 40 Occ=0.000000D+00 E= 1.595828D+00 - MO Center= -2.7D-19, -8.0D-18, -4.5D+00, r^2= 8.8D-01 + MO Center= 4.9D-18, 2.1D-18, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.902308 2 Zn d -1 34 -0.582439 2 Zn d -1 - 41 0.494958 2 Zn d 1 36 -0.319495 2 Zn d 1 + 41 1.019068 2 Zn d 1 36 -0.657808 2 Zn d 1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.113691D+00 - MO Center= -5.5D-15, 1.5D-15, 4.5D+00, r^2= 2.7D-01 + MO Center= 2.8D-15, -4.6D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.849181 1 Zn d -2 17 0.300876 1 Zn d -2 + 12 0.828049 1 Zn d -2 17 0.293388 1 Zn d -2 + 16 -0.190814 1 Zn d 2 Vector 20 Occ=1.000000D+00 E=-1.113691D+00 - MO Center= 2.1D-14, 7.0D-14, 4.5D+00, r^2= 2.7D-01 + MO Center= 5.8D-15, -2.3D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.849181 1 Zn d 2 21 0.300876 1 Zn d 2 + 16 0.828049 1 Zn d 2 21 0.293388 1 Zn d 2 + 12 0.190814 1 Zn d -2 Vector 21 Occ=1.000000D+00 E=-1.113691D+00 - MO Center= 4.8D-15, -6.9D-14, 4.5D+00, r^2= 2.7D-01 + MO Center= -2.1D-15, -4.3D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.849645 1 Zn d -1 18 0.301040 1 Zn d -1 + 13 0.849620 1 Zn d -1 18 0.301031 1 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.113691D+00 - MO Center= -1.7D-14, 1.5D-15, 4.5D+00, r^2= 2.7D-01 + MO Center= -1.1D-14, 1.7D-16, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.849645 1 Zn d 1 20 0.301040 1 Zn d 1 + 15 0.849620 1 Zn d 1 20 0.301031 1 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.113691D+00 - MO Center= -1.8D-16, 5.7D-15, 4.5D+00, r^2= 2.7D-01 + MO Center= -7.0D-15, -2.5D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.849750 1 Zn d 0 19 0.301077 1 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.254761D-01 - MO Center= -9.2D-14, -9.3D-14, -4.5D+00, r^2= 2.7D-01 + MO Center= -1.9D-16, -3.0D-16, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844598 2 Zn d 0 40 0.309108 2 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.254576D-01 - MO Center= 1.0D-13, 4.6D-14, -4.5D+00, r^2= 2.7D-01 + MO Center= 6.3D-17, 1.2D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.830577 2 Zn d 1 41 0.303954 2 Zn d 1 - 34 -0.153324 2 Zn d -1 + 36 0.702748 2 Zn d 1 34 -0.468520 2 Zn d -1 + 41 0.257174 2 Zn d 1 39 -0.171457 2 Zn d -1 Vector 26 Occ=1.000000D+00 E=-8.254576D-01 - MO Center= -8.2D-15, 7.8D-14, -4.5D+00, r^2= 2.7D-01 + MO Center= -1.9D-15, 2.4D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.830577 2 Zn d -1 39 0.303954 2 Zn d -1 - 36 0.153324 2 Zn d 1 + 34 0.702748 2 Zn d -1 36 0.468520 2 Zn d 1 + 39 0.257174 2 Zn d -1 41 0.171457 2 Zn d 1 Vector 27 Occ=1.000000D+00 E=-8.254030D-01 - MO Center= -7.1D-15, -4.3D-15, -4.5D+00, r^2= 2.7D-01 + MO Center= 1.6D-16, -1.1D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.651338 2 Zn d 2 33 0.537758 2 Zn d -2 - 42 0.238309 2 Zn d 2 38 0.196753 2 Zn d -2 + 37 0.844282 2 Zn d 2 42 0.308902 2 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.254030D-01 - MO Center= 6.7D-15, -2.5D-14, -4.5D+00, r^2= 2.7D-01 + MO Center= 1.8D-15, -2.1D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.651338 2 Zn d -2 37 -0.537758 2 Zn d 2 - 38 0.238309 2 Zn d -2 42 -0.196753 2 Zn d 2 + 33 0.844282 2 Zn d -2 38 0.308902 2 Zn d -2 Vector 29 Occ=1.000000D+00 E=-3.459936D-01 - MO Center= -3.6D-18, -5.8D-18, -4.5D+00, r^2= 2.8D+00 + MO Center= 5.8D-19, -5.7D-18, -4.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.708215 2 Zn s 26 0.397975 2 Zn s 24 -0.383438 2 Zn s Vector 30 Occ=0.000000D+00 E=-2.684019D-01 - MO Center= -2.0D-14, 1.5D-14, 4.5D+00, r^2= 3.0D+00 + MO Center= 1.1D-15, -4.1D-14, 4.5D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631928 1 Zn s 5 0.472081 1 Zn s 3 -0.367638 1 Zn s - Vector 31 Occ=0.000000D+00 E=-5.451905D-03 - MO Center= -2.0D-14, 1.2D-14, 4.5D+00, r^2= 7.4D+00 + Vector 31 Occ=0.000000D+00 E=-5.451906D-03 + MO Center= 5.6D-16, -3.0D-14, 4.5D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.838587 1 Zn s 5 -1.763320 1 Zn s 3 -0.399741 1 Zn s Vector 32 Occ=0.000000D+00 E= 1.210327D-01 - MO Center= 1.3D-15, -1.4D-16, -4.5D+00, r^2= 7.7D+00 + MO Center= 5.7D-16, -7.4D-17, -4.5D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.810731 2 Zn s 26 -1.781726 2 Zn s 24 -0.383511 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.339471D+00 - MO Center= 1.1D-15, -8.3D-16, 4.5D+00, r^2= 8.8D-01 + MO Center= -5.6D-16, 1.1D-15, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.031487 1 Zn d -2 12 -0.657705 1 Zn d -2 + 17 1.031449 1 Zn d -2 12 -0.657681 1 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.339471D+00 - MO Center= 4.9D-16, -3.8D-16, 4.5D+00, r^2= 8.8D-01 + MO Center= -4.2D-17, -3.8D-17, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.031487 1 Zn d 2 16 -0.657705 1 Zn d 2 + 21 1.031449 1 Zn d 2 16 -0.657681 1 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.339471D+00 - MO Center= 6.7D-16, -6.1D-15, 4.5D+00, r^2= 8.8D-01 + MO Center= 2.3D-16, 3.5D-15, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.024909 1 Zn d -1 13 -0.653511 1 Zn d -1 + 18 1.029216 1 Zn d -1 13 -0.656257 1 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.339471D+00 - MO Center= -4.9D-15, -5.6D-16, 4.5D+00, r^2= 8.8D-01 + MO Center= 9.3D-15, -6.3D-16, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.024909 1 Zn d 1 15 -0.653511 1 Zn d 1 + 20 1.029216 1 Zn d 1 15 -0.656257 1 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.339471D+00 - MO Center= -2.9D-15, -4.3D-15, 4.5D+00, r^2= 8.8D-01 + MO Center= 7.2D-15, 2.4D-15, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.031519 1 Zn d 0 14 -0.657725 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.595741D+00 - MO Center= 7.5D-18, -2.5D-16, -4.5D+00, r^2= 8.8D-01 + MO Center= 2.2D-17, -1.5D-17, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029140 2 Zn d 0 35 -0.664329 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.595829D+00 - MO Center= 2.3D-17, -3.5D-16, -4.5D+00, r^2= 8.8D-01 + MO Center= 8.5D-18, -3.0D-17, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.026201 2 Zn d -1 34 -0.662411 2 Zn d -1 + 39 0.982090 2 Zn d -1 34 -0.633938 2 Zn d -1 + 41 0.307639 2 Zn d 1 36 -0.198581 2 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.595829D+00 - MO Center= -2.1D-17, -4.4D-18, -4.5D+00, r^2= 8.8D-01 + MO Center= 2.5D-17, 1.0D-17, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.026201 2 Zn d 1 36 -0.662411 2 Zn d 1 + 41 0.982090 2 Zn d 1 36 -0.633938 2 Zn d 1 + 39 -0.307639 2 Zn d -1 34 0.198581 2 Zn d -1 center of mass @@ -4661,7 +4582,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 14.00 1.00 1.00 1.00 0.00 0.00 3.00 3.00 4.08 0.92 + 1 Zn 30 14.00 1.00 1.00 1.00 0.00 -0.00 3.00 3.00 4.08 0.92 2 Zn 30 15.00 1.00 1.00 1.00 0.64 0.36 3.00 3.00 4.04 0.96 Mulliken analysis of the spin density @@ -4676,10 +4597,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.086558 1 Zn s 6 0.000000 1 Zn px 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz - 9 0.000000 1 Zn px - 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz + 8 -0.000000 1 Zn pz + 9 -0.000000 1 Zn px + 10 -0.000000 1 Zn py + 11 -0.000000 1 Zn pz 12 -0.007174 1 Zn d -2 13 -0.007174 1 Zn d -1 14 -0.007174 1 Zn d 0 @@ -4695,17 +4616,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.000000 2 Zn s 25 0.000014 2 Zn s 26 -0.000003 2 Zn s - 27 0.000000 2 Zn px + 27 -0.000000 2 Zn px 28 0.000000 2 Zn py - 29 0.000000 2 Zn pz + 29 -0.000000 2 Zn pz 30 0.000000 2 Zn px 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz - 33 0.000000 2 Zn d -2 - 34 0.000000 2 Zn d -1 - 35 0.000000 2 Zn d 0 - 36 0.000000 2 Zn d 1 - 37 0.000000 2 Zn d 2 + 32 -0.000000 2 Zn pz + 33 -0.000000 2 Zn d -2 + 34 -0.000000 2 Zn d -1 + 35 -0.000000 2 Zn d 0 + 36 -0.000000 2 Zn d 1 + 37 -0.000000 2 Zn d 2 38 0.000000 2 Zn d -2 39 0.000000 2 Zn d -1 40 0.000000 2 Zn d 0 @@ -4714,8 +4635,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 0.00 0.00 -0.04 0.04 - 2 Zn 30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 1 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 -0.00 -0.00 -0.04 0.04 + 2 Zn 30 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -4725,21 +4646,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 1 0 0 1 8.503493 -0.000041 8.503534 0.000000 2 2 0 0 -19.210338 -10.905362 -8.304976 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -19.210338 -10.905362 -8.304976 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 2 0 0 2 53.103529 -2180.327117 -2105.412493 4338.843139 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.7s wall: 0.7s NWChem Input Module @@ -4752,28 +4673,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO vectors for reactants: zna.mo MO vectors for products : znb.mo - Electronic energy of reactants H(RR) -3607.7620706667 - Electronic energy of products H(PP) -3607.7620706667 + Electronic energy of reactants H(RR) -3607.7620706653 + Electronic energy of products H(PP) -3607.7620706653 Reactants/Products overlap S(RP) : -6.54D-03 Reactants/Products interaction energy: ------------------------------------- - One-electron contribution H1(RP) 33.1046146074 + One-electron contribution H1(RP) 33.1044331548 Beginning calculation of 2e contribution Two-electron integral screening (tol2e) : 6.54D-10 - Two-electron contribution H2(RP) -9.5052626280 - Total interaction energy H(RP) 23.5993519794 + Two-electron contribution H2(RP) -9.5052105239 + Total interaction energy H(RP) 23.5992226309 - Electron Transfer Coupling Energy |V(RP)| 0.0000626734 + Electron Transfer Coupling Energy |V(RP)| 0.0000626733 13.755 cm-1 0.001705 eV 0.039 kcal/mol - Task times cpu: 0.4s wall: 0.5s + Task times cpu: 0.4s wall: 0.4s NWChem Input Module @@ -4795,8 +4716,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo + input vectors = ./zna.mo + output vectors = ./zna.mo use symmetry = F symmetry adapt = F @@ -4805,12 +4726,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 3.5s + Forming initial guess at 5.0s Loading old vectors from job with title : @@ -4818,7 +4738,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Zn -> Zn(+) ET - Starting SCF solution at 3.5s + Starting SCF solution at 5.0s @@ -4834,34 +4754,31 @@ Zn -> Zn(+) ET #quartets = 5.741D+03 #integrals = 2.457D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443475693 6.70D-03 3.27D-03 3.3 - 2 -3554.8443492928 2.54D-05 1.01D-05 3.4 + 1 -3554.8443475681 6.70D-03 3.27D-03 5.2 + 2 -3554.8443492917 2.54D-05 1.01D-05 5.5 Final UHF results ------------------ - Total SCF energy = -3554.844349292824 - One electron energy = -5074.951917244161 - Two electron energy = 1460.575127438872 + Total SCF energy = -3554.844349291668 + One electron energy = -5074.951916841133 + Two electron energy = 1460.575127036999 Nuclear repulsion energy = 59.532440512466 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7503 - Time for solution = 0.3s + Time for solution = 0.5s Final alpha eigenvalues @@ -4958,291 +4875,291 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.116285D+00 - MO Center= -5.5D-16, -1.5D-15, -4.0D+00, r^2= 2.7D-01 + MO Center= 3.6D-15, -8.8D-16, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844242 2 Zn d -2 38 0.309497 2 Zn d -2 + 37 0.844187 2 Zn d 2 42 0.309477 2 Zn d 2 Vector 20 Occ=1.000000D+00 E=-1.116285D+00 - MO Center= -2.9D-16, -2.8D-15, -4.0D+00, r^2= 2.7D-01 + MO Center= 5.2D-15, -9.2D-16, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844242 2 Zn d 2 42 0.309497 2 Zn d 2 + 33 0.844187 2 Zn d -2 38 0.309477 2 Zn d -2 Vector 21 Occ=1.000000D+00 E=-1.116285D+00 - MO Center= -2.3D-14, 7.4D-15, -4.0D+00, r^2= 2.7D-01 + MO Center= 6.6D-15, 2.1D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.798978 2 Zn d 1 41 0.292904 2 Zn d 1 - 34 0.272986 2 Zn d -1 + 36 0.771464 2 Zn d 1 34 -0.343120 2 Zn d -1 + 41 0.282817 2 Zn d 1 Vector 22 Occ=1.000000D+00 E=-1.116285D+00 - MO Center= 3.7D-15, 1.4D-14, -4.0D+00, r^2= 2.7D-01 + MO Center= 1.9D-16, 7.3D-16, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.798978 2 Zn d -1 39 0.292904 2 Zn d -1 - 36 -0.272986 2 Zn d 1 + 34 0.771464 2 Zn d -1 36 0.343120 2 Zn d 1 + 39 0.282817 2 Zn d -1 Vector 23 Occ=1.000000D+00 E=-1.116285D+00 - MO Center= 1.9D-15, -1.9D-15, -4.0D+00, r^2= 2.7D-01 + MO Center= 2.8D-15, 2.5D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844327 2 Zn d 0 40 0.309528 2 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.328917D-01 - MO Center= 3.0D-16, 9.8D-14, 4.0D+00, r^2= 2.7D-01 + MO Center= 8.5D-17, 2.0D-16, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844588 1 Zn d 0 19 0.309124 1 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.328654D-01 - MO Center= -6.9D-17, -1.0D-15, 4.0D+00, r^2= 2.7D-01 + MO Center= 3.2D-15, 9.3D-16, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.844419 1 Zn d 1 20 0.309028 1 Zn d 1 + 13 0.843663 1 Zn d -1 18 0.308751 1 Zn d -1 Vector 26 Occ=1.000000D+00 E=-8.328654D-01 - MO Center= -2.4D-14, -1.3D-13, 4.0D+00, r^2= 2.7D-01 + MO Center= 1.3D-16, 1.0D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.844419 1 Zn d -1 18 0.309028 1 Zn d -1 + 15 0.843663 1 Zn d 1 20 0.308751 1 Zn d 1 Vector 27 Occ=1.000000D+00 E=-8.327880D-01 - MO Center= 2.2D-14, -1.3D-15, 4.0D+00, r^2= 2.7D-01 + MO Center= -3.2D-15, -1.2D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.842556 1 Zn d -2 17 0.308250 1 Zn d -2 + 12 0.842944 1 Zn d -2 17 0.308393 1 Zn d -2 Vector 28 Occ=1.000000D+00 E=-8.327880D-01 - MO Center= 7.6D-16, 3.6D-14, 4.0D+00, r^2= 2.7D-01 + MO Center= -2.3D-16, -1.2D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.842556 1 Zn d 2 21 0.308250 1 Zn d 2 + 16 0.842944 1 Zn d 2 21 0.308393 1 Zn d 2 Vector 29 Occ=1.000000D+00 E=-6.054563D-01 - MO Center= 3.9D-16, -2.6D-16, -4.0D+00, r^2= 2.2D+00 + MO Center= -3.1D-16, 2.6D-15, -4.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.993520 2 Zn s 24 -0.440623 2 Zn s Vector 30 Occ=1.000000D+00 E=-3.533847D-01 - MO Center= 6.4D-18, -1.1D-17, 4.0D+00, r^2= 2.8D+00 + MO Center= -1.9D-17, -8.1D-18, 4.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708259 1 Zn s 5 0.397927 1 Zn s 3 -0.383446 1 Zn s Vector 31 Occ=0.000000D+00 E=-3.694932D-02 - MO Center= -8.4D-16, -1.4D-16, -4.0D+00, r^2= 8.4D+00 + MO Center= 3.3D-15, 4.6D-14, -4.0D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.821133 2 Zn s 25 -1.669961 2 Zn s - 24 0.315695 2 Zn s + 26 -1.821133 2 Zn s 25 1.669961 2 Zn s + 24 -0.315695 2 Zn s Vector 32 Occ=0.000000D+00 E= 1.139678D-01 - MO Center= 1.4D-15, 2.0D-16, 4.0D+00, r^2= 7.8D+00 + MO Center= 2.5D-16, -9.0D-16, 4.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.810390 1 Zn s 5 -1.781759 1 Zn s 3 -0.383362 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.310426D+00 - MO Center= -7.9D-16, 9.6D-16, -4.0D+00, r^2= 8.8D-01 + MO Center= 1.9D-17, -3.3D-16, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.029014 2 Zn d -2 33 -0.664673 2 Zn d -2 + 38 1.028666 2 Zn d -2 33 -0.664449 2 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.310426D+00 - MO Center= -2.8D-16, -4.5D-16, -4.0D+00, r^2= 8.8D-01 + MO Center= -2.3D-17, -4.5D-16, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.029014 2 Zn d 2 37 -0.664673 2 Zn d 2 + 42 1.028666 2 Zn d 2 37 -0.664449 2 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.310426D+00 - MO Center= 7.7D-15, 2.6D-15, -4.0D+00, r^2= 8.8D-01 + MO Center= 1.1D-15, -2.9D-16, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.976506 2 Zn d 1 36 -0.630757 2 Zn d 1 - 39 -0.324509 2 Zn d -1 34 0.209610 2 Zn d -1 + 41 0.994850 2 Zn d 1 36 -0.642605 2 Zn d 1 + 39 0.262954 2 Zn d -1 34 -0.169850 2 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.310426D+00 - MO Center= 1.1D-14, -3.3D-14, -4.0D+00, r^2= 8.8D-01 + MO Center= -4.1D-15, -1.5D-14, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.976506 2 Zn d -1 34 -0.630757 2 Zn d -1 - 41 0.324509 2 Zn d 1 36 -0.209610 2 Zn d 1 + 39 0.994850 2 Zn d -1 34 -0.642605 2 Zn d -1 + 41 -0.262954 2 Zn d 1 36 0.169850 2 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.310427D+00 - MO Center= 1.2D-15, -1.2D-14, -4.0D+00, r^2= 8.8D-01 + MO Center= -5.6D-15, 7.0D-15, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029014 2 Zn d 0 35 -0.664673 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.588270D+00 - MO Center= 8.8D-17, 4.7D-17, 4.0D+00, r^2= 8.8D-01 + MO Center= 3.3D-17, 8.5D-17, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029136 1 Zn d 0 14 -0.664341 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.588396D+00 - MO Center= 5.5D-17, -4.0D-17, 4.0D+00, r^2= 8.8D-01 + MO Center= 9.5D-17, 7.4D-17, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.836756 1 Zn d 1 18 0.599147 1 Zn d -1 - 15 -0.540131 1 Zn d 1 13 -0.386753 1 Zn d -1 + 20 0.808309 1 Zn d 1 18 -0.637004 1 Zn d -1 + 15 -0.521768 1 Zn d 1 13 0.411190 1 Zn d -1 Vector 40 Occ=0.000000D+00 E= 1.588396D+00 - MO Center= 6.7D-17, 9.1D-17, 4.0D+00, r^2= 8.8D-01 + MO Center= -4.3D-17, 5.3D-17, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.836756 1 Zn d -1 20 -0.599147 1 Zn d 1 - 13 -0.540131 1 Zn d -1 15 0.386753 1 Zn d 1 + 18 0.808309 1 Zn d -1 20 0.637004 1 Zn d 1 + 13 -0.521768 1 Zn d -1 15 -0.411190 1 Zn d 1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.113654D+00 - MO Center= 4.0D-15, 1.2D-15, -4.0D+00, r^2= 2.7D-01 + MO Center= 3.0D-15, -2.6D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.791176 2 Zn d -2 37 -0.310025 2 Zn d 2 - 38 0.280324 2 Zn d -2 + 37 0.849718 2 Zn d 2 42 0.301066 2 Zn d 2 Vector 20 Occ=1.000000D+00 E=-1.113654D+00 - MO Center= 4.7D-15, -1.0D-15, -4.0D+00, r^2= 2.7D-01 + MO Center= 1.7D-15, -2.3D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.791176 2 Zn d 2 33 0.310025 2 Zn d -2 - 42 0.280324 2 Zn d 2 + 33 0.849718 2 Zn d -2 38 0.301066 2 Zn d -2 Vector 21 Occ=1.000000D+00 E=-1.113654D+00 - MO Center= 3.6D-15, -3.3D-15, -4.0D+00, r^2= 2.7D-01 + MO Center= 7.7D-15, -5.7D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.742956 2 Zn d -1 36 0.412422 2 Zn d 1 - 39 0.263239 2 Zn d -1 + 36 0.682759 2 Zn d 1 34 0.505881 2 Zn d -1 + 41 0.241910 2 Zn d 1 39 0.179240 2 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.113654D+00 - MO Center= -6.6D-15, -5.6D-15, -4.0D+00, r^2= 2.7D-01 + MO Center= 1.2D-15, 5.1D-16, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.742956 2 Zn d 1 34 -0.412422 2 Zn d -1 - 41 0.263239 2 Zn d 1 + 34 0.682759 2 Zn d -1 36 -0.505881 2 Zn d 1 + 39 0.241910 2 Zn d -1 41 -0.179240 2 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.113654D+00 - MO Center= 1.8D-14, 5.6D-15, -4.0D+00, r^2= 2.7D-01 + MO Center= 4.3D-15, -4.8D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.849750 2 Zn d 0 40 0.301078 2 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.328908D-01 - MO Center= 4.3D-14, -2.6D-14, 4.0D+00, r^2= 2.7D-01 + MO Center= 1.7D-16, 4.1D-16, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844588 1 Zn d 0 19 0.309123 1 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.328645D-01 - MO Center= -1.4D-14, -1.2D-14, 4.0D+00, r^2= 2.7D-01 + MO Center= 1.6D-16, 1.5D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.670853 1 Zn d 1 13 -0.513143 1 Zn d -1 - 20 0.245508 1 Zn d 1 18 -0.187792 1 Zn d -1 + 13 0.844505 1 Zn d -1 18 0.309058 1 Zn d -1 Vector 26 Occ=1.000000D+00 E=-8.328645D-01 - MO Center= -2.7D-14, 4.0D-14, 4.0D+00, r^2= 2.7D-01 + MO Center= -1.7D-14, 1.8D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.670853 1 Zn d -1 15 0.513143 1 Zn d 1 - 18 0.245508 1 Zn d -1 20 0.187792 1 Zn d 1 + 15 0.844505 1 Zn d 1 20 0.309058 1 Zn d 1 Vector 27 Occ=1.000000D+00 E=-8.327871D-01 - MO Center= -2.4D-15, -1.7D-15, 4.0D+00, r^2= 2.7D-01 + MO Center= 7.7D-17, 1.8D-20, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.838554 1 Zn d 2 21 0.306785 1 Zn d 2 + 12 0.838487 1 Zn d -2 17 0.306761 1 Zn d -2 Vector 28 Occ=1.000000D+00 E=-8.327871D-01 - MO Center= -2.2D-16, -1.4D-16, 4.0D+00, r^2= 2.7D-01 + MO Center= 1.7D-14, -3.7D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.838554 1 Zn d -2 17 0.306785 1 Zn d -2 + 16 0.838487 1 Zn d 2 21 0.306761 1 Zn d 2 Vector 29 Occ=1.000000D+00 E=-3.533465D-01 - MO Center= 2.4D-17, 1.6D-17, 4.0D+00, r^2= 2.8D+00 + MO Center= -1.2D-17, -2.4D-17, 4.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708132 1 Zn s 5 0.397966 1 Zn s 3 -0.383401 1 Zn s Vector 30 Occ=0.000000D+00 E=-2.683972D-01 - MO Center= 1.0D-15, -3.0D-18, -4.0D+00, r^2= 3.1D+00 + MO Center= 3.6D-14, -7.6D-14, -4.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.631890 2 Zn s 26 0.472057 2 Zn s 24 -0.367617 2 Zn s - Vector 31 Occ=0.000000D+00 E=-5.570825D-03 - MO Center= 4.1D-15, -1.8D-17, -4.0D+00, r^2= 7.5D+00 + Vector 31 Occ=0.000000D+00 E=-5.570824D-03 + MO Center= 2.1D-14, -6.3D-14, -4.0D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.836380 2 Zn s 26 -1.760926 2 Zn s 24 -0.399320 2 Zn s Vector 32 Occ=0.000000D+00 E= 1.140388D-01 - MO Center= -3.6D-15, -5.4D-18, 4.0D+00, r^2= 7.8D+00 + MO Center= 2.9D-17, 4.2D-15, 4.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.809762 1 Zn s 5 -1.781170 1 Zn s 3 -0.383223 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.339504D+00 - MO Center= -7.4D-16, -2.4D-17, -4.0D+00, r^2= 8.8D-01 + MO Center= 1.3D-15, -1.3D-15, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.031514 2 Zn d -2 33 -0.657722 2 Zn d -2 + 38 1.027758 2 Zn d -2 33 -0.655328 2 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.339504D+00 - MO Center= 8.2D-17, -1.9D-17, -4.0D+00, r^2= 8.8D-01 + MO Center= 1.1D-15, -3.1D-16, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.031514 2 Zn d 2 37 -0.657722 2 Zn d 2 + 42 1.027758 2 Zn d 2 37 -0.655328 2 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.339504D+00 - MO Center= -3.7D-18, 1.9D-16, -4.0D+00, r^2= 8.8D-01 + MO Center= -1.6D-15, 8.2D-15, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.031400 2 Zn d -1 34 -0.657650 2 Zn d -1 + 39 1.012585 2 Zn d -1 34 -0.645653 2 Zn d -1 + 41 0.196728 2 Zn d 1 Vector 36 Occ=0.000000D+00 E= 1.339504D+00 - MO Center= 3.8D-15, 6.2D-17, -4.0D+00, r^2= 8.8D-01 + MO Center= -1.2D-14, -2.4D-15, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.031400 2 Zn d 1 36 -0.657650 2 Zn d 1 + 41 1.012585 2 Zn d 1 36 -0.645653 2 Zn d 1 + 39 -0.196728 2 Zn d -1 Vector 37 Occ=0.000000D+00 E= 1.339504D+00 - MO Center= -1.6D-14, -2.4D-15, -4.0D+00, r^2= 8.8D-01 + MO Center= -1.0D-14, 3.5D-15, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.031519 2 Zn d 0 35 -0.657725 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.588275D+00 - MO Center= 4.9D-17, -1.2D-16, 4.0D+00, r^2= 8.8D-01 + MO Center= -3.5D-17, -2.7D-17, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029136 1 Zn d 0 14 -0.664341 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.588401D+00 - MO Center= -1.1D-17, -1.8D-16, 4.0D+00, r^2= 8.8D-01 + MO Center= -5.2D-17, -3.5D-17, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.026084 1 Zn d -1 13 -0.662342 1 Zn d -1 + 20 0.873819 1 Zn d 1 15 -0.564054 1 Zn d 1 + 18 -0.543672 1 Zn d -1 13 0.350943 1 Zn d -1 Vector 40 Occ=0.000000D+00 E= 1.588401D+00 - MO Center= 7.5D-17, -7.3D-18, 4.0D+00, r^2= 8.8D-01 + MO Center= 4.4D-18, -1.2D-17, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.026084 1 Zn d 1 15 -0.662342 1 Zn d 1 + 18 0.873819 1 Zn d -1 13 -0.564054 1 Zn d -1 + 20 0.543672 1 Zn d 1 15 -0.350943 1 Zn d 1 center of mass @@ -5412,7 +5329,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 Zn 30 15.00 1.00 1.00 1.00 0.64 0.36 3.00 3.00 4.04 0.96 - 2 Zn 30 14.00 1.00 1.00 1.00 0.00 0.00 3.00 3.00 4.08 0.92 + 2 Zn 30 14.00 1.00 1.00 1.00 0.00 -0.00 3.00 3.00 4.08 0.92 Mulliken analysis of the spin density ------------------------------------- @@ -5426,10 +5343,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.000030 1 Zn s 6 0.000000 1 Zn px 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz + 8 -0.000000 1 Zn pz 9 0.000000 1 Zn px 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz + 11 -0.000000 1 Zn pz 12 -0.000001 1 Zn d -2 13 -0.000001 1 Zn d -1 14 -0.000001 1 Zn d 0 @@ -5445,12 +5362,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 0.002683 2 Zn s 25 0.910596 2 Zn s 26 0.086479 2 Zn s - 27 0.000000 2 Zn px - 28 0.000000 2 Zn py - 29 0.000000 2 Zn pz - 30 0.000000 2 Zn px + 27 -0.000000 2 Zn px + 28 -0.000000 2 Zn py + 29 -0.000000 2 Zn pz + 30 -0.000000 2 Zn px 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz + 32 -0.000000 2 Zn pz 33 -0.007174 2 Zn d -2 34 -0.007174 2 Zn d -1 35 -0.007174 2 Zn d 0 @@ -5464,8 +5381,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 0.00 0.00 -0.04 0.04 + 1 Zn 30 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 2 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 -0.00 -0.00 -0.04 0.04 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -5474,22 +5391,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 0.000000 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 1 0 0 1 -7.556386 0.000217 -7.556603 0.000000 - 2 2 0 0 -19.210425 -10.905221 -8.305204 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -19.210425 -10.905221 -8.305204 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 2 0 0 -19.210425 -10.905222 -8.305204 0.000000 + 2 1 1 0 -0.000000 0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 0.000000 + 2 0 2 0 -19.210425 -10.905222 -8.305204 0.000000 + 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 2 0 0 2 37.929881 -1725.015476 -1665.276383 3428.221739 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.5s wall: 0.6s + Task times cpu: 0.6s wall: 0.6s NWChem Input Module @@ -5511,8 +5428,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo + input vectors = ./znb.mo + output vectors = ./znb.mo use symmetry = F symmetry adapt = F @@ -5521,12 +5438,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 4.2s + Forming initial guess at 5.6s Loading old vectors from job with title : @@ -5534,7 +5450,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Zn -> Zn(+) ET - Starting SCF solution at 4.2s + Starting SCF solution at 5.6s @@ -5550,34 +5466,31 @@ Zn -> Zn(+) ET #quartets = 5.741D+03 #integrals = 2.457D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443475693 6.70D-03 3.27D-03 3.8 - 2 -3554.8443492928 2.54D-05 1.01D-05 3.8 + 1 -3554.8443475682 6.70D-03 3.27D-03 5.8 + 2 -3554.8443492917 2.54D-05 1.01D-05 6.1 Final UHF results ------------------ - Total SCF energy = -3554.844349292822 - One electron energy = -5074.951917244160 - Two electron energy = 1460.575127438872 + Total SCF energy = -3554.844349291667 + One electron energy = -5074.951916841130 + Two electron energy = 1460.575127036997 Nuclear repulsion energy = 59.532440512466 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7503 - Time for solution = 0.3s + Time for solution = 0.5s Final alpha eigenvalues @@ -5674,289 +5587,287 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.116285D+00 - MO Center= 2.1D-15, -2.5D-16, 4.0D+00, r^2= 2.7D-01 + MO Center= 5.8D-15, -1.5D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.840567 1 Zn d -2 17 0.308150 1 Zn d -2 + 12 0.841536 1 Zn d -2 17 0.308505 1 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.116285D+00 - MO Center= -1.8D-15, 5.2D-16, 4.0D+00, r^2= 2.7D-01 + MO Center= 6.3D-15, -7.1D-17, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.840567 1 Zn d 2 21 0.308150 1 Zn d 2 + 16 0.841536 1 Zn d 2 21 0.308505 1 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.116285D+00 - MO Center= 6.4D-15, 1.0D-15, 4.0D+00, r^2= 2.7D-01 + MO Center= 6.1D-15, 1.7D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.837396 1 Zn d 1 20 0.306988 1 Zn d 1 + 15 0.830334 1 Zn d 1 20 0.304398 1 Zn d 1 + 13 -0.153082 1 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.116285D+00 - MO Center= 2.8D-16, 1.6D-15, 4.0D+00, r^2= 2.7D-01 + MO Center= -1.3D-15, 2.3D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.837396 1 Zn d -1 18 0.306988 1 Zn d -1 + 13 0.830334 1 Zn d -1 18 0.304398 1 Zn d -1 + 15 0.153082 1 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.116285D+00 - MO Center= 2.2D-15, 1.8D-15, 4.0D+00, r^2= 2.7D-01 + MO Center= 3.8D-15, 3.9D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844327 1 Zn d 0 19 0.309528 1 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.328917D-01 - MO Center= 8.1D-14, 2.6D-14, -4.0D+00, r^2= 2.7D-01 + MO Center= -1.3D-16, -2.5D-16, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844588 2 Zn d 0 40 0.309124 2 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.328654D-01 - MO Center= -1.2D-13, 6.0D-14, -4.0D+00, r^2= 2.7D-01 + MO Center= -1.6D-15, 1.1D-16, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.817222 2 Zn d 1 41 0.299075 2 Zn d 1 - 34 0.213323 2 Zn d -1 + 36 0.843208 2 Zn d 1 41 0.308585 2 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.328654D-01 - MO Center= 4.8D-15, -2.3D-14, -4.0D+00, r^2= 2.7D-01 + MO Center= 1.2D-15, 1.3D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.817222 2 Zn d -1 39 0.299075 2 Zn d -1 - 36 -0.213323 2 Zn d 1 + 34 0.843208 2 Zn d -1 39 0.308585 2 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.327880D-01 - MO Center= -1.2D-14, -5.2D-14, -4.0D+00, r^2= 2.7D-01 + MO Center= 1.6D-15, -1.2D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.839794 2 Zn d -2 38 0.307240 2 Zn d -2 + 37 0.844656 2 Zn d 2 42 0.309019 2 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.327880D-01 - MO Center= 5.0D-14, -1.1D-14, -4.0D+00, r^2= 2.7D-01 + MO Center= -1.2D-15, 1.2D-16, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.839794 2 Zn d 2 42 0.307240 2 Zn d 2 + 33 0.844656 2 Zn d -2 38 0.309019 2 Zn d -2 Vector 29 Occ=1.000000D+00 E=-6.054563D-01 - MO Center= 6.5D-16, -1.7D-16, 4.0D+00, r^2= 2.2D+00 + MO Center= 1.5D-15, 3.0D-15, 4.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993520 1 Zn s 3 -0.440623 1 Zn s Vector 30 Occ=1.000000D+00 E=-3.533847D-01 - MO Center= -2.2D-17, -5.8D-17, -4.0D+00, r^2= 2.8D+00 + MO Center= 5.6D-18, 8.9D-19, -4.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.708259 2 Zn s 26 0.397927 2 Zn s 24 -0.383446 2 Zn s Vector 31 Occ=0.000000D+00 E=-3.694932D-02 - MO Center= 1.4D-14, -5.4D-16, 4.0D+00, r^2= 8.4D+00 + MO Center= 3.7D-14, 5.4D-14, 4.0D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.821133 1 Zn s 4 -1.669961 1 Zn s - 3 0.315695 1 Zn s + 5 -1.821133 1 Zn s 4 1.669961 1 Zn s + 3 -0.315695 1 Zn s Vector 32 Occ=0.000000D+00 E= 1.139678D-01 - MO Center= -2.1D-17, -1.6D-17, -4.0D+00, r^2= 7.8D+00 + MO Center= 2.8D-16, 1.4D-15, -4.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.810390 2 Zn s 26 -1.781759 2 Zn s 24 -0.383362 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.310426D+00 - MO Center= 3.1D-16, 9.0D-17, 4.0D+00, r^2= 8.8D-01 + MO Center= -1.6D-15, 6.4D-16, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.029010 1 Zn d -2 12 -0.664670 1 Zn d -2 + 17 1.028967 1 Zn d -2 12 -0.664643 1 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.310426D+00 - MO Center= 1.6D-17, -3.4D-16, 4.0D+00, r^2= 8.8D-01 + MO Center= 1.2D-16, 4.2D-16, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.029010 1 Zn d 2 16 -0.664670 1 Zn d 2 + 21 1.028967 1 Zn d 2 16 -0.664643 1 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.310426D+00 - MO Center= -1.1D-15, 1.5D-15, 4.0D+00, r^2= 8.8D-01 + MO Center= -5.7D-15, -2.1D-15, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.823093 1 Zn d -1 20 0.617566 1 Zn d 1 - 13 -0.531662 1 Zn d -1 15 -0.398906 1 Zn d 1 + 20 0.964675 1 Zn d 1 15 -0.623115 1 Zn d 1 + 18 -0.358150 1 Zn d -1 13 0.231341 1 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.310426D+00 - MO Center= -3.9D-15, -2.9D-15, 4.0D+00, r^2= 8.8D-01 + MO Center= 2.0D-15, -5.3D-15, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.823093 1 Zn d 1 18 -0.617566 1 Zn d -1 - 15 -0.531662 1 Zn d 1 13 0.398906 1 Zn d -1 + 18 0.964675 1 Zn d -1 13 -0.623115 1 Zn d -1 + 20 0.358150 1 Zn d 1 15 -0.231341 1 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.310427D+00 - MO Center= 2.4D-15, -1.6D-16, 4.0D+00, r^2= 8.8D-01 + MO Center= -4.0D-15, -4.9D-15, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029014 1 Zn d 0 14 -0.664673 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.588270D+00 - MO Center= -1.6D-17, -5.3D-17, -4.0D+00, r^2= 8.8D-01 + MO Center= 8.8D-18, -4.7D-17, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029136 2 Zn d 0 35 -0.664341 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.588396D+00 - MO Center= -9.3D-19, -3.1D-17, -4.0D+00, r^2= 8.8D-01 + MO Center= 1.8D-17, -4.4D-19, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.028810 2 Zn d -1 34 -0.664103 2 Zn d -1 + 41 1.028760 2 Zn d 1 36 -0.664071 2 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.588396D+00 - MO Center= -3.6D-17, -2.3D-18, -4.0D+00, r^2= 8.8D-01 + MO Center= -2.2D-18, -6.9D-17, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.028810 2 Zn d 1 36 -0.664103 2 Zn d 1 + 39 1.028760 2 Zn d -1 34 -0.664071 2 Zn d -1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.113654D+00 - MO Center= 2.1D-15, 2.0D-15, 4.0D+00, r^2= 2.7D-01 + MO Center= 4.1D-16, -4.0D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.847277 1 Zn d -2 17 0.300201 1 Zn d -2 + 12 0.849133 1 Zn d -2 17 0.300859 1 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.113654D+00 - MO Center= 1.7D-15, 2.6D-14, 4.0D+00, r^2= 2.7D-01 + MO Center= 6.8D-15, -2.6D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.847277 1 Zn d 2 21 0.300201 1 Zn d 2 + 16 0.849133 1 Zn d 2 21 0.300859 1 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.113654D+00 - MO Center= -3.0D-15, -2.2D-14, 4.0D+00, r^2= 2.7D-01 + MO Center= -1.9D-15, -3.3D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.842337 1 Zn d -1 18 0.298451 1 Zn d -1 + 13 0.712314 1 Zn d -1 15 0.463340 1 Zn d 1 + 18 0.252382 1 Zn d -1 20 0.164168 1 Zn d 1 Vector 22 Occ=1.000000D+00 E=-1.113654D+00 - MO Center= 3.4D-15, 5.8D-16, 4.0D+00, r^2= 2.7D-01 + MO Center= -1.1D-14, -1.0D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.842337 1 Zn d 1 20 0.298451 1 Zn d 1 + 15 0.712314 1 Zn d 1 13 -0.463340 1 Zn d -1 + 20 0.252382 1 Zn d 1 18 -0.164168 1 Zn d -1 Vector 23 Occ=1.000000D+00 E=-1.113654D+00 - MO Center= -1.1D-15, 2.9D-15, 4.0D+00, r^2= 2.7D-01 + MO Center= -5.8D-15, -2.5D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.849750 1 Zn d 0 19 0.301078 1 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.328908D-01 - MO Center= 1.7D-14, -1.9D-14, -4.0D+00, r^2= 2.7D-01 + MO Center= -1.3D-16, -2.3D-16, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844588 2 Zn d 0 40 0.309123 2 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.328645D-01 - MO Center= -9.8D-15, 2.7D-14, -4.0D+00, r^2= 2.7D-01 + MO Center= -7.5D-15, 5.0D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.746220 2 Zn d -1 36 0.395620 2 Zn d 1 - 39 0.273089 2 Zn d -1 + 36 0.815850 2 Zn d 1 41 0.298571 2 Zn d 1 + 34 -0.218514 2 Zn d -1 Vector 26 Occ=1.000000D+00 E=-8.328645D-01 - MO Center= -1.2D-14, -4.4D-16, -4.0D+00, r^2= 2.7D-01 + MO Center= -1.0D-14, -1.9D-14, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.746220 2 Zn d 1 34 -0.395620 2 Zn d -1 - 41 0.273089 2 Zn d 1 + 34 0.815850 2 Zn d -1 39 0.298571 2 Zn d -1 + 36 0.218514 2 Zn d 1 Vector 27 Occ=1.000000D+00 E=-8.327871D-01 - MO Center= 4.7D-15, 3.2D-16, -4.0D+00, r^2= 2.7D-01 + MO Center= 1.4D-14, 1.8D-14, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.788604 2 Zn d -2 37 0.302570 2 Zn d 2 - 38 0.288511 2 Zn d -2 + 37 0.844649 2 Zn d 2 42 0.309015 2 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.327871D-01 - MO Center= 4.1D-17, -7.9D-15, -4.0D+00, r^2= 2.7D-01 + MO Center= 3.9D-15, -3.9D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.788604 2 Zn d 2 33 -0.302570 2 Zn d -2 - 42 0.288511 2 Zn d 2 + 33 0.844649 2 Zn d -2 38 0.309015 2 Zn d -2 Vector 29 Occ=1.000000D+00 E=-3.533465D-01 - MO Center= -3.9D-17, -9.8D-18, -4.0D+00, r^2= 2.8D+00 + MO Center= -1.0D-17, -3.4D-17, -4.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.708132 2 Zn s 26 0.397966 2 Zn s 24 -0.383401 2 Zn s Vector 30 Occ=0.000000D+00 E=-2.683972D-01 - MO Center= -2.1D-14, 1.3D-14, 4.0D+00, r^2= 3.1D+00 + MO Center= 8.3D-16, -4.1D-14, 4.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631890 1 Zn s 5 0.472057 1 Zn s 3 -0.367617 1 Zn s - Vector 31 Occ=0.000000D+00 E=-5.570825D-03 - MO Center= -2.9D-14, 5.7D-15, 4.0D+00, r^2= 7.5D+00 + Vector 31 Occ=0.000000D+00 E=-5.570824D-03 + MO Center= -2.4D-15, -3.0D-14, 4.0D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.836380 1 Zn s 5 -1.760926 1 Zn s 3 -0.399320 1 Zn s Vector 32 Occ=0.000000D+00 E= 1.140388D-01 - MO Center= -7.6D-17, 2.6D-17, -4.0D+00, r^2= 7.8D+00 + MO Center= 3.2D-15, -4.5D-16, -4.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.809762 2 Zn s 26 -1.781170 2 Zn s 24 -0.383223 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.339504D+00 - MO Center= 1.1D-15, -8.3D-16, 4.0D+00, r^2= 8.8D-01 + MO Center= -5.6D-16, 1.1D-15, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.031518 1 Zn d -2 12 -0.657725 1 Zn d -2 + 17 1.031517 1 Zn d -2 12 -0.657725 1 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.339504D+00 - MO Center= 4.5D-16, -5.0D-16, 4.0D+00, r^2= 8.8D-01 + MO Center= -6.7D-17, -4.8D-17, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.031518 1 Zn d 2 16 -0.657725 1 Zn d 2 + 21 1.031517 1 Zn d 2 16 -0.657725 1 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.339504D+00 - MO Center= 7.5D-16, -5.2D-15, 4.0D+00, r^2= 8.8D-01 + MO Center= 2.3D-16, 3.2D-15, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.020484 1 Zn d -1 13 -0.650689 1 Zn d -1 - 20 0.150474 1 Zn d 1 + 18 1.028704 1 Zn d -1 13 -0.655931 1 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.339504D+00 - MO Center= -6.2D-15, -9.2D-16, 4.0D+00, r^2= 8.8D-01 + MO Center= 9.2D-15, -6.8D-16, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.020484 1 Zn d 1 15 -0.650689 1 Zn d 1 - 18 -0.150474 1 Zn d -1 + 20 1.028704 1 Zn d 1 15 -0.655931 1 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.339504D+00 - MO Center= -1.6D-15, -4.7D-15, 4.0D+00, r^2= 8.8D-01 + MO Center= 7.5D-15, 2.7D-15, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.031519 1 Zn d 0 14 -0.657725 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.588275D+00 - MO Center= 1.3D-17, -2.5D-16, -4.0D+00, r^2= 8.8D-01 + MO Center= 2.6D-17, -1.3D-17, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029136 2 Zn d 0 35 -0.664341 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.588401D+00 - MO Center= -4.8D-17, -3.6D-16, -4.0D+00, r^2= 8.8D-01 + MO Center= 3.7D-17, 7.8D-20, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.020362 2 Zn d -1 34 -0.658649 2 Zn d -1 + 41 1.029013 2 Zn d 1 36 -0.664233 2 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.588401D+00 - MO Center= 4.6D-17, -9.0D-18, -4.0D+00, r^2= 8.8D-01 + MO Center= -4.7D-21, -2.0D-17, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.020362 2 Zn d 1 36 -0.658649 2 Zn d 1 + 39 1.029013 2 Zn d -1 34 -0.664233 2 Zn d -1 center of mass @@ -6125,7 +6036,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 14.00 1.00 1.00 1.00 0.00 0.00 3.00 3.00 4.08 0.92 + 1 Zn 30 14.00 1.00 1.00 1.00 0.00 -0.00 3.00 3.00 4.08 0.92 2 Zn 30 15.00 1.00 1.00 1.00 0.64 0.36 3.00 3.00 4.04 0.96 Mulliken analysis of the spin density @@ -6138,12 +6049,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.002683 1 Zn s 4 0.910596 1 Zn s 5 0.086479 1 Zn s - 6 0.000000 1 Zn px - 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz - 9 0.000000 1 Zn px - 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz + 6 -0.000000 1 Zn px + 7 -0.000000 1 Zn py + 8 -0.000000 1 Zn pz + 9 -0.000000 1 Zn px + 10 -0.000000 1 Zn py + 11 -0.000000 1 Zn pz 12 -0.007174 1 Zn d -2 13 -0.007174 1 Zn d -1 14 -0.007174 1 Zn d 0 @@ -6161,10 +6072,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.000030 2 Zn s 27 0.000000 2 Zn px 28 0.000000 2 Zn py - 29 0.000000 2 Zn pz + 29 -0.000000 2 Zn pz 30 0.000000 2 Zn px 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz + 32 -0.000000 2 Zn pz 33 -0.000001 2 Zn d -2 34 -0.000001 2 Zn d -1 35 -0.000001 2 Zn d 0 @@ -6178,8 +6089,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 0.00 0.00 -0.04 0.04 - 2 Zn 30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 1 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 -0.00 -0.00 -0.04 0.04 + 2 Zn 30 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -6189,21 +6100,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 1 0 0 1 7.556386 -0.000217 7.556603 0.000000 - 2 2 0 0 -19.210425 -10.905221 -8.305204 0.000000 + 2 2 0 0 -19.210425 -10.905222 -8.305204 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -19.210425 -10.905221 -8.305204 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -19.210425 -10.905222 -8.305204 0.000000 + 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 2 0 0 2 37.929881 -1725.015476 -1665.276383 3428.221739 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.6s wall: 0.6s NWChem Input Module @@ -6216,22 +6127,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO vectors for reactants: zna.mo MO vectors for products : znb.mo - Electronic energy of reactants H(RR) -3614.3767898053 - Electronic energy of products H(PP) -3614.3767898053 + Electronic energy of reactants H(RR) -3614.3767898041 + Electronic energy of products H(PP) -3614.3767898041 Reactants/Products overlap S(RP) : 2.28D-02 Reactants/Products interaction energy: ------------------------------------- - One-electron contribution H1(RP) -115.8323874679 + One-electron contribution H1(RP) -115.8351162782 Beginning calculation of 2e contribution Two-electron integral screening (tol2e) : 2.28D-09 - Two-electron contribution H2(RP) 33.3218306414 - Total interaction energy H(RP) -82.5105568265 + Two-electron contribution H2(RP) 33.3226160247 + Total interaction energy H(RP) -82.5125002535 - Electron Transfer Coupling Energy |V(RP)| 0.0002194240 + Electron Transfer Coupling Energy |V(RP)| 0.0002194239 48.158 cm-1 0.005971 eV 0.138 kcal/mol @@ -6259,8 +6170,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo + input vectors = ./zna.mo + output vectors = ./zna.mo use symmetry = F symmetry adapt = F @@ -6269,12 +6180,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 5.0s + Forming initial guess at 6.6s Loading old vectors from job with title : @@ -6282,7 +6192,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Zn -> Zn(+) ET - Starting SCF solution at 5.0s + Starting SCF solution at 6.6s @@ -6298,35 +6208,32 @@ Zn -> Zn(+) ET #quartets = 6.097D+03 #integrals = 2.578D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443637136 1.47D-02 7.13D-03 4.5 - 2 -3554.8443794587 1.36D-04 9.25D-05 4.6 - 3 -3554.8443794910 7.21D-06 5.45D-06 4.6 + 1 -3554.8443637123 1.47D-02 7.13D-03 6.9 + 2 -3554.8443794571 1.36D-04 9.25D-05 7.1 + 3 -3554.8443794895 7.23D-06 5.46D-06 7.4 Final UHF results ------------------ - Total SCF energy = -3554.844379491033 - One electron energy = -5091.675228135477 - Two electron energy = 1468.793773773054 + Total SCF energy = -3554.844379489500 + One electron energy = -5091.675228259250 + Two electron energy = 1468.793773898360 Nuclear repulsion energy = 68.037074871390 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7504 - Time for solution = 0.3s + Time for solution = 0.8s Final alpha eigenvalues @@ -6423,91 +6330,89 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.115918D+00 - MO Center= -6.1D-16, -1.4D-15, -3.5D+00, r^2= 2.7D-01 + MO Center= 4.1D-15, -5.1D-16, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844031 2 Zn d -2 38 0.309420 2 Zn d -2 + 33 0.844325 2 Zn d -2 38 0.309528 2 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.115918D+00 - MO Center= 5.5D-16, -1.3D-15, -3.5D+00, r^2= 2.7D-01 + MO Center= 4.4D-15, -7.2D-16, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844031 2 Zn d 2 42 0.309420 2 Zn d 2 + 37 0.844325 2 Zn d 2 42 0.309528 2 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.115918D+00 - MO Center= -2.2D-14, 7.3D-15, -3.5D+00, r^2= 2.7D-01 + MO Center= 2.0D-15, 3.8D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.786205 2 Zn d 1 34 0.307845 2 Zn d -1 - 41 0.288221 2 Zn d 1 + 34 0.786095 2 Zn d -1 36 -0.308128 2 Zn d 1 + 39 0.288181 2 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.115918D+00 - MO Center= 5.9D-15, 1.6D-14, -3.5D+00, r^2= 2.7D-01 + MO Center= 5.2D-15, -2.3D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.786205 2 Zn d -1 36 -0.307845 2 Zn d 1 - 39 0.288221 2 Zn d -1 + 36 0.786095 2 Zn d 1 34 0.308128 2 Zn d -1 + 41 0.288181 2 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.115917D+00 - MO Center= -1.5D-15, -5.1D-15, -3.5D+00, r^2= 2.7D-01 + MO Center= 2.5D-15, 2.4D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844327 2 Zn d 0 40 0.309528 2 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.428226D-01 - MO Center= -6.0D-14, 5.0D-14, 3.5D+00, r^2= 2.7D-01 + MO Center= 5.1D-17, 3.2D-16, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844569 1 Zn d 0 19 0.309152 1 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.427834D-01 - MO Center= 7.7D-14, -2.8D-14, 3.5D+00, r^2= 2.7D-01 + MO Center= -6.6D-16, 7.9D-16, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.836227 1 Zn d 1 20 0.306047 1 Zn d 1 + 15 0.841657 1 Zn d 1 20 0.308034 1 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.427834D-01 - MO Center= 1.1D-14, -2.1D-14, 3.5D+00, r^2= 2.7D-01 + MO Center= 7.1D-15, 8.2D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.836227 1 Zn d -1 18 0.306047 1 Zn d -1 + 13 0.841657 1 Zn d -1 18 0.308034 1 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.426689D-01 - MO Center= 2.8D-15, 7.2D-15, 3.5D+00, r^2= 2.7D-01 + MO Center= 5.2D-16, -8.7D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.598708 1 Zn d 2 12 0.595831 1 Zn d -2 - 21 0.219020 1 Zn d 2 17 0.217967 1 Zn d -2 + 16 0.841421 1 Zn d 2 21 0.307809 1 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.426689D-01 - MO Center= -3.2D-14, -7.3D-15, 3.5D+00, r^2= 2.7D-01 + MO Center= -7.1D-15, -7.6D-16, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.598708 1 Zn d -2 16 -0.595831 1 Zn d 2 - 17 0.219020 1 Zn d -2 21 -0.217967 1 Zn d 2 + 12 0.841421 1 Zn d -2 17 0.307809 1 Zn d -2 Vector 29 Occ=1.000000D+00 E=-6.051256D-01 - MO Center= 3.8D-16, -1.8D-16, -3.5D+00, r^2= 2.2D+00 + MO Center= -2.4D-16, 2.7D-15, -3.5D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.993294 2 Zn s 24 -0.440580 2 Zn s Vector 30 Occ=1.000000D+00 E=-3.632251D-01 - MO Center= 2.4D-17, -4.9D-17, 3.5D+00, r^2= 2.8D+00 + MO Center= -1.6D-16, -5.9D-17, 3.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.709112 1 Zn s 5 0.396998 1 Zn s 3 -0.383609 1 Zn s Vector 31 Occ=0.000000D+00 E=-3.700950D-02 - MO Center= -3.0D-15, -1.9D-15, -3.5D+00, r^2= 8.5D+00 + MO Center= 2.3D-15, 4.7D-14, -3.5D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.814601 2 Zn s 25 -1.664575 2 Zn s - 24 0.314802 2 Zn s + 26 -1.814601 2 Zn s 25 1.664575 2 Zn s + 24 -0.314802 2 Zn s Vector 32 Occ=0.000000D+00 E= 1.057690D-01 - MO Center= 3.7D-15, 3.5D-15, 3.5D+00, r^2= 8.2D+00 + MO Center= 2.6D-15, -1.1D-15, 3.5D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.809224 1 Zn s 5 -1.783538 1 Zn s @@ -6515,146 +6420,140 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.179057 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.310786D+00 - MO Center= -7.9D-16, 9.7D-16, -3.5D+00, r^2= 8.8D-01 + MO Center= 3.6D-18, -3.3D-16, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.029014 2 Zn d -2 33 -0.664673 2 Zn d -2 + 38 1.029000 2 Zn d -2 33 -0.664665 2 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.310786D+00 - MO Center= -2.8D-16, -4.4D-16, -3.5D+00, r^2= 8.8D-01 + MO Center= -3.0D-17, -4.6D-16, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.029014 2 Zn d 2 37 -0.664673 2 Zn d 2 + 42 1.029000 2 Zn d 2 37 -0.664665 2 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.310787D+00 - MO Center= 2.2D-16, -3.2D-14, -3.5D+00, r^2= 8.8D-01 + MO Center= -2.2D-15, 3.2D-16, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.028991 2 Zn d -1 34 -0.664658 2 Zn d -1 + 41 1.018370 2 Zn d 1 36 -0.657798 2 Zn d 1 Vector 36 Occ=0.000000D+00 E= 1.310787D+00 - MO Center= 1.8D-14, 1.2D-16, -3.5D+00, r^2= 8.8D-01 + MO Center= -2.3D-15, -1.6D-14, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.028991 2 Zn d 1 36 -0.664658 2 Zn d 1 + 39 1.018370 2 Zn d -1 34 -0.657798 2 Zn d -1 Vector 37 Occ=0.000000D+00 E= 1.310791D+00 - MO Center= 1.8D-15, -9.6D-15, -3.5D+00, r^2= 8.8D-01 + MO Center= -4.2D-15, 7.1D-15, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029015 2 Zn d 0 35 -0.664673 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.578255D+00 - MO Center= 1.2D-16, 1.0D-16, 3.5D+00, r^2= 8.8D-01 + MO Center= 3.4D-17, 9.1D-17, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029128 1 Zn d 0 14 -0.664364 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.578443D+00 - MO Center= -3.2D-18, 1.5D-17, 3.5D+00, r^2= 8.8D-01 + MO Center= 4.1D-17, -4.2D-18, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.006500 1 Zn d -1 13 -0.649716 1 Zn d -1 - 20 0.214678 1 Zn d 1 + 20 1.023517 1 Zn d 1 15 -0.660700 1 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.578443D+00 - MO Center= 1.2D-16, 2.6D-17, 3.5D+00, r^2= 8.8D-01 + MO Center= 1.5D-17, 1.3D-16, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.006500 1 Zn d 1 15 -0.649716 1 Zn d 1 - 18 -0.214678 1 Zn d -1 + 18 1.023517 1 Zn d -1 13 -0.660700 1 Zn d -1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.113289D+00 - MO Center= 6.6D-15, 8.7D-17, -3.5D+00, r^2= 2.7D-01 + MO Center= 2.7D-15, -1.8D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.849454 2 Zn d -2 38 0.300983 2 Zn d -2 + 33 0.849035 2 Zn d -2 38 0.300834 2 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.113289D+00 - MO Center= 4.6D-15, 1.6D-15, -3.5D+00, r^2= 2.7D-01 + MO Center= 2.4D-15, -3.0D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.849454 2 Zn d 2 42 0.300983 2 Zn d 2 + 37 0.849035 2 Zn d 2 42 0.300834 2 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.113289D+00 - MO Center= -7.4D-17, -4.2D-15, -3.5D+00, r^2= 2.7D-01 + MO Center= -7.4D-17, -4.4D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.778264 2 Zn d -1 36 0.341133 2 Zn d 1 - 39 0.275758 2 Zn d -1 + 34 0.840645 2 Zn d -1 39 0.297861 2 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.113289D+00 - MO Center= -4.4D-15, -4.0D-15, -3.5D+00, r^2= 2.7D-01 + MO Center= 8.9D-15, -1.3D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.778264 2 Zn d 1 34 -0.341133 2 Zn d -1 - 41 0.275758 2 Zn d 1 + 36 0.840645 2 Zn d 1 41 0.297861 2 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.113289D+00 - MO Center= 1.7D-14, 3.7D-15, -3.5D+00, r^2= 2.7D-01 + MO Center= 4.5D-15, -5.0D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.849745 2 Zn d 0 40 0.301086 2 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.428166D-01 - MO Center= 3.9D-15, 2.4D-14, 3.5D+00, r^2= 2.7D-01 + MO Center= 1.1D-16, 3.6D-16, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844582 1 Zn d 0 19 0.309132 1 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.427774D-01 - MO Center= 8.7D-16, -2.6D-14, 3.5D+00, r^2= 2.7D-01 + MO Center= -9.1D-16, -1.1D-14, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.843311 1 Zn d -1 18 0.308615 1 Zn d -1 + 15 0.840559 1 Zn d 1 20 0.307608 1 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.427774D-01 - MO Center= -3.9D-15, 9.5D-16, 3.5D+00, r^2= 2.7D-01 + MO Center= -3.1D-15, -6.4D-16, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.843311 1 Zn d 1 20 0.308615 1 Zn d 1 + 13 0.840559 1 Zn d -1 18 0.307608 1 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.426627D-01 - MO Center= 1.5D-15, -1.3D-17, 3.5D+00, r^2= 2.7D-01 + MO Center= -1.0D-15, 1.0D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.752444 1 Zn d -2 16 -0.383819 1 Zn d 2 - 17 0.275237 1 Zn d -2 + 16 0.841930 1 Zn d 2 21 0.307970 1 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.426627D-01 - MO Center= -2.5D-15, 1.3D-15, 3.5D+00, r^2= 2.7D-01 + MO Center= 5.0D-15, 1.0D-14, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.752444 1 Zn d 2 12 0.383819 1 Zn d -2 - 21 0.275237 1 Zn d 2 + 12 0.841930 1 Zn d -2 17 0.307970 1 Zn d -2 Vector 29 Occ=1.000000D+00 E=-3.627808D-01 - MO Center= 1.4D-16, 1.4D-16, 3.5D+00, r^2= 2.9D+00 + MO Center= -1.0D-16, -1.8D-16, 3.5D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.707201 1 Zn s 5 0.397898 1 Zn s 3 -0.383000 1 Zn s Vector 30 Occ=0.000000D+00 E=-2.683665D-01 - MO Center= -1.4D-16, 1.4D-15, -3.5D+00, r^2= 3.1D+00 + MO Center= 3.4D-14, -7.5D-14, -3.5D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.631465 2 Zn s 26 0.471825 2 Zn s 24 -0.367385 2 Zn s - Vector 31 Occ=0.000000D+00 E=-5.844807D-03 - MO Center= 9.6D-15, 5.4D-15, -3.4D+00, r^2= 7.8D+00 + Vector 31 Occ=0.000000D+00 E=-5.844809D-03 + MO Center= 1.6D-14, -6.9D-14, -3.4D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.826760 2 Zn s 26 -1.750110 2 Zn s 24 -0.397546 2 Zn s 4 0.157650 1 Zn s Vector 32 Occ=0.000000D+00 E= 1.061709D-01 - MO Center= -8.1D-15, -6.8D-15, 3.4D+00, r^2= 8.4D+00 + MO Center= 4.6D-15, -3.6D-16, 3.4D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.806556 1 Zn s 5 -1.780637 1 Zn s @@ -6662,54 +6561,52 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.231311 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.339836D+00 - MO Center= -7.4D-16, -1.9D-17, -3.5D+00, r^2= 8.8D-01 + MO Center= 1.2D-15, -1.3D-15, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.031516 2 Zn d -2 33 -0.657732 2 Zn d -2 + 38 1.031485 2 Zn d -2 33 -0.657713 2 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.339836D+00 - MO Center= 8.0D-17, -1.8D-17, -3.5D+00, r^2= 8.8D-01 + MO Center= 1.1D-15, -3.0D-16, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.031516 2 Zn d 2 37 -0.657732 2 Zn d 2 + 42 1.031485 2 Zn d 2 37 -0.657713 2 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.339837D+00 - MO Center= -8.8D-18, -7.6D-16, -3.5D+00, r^2= 8.8D-01 + MO Center= 2.0D-17, 5.9D-15, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.031451 2 Zn d -1 34 -0.657691 2 Zn d -1 + 39 1.031510 2 Zn d -1 34 -0.657728 2 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.339837D+00 - MO Center= 3.2D-15, -3.7D-17, -3.5D+00, r^2= 8.8D-01 + MO Center= -1.5D-14, 5.0D-17, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.031451 2 Zn d 1 36 -0.657691 2 Zn d 1 + 41 1.031510 2 Zn d 1 36 -0.657728 2 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.339840D+00 - MO Center= -1.6D-14, -1.5D-15, -3.5D+00, r^2= 8.8D-01 + MO Center= -9.1D-15, 3.4D-15, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.031517 2 Zn d 0 35 -0.657732 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.578319D+00 - MO Center= 5.9D-17, -1.1D-16, 3.5D+00, r^2= 8.8D-01 + MO Center= -4.1D-17, -1.0D-17, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029134 1 Zn d 0 14 -0.664348 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.578508D+00 - MO Center= -3.3D-17, -1.7D-16, 3.5D+00, r^2= 8.8D-01 + MO Center= -3.9D-17, 1.8D-18, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.011568 1 Zn d -1 13 -0.652967 1 Zn d -1 - 20 -0.189398 1 Zn d 1 + 20 1.025618 1 Zn d 1 15 -0.662036 1 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.578508D+00 - MO Center= 8.6D-17, -1.6D-17, 3.5D+00, r^2= 8.8D-01 + MO Center= -3.5D-18, -4.6D-17, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.011568 1 Zn d 1 15 -0.652967 1 Zn d 1 - 18 0.189398 1 Zn d -1 + 18 1.025618 1 Zn d -1 13 -0.662036 1 Zn d -1 center of mass @@ -6896,7 +6793,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.000000 1 Zn pz 9 0.000000 1 Zn px 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz + 11 -0.000000 1 Zn pz 12 -0.000017 1 Zn d -2 13 -0.000017 1 Zn d -1 14 -0.000017 1 Zn d 0 @@ -6913,11 +6810,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 0.909890 2 Zn s 26 0.085766 2 Zn s 27 0.000000 2 Zn px - 28 0.000000 2 Zn py - 29 0.000000 2 Zn pz + 28 -0.000000 2 Zn py + 29 -0.000000 2 Zn pz 30 0.000000 2 Zn px 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz + 32 -0.000000 2 Zn pz 33 -0.007167 2 Zn d -2 34 -0.007167 2 Zn d -1 35 -0.007167 2 Zn d 0 @@ -6931,8 +6828,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 0.00 0.00 -0.04 0.04 + 1 Zn 30 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 + 2 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 -0.00 -0.00 -0.04 0.04 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -6941,22 +6838,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 0.000000 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 1 0 0 1 -6.590983 0.001224 -6.592207 0.000000 2 2 0 0 -19.211124 -10.903017 -8.308107 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 -0.000000 0.000000 2 0 2 0 -19.211124 -10.903017 -8.308107 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 24.565277 -1323.263145 -1276.903847 2624.732269 + 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 + 2 0 0 2 24.565277 -1323.263144 -1276.903847 2624.732269 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.9s wall: 0.9s NWChem Input Module @@ -6978,8 +6875,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo + input vectors = ./znb.mo + output vectors = ./znb.mo use symmetry = F symmetry adapt = F @@ -6988,12 +6885,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 5.4s + Forming initial guess at 7.5s Loading old vectors from job with title : @@ -7001,7 +6897,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Zn -> Zn(+) ET - Starting SCF solution at 5.4s + Starting SCF solution at 7.5s @@ -7017,35 +6913,32 @@ Zn -> Zn(+) ET #quartets = 6.097D+03 #integrals = 2.578D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443637136 1.47D-02 7.13D-03 4.9 - 2 -3554.8443794587 1.36D-04 9.25D-05 4.9 - 3 -3554.8443794910 7.21D-06 5.45D-06 4.9 + 1 -3554.8443637123 1.47D-02 7.13D-03 7.8 + 2 -3554.8443794571 1.36D-04 9.25D-05 8.1 + 3 -3554.8443794895 7.23D-06 5.46D-06 8.4 Final UHF results ------------------ - Total SCF energy = -3554.844379491034 - One electron energy = -5091.675228135477 - Two electron energy = 1468.793773773054 + Total SCF energy = -3554.844379489493 + One electron energy = -5091.675228259242 + Two electron energy = 1468.793773898359 Nuclear repulsion energy = 68.037074871390 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7504 - Time for solution = 0.3s + Time for solution = 0.8s Final alpha eigenvalues @@ -7142,89 +7035,89 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.115918D+00 - MO Center= -5.8D-15, 1.8D-15, 3.5D+00, r^2= 2.7D-01 + MO Center= 3.3D-15, -1.0D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.840335 1 Zn d -2 17 0.308065 1 Zn d -2 + 16 0.833512 1 Zn d 2 21 0.305564 1 Zn d 2 Vector 20 Occ=1.000000D+00 E=-1.115918D+00 - MO Center= 4.9D-16, 3.0D-15, 3.5D+00, r^2= 2.7D-01 + MO Center= 5.6D-15, -1.5D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.840335 1 Zn d 2 21 0.308065 1 Zn d 2 + 12 0.833512 1 Zn d -2 17 0.305564 1 Zn d -2 Vector 21 Occ=1.000000D+00 E=-1.115918D+00 - MO Center= 7.6D-15, 1.3D-15, 3.5D+00, r^2= 2.7D-01 + MO Center= 7.8D-15, -4.3D-16, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.844309 1 Zn d -1 18 0.309522 1 Zn d -1 + 15 0.844164 1 Zn d 1 20 0.309469 1 Zn d 1 Vector 22 Occ=1.000000D+00 E=-1.115918D+00 - MO Center= 7.3D-16, -1.2D-15, 3.5D+00, r^2= 2.7D-01 + MO Center= -3.9D-16, 4.2D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.844309 1 Zn d 1 20 0.309522 1 Zn d 1 + 13 0.844164 1 Zn d -1 18 0.309469 1 Zn d -1 Vector 23 Occ=1.000000D+00 E=-1.115917D+00 - MO Center= 5.2D-15, 1.8D-16, 3.5D+00, r^2= 2.7D-01 + MO Center= 3.9D-15, 3.8D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844327 1 Zn d 0 19 0.309528 1 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.428226D-01 - MO Center= -1.1D-14, -2.0D-14, -3.5D+00, r^2= 2.7D-01 + MO Center= -8.5D-17, -2.1D-16, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844569 2 Zn d 0 40 0.309152 2 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.427834D-01 - MO Center= -3.5D-15, 5.3D-14, -3.5D+00, r^2= 2.7D-01 + MO Center= -1.3D-15, 5.5D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.723962 2 Zn d -1 36 -0.434998 2 Zn d 1 - 39 0.264959 2 Zn d -1 41 -0.159203 2 Zn d 1 + 34 0.797825 2 Zn d -1 39 0.291992 2 Zn d -1 + 36 -0.277162 2 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.427834D-01 - MO Center= -1.8D-15, 1.4D-15, -3.5D+00, r^2= 2.7D-01 + MO Center= 1.7D-15, 1.7D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.723962 2 Zn d 1 34 0.434998 2 Zn d -1 - 41 0.264959 2 Zn d 1 39 0.159203 2 Zn d -1 + 36 0.797825 2 Zn d 1 41 0.291992 2 Zn d 1 + 34 0.277162 2 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.426689D-01 - MO Center= -3.4D-15, -3.6D-15, -3.5D+00, r^2= 2.7D-01 + MO Center= 1.6D-16, -1.1D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844670 2 Zn d -2 38 0.308997 2 Zn d -2 + 33 0.843428 2 Zn d -2 38 0.308543 2 Zn d -2 Vector 28 Occ=1.000000D+00 E=-8.426689D-01 - MO Center= 1.9D-14, -3.1D-14, -3.5D+00, r^2= 2.7D-01 + MO Center= -6.5D-16, -5.7D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844670 2 Zn d 2 42 0.308997 2 Zn d 2 + 37 0.843428 2 Zn d 2 42 0.308543 2 Zn d 2 Vector 29 Occ=1.000000D+00 E=-6.051256D-01 - MO Center= 6.1D-16, -1.1D-17, 3.5D+00, r^2= 2.2D+00 + MO Center= 1.5D-15, 3.0D-15, 3.5D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993294 1 Zn s 3 -0.440580 1 Zn s Vector 30 Occ=1.000000D+00 E=-3.632251D-01 - MO Center= 5.8D-17, -8.6D-17, -3.5D+00, r^2= 2.8D+00 + MO Center= 4.5D-17, 2.1D-17, -3.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.709112 2 Zn s 26 0.396998 2 Zn s 24 -0.383609 2 Zn s Vector 31 Occ=0.000000D+00 E=-3.700950D-02 - MO Center= 1.6D-14, 2.1D-15, 3.5D+00, r^2= 8.5D+00 + MO Center= 3.6D-14, 5.1D-14, 3.5D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.814601 1 Zn s 4 -1.664575 1 Zn s - 3 0.314802 1 Zn s + 5 -1.814601 1 Zn s 4 1.664575 1 Zn s + 3 -0.314802 1 Zn s Vector 32 Occ=0.000000D+00 E= 1.057690D-01 - MO Center= -4.7D-15, 3.2D-16, -3.5D+00, r^2= 8.2D+00 + MO Center= 1.7D-15, 4.6D-15, -3.5D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.809224 2 Zn s 26 -1.783538 2 Zn s @@ -7232,148 +7125,146 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 -0.179057 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.310786D+00 - MO Center= 3.0D-16, 8.3D-17, 3.5D+00, r^2= 8.8D-01 + MO Center= -1.6D-15, 6.1D-16, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.028989 1 Zn d -2 12 -0.664657 1 Zn d -2 + 17 1.028740 1 Zn d -2 12 -0.664497 1 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.310786D+00 - MO Center= -1.2D-17, -3.4D-16, 3.5D+00, r^2= 8.8D-01 + MO Center= 1.3D-16, 4.4D-16, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.028989 1 Zn d 2 16 -0.664657 1 Zn d 2 + 21 1.028740 1 Zn d 2 16 -0.664497 1 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.310787D+00 - MO Center= -7.6D-17, 1.4D-16, 3.5D+00, r^2= 8.8D-01 + MO Center= -3.7D-15, -7.6D-15, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.918587 1 Zn d -1 13 -0.593345 1 Zn d -1 - 20 0.463755 1 Zn d 1 15 -0.299554 1 Zn d 1 + 18 0.926590 1 Zn d -1 13 -0.598514 1 Zn d -1 + 20 -0.447551 1 Zn d 1 15 0.289088 1 Zn d 1 Vector 36 Occ=0.000000D+00 E= 1.310787D+00 - MO Center= -4.6D-15, -2.3D-15, 3.5D+00, r^2= 8.8D-01 + MO Center= 5.4D-16, -2.6D-16, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.918587 1 Zn d 1 15 -0.593345 1 Zn d 1 - 18 -0.463755 1 Zn d -1 13 0.299554 1 Zn d -1 + 20 0.926590 1 Zn d 1 15 -0.598514 1 Zn d 1 + 18 0.447551 1 Zn d -1 13 -0.289088 1 Zn d -1 Vector 37 Occ=0.000000D+00 E= 1.310791D+00 - MO Center= 1.7D-15, 5.1D-16, 3.5D+00, r^2= 8.8D-01 + MO Center= -4.6D-15, -4.5D-15, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029015 1 Zn d 0 14 -0.664673 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.578255D+00 - MO Center= -1.3D-17, -8.3D-17, -3.5D+00, r^2= 8.8D-01 + MO Center= 1.3D-17, -4.0D-17, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029128 2 Zn d 0 35 -0.664364 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.578443D+00 - MO Center= 3.9D-19, -1.6D-17, -3.5D+00, r^2= 8.8D-01 + MO Center= 1.5D-17, 2.3D-18, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.025996 2 Zn d -1 34 -0.662301 2 Zn d -1 + 41 1.029066 2 Zn d 1 36 -0.664282 2 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.578443D+00 - MO Center= -3.8D-17, -5.0D-18, -3.5D+00, r^2= 8.8D-01 + MO Center= 8.5D-19, -7.0D-17, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.025996 2 Zn d 1 36 -0.662301 2 Zn d 1 + 39 1.029066 2 Zn d -1 34 -0.664282 2 Zn d -1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.113289D+00 - MO Center= 9.9D-14, 3.0D-14, 3.5D+00, r^2= 2.7D-01 + MO Center= 5.6D-16, -2.1D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.810097 1 Zn d -2 17 0.287038 1 Zn d -2 - 16 -0.256535 1 Zn d 2 + 16 0.842205 1 Zn d 2 21 0.298414 1 Zn d 2 Vector 20 Occ=1.000000D+00 E=-1.113289D+00 - MO Center= -2.3D-14, -2.8D-14, 3.5D+00, r^2= 2.7D-01 + MO Center= -1.7D-19, -4.5D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.810097 1 Zn d 2 21 0.287038 1 Zn d 2 - 12 0.256535 1 Zn d -2 + 12 0.842205 1 Zn d -2 17 0.298414 1 Zn d -2 Vector 21 Occ=1.000000D+00 E=-1.113289D+00 - MO Center= -9.0D-14, -4.1D-14, 3.5D+00, r^2= 2.7D-01 + MO Center= -1.1D-15, 2.0D-16, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.822373 1 Zn d -1 18 0.291387 1 Zn d -1 - 15 -0.213939 1 Zn d 1 + 13 0.635893 1 Zn d -1 15 0.563655 1 Zn d 1 + 18 0.225313 1 Zn d -1 20 0.199717 1 Zn d 1 Vector 22 Occ=1.000000D+00 E=-1.113289D+00 - MO Center= 8.2D-15, 4.6D-14, 3.5D+00, r^2= 2.7D-01 + MO Center= -5.7D-15, -4.1D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.822373 1 Zn d 1 20 0.291387 1 Zn d 1 - 13 0.213939 1 Zn d -1 + 15 0.635893 1 Zn d 1 13 -0.563655 1 Zn d -1 + 20 0.225313 1 Zn d 1 18 -0.199717 1 Zn d -1 Vector 23 Occ=1.000000D+00 E=-1.113289D+00 - MO Center= 7.7D-15, 2.5D-15, 3.5D+00, r^2= 2.7D-01 + MO Center= -6.2D-15, -2.5D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.849745 1 Zn d 0 19 0.301086 1 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.428166D-01 - MO Center= 7.2D-16, -3.9D-14, -3.5D+00, r^2= 2.7D-01 + MO Center= -1.5D-16, -1.3D-16, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844582 2 Zn d 0 40 0.309132 2 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.427774D-01 - MO Center= 2.4D-14, 1.2D-14, -3.5D+00, r^2= 2.7D-01 + MO Center= -1.6D-15, -4.0D-16, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.754267 2 Zn d 1 34 -0.380061 2 Zn d -1 - 41 0.276029 2 Zn d 1 + 36 0.763961 2 Zn d 1 34 0.360179 2 Zn d -1 + 41 0.279576 2 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.427774D-01 - MO Center= -2.1D-14, 3.8D-14, -3.5D+00, r^2= 2.7D-01 + MO Center= 1.4D-15, -1.4D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.754267 2 Zn d -1 36 0.380061 2 Zn d 1 - 39 0.276029 2 Zn d -1 + 34 0.763961 2 Zn d -1 36 -0.360179 2 Zn d 1 + 39 0.279576 2 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.426627D-01 - MO Center= 3.1D-15, -1.0D-14, -3.5D+00, r^2= 2.7D-01 + MO Center= -1.9D-16, -4.7D-16, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844682 2 Zn d -2 38 0.308977 2 Zn d -2 + 33 0.843910 2 Zn d -2 38 0.308695 2 Zn d -2 Vector 28 Occ=1.000000D+00 E=-8.426627D-01 - MO Center= -7.2D-15, -3.8D-16, -3.5D+00, r^2= 2.7D-01 + MO Center= 3.8D-16, 2.5D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844682 2 Zn d 2 42 0.308977 2 Zn d 2 + 37 0.843910 2 Zn d 2 42 0.308695 2 Zn d 2 Vector 29 Occ=1.000000D+00 E=-3.627808D-01 - MO Center= 1.5D-17, 5.1D-18, -3.5D+00, r^2= 2.9D+00 + MO Center= -8.2D-17, -2.3D-16, -3.5D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.707201 2 Zn s 26 0.397898 2 Zn s 24 -0.383000 2 Zn s Vector 30 Occ=0.000000D+00 E=-2.683665D-01 - MO Center= -2.4D-14, 1.2D-14, 3.5D+00, r^2= 3.1D+00 + MO Center= 1.9D-15, -4.1D-14, 3.5D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631465 1 Zn s 5 0.471825 1 Zn s 3 -0.367385 1 Zn s - Vector 31 Occ=0.000000D+00 E=-5.844807D-03 - MO Center= -4.0D-14, 1.6D-15, 3.4D+00, r^2= 7.8D+00 + Vector 31 Occ=0.000000D+00 E=-5.844809D-03 + MO Center= -7.2D-15, -2.8D-14, 3.4D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.826760 1 Zn s 5 -1.750110 1 Zn s 3 -0.397546 1 Zn s 25 0.157650 2 Zn s Vector 32 Occ=0.000000D+00 E= 1.061709D-01 - MO Center= 4.3D-17, 4.3D-15, -3.4D+00, r^2= 8.4D+00 + MO Center= 7.4D-15, -2.8D-15, -3.4D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.806556 2 Zn s 26 -1.780637 2 Zn s @@ -7381,54 +7272,52 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 -0.231311 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.339836D+00 - MO Center= 1.1D-15, -8.3D-16, 3.5D+00, r^2= 8.8D-01 + MO Center= -5.9D-16, 1.0D-15, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.031504 1 Zn d -2 12 -0.657725 1 Zn d -2 + 17 1.031266 1 Zn d -2 12 -0.657573 1 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.339836D+00 - MO Center= 4.4D-16, -5.1D-16, 3.5D+00, r^2= 8.8D-01 + MO Center= -4.8D-17, -4.0D-17, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.031504 1 Zn d 2 16 -0.657725 1 Zn d 2 + 21 1.031266 1 Zn d 2 16 -0.657573 1 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.339837D+00 - MO Center= 5.8D-16, -5.8D-15, 3.5D+00, r^2= 8.8D-01 + MO Center= 7.0D-17, 2.7D-15, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.026201 1 Zn d -1 13 -0.654343 1 Zn d -1 + 18 1.031168 1 Zn d -1 13 -0.657510 1 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.339837D+00 - MO Center= -5.3D-15, -5.4D-16, 3.5D+00, r^2= 8.8D-01 + MO Center= 9.3D-15, -2.4D-16, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.026201 1 Zn d 1 15 -0.654343 1 Zn d 1 + 20 1.031168 1 Zn d 1 15 -0.657510 1 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.339840D+00 - MO Center= -2.5D-15, -4.5D-15, 3.5D+00, r^2= 8.8D-01 + MO Center= 7.7D-15, 2.9D-15, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.031517 1 Zn d 0 14 -0.657732 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.578319D+00 - MO Center= 3.7D-17, -2.8D-16, -3.5D+00, r^2= 8.8D-01 + MO Center= 5.4D-17, -3.6D-18, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029134 2 Zn d 0 35 -0.664348 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.578508D+00 - MO Center= -1.5D-16, -2.8D-16, -3.5D+00, r^2= 8.8D-01 + MO Center= 3.9D-17, -3.6D-18, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.901230 2 Zn d -1 34 -0.581744 2 Zn d -1 - 41 -0.496916 2 Zn d 1 36 0.320759 2 Zn d 1 + 41 1.025281 2 Zn d 1 36 -0.661819 2 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.578508D+00 - MO Center= 1.3D-16, -7.5D-17, -3.5D+00, r^2= 8.8D-01 + MO Center= -2.3D-18, -1.7D-17, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.901230 2 Zn d 1 36 -0.581744 2 Zn d 1 - 39 0.496916 2 Zn d -1 34 -0.320759 2 Zn d -1 + 39 1.025281 2 Zn d -1 34 -0.661819 2 Zn d -1 center of mass @@ -7610,12 +7499,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.002681 1 Zn s 4 0.909890 1 Zn s 5 0.085766 1 Zn s - 6 0.000000 1 Zn px + 6 -0.000000 1 Zn px 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz - 9 0.000000 1 Zn px + 8 -0.000000 1 Zn pz + 9 -0.000000 1 Zn px 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz + 11 -0.000000 1 Zn pz 12 -0.007167 1 Zn d -2 13 -0.007167 1 Zn d -1 14 -0.007167 1 Zn d 0 @@ -7636,7 +7525,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29 0.000000 2 Zn pz 30 0.000000 2 Zn px 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz + 32 -0.000000 2 Zn pz 33 -0.000017 2 Zn d -2 34 -0.000017 2 Zn d -1 35 -0.000017 2 Zn d 0 @@ -7650,8 +7539,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 0.00 0.00 -0.04 0.04 - 2 Zn 30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 1 Zn 30 1.00 0.00 0.00 0.00 0.91 0.09 -0.00 -0.00 -0.04 0.04 + 2 Zn 30 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -7661,21 +7550,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 1 0 0 1 6.590983 -0.001224 6.592207 0.000000 2 2 0 0 -19.211124 -10.903017 -8.308107 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -19.211124 -10.903017 -8.308107 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 24.565277 -1323.263145 -1276.903847 2624.732269 + 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 + 2 0 0 2 24.565277 -1323.263144 -1276.903847 2624.732269 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.9s wall: 0.9s NWChem Input Module @@ -7688,20 +7577,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO vectors for reactants: zna.mo MO vectors for products : znb.mo - Electronic energy of reactants H(RR) -3622.8814543624 - Electronic energy of products H(PP) -3622.8814543624 + Electronic energy of reactants H(RR) -3622.8814543609 + Electronic energy of products H(PP) -3622.8814543609 Reactants/Products overlap S(RP) : -7.66D-02 Reactants/Products interaction energy: ------------------------------------- - One-electron contribution H1(RP) 389.8080873859 + One-electron contribution H1(RP) 389.8067096203 Beginning calculation of 2e contribution Two-electron integral screening (tol2e) : 7.66D-09 - Two-electron contribution H2(RP) -112.4078869485 - Total interaction energy H(RP) 277.4002004375 + Two-electron contribution H2(RP) -112.4074894889 + Total interaction energy H(RP) 277.3992201314 Electron Transfer Coupling Energy |V(RP)| 0.0007306334 160.355 cm-1 @@ -7731,8 +7620,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo + input vectors = ./zna.mo + output vectors = ./zna.mo use symmetry = F symmetry adapt = F @@ -7741,12 +7630,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 6.2s + Forming initial guess at 8.9s Loading old vectors from job with title : @@ -7754,7 +7642,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Zn -> Zn(+) ET - Starting SCF solution at 6.2s + Starting SCF solution at 8.9s @@ -7770,35 +7658,32 @@ Zn -> Zn(+) ET #quartets = 6.972D+03 #integrals = 2.848D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8444966083 2.16D-02 9.82D-03 5.6 - 2 -3554.8446268875 1.45D-03 8.18D-04 5.7 - 3 -3554.8446279962 7.92D-06 3.18D-06 5.7 + 1 -3554.8444966064 2.16D-02 9.82D-03 9.1 + 2 -3554.8446268859 1.45D-03 8.18D-04 9.4 + 3 -3554.8446279946 7.92D-06 3.18D-06 9.8 Final UHF results ------------------ - Total SCF energy = -3554.844627996158 - One electron energy = -5113.965126626262 - Two electron energy = 1479.743911280150 + Total SCF energy = -3554.844627994613 + One electron energy = -5113.965126606057 + Two electron energy = 1479.743911261489 Nuclear repulsion energy = 79.376587349955 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7509 - Time for solution = 0.3s + Time for solution = 1.1s Final alpha eigenvalues @@ -7895,91 +7780,89 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.112391D+00 - MO Center= -2.5D-16, -2.1D-15, -3.0D+00, r^2= 2.7D-01 + MO Center= 4.6D-15, -8.9D-16, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844301 2 Zn d -2 38 0.309523 2 Zn d -2 + 33 0.831602 2 Zn d -2 38 0.304867 2 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.112391D+00 - MO Center= -6.5D-16, -9.3D-16, -3.0D+00, r^2= 2.7D-01 + MO Center= 4.8D-15, -8.1D-16, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844301 2 Zn d 2 42 0.309523 2 Zn d 2 + 37 0.831602 2 Zn d 2 42 0.304867 2 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.112387D+00 - MO Center= 4.3D-15, 1.7D-14, -3.0D+00, r^2= 2.7D-01 + MO Center= 4.7D-15, -1.7D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.817805 2 Zn d -1 39 0.299808 2 Zn d -1 - 36 -0.209952 2 Zn d 1 + 36 0.795573 2 Zn d 1 41 0.291658 2 Zn d 1 + 34 0.282753 2 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.112387D+00 - MO Center= -2.3D-14, 6.0D-15, -3.0D+00, r^2= 2.7D-01 + MO Center= 1.4D-15, 3.8D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.817805 2 Zn d 1 41 0.299808 2 Zn d 1 - 34 0.209952 2 Zn d -1 + 34 0.795573 2 Zn d -1 39 0.291658 2 Zn d -1 + 36 -0.282753 2 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.112385D+00 - MO Center= -2.8D-16, -3.7D-15, -3.0D+00, r^2= 2.7D-01 + MO Center= 2.2D-15, 1.4D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844324 2 Zn d 0 40 0.309530 2 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.594179D-01 - MO Center= -2.8D-15, -3.5D-15, 3.0D+00, r^2= 2.7D-01 + MO Center= 7.9D-17, 2.8D-16, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844525 1 Zn d 0 19 0.309217 1 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.593611D-01 - MO Center= 2.6D-14, 5.9D-15, 3.0D+00, r^2= 2.7D-01 + MO Center= -6.3D-16, 1.2D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.834686 1 Zn d 1 20 0.305533 1 Zn d 1 + 15 0.843014 1 Zn d 1 20 0.308581 1 Zn d 1 Vector 26 Occ=1.000000D+00 E=-8.593611D-01 - MO Center= -1.8D-14, 1.2D-13, 3.0D+00, r^2= 2.7D-01 + MO Center= 7.5D-17, -1.6D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.834686 1 Zn d -1 18 0.305533 1 Zn d -1 + 13 0.843014 1 Zn d -1 18 0.308581 1 Zn d -1 Vector 27 Occ=1.000000D+00 E=-8.591909D-01 - MO Center= -3.3D-14, -1.1D-13, 3.0D+00, r^2= 2.7D-01 + MO Center= 1.1D-16, -1.2D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.818580 1 Zn d 2 21 0.299433 1 Zn d 2 - 12 -0.208356 1 Zn d -2 + 12 0.844516 1 Zn d -2 17 0.308920 1 Zn d -2 Vector 28 Occ=1.000000D+00 E=-8.591909D-01 - MO Center= 2.9D-14, -1.1D-14, 3.0D+00, r^2= 2.7D-01 + MO Center= 4.3D-16, 1.3D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.818580 1 Zn d -2 17 0.299433 1 Zn d -2 - 16 0.208356 1 Zn d 2 + 16 0.844516 1 Zn d 2 21 0.308920 1 Zn d 2 Vector 29 Occ=1.000000D+00 E=-6.020086D-01 - MO Center= 3.5D-16, -2.1D-16, -3.0D+00, r^2= 2.2D+00 + MO Center= -2.9D-16, 2.7D-15, -3.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.991023 2 Zn s 24 -0.440141 2 Zn s Vector 30 Occ=1.000000D+00 E=-3.792801D-01 - MO Center= 1.1D-16, -2.5D-16, 3.0D+00, r^2= 2.8D+00 + MO Center= -8.5D-16, -3.0D-16, 3.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.716805 1 Zn s 5 0.388945 1 Zn s 3 -0.385149 1 Zn s Vector 31 Occ=0.000000D+00 E=-3.523881D-02 - MO Center= -6.4D-15, -6.3D-15, -2.9D+00, r^2= 8.6D+00 + MO Center= 1.3D-16, 4.8D-14, -2.9D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.802829 2 Zn s 25 -1.656923 2 Zn s - 24 0.313976 2 Zn s 4 -0.183775 1 Zn s + 26 -1.802829 2 Zn s 25 1.656923 2 Zn s + 24 -0.313976 2 Zn s 4 0.183775 1 Zn s Vector 32 Occ=0.000000D+00 E= 9.479566D-02 - MO Center= 8.2D-15, 9.6D-15, 2.9D+00, r^2= 8.9D+00 + MO Center= 5.1D-15, -1.5D-15, 2.9D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.808448 1 Zn s 5 -1.798175 1 Zn s @@ -7987,135 +7870,141 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -0.299659 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.314227D+00 - MO Center= -8.0D-16, 9.7D-16, -3.0D+00, r^2= 8.8D-01 + MO Center= 5.1D-19, -3.3D-16, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.029013 2 Zn d -2 33 -0.664676 2 Zn d -2 + 38 1.028662 2 Zn d -2 33 -0.664449 2 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.314227D+00 - MO Center= -2.8D-16, -4.4D-16, -3.0D+00, r^2= 8.8D-01 + MO Center= -2.7D-17, -4.6D-16, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.029013 2 Zn d 2 37 -0.664676 2 Zn d 2 + 42 1.028662 2 Zn d 2 37 -0.664449 2 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.314236D+00 - MO Center= -1.7D-15, -2.9D-14, -3.0D+00, r^2= 8.8D-01 + MO Center= -3.1D-15, 7.5D-16, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.027323 2 Zn d -1 34 -0.663583 2 Zn d -1 + 41 1.000559 2 Zn d 1 36 -0.646295 2 Zn d 1 + 39 0.240314 2 Zn d -1 34 -0.155227 2 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.314236D+00 - MO Center= 1.7D-14, -9.6D-16, -3.0D+00, r^2= 8.8D-01 + MO Center= -4.0D-15, -1.7D-14, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.027323 2 Zn d 1 36 -0.663583 2 Zn d 1 + 39 1.000559 2 Zn d -1 34 -0.646295 2 Zn d -1 + 41 -0.240314 2 Zn d 1 36 0.155227 2 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.314288D+00 - MO Center= 4.5D-15, -1.1D-14, -3.0D+00, r^2= 8.8D-01 + MO Center= -1.2D-15, 7.4D-15, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029022 2 Zn d 0 35 -0.664669 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.561590D+00 - MO Center= 2.6D-16, 1.8D-16, 3.0D+00, r^2= 8.8D-01 + MO Center= 3.2D-17, 1.1D-16, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029118 1 Zn d 0 14 -0.664415 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.561846D+00 - MO Center= 8.4D-17, 5.8D-18, 3.0D+00, r^2= 8.8D-01 + MO Center= 5.9D-17, 4.7D-19, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.026875 1 Zn d 1 15 -0.662909 1 Zn d 1 + 20 1.029040 1 Zn d 1 15 -0.664307 1 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.561846D+00 - MO Center= -1.1D-17, 1.5D-16, 3.0D+00, r^2= 8.8D-01 + MO Center= -2.1D-18, 1.2D-16, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.026875 1 Zn d -1 13 -0.662909 1 Zn d -1 + 18 1.029040 1 Zn d -1 13 -0.664307 1 Zn d -1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.109786D+00 - MO Center= 5.9D-15, -3.5D-16, -3.0D+00, r^2= 2.7D-01 + MO Center= 2.9D-15, -2.7D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.849200 2 Zn d -2 38 0.300996 2 Zn d -2 + 37 0.849673 2 Zn d 2 42 0.301164 2 Zn d 2 Vector 20 Occ=1.000000D+00 E=-1.109786D+00 - MO Center= 5.1D-15, -8.0D-16, -3.0D+00, r^2= 2.7D-01 + MO Center= 3.1D-15, -1.8D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.849200 2 Zn d 2 42 0.300996 2 Zn d 2 + 33 0.849673 2 Zn d -2 38 0.301164 2 Zn d -2 Vector 21 Occ=1.000000D+00 E=-1.109784D+00 - MO Center= 4.4D-16, -5.9D-15, -3.0D+00, r^2= 2.7D-01 + MO Center= 3.4D-15, 1.9D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.849643 2 Zn d -1 39 0.301151 2 Zn d -1 + 36 0.714498 2 Zn d 1 34 -0.459858 2 Zn d -1 + 41 0.253250 2 Zn d 1 39 -0.162994 2 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.109784D+00 - MO Center= -2.2D-15, 2.6D-16, -3.0D+00, r^2= 2.7D-01 + MO Center= 5.2D-15, -8.0D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.849643 2 Zn d 1 41 0.301151 2 Zn d 1 + 34 0.714498 2 Zn d -1 36 0.459858 2 Zn d 1 + 39 0.253250 2 Zn d -1 41 0.162994 2 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.109783D+00 - MO Center= 1.5D-14, 4.1D-15, -3.0D+00, r^2= 2.7D-01 + MO Center= 3.4D-15, -4.7D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.849691 2 Zn d 0 40 0.301168 2 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.593590D-01 - MO Center= -1.2D-14, -7.9D-14, 3.0D+00, r^2= 2.7D-01 + MO Center= 9.2D-17, 2.7D-16, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844647 1 Zn d 0 19 0.309027 1 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.593016D-01 - MO Center= -4.1D-15, -5.0D-17, 3.0D+00, r^2= 2.7D-01 + MO Center= -3.6D-15, 6.1D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.794845 1 Zn d 1 20 0.290728 1 Zn d 1 - 13 0.285881 1 Zn d -1 + 15 0.623798 1 Zn d 1 13 0.569546 1 Zn d -1 + 20 0.228165 1 Zn d 1 18 0.208321 1 Zn d -1 Vector 26 Occ=1.000000D+00 E=-8.593016D-01 - MO Center= 4.2D-14, 8.9D-14, 3.0D+00, r^2= 2.7D-01 + MO Center= -5.3D-15, -5.5D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.794845 1 Zn d -1 18 0.290728 1 Zn d -1 - 15 -0.285881 1 Zn d 1 + 13 0.623798 1 Zn d -1 15 -0.569546 1 Zn d 1 + 18 0.228165 1 Zn d -1 20 -0.208321 1 Zn d 1 Vector 27 Occ=1.000000D+00 E=-8.591295D-01 - MO Center= -2.3D-14, -1.6D-15, 3.0D+00, r^2= 2.7D-01 + MO Center= 8.3D-15, -4.9D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.832924 1 Zn d -2 17 0.304449 1 Zn d -2 + 12 0.762786 1 Zn d -2 16 0.363110 1 Zn d 2 + 17 0.278812 1 Zn d -2 Vector 28 Occ=1.000000D+00 E=-8.591295D-01 - MO Center= -3.2D-15, -8.0D-15, 3.0D+00, r^2= 2.7D-01 + MO Center= 6.5D-16, 3.9D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.832924 1 Zn d 2 21 0.304449 1 Zn d 2 + 16 0.762786 1 Zn d 2 12 -0.363110 1 Zn d -2 + 21 0.278812 1 Zn d 2 Vector 29 Occ=1.000000D+00 E=-3.751513D-01 - MO Center= 7.3D-16, 7.2D-16, 2.9D+00, r^2= 3.4D+00 + MO Center= -5.1D-16, -9.9D-16, 2.9D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.698879 1 Zn s 5 0.396581 1 Zn s 3 -0.379295 1 Zn s Vector 30 Occ=0.000000D+00 E=-2.681580D-01 - MO Center= -2.7D-15, 7.7D-16, -2.9D+00, r^2= 3.6D+00 + MO Center= 3.4D-14, -7.5D-14, -2.9D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.627221 2 Zn s 26 0.469595 2 Zn s 24 -0.365050 2 Zn s - Vector 31 Occ=0.000000D+00 E=-4.512216D-03 - MO Center= 1.7D-14, 1.5D-14, -2.8D+00, r^2= 8.0D+00 + Vector 31 Occ=0.000000D+00 E=-4.512215D-03 + MO Center= 8.6D-15, -7.0D-14, -2.8D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.809819 2 Zn s 26 -1.728588 2 Zn s @@ -8123,7 +8012,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.179873 1 Zn s Vector 32 Occ=0.000000D+00 E= 9.649983D-02 - MO Center= -1.4D-14, 1.3D-15, 2.8D+00, r^2= 9.3D+00 + MO Center= 1.2D-14, 7.4D-16, 2.8D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.805084 1 Zn s 5 -1.790037 1 Zn s @@ -8131,54 +8020,54 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -0.379853 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.342987D+00 - MO Center= -7.5D-16, -1.6D-17, -3.0D+00, r^2= 8.8D-01 + MO Center= 1.2D-15, -1.3D-15, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.031491 2 Zn d -2 33 -0.657802 2 Zn d -2 + 38 1.031488 2 Zn d -2 33 -0.657800 2 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.342987D+00 - MO Center= 6.8D-17, -1.9D-17, -3.0D+00, r^2= 8.8D-01 + MO Center= 1.2D-15, -2.9D-16, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.031491 2 Zn d 2 37 -0.657802 2 Zn d 2 + 42 1.031488 2 Zn d 2 37 -0.657800 2 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.342989D+00 - MO Center= 9.6D-17, -2.7D-15, -3.0D+00, r^2= 8.8D-01 + MO Center= -1.3D-15, 9.3D-15, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.031080 2 Zn d -1 34 -0.657538 2 Zn d -1 + 39 1.020353 2 Zn d -1 34 -0.650697 2 Zn d -1 + 41 0.151181 2 Zn d 1 Vector 36 Occ=0.000000D+00 E= 1.342989D+00 - MO Center= 5.0D-16, 2.8D-17, -3.0D+00, r^2= 8.8D-01 + MO Center= -1.5D-14, -2.2D-15, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.031080 2 Zn d 1 36 -0.657538 2 Zn d 1 + 41 1.020353 2 Zn d 1 36 -0.650697 2 Zn d 1 + 39 -0.151181 2 Zn d -1 Vector 37 Occ=0.000000D+00 E= 1.343034D+00 - MO Center= -1.4D-14, -1.0D-18, -3.0D+00, r^2= 8.8D-01 + MO Center= -7.5D-15, 3.0D-15, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.031501 2 Zn d 0 35 -0.657796 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.562215D+00 - MO Center= 1.2D-16, -3.1D-16, 3.0D+00, r^2= 8.8D-01 + MO Center= -6.5D-17, 5.6D-17, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029175 1 Zn d 0 14 -0.664259 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.562474D+00 - MO Center= -8.2D-18, 8.3D-18, 3.0D+00, r^2= 8.8D-01 + MO Center= -3.3D-17, 2.6D-18, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.735388 1 Zn d 1 18 0.720018 1 Zn d -1 - 15 -0.474599 1 Zn d 1 13 -0.464680 1 Zn d -1 + 20 1.024284 1 Zn d 1 15 -0.661045 1 Zn d 1 Vector 40 Occ=0.000000D+00 E= 1.562474D+00 - MO Center= -4.3D-18, -5.9D-18, 3.0D+00, r^2= 8.8D-01 + MO Center= -5.7D-18, -4.4D-17, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.735388 1 Zn d -1 20 -0.720018 1 Zn d 1 - 13 -0.474599 1 Zn d -1 15 0.464680 1 Zn d 1 + 18 1.024284 1 Zn d -1 13 -0.661045 1 Zn d -1 center of mass @@ -8362,10 +8251,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.006375 1 Zn s 6 0.000000 1 Zn px 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz + 8 -0.000000 1 Zn pz 9 0.000000 1 Zn px 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz + 11 -0.000000 1 Zn pz 12 -0.000162 1 Zn d -2 13 -0.000162 1 Zn d -1 14 -0.000162 1 Zn d 0 @@ -8382,11 +8271,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 0.902113 2 Zn s 26 0.079325 2 Zn s 27 0.000000 2 Zn px - 28 0.000000 2 Zn py - 29 0.000000 2 Zn pz + 28 -0.000000 2 Zn py + 29 -0.000000 2 Zn pz 30 0.000000 2 Zn px 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz + 32 -0.000000 2 Zn pz 33 -0.007099 2 Zn d -2 34 -0.007099 2 Zn d -1 35 -0.007099 2 Zn d 0 @@ -8400,8 +8289,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 0.02 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 - 2 Zn 30 0.98 0.00 0.00 0.00 0.90 0.08 0.00 0.00 -0.04 0.04 + 1 Zn 30 0.02 0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.00 + 2 Zn 30 0.98 0.00 0.00 0.00 0.90 0.08 -0.00 -0.00 -0.04 0.04 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -8410,22 +8299,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 1 0 0 0.000000 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 1 0 0 1 -5.479840 0.005220 -5.485061 0.000000 2 2 0 0 -19.214452 -10.883796 -8.330656 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -19.214452 -10.883796 -8.330656 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 2 0 0 2 13.119784 -975.044537 -940.210407 1928.374728 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.4s wall: 0.4s + Task times cpu: 1.2s wall: 1.2s NWChem Input Module @@ -8447,8 +8336,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo + input vectors = ./znb.mo + output vectors = ./znb.mo use symmetry = F symmetry adapt = F @@ -8457,12 +8346,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 6.6s + Forming initial guess at 10.1s Loading old vectors from job with title : @@ -8470,7 +8358,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Zn -> Zn(+) ET - Starting SCF solution at 6.6s + Starting SCF solution at 10.1s @@ -8486,35 +8374,32 @@ Zn -> Zn(+) ET #quartets = 6.972D+03 #integrals = 2.848D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8444966083 2.16D-02 9.82D-03 6.0 - 2 -3554.8446268875 1.45D-03 8.18D-04 6.0 - 3 -3554.8446279962 7.92D-06 3.18D-06 6.1 + 1 -3554.8444966064 2.16D-02 9.82D-03 10.3 + 2 -3554.8446268859 1.45D-03 8.18D-04 10.6 + 3 -3554.8446279946 7.92D-06 3.18D-06 11.0 Final UHF results ------------------ - Total SCF energy = -3554.844627996159 - One electron energy = -5113.965126626263 - Two electron energy = 1479.743911280150 + Total SCF energy = -3554.844627994619 + One electron energy = -5113.965126606063 + Two electron energy = 1479.743911261489 Nuclear repulsion energy = 79.376587349955 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7509 - Time for solution = 0.3s + Time for solution = 1.0s Final alpha eigenvalues @@ -8611,91 +8496,93 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.112391D+00 - MO Center= 1.4D-15, -1.3D-15, 3.0D+00, r^2= 2.7D-01 + MO Center= 4.2D-15, -2.3D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844186 1 Zn d -2 17 0.309481 1 Zn d -2 + 16 0.701133 1 Zn d 2 12 0.470421 1 Zn d -2 + 21 0.257037 1 Zn d 2 17 0.172458 1 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.112391D+00 - MO Center= 1.4D-15, 1.1D-15, 3.0D+00, r^2= 2.7D-01 + MO Center= 4.9D-15, -7.4D-16, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844186 1 Zn d 2 21 0.309481 1 Zn d 2 + 12 0.701133 1 Zn d -2 16 -0.470421 1 Zn d 2 + 17 0.257037 1 Zn d -2 21 -0.172458 1 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.112387D+00 - MO Center= 1.1D-16, 3.4D-16, 3.0D+00, r^2= 2.7D-01 + MO Center= 5.6D-15, -1.5D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.670646 1 Zn d -1 15 -0.512951 1 Zn d 1 - 18 0.245860 1 Zn d -1 20 -0.188049 1 Zn d 1 + 15 0.821924 1 Zn d 1 20 0.301318 1 Zn d 1 + 13 0.193199 1 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.112387D+00 - MO Center= 7.7D-15, -4.4D-15, 3.0D+00, r^2= 2.7D-01 + MO Center= 1.7D-15, 7.6D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.670646 1 Zn d 1 13 0.512951 1 Zn d -1 - 20 0.245860 1 Zn d 1 18 0.188049 1 Zn d -1 + 13 0.821924 1 Zn d -1 18 0.301318 1 Zn d -1 + 15 -0.193199 1 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.112385D+00 - MO Center= -2.4D-15, 8.9D-15, 3.0D+00, r^2= 2.7D-01 + MO Center= 3.2D-15, 4.0D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844324 1 Zn d 0 19 0.309530 1 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.594179D-01 - MO Center= -1.7D-15, -1.5D-14, -3.0D+00, r^2= 2.7D-01 + MO Center= -4.9D-17, -2.1D-16, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844525 2 Zn d 0 40 0.309217 2 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.593611D-01 - MO Center= 1.5D-14, -1.7D-14, -3.0D+00, r^2= 2.7D-01 + MO Center= -7.4D-16, 1.9D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.778653 2 Zn d -1 36 -0.327107 2 Zn d 1 - 39 0.285022 2 Zn d -1 + 36 0.716397 2 Zn d 1 34 -0.447297 2 Zn d -1 + 41 0.262233 2 Zn d 1 39 -0.163731 2 Zn d -1 Vector 26 Occ=1.000000D+00 E=-8.593611D-01 - MO Center= -6.4D-15, -3.5D-15, -3.0D+00, r^2= 2.7D-01 + MO Center= 7.1D-16, 7.4D-16, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.778653 2 Zn d 1 34 0.327107 2 Zn d -1 - 41 0.285022 2 Zn d 1 + 34 0.716397 2 Zn d -1 36 0.447297 2 Zn d 1 + 39 0.262233 2 Zn d -1 41 0.163731 2 Zn d 1 Vector 27 Occ=1.000000D+00 E=-8.591909D-01 - MO Center= 2.5D-15, 5.5D-15, -3.0D+00, r^2= 2.7D-01 + MO Center= 1.0D-15, -1.4D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844520 2 Zn d -2 38 0.308921 2 Zn d -2 + 37 0.840568 2 Zn d 2 42 0.307476 2 Zn d 2 Vector 28 Occ=1.000000D+00 E=-8.591909D-01 - MO Center= -9.6D-15, 3.1D-14, -3.0D+00, r^2= 2.7D-01 + MO Center= -9.9D-16, -9.0D-16, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844520 2 Zn d 2 42 0.308921 2 Zn d 2 + 33 0.840568 2 Zn d -2 38 0.307476 2 Zn d -2 Vector 29 Occ=1.000000D+00 E=-6.020086D-01 - MO Center= 1.2D-15, -3.3D-17, 3.0D+00, r^2= 2.2D+00 + MO Center= 1.5D-15, 2.9D-15, 3.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.991023 1 Zn s 3 -0.440141 1 Zn s Vector 30 Occ=1.000000D+00 E=-3.792801D-01 - MO Center= 2.8D-16, -4.0D-16, -3.0D+00, r^2= 2.8D+00 + MO Center= 2.4D-16, 1.1D-16, -3.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.716805 2 Zn s 26 0.388945 2 Zn s 24 -0.385149 2 Zn s Vector 31 Occ=0.000000D+00 E=-3.523881D-02 - MO Center= 2.3D-14, 1.8D-15, 2.9D+00, r^2= 8.6D+00 + MO Center= 3.4D-14, 4.7D-14, 2.9D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.802829 1 Zn s 4 -1.656923 1 Zn s - 3 0.313976 1 Zn s 25 -0.183775 2 Zn s + 5 -1.802829 1 Zn s 4 1.656923 1 Zn s + 3 -0.313976 1 Zn s 25 0.183775 2 Zn s Vector 32 Occ=0.000000D+00 E= 9.479566D-02 - MO Center= -7.3D-16, -1.4D-16, -2.9D+00, r^2= 8.9D+00 + MO Center= 4.3D-15, 7.5D-15, -2.9D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.808448 2 Zn s 26 -1.798175 2 Zn s @@ -8703,137 +8590,139 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 -0.299659 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.314227D+00 - MO Center= 2.9D-16, 8.5D-17, 3.0D+00, r^2= 8.8D-01 + MO Center= -1.6D-15, 6.3D-16, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.029008 1 Zn d -2 12 -0.664673 1 Zn d -2 + 17 1.028959 1 Zn d -2 12 -0.664640 1 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.314227D+00 - MO Center= -8.1D-18, -3.4D-16, 3.0D+00, r^2= 8.8D-01 + MO Center= 1.3D-16, 4.2D-16, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.029008 1 Zn d 2 16 -0.664673 1 Zn d 2 + 21 1.028959 1 Zn d 2 16 -0.664640 1 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.314236D+00 - MO Center= -1.8D-16, 6.7D-16, 3.0D+00, r^2= 8.8D-01 + MO Center= -2.8D-15, -4.1D-16, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.993617 1 Zn d -1 13 -0.641811 1 Zn d -1 - 20 0.267573 1 Zn d 1 15 -0.172834 1 Zn d 1 + 20 1.017753 1 Zn d 1 15 -0.657402 1 Zn d 1 + 18 -0.151814 1 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.314236D+00 - MO Center= -8.3D-15, -2.2D-15, 3.0D+00, r^2= 8.8D-01 + MO Center= 1.3D-15, -9.0D-15, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.993617 1 Zn d 1 15 -0.641811 1 Zn d 1 - 18 -0.267573 1 Zn d -1 13 0.172834 1 Zn d -1 + 18 1.017753 1 Zn d -1 13 -0.657402 1 Zn d -1 + 20 0.151814 1 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.314288D+00 - MO Center= 4.6D-15, 2.9D-16, 3.0D+00, r^2= 8.8D-01 + MO Center= -6.3D-15, -3.1D-15, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029022 1 Zn d 0 14 -0.664669 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.561590D+00 - MO Center= -1.7D-17, -4.5D-16, -3.0D+00, r^2= 8.8D-01 + MO Center= 3.1D-17, -1.4D-17, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029118 2 Zn d 0 35 -0.664415 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.561846D+00 - MO Center= 4.5D-17, 3.2D-16, -3.0D+00, r^2= 8.8D-01 + MO Center= -2.1D-19, -6.6D-17, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.019107 2 Zn d -1 34 -0.657894 2 Zn d -1 + 39 1.029096 2 Zn d -1 34 -0.664343 2 Zn d -1 Vector 40 Occ=0.000000D+00 E= 1.561846D+00 - MO Center= -7.5D-17, 9.4D-18, -3.0D+00, r^2= 8.8D-01 + MO Center= 1.5D-17, 4.5D-19, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.019107 2 Zn d 1 36 -0.657894 2 Zn d 1 + 41 1.029096 2 Zn d 1 36 -0.664343 2 Zn d 1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.109786D+00 - MO Center= 4.8D-15, 3.1D-14, 3.0D+00, r^2= 2.7D-01 + MO Center= 9.7D-16, -2.7D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.848673 1 Zn d -2 17 0.300810 1 Zn d -2 + 16 0.836683 1 Zn d 2 21 0.296560 1 Zn d 2 Vector 20 Occ=1.000000D+00 E=-1.109786D+00 - MO Center= -1.5D-15, -1.3D-15, 3.0D+00, r^2= 2.7D-01 + MO Center= 2.7D-16, -3.3D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.848673 1 Zn d 2 21 0.300810 1 Zn d 2 + 12 0.836683 1 Zn d -2 17 0.296560 1 Zn d -2 Vector 21 Occ=1.000000D+00 E=-1.109784D+00 - MO Center= -4.0D-15, -2.9D-14, 3.0D+00, r^2= 2.7D-01 + MO Center= 2.5D-16, -3.4D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.841126 1 Zn d 1 20 0.298133 1 Zn d 1 + 13 0.848969 1 Zn d -1 18 0.300913 1 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.109784D+00 - MO Center= 1.0D-14, -5.5D-14, 3.0D+00, r^2= 2.7D-01 + MO Center= -8.5D-15, -4.2D-16, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.841126 1 Zn d -1 18 0.298133 1 Zn d -1 + 15 0.848969 1 Zn d 1 20 0.300913 1 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.109783D+00 - MO Center= -5.5D-15, 6.5D-14, 3.0D+00, r^2= 2.7D-01 + MO Center= -4.5D-15, -2.2D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.849691 1 Zn d 0 19 0.301168 1 Zn d 0 Vector 24 Occ=1.000000D+00 E=-8.593590D-01 - MO Center= 2.9D-14, -1.4D-14, -3.0D+00, r^2= 2.7D-01 + MO Center= -3.6D-17, -1.7D-16, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844647 2 Zn d 0 40 0.309027 2 Zn d 0 Vector 25 Occ=1.000000D+00 E=-8.593016D-01 - MO Center= -7.5D-15, 1.9D-14, -3.0D+00, r^2= 2.7D-01 + MO Center= 2.2D-15, 1.7D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.829722 2 Zn d -1 39 0.303485 2 Zn d -1 - 36 0.158329 2 Zn d 1 + 34 0.784526 2 Zn d -1 36 0.313089 2 Zn d 1 + 39 0.286954 2 Zn d -1 Vector 26 Occ=1.000000D+00 E=-8.593016D-01 - MO Center= -2.6D-14, -4.5D-15, -3.0D+00, r^2= 2.7D-01 + MO Center= -2.4D-16, 1.8D-16, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.829722 2 Zn d 1 41 0.303485 2 Zn d 1 - 34 -0.158329 2 Zn d -1 + 36 0.784526 2 Zn d 1 34 -0.313089 2 Zn d -1 + 41 0.286954 2 Zn d 1 Vector 27 Occ=1.000000D+00 E=-8.591295D-01 - MO Center= 4.0D-15, -1.0D-15, -3.0D+00, r^2= 2.7D-01 + MO Center= -1.0D-15, -2.2D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844333 2 Zn d -2 38 0.308619 2 Zn d -2 + 37 0.829538 2 Zn d 2 42 0.303212 2 Zn d 2 + 33 -0.159868 2 Zn d -2 Vector 28 Occ=1.000000D+00 E=-8.591295D-01 - MO Center= 7.8D-16, 7.1D-16, -3.0D+00, r^2= 2.7D-01 + MO Center= -8.7D-16, 6.2D-16, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844333 2 Zn d 2 42 0.308619 2 Zn d 2 + 33 0.829538 2 Zn d -2 38 0.303212 2 Zn d -2 + 37 0.159868 2 Zn d 2 Vector 29 Occ=1.000000D+00 E=-3.751513D-01 - MO Center= 4.1D-17, 6.5D-17, -2.9D+00, r^2= 3.4D+00 + MO Center= -4.4D-16, -1.2D-15, -2.9D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.698879 2 Zn s 26 0.396581 2 Zn s 24 -0.379295 2 Zn s Vector 30 Occ=0.000000D+00 E=-2.681580D-01 - MO Center= -2.9D-14, 1.3D-14, 2.9D+00, r^2= 3.6D+00 + MO Center= 4.4D-15, -4.1D-14, 2.9D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.627221 1 Zn s 5 0.469595 1 Zn s 3 -0.365050 1 Zn s - Vector 31 Occ=0.000000D+00 E=-4.512216D-03 - MO Center= -5.0D-14, -3.0D-15, 2.8D+00, r^2= 8.0D+00 + Vector 31 Occ=0.000000D+00 E=-4.512215D-03 + MO Center= -1.3D-14, -2.5D-14, 2.8D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.809819 1 Zn s 5 -1.728588 1 Zn s @@ -8841,7 +8730,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.179873 2 Zn s Vector 32 Occ=0.000000D+00 E= 9.649983D-02 - MO Center= -1.5D-15, 5.7D-15, -2.8D+00, r^2= 9.3D+00 + MO Center= 1.1D-14, -7.1D-15, -2.8D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.805084 2 Zn s 26 -1.790037 2 Zn s @@ -8849,54 +8738,52 @@ File balance: exchanges= 0 moved= 0 time= 0.0 24 -0.379853 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.342987D+00 - MO Center= 1.4D-15, -1.6D-15, 3.0D+00, r^2= 8.8D-01 + MO Center= -5.8D-16, 1.0D-15, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.031486 1 Zn d -2 12 -0.657799 1 Zn d -2 + 17 1.031397 1 Zn d -2 12 -0.657741 1 Zn d -2 Vector 34 Occ=0.000000D+00 E= 1.342987D+00 - MO Center= 3.6D-16, -4.5D-16, 3.0D+00, r^2= 8.8D-01 + MO Center= -5.4D-17, -5.0D-17, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.031486 1 Zn d 2 16 -0.657799 1 Zn d 2 + 21 1.031397 1 Zn d 2 16 -0.657741 1 Zn d 2 Vector 35 Occ=0.000000D+00 E= 1.342989D+00 - MO Center= -1.3D-15, 1.0D-14, 3.0D+00, r^2= 8.8D-01 + MO Center= 4.2D-16, 4.2D-15, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.023665 1 Zn d -1 13 -0.652809 1 Zn d -1 + 18 1.026297 1 Zn d -1 13 -0.654487 1 Zn d -1 Vector 36 Occ=0.000000D+00 E= 1.342989D+00 - MO Center= -8.2D-15, -3.2D-16, 3.0D+00, r^2= 8.8D-01 + MO Center= 1.0D-14, -1.0D-15, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.023665 1 Zn d 1 15 -0.652809 1 Zn d 1 + 20 1.026297 1 Zn d 1 15 -0.654487 1 Zn d 1 Vector 37 Occ=0.000000D+00 E= 1.343034D+00 - MO Center= 1.8D-15, -2.0D-14, 3.0D+00, r^2= 8.8D-01 + MO Center= 6.8D-15, 3.1D-15, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.031501 1 Zn d 0 14 -0.657796 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.562215D+00 - MO Center= 2.0D-16, -7.4D-16, -3.0D+00, r^2= 8.8D-01 + MO Center= 1.6D-16, 2.8D-17, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029175 2 Zn d 0 35 -0.664259 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.562474D+00 - MO Center= -4.8D-17, 1.3D-16, -3.0D+00, r^2= 8.8D-01 + MO Center= -1.2D-18, -1.7D-17, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.968759 2 Zn d -1 34 -0.625210 2 Zn d -1 - 41 0.347460 2 Zn d 1 36 -0.224241 2 Zn d 1 + 39 1.028954 2 Zn d -1 34 -0.664059 2 Zn d -1 Vector 40 Occ=0.000000D+00 E= 1.562474D+00 - MO Center= -9.4D-17, -3.6D-17, -3.0D+00, r^2= 8.8D-01 + MO Center= 3.7D-17, -1.4D-18, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.968759 2 Zn d 1 36 -0.625210 2 Zn d 1 - 39 -0.347460 2 Zn d -1 34 0.224241 2 Zn d -1 + 41 1.028954 2 Zn d 1 36 -0.664059 2 Zn d 1 center of mass @@ -9080,10 +8967,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.079325 1 Zn s 6 0.000000 1 Zn px 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz + 8 -0.000000 1 Zn pz 9 0.000000 1 Zn px 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz + 11 -0.000000 1 Zn pz 12 -0.007099 1 Zn d -2 13 -0.007099 1 Zn d -1 14 -0.007099 1 Zn d 0 @@ -9101,10 +8988,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.006375 2 Zn s 27 0.000000 2 Zn px 28 0.000000 2 Zn py - 29 0.000000 2 Zn pz + 29 -0.000000 2 Zn pz 30 0.000000 2 Zn px 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz + 32 -0.000000 2 Zn pz 33 -0.000162 2 Zn d -2 34 -0.000162 2 Zn d -1 35 -0.000162 2 Zn d 0 @@ -9118,8 +9005,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 0.98 0.00 0.00 0.00 0.90 0.08 0.00 0.00 -0.04 0.04 - 2 Zn 30 0.02 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 + 1 Zn 30 0.98 0.00 0.00 0.00 0.90 0.08 -0.00 -0.00 -0.04 0.04 + 2 Zn 30 0.02 0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.00 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -9129,21 +9016,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 1 0 0 1 5.479840 -0.005220 5.485061 0.000000 2 2 0 0 -19.214452 -10.883796 -8.330656 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -19.214452 -10.883796 -8.330656 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 2 0 0 2 13.119784 -975.044537 -940.210407 1928.374728 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.4s wall: 0.4s + Task times cpu: 1.1s wall: 1.1s NWChem Input Module @@ -9156,28 +9043,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO vectors for reactants: zna.mo MO vectors for products : znb.mo - Electronic energy of reactants H(RR) -3634.2212153461 - Electronic energy of products H(PP) -3634.2212153461 + Electronic energy of reactants H(RR) -3634.2212153446 + Electronic energy of products H(PP) -3634.2212153446 Reactants/Products overlap S(RP) : 2.42D-01 Reactants/Products interaction energy: ------------------------------------- - One-electron contribution H1(RP) -1237.6437316576 + One-electron contribution H1(RP) -1237.6439298677 Beginning calculation of 2e contribution Two-electron integral screening (tol2e) : 2.42D-08 - Two-electron contribution H2(RP) 358.0264900169 - Total interaction energy H(RP) -879.6172416407 + Two-electron contribution H2(RP) 358.0265473727 + Total interaction energy H(RP) -879.6173824950 - Electron Transfer Coupling Energy |V(RP)| 0.0022821218 + Electron Transfer Coupling Energy |V(RP)| 0.0022821219 500.868 cm-1 0.062100 eV 1.432 kcal/mol - Task times cpu: 0.5s wall: 0.5s + Task times cpu: 0.4s wall: 0.4s NWChem Input Module @@ -9199,8 +9086,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo + input vectors = ./zna.mo + output vectors = ./zna.mo use symmetry = F symmetry adapt = F @@ -9209,12 +9096,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 7.5s + Forming initial guess at 11.5s Loading old vectors from job with title : @@ -9222,7 +9108,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Zn -> Zn(+) ET - Starting SCF solution at 7.5s + Starting SCF solution at 11.5s @@ -9238,36 +9124,33 @@ Zn -> Zn(+) ET #quartets = 7.447D+03 #integrals = 3.080D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8454717439 2.27D-02 1.33D-02 6.8 - 2 -3554.8464129204 8.74D-03 4.10D-03 6.8 - 3 -3554.8464990697 7.60D-04 3.90D-04 6.9 - 4 -3554.8465032013 7.85D-05 4.16D-05 6.9 + 1 -3554.8454717424 2.27D-02 1.33D-02 11.8 + 2 -3554.8464129212 8.74D-03 4.10D-03 12.1 + 3 -3554.8464990685 7.60D-04 3.90D-04 12.6 + 4 -3554.8465031997 7.85D-05 4.16D-05 13.0 Final UHF results ------------------ - Total SCF energy = -3554.846503201337 - One electron energy = -5145.157652337466 - Two electron energy = 1495.059244316184 + Total SCF energy = -3554.846503199672 + One electron energy = -5145.157652340889 + Two electron energy = 1495.059244321272 Nuclear repulsion energy = 95.251904819946 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7599 - Time for solution = 0.4s + Time for solution = 1.5s Final alpha eigenvalues @@ -9364,221 +9247,219 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.073875D+00 - MO Center= 2.5D-13, 1.1D-14, -2.5D+00, r^2= 2.7D-01 + MO Center= -4.4D-14, -4.0D-14, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.828799 2 Zn d -2 38 0.303832 2 Zn d -2 - 37 0.161192 2 Zn d 2 + 37 0.844328 2 Zn d 2 42 0.309525 2 Zn d 2 Vector 20 Occ=1.000000D+00 E=-1.073875D+00 - MO Center= 2.5D-13, 5.3D-14, -2.5D+00, r^2= 2.7D-01 + MO Center= 2.7D-15, -3.5D-14, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.828799 2 Zn d 2 42 0.303832 2 Zn d 2 - 33 -0.161192 2 Zn d -2 + 33 0.844328 2 Zn d -2 38 0.309525 2 Zn d -2 Vector 21 Occ=1.000000D+00 E=-1.073871D+00 - MO Center= -2.4D-13, -3.4D-14, -2.5D+00, r^2= 2.7D-01 + MO Center= 1.7D-14, 6.1D-14, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.694019 2 Zn d 1 34 -0.480833 2 Zn d -1 - 41 0.254449 2 Zn d 1 39 -0.176289 2 Zn d -1 + 34 0.661811 2 Zn d -1 36 0.524279 2 Zn d 1 + 39 0.242641 2 Zn d -1 41 0.192218 2 Zn d 1 Vector 22 Occ=1.000000D+00 E=-1.073871D+00 - MO Center= -2.9D-13, -2.8D-15, -2.5D+00, r^2= 2.7D-01 + MO Center= 2.5D-14, 1.5D-14, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.694019 2 Zn d -1 36 0.480833 2 Zn d 1 - 39 0.254449 2 Zn d -1 41 0.176289 2 Zn d 1 + 36 0.661811 2 Zn d 1 34 -0.524279 2 Zn d -1 + 41 0.242641 2 Zn d 1 39 -0.192218 2 Zn d -1 Vector 23 Occ=1.000000D+00 E=-1.073863D+00 - MO Center= 6.0D-16, 1.2D-16, -2.5D+00, r^2= 2.7D-01 + MO Center= 6.1D-16, 2.2D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844296 2 Zn d 0 40 0.309558 2 Zn d 0 - Vector 24 Occ=1.000000D+00 E=-9.169222D-01 - MO Center= -1.1D-14, -9.5D-15, 2.5D+00, r^2= 2.7D-01 + Vector 24 Occ=1.000000D+00 E=-9.169223D-01 + MO Center= 3.1D-17, 2.4D-16, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844355 1 Zn d 0 19 0.309455 1 Zn d 0 - Vector 25 Occ=1.000000D+00 E=-9.168699D-01 - MO Center= 6.2D-15, -4.8D-15, 2.5D+00, r^2= 2.7D-01 + Vector 25 Occ=1.000000D+00 E=-9.168700D-01 + MO Center= 4.6D-16, -1.1D-16, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.711448 1 Zn d 1 13 0.454864 1 Zn d -1 - 20 0.260651 1 Zn d 1 18 0.166647 1 Zn d -1 + 15 0.830836 1 Zn d 1 20 0.304390 1 Zn d 1 + 13 -0.150903 1 Zn d -1 - Vector 26 Occ=1.000000D+00 E=-9.168699D-01 - MO Center= 9.1D-15, 4.3D-16, 2.5D+00, r^2= 2.7D-01 + Vector 26 Occ=1.000000D+00 E=-9.168700D-01 + MO Center= -1.8D-15, -5.7D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.711448 1 Zn d -1 15 -0.454864 1 Zn d 1 - 18 0.260651 1 Zn d -1 20 -0.166647 1 Zn d 1 + 13 0.830836 1 Zn d -1 18 0.304390 1 Zn d -1 + 15 0.150903 1 Zn d 1 - Vector 27 Occ=1.000000D+00 E=-9.166845D-01 - MO Center= 1.9D-15, 5.8D-15, 2.5D+00, r^2= 2.7D-01 + Vector 27 Occ=1.000000D+00 E=-9.166846D-01 + MO Center= -5.9D-16, 5.4D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.841954 1 Zn d -2 17 0.308198 1 Zn d -2 + 16 0.828951 1 Zn d 2 21 0.303438 1 Zn d 2 + 12 0.161667 1 Zn d -2 - Vector 28 Occ=1.000000D+00 E=-9.166845D-01 - MO Center= -6.4D-15, 7.6D-15, 2.5D+00, r^2= 2.7D-01 + Vector 28 Occ=1.000000D+00 E=-9.166846D-01 + MO Center= 1.9D-15, 1.0D-16, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.841954 1 Zn d 2 21 0.308198 1 Zn d 2 + 12 0.828951 1 Zn d -2 17 0.303438 1 Zn d -2 + 16 -0.161667 1 Zn d 2 - Vector 29 Occ=1.000000D+00 E=-5.686298D-01 - MO Center= -7.1D-17, -8.4D-16, -2.5D+00, r^2= 2.2D+00 + Vector 29 Occ=1.000000D+00 E=-5.686297D-01 + MO Center= -1.5D-17, 2.7D-15, -2.5D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.960338 2 Zn s 24 -0.434100 2 Zn s - Vector 30 Occ=1.000000D+00 E=-4.316383D-01 - MO Center= 3.2D-16, -8.4D-16, 2.5D+00, r^2= 2.7D+00 + Vector 30 Occ=1.000000D+00 E=-4.316384D-01 + MO Center= -2.9D-15, -9.9D-16, 2.5D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.787319 1 Zn s 3 -0.399738 1 Zn s 5 0.317927 1 Zn s - Vector 31 Occ=0.000000D+00 E=-1.684356D-02 - MO Center= -7.8D-15, -9.4D-15, -2.4D+00, r^2= 8.7D+00 + Vector 31 Occ=0.000000D+00 E=-1.684353D-02 + MO Center= -3.1D-15, 5.1D-14, -2.4D+00, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.787616 2 Zn s 25 -1.666402 2 Zn s - 24 0.320559 2 Zn s 4 -0.284406 1 Zn s + 26 -1.787616 2 Zn s 25 1.666402 2 Zn s + 24 -0.320559 2 Zn s 4 0.284406 1 Zn s - Vector 32 Occ=0.000000D+00 E= 6.230928D-02 - MO Center= 2.0D-15, 1.3D-15, 2.4D+00, r^2= 9.9D+00 + Vector 32 Occ=0.000000D+00 E= 6.230924D-02 + MO Center= 6.3D-15, -1.9D-15, 2.4D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.848341 1 Zn s 4 -1.781412 1 Zn s - 26 -0.568521 2 Zn s 25 0.413417 2 Zn s - 3 0.360094 1 Zn s + 5 -1.848341 1 Zn s 4 1.781411 1 Zn s + 26 0.568522 2 Zn s 25 -0.413417 2 Zn s + 3 -0.360094 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.351700D+00 - MO Center= 2.3D-14, 1.8D-15, -2.5D+00, r^2= 8.8D-01 + MO Center= 6.2D-15, -4.8D-15, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.026015 2 Zn d 1 36 -0.662760 2 Zn d 1 + 41 0.817533 2 Zn d 1 39 0.624897 2 Zn d -1 + 36 -0.528089 2 Zn d 1 34 -0.403655 2 Zn d -1 Vector 34 Occ=0.000000D+00 E= 1.351700D+00 - MO Center= 2.3D-15, -2.9D-14, -2.5D+00, r^2= 8.8D-01 + MO Center= -1.7D-14, -2.3D-14, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.026015 2 Zn d -1 34 -0.662760 2 Zn d -1 + 39 0.817533 2 Zn d -1 41 -0.624897 2 Zn d 1 + 34 -0.528089 2 Zn d -1 36 0.403655 2 Zn d 1 Vector 35 Occ=0.000000D+00 E= 1.351772D+00 - MO Center= -7.8D-16, 9.2D-16, -2.5D+00, r^2= 8.8D-01 + MO Center= 1.7D-16, -4.0D-16, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.029015 2 Zn d -2 33 -0.664671 2 Zn d -2 + 42 1.028977 2 Zn d 2 37 -0.664646 2 Zn d 2 Vector 36 Occ=0.000000D+00 E= 1.351772D+00 - MO Center= -2.5D-16, -5.0D-16, -2.5D+00, r^2= 8.8D-01 + MO Center= 1.9D-16, -2.8D-16, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.029015 2 Zn d 2 37 -0.664671 2 Zn d 2 + 38 1.028977 2 Zn d -2 33 -0.664646 2 Zn d -2 Vector 37 Occ=0.000000D+00 E= 1.352040D+00 - MO Center= -5.9D-15, -1.3D-14, -2.5D+00, r^2= 8.9D-01 + MO Center= 5.0D-15, 1.9D-14, -2.5D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029099 2 Zn d 0 35 -0.664669 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.504826D+00 - MO Center= 8.1D-15, -5.8D-16, 2.5D+00, r^2= 8.8D-01 + MO Center= -2.4D-16, -2.2D-16, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029133 1 Zn d 0 14 -0.664599 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.504867D+00 - MO Center= -1.4D-15, -2.4D-15, 2.5D+00, r^2= 8.8D-01 + MO Center= 3.8D-17, 5.4D-16, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.878945 1 Zn d -1 13 -0.567602 1 Zn d -1 - 20 -0.535185 1 Zn d 1 15 0.345610 1 Zn d 1 + 18 1.026362 1 Zn d -1 13 -0.662800 1 Zn d -1 Vector 40 Occ=0.000000D+00 E= 1.504867D+00 - MO Center= -6.1D-15, 3.7D-15, 2.5D+00, r^2= 8.8D-01 + MO Center= 3.0D-16, -2.2D-17, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.878945 1 Zn d 1 15 -0.567602 1 Zn d 1 - 18 0.535185 1 Zn d -1 13 -0.345610 1 Zn d -1 + 20 1.026362 1 Zn d 1 15 -0.662800 1 Zn d 1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.071602D+00 - MO Center= 3.2D-14, -1.7D-15, -2.5D+00, r^2= 2.7D-01 + MO Center= 1.3D-14, -3.5D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.848978 2 Zn d 0 40 0.302270 2 Zn d 0 Vector 20 Occ=1.000000D+00 E=-1.071601D+00 - MO Center= -6.9D-14, 7.9D-14, -2.5D+00, r^2= 2.7D-01 + MO Center= 1.3D-14, -2.3D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.846414 2 Zn d 1 41 0.301345 2 Zn d 1 + 34 0.848099 2 Zn d -1 39 0.301945 2 Zn d -1 Vector 21 Occ=1.000000D+00 E=-1.071601D+00 - MO Center= -4.4D-13, 1.1D-14, -2.5D+00, r^2= 2.7D-01 + MO Center= 3.6D-14, -6.8D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.846414 2 Zn d -1 39 0.301345 2 Zn d -1 + 36 0.848099 2 Zn d 1 41 0.301945 2 Zn d 1 Vector 22 Occ=1.000000D+00 E=-1.071585D+00 - MO Center= 4.2D-13, 4.7D-14, -2.5D+00, r^2= 2.7D-01 + MO Center= -1.4D-14, -5.5D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.823062 2 Zn d -2 38 0.293007 2 Zn d -2 - 37 -0.208282 2 Zn d 2 + 37 0.689248 2 Zn d 2 33 0.495731 2 Zn d -2 + 42 0.245370 2 Zn d 2 38 0.176478 2 Zn d -2 Vector 23 Occ=1.000000D+00 E=-1.071585D+00 - MO Center= 7.3D-14, -1.4D-13, -2.5D+00, r^2= 2.7D-01 + MO Center= -1.9D-14, 6.7D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.823062 2 Zn d 2 42 0.293007 2 Zn d 2 - 33 0.208282 2 Zn d -2 + 33 0.689248 2 Zn d -2 37 -0.495731 2 Zn d 2 + 38 0.245370 2 Zn d -2 42 -0.176478 2 Zn d 2 - Vector 24 Occ=1.000000D+00 E=-9.163250D-01 - MO Center= -3.0D-16, 2.8D-14, 2.5D+00, r^2= 2.7D-01 + Vector 24 Occ=1.000000D+00 E=-9.163251D-01 + MO Center= 3.1D-17, 2.6D-16, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.845594 1 Zn d 0 19 0.307534 1 Zn d 0 - Vector 25 Occ=1.000000D+00 E=-9.162658D-01 - MO Center= -7.2D-15, -6.5D-16, 2.5D+00, r^2= 2.7D-01 + Vector 25 Occ=1.000000D+00 E=-9.162659D-01 + MO Center= -4.5D-16, -2.6D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.796736 1 Zn d 1 20 0.289659 1 Zn d 1 - 13 -0.283487 1 Zn d -1 + 13 0.835643 1 Zn d -1 18 0.303804 1 Zn d -1 - Vector 26 Occ=1.000000D+00 E=-9.162658D-01 - MO Center= 9.6D-15, -1.5D-14, 2.5D+00, r^2= 2.7D-01 + Vector 26 Occ=1.000000D+00 E=-9.162659D-01 + MO Center= 1.8D-16, -1.1D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.796736 1 Zn d -1 18 0.289659 1 Zn d -1 - 15 0.283487 1 Zn d 1 + 15 0.835643 1 Zn d 1 20 0.303804 1 Zn d 1 - Vector 27 Occ=1.000000D+00 E=-9.160609D-01 - MO Center= 6.5D-16, -4.2D-15, 2.5D+00, r^2= 2.7D-01 + Vector 27 Occ=1.000000D+00 E=-9.160610D-01 + MO Center= 6.0D-16, 1.2D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.827031 1 Zn d -2 17 0.300419 1 Zn d -2 - 16 0.177209 1 Zn d 2 + 12 0.818846 1 Zn d -2 17 0.297446 1 Zn d -2 + 16 -0.211837 1 Zn d 2 - Vector 28 Occ=1.000000D+00 E=-9.160609D-01 - MO Center= -4.2D-15, -6.2D-15, 2.5D+00, r^2= 2.7D-01 + Vector 28 Occ=1.000000D+00 E=-9.160610D-01 + MO Center= -4.9D-16, 2.1D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.827031 1 Zn d 2 21 0.300419 1 Zn d 2 - 12 -0.177209 1 Zn d -2 + 16 0.818846 1 Zn d 2 21 0.297446 1 Zn d 2 + 12 0.211837 1 Zn d -2 Vector 29 Occ=1.000000D+00 E=-3.905060D-01 - MO Center= 2.4D-15, 2.9D-15, 1.6D+00, r^2= 6.4D+00 + MO Center= -1.7D-15, -4.3D-15, 1.6D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.609865 1 Zn s 5 0.377097 1 Zn s @@ -9586,78 +9467,76 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.204459 2 Zn s Vector 30 Occ=0.000000D+00 E=-2.670299D-01 - MO Center= -1.5D-14, 2.1D-14, -1.6D+00, r^2= 6.9D+00 + MO Center= 1.9D-15, -6.5D-14, -1.6D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.580863 2 Zn s 26 0.435060 2 Zn s + 25 0.580863 2 Zn s 26 0.435059 2 Zn s 24 -0.336975 2 Zn s 4 -0.302145 1 Zn s - 5 -0.198023 1 Zn s 3 0.167204 1 Zn s + 5 -0.198024 1 Zn s 3 0.167204 1 Zn s - Vector 31 Occ=0.000000D+00 E= 1.169983D-02 - MO Center= 2.3D-14, 3.4D-15, -2.3D+00, r^2= 8.1D+00 + Vector 31 Occ=0.000000D+00 E= 1.169986D-02 + MO Center= 2.1D-14, -7.1D-14, -2.3D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.797649 2 Zn s 26 -1.707874 2 Zn s - 24 -0.393070 2 Zn s 4 0.357181 1 Zn s + 25 1.797648 2 Zn s 26 -1.707874 2 Zn s + 24 -0.393070 2 Zn s 4 0.357182 1 Zn s 5 -0.206211 1 Zn s - Vector 32 Occ=0.000000D+00 E= 7.227834D-02 - MO Center= 5.0D-15, -4.6D-15, 2.3D+00, r^2= 1.0D+01 + Vector 32 Occ=0.000000D+00 E= 7.227831D-02 + MO Center= 6.6D-16, -3.5D-15, 2.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.820350 1 Zn s 4 -1.812108 1 Zn s - 26 -0.624372 2 Zn s 25 0.501201 2 Zn s - 3 0.379454 1 Zn s + 4 1.812108 1 Zn s 5 -1.820350 1 Zn s + 26 0.624373 2 Zn s 25 -0.501201 2 Zn s + 3 -0.379454 1 Zn s Vector 33 Occ=0.000000D+00 E= 1.376602D+00 - MO Center= -7.6D-17, -3.0D-15, -2.5D+00, r^2= 8.8D-01 + MO Center= -7.1D-16, 9.7D-15, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.029591 2 Zn d -1 34 -0.657692 2 Zn d -1 + 39 1.028464 2 Zn d -1 34 -0.656972 2 Zn d -1 Vector 34 Occ=0.000000D+00 E= 1.376602D+00 - MO Center= -2.0D-15, -1.0D-16, -2.5D+00, r^2= 8.8D-01 + MO Center= -2.0D-14, -1.4D-15, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.029591 2 Zn d 1 36 -0.657692 2 Zn d 1 + 41 1.028464 2 Zn d 1 36 -0.656972 2 Zn d 1 Vector 35 Occ=0.000000D+00 E= 1.376746D+00 - MO Center= -6.6D-16, -1.3D-16, -2.5D+00, r^2= 8.8D-01 + MO Center= 9.8D-16, -2.7D-16, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.031175 2 Zn d -2 33 -0.658683 2 Zn d -2 + 42 1.029475 2 Zn d 2 37 -0.657598 2 Zn d 2 Vector 36 Occ=0.000000D+00 E= 1.376746D+00 - MO Center= -3.1D-17, -1.7D-16, -2.5D+00, r^2= 8.8D-01 + MO Center= 8.9D-16, -1.3D-15, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.031175 2 Zn d 2 37 -0.658683 2 Zn d 2 + 38 1.029475 2 Zn d -2 33 -0.657598 2 Zn d -2 Vector 37 Occ=0.000000D+00 E= 1.376890D+00 - MO Center= -1.6D-14, 6.9D-15, -2.5D+00, r^2= 8.9D-01 + MO Center= -1.4D-14, 3.9D-15, -2.5D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.031263 2 Zn d 0 35 -0.658683 2 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.511206D+00 - MO Center= -3.4D-15, -3.4D-15, 2.5D+00, r^2= 8.9D-01 + MO Center= -2.5D-16, 1.2D-16, 2.5D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029708 1 Zn d 0 14 -0.663021 1 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.511282D+00 - MO Center= 3.7D-15, 2.9D-15, 2.5D+00, r^2= 8.8D-01 + MO Center= -1.4D-19, 4.9D-17, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.816406 1 Zn d 1 18 -0.627403 1 Zn d -1 - 15 -0.525670 1 Zn d 1 13 0.403974 1 Zn d -1 + 18 1.029571 1 Zn d -1 13 -0.662923 1 Zn d -1 Vector 40 Occ=0.000000D+00 E= 1.511282D+00 - MO Center= -1.4D-16, 1.8D-16, 2.5D+00, r^2= 8.8D-01 + MO Center= 1.4D-16, -2.8D-18, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.816406 1 Zn d -1 20 0.627403 1 Zn d 1 - 13 -0.525670 1 Zn d -1 15 -0.403974 1 Zn d 1 + 20 1.029571 1 Zn d 1 15 -0.662923 1 Zn d 1 center of mass @@ -9700,7 +9579,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 1.999859 2 Zn s 24 1.996461 2 Zn s 25 0.975894 2 Zn s - 26 0.209677 2 Zn s + 26 0.209678 2 Zn s 27 2.000000 2 Zn px 28 2.000000 2 Zn py 29 2.000000 2 Zn pz @@ -9752,7 +9631,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 0.999991 2 Zn s 23 0.999966 2 Zn s 24 0.999375 2 Zn s - 25 0.884962 2 Zn s + 25 0.884961 2 Zn s 26 0.116949 2 Zn s 27 1.000000 2 Zn px 28 1.000000 2 Zn py @@ -9841,10 +9720,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.039927 1 Zn s 6 0.000000 1 Zn px 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz + 8 -0.000000 1 Zn pz 9 0.000000 1 Zn px 10 0.000000 1 Zn py - 11 0.000000 1 Zn pz + 11 -0.000000 1 Zn pz 12 -0.001635 1 Zn d -2 13 -0.001640 1 Zn d -1 14 -0.001640 1 Zn d 0 @@ -9862,7 +9741,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.024220 2 Zn s 27 0.000000 2 Zn px 28 0.000000 2 Zn py - 29 0.000000 2 Zn pz + 29 -0.000000 2 Zn pz 30 0.000000 2 Zn px 31 0.000000 2 Zn py 32 -0.000001 2 Zn pz @@ -9879,8 +9758,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 0.18 0.00 0.00 0.00 0.22 -0.04 0.00 0.00 -0.01 0.01 - 2 Zn 30 0.82 0.00 0.00 0.00 0.79 0.02 0.00 0.00 -0.03 0.03 + 1 Zn 30 0.18 0.00 0.00 0.00 0.22 -0.04 -0.00 -0.00 -0.01 0.01 + 2 Zn 30 0.82 0.00 0.00 0.00 0.79 0.02 -0.00 -0.00 -0.03 0.03 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -9889,22 +9768,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -3.019043 0.006563 -3.025606 0.000000 + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 + 1 0 0 1 -3.019039 0.006563 -3.025602 0.000000 2 2 0 0 -19.219868 -10.731638 -8.488230 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -19.219868 -10.731638 -8.488230 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 4.033878 -680.292223 -654.823016 1339.149117 + 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 + 2 0 0 2 4.033879 -680.292223 -654.823015 1339.149117 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.4s wall: 0.5s + Task times cpu: 1.6s wall: 1.6s NWChem Input Module @@ -9926,8 +9805,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo + input vectors = ./znb.mo + output vectors = ./znb.mo use symmetry = F symmetry adapt = F @@ -9936,12 +9815,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Zn1 ahlrichs vdz 9 21 5s2p2d - Zn2 ahlrichs vdz 9 21 5s2p2d + zn ahlrichs vdz 9 21 5s2p2d - Forming initial guess at 8.0s + Forming initial guess at 13.2s Loading old vectors from job with title : @@ -9949,7 +9827,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Zn -> Zn(+) ET - Starting SCF solution at 8.0s + Starting SCF solution at 13.2s @@ -9965,36 +9843,33 @@ Zn -> Zn(+) ET #quartets = 7.447D+03 #integrals = 3.080D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 5 Max. records in file = 20851 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 + Integral file = ./zn.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 16 Max. records in file = 3295106 + No. of bits per label = 8 No. of bits per value = 64 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8454717439 2.27D-02 1.33D-02 7.2 - 2 -3554.8464129204 8.74D-03 4.10D-03 7.3 - 3 -3554.8464990697 7.60D-04 3.90D-04 7.3 - 4 -3554.8465032013 7.85D-05 4.16D-05 7.3 + 1 -3554.8454717424 2.27D-02 1.33D-02 13.4 + 2 -3554.8464129212 8.74D-03 4.10D-03 13.8 + 3 -3554.8464990685 7.60D-04 3.90D-04 14.2 + 4 -3554.8465031997 7.85D-05 4.16D-05 14.7 Final UHF results ------------------ - Total SCF energy = -3554.846503201338 - One electron energy = -5145.157652337467 - Two electron energy = 1495.059244316183 + Total SCF energy = -3554.846503199673 + One electron energy = -5145.157652340891 + Two electron energy = 1495.059244321272 Nuclear repulsion energy = 95.251904819946 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7599 - Time for solution = 0.4s + Time for solution = 1.6s Final alpha eigenvalues @@ -10091,219 +9966,221 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 19 Occ=1.000000D+00 E=-1.073875D+00 - MO Center= 6.4D-15, 2.1D-13, 2.5D+00, r^2= 2.7D-01 + MO Center= -3.3D-14, -1.5D-14, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844187 1 Zn d -2 17 0.309474 1 Zn d -2 + 16 0.809916 1 Zn d 2 21 0.296910 1 Zn d 2 + 12 -0.238594 1 Zn d -2 Vector 20 Occ=1.000000D+00 E=-1.073875D+00 - MO Center= 1.5D-15, -2.2D-14, 2.5D+00, r^2= 2.7D-01 + MO Center= -7.2D-14, -2.5D-14, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844187 1 Zn d 2 21 0.309474 1 Zn d 2 + 12 0.809916 1 Zn d -2 17 0.296910 1 Zn d -2 + 16 0.238594 1 Zn d 2 Vector 21 Occ=1.000000D+00 E=-1.073871D+00 - MO Center= -1.2D-13, -8.3D-14, 2.5D+00, r^2= 2.7D-01 + MO Center= 7.0D-14, 1.3D-14, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.665788 1 Zn d -1 15 -0.519219 1 Zn d 1 - 18 0.244099 1 Zn d -1 20 -0.190362 1 Zn d 1 + 13 0.842422 1 Zn d -1 18 0.308859 1 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.073871D+00 - MO Center= 1.1D-13, -1.4D-13, 2.5D+00, r^2= 2.7D-01 + MO Center= 5.6D-14, 3.6D-14, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.665788 1 Zn d 1 13 0.519219 1 Zn d -1 - 20 0.244099 1 Zn d 1 18 0.190362 1 Zn d -1 + 15 0.842422 1 Zn d 1 20 0.308859 1 Zn d 1 Vector 23 Occ=1.000000D+00 E=-1.073863D+00 - MO Center= -1.7D-15, -4.5D-15, 2.5D+00, r^2= 2.7D-01 + MO Center= 4.2D-15, 4.6D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844296 1 Zn d 0 19 0.309558 1 Zn d 0 - Vector 24 Occ=1.000000D+00 E=-9.169222D-01 - MO Center= -8.3D-14, 1.2D-13, -2.5D+00, r^2= 2.7D-01 + Vector 24 Occ=1.000000D+00 E=-9.169223D-01 + MO Center= -9.4D-17, -7.7D-17, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844355 2 Zn d 0 40 0.309455 2 Zn d 0 - Vector 25 Occ=1.000000D+00 E=-9.168699D-01 - MO Center= 1.2D-13, -6.2D-14, -2.5D+00, r^2= 2.7D-01 + Vector 25 Occ=1.000000D+00 E=-9.168700D-01 + MO Center= -2.7D-15, -1.6D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.737551 2 Zn d 1 34 0.411191 2 Zn d -1 - 41 0.270214 2 Zn d 1 39 0.150647 2 Zn d -1 + 36 0.808342 2 Zn d 1 41 0.296150 2 Zn d 1 + 34 0.244218 2 Zn d -1 - Vector 26 Occ=1.000000D+00 E=-9.168699D-01 - MO Center= -2.8D-14, -5.0D-14, -2.5D+00, r^2= 2.7D-01 + Vector 26 Occ=1.000000D+00 E=-9.168700D-01 + MO Center= -1.7D-15, 5.0D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.737551 2 Zn d -1 36 -0.411191 2 Zn d 1 - 39 0.270214 2 Zn d -1 41 -0.150647 2 Zn d 1 + 34 0.808342 2 Zn d -1 39 0.296150 2 Zn d -1 + 36 -0.244218 2 Zn d 1 - Vector 27 Occ=1.000000D+00 E=-9.166845D-01 - MO Center= -3.4D-15, -3.4D-15, -2.5D+00, r^2= 2.7D-01 + Vector 27 Occ=1.000000D+00 E=-9.166846D-01 + MO Center= 4.7D-15, -3.7D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.843675 2 Zn d 2 42 0.308828 2 Zn d 2 + 37 0.842617 2 Zn d 2 42 0.308440 2 Zn d 2 - Vector 28 Occ=1.000000D+00 E=-9.166845D-01 - MO Center= -3.7D-15, -3.7D-16, -2.5D+00, r^2= 2.7D-01 + Vector 28 Occ=1.000000D+00 E=-9.166846D-01 + MO Center= -2.6D-16, 5.1D-16, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.843675 2 Zn d -2 38 0.308828 2 Zn d -2 + 33 0.842617 2 Zn d -2 38 0.308440 2 Zn d -2 - Vector 29 Occ=1.000000D+00 E=-5.686298D-01 - MO Center= 1.4D-15, 1.7D-16, 2.5D+00, r^2= 2.2D+00 + Vector 29 Occ=1.000000D+00 E=-5.686297D-01 + MO Center= 1.5D-15, 2.8D-15, 2.5D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.960338 1 Zn s 3 -0.434100 1 Zn s - Vector 30 Occ=1.000000D+00 E=-4.316383D-01 - MO Center= 8.5D-16, -1.3D-15, -2.5D+00, r^2= 2.7D+00 + Vector 30 Occ=1.000000D+00 E=-4.316384D-01 + MO Center= 8.5D-16, 3.6D-16, -2.5D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.787319 2 Zn s 24 -0.399738 2 Zn s 26 0.317927 2 Zn s - Vector 31 Occ=0.000000D+00 E=-1.684356D-02 - MO Center= 2.3D-14, -1.6D-15, 2.4D+00, r^2= 8.7D+00 + Vector 31 Occ=0.000000D+00 E=-1.684353D-02 + MO Center= 3.3D-14, 4.2D-14, 2.4D+00, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.787616 1 Zn s 4 -1.666402 1 Zn s - 3 0.320559 1 Zn s 25 -0.284406 2 Zn s + 5 -1.787616 1 Zn s 4 1.666402 1 Zn s + 3 -0.320559 1 Zn s 25 0.284406 2 Zn s - Vector 32 Occ=0.000000D+00 E= 6.230928D-02 - MO Center= 7.3D-16, -1.5D-14, -2.4D+00, r^2= 9.9D+00 + Vector 32 Occ=0.000000D+00 E= 6.230924D-02 + MO Center= 5.3D-15, 7.0D-15, -2.4D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.848341 2 Zn s 25 -1.781412 2 Zn s - 5 -0.568521 1 Zn s 4 0.413417 1 Zn s - 24 0.360094 2 Zn s + 26 -1.848341 2 Zn s 25 1.781411 2 Zn s + 5 0.568522 1 Zn s 4 -0.413417 1 Zn s + 24 -0.360094 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.351700D+00 - MO Center= -1.7D-15, 8.6D-15, 2.5D+00, r^2= 8.8D-01 + MO Center= 4.5D-15, -1.4D-14, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.008780 1 Zn d -1 13 -0.651626 1 Zn d -1 - 20 0.203025 1 Zn d 1 + 18 0.980605 1 Zn d -1 13 -0.633427 1 Zn d -1 + 20 0.311882 1 Zn d 1 15 -0.201462 1 Zn d 1 Vector 34 Occ=0.000000D+00 E= 1.351700D+00 - MO Center= -8.7D-15, -1.7D-15, 2.5D+00, r^2= 8.8D-01 + MO Center= -6.9D-15, -2.2D-15, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.008780 1 Zn d 1 15 -0.651626 1 Zn d 1 - 18 -0.203025 1 Zn d -1 + 20 0.980605 1 Zn d 1 15 -0.633427 1 Zn d 1 + 18 -0.311882 1 Zn d -1 13 0.201462 1 Zn d -1 Vector 35 Occ=0.000000D+00 E= 1.351772D+00 - MO Center= 4.1D-16, 1.0D-16, 2.5D+00, r^2= 8.8D-01 + MO Center= -1.7D-15, 7.7D-16, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.029014 1 Zn d -2 12 -0.664670 1 Zn d -2 + 17 1.028743 1 Zn d -2 12 -0.664495 1 Zn d -2 Vector 36 Occ=0.000000D+00 E= 1.351772D+00 - MO Center= 9.1D-17, -3.1D-16, 2.5D+00, r^2= 8.8D-01 + MO Center= 3.8D-17, 4.5D-16, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.029014 1 Zn d 2 16 -0.664670 1 Zn d 2 + 21 1.028743 1 Zn d 2 16 -0.664495 1 Zn d 2 Vector 37 Occ=0.000000D+00 E= 1.352040D+00 - MO Center= 6.5D-15, -4.2D-15, 2.5D+00, r^2= 8.9D-01 + MO Center= -6.0D-15, 3.7D-15, 2.5D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029099 1 Zn d 0 14 -0.664669 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.504826D+00 - MO Center= 1.8D-14, -4.6D-14, -2.5D+00, r^2= 8.8D-01 + MO Center= -5.8D-16, 4.6D-17, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029133 2 Zn d 0 35 -0.664599 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.504867D+00 - MO Center= 2.1D-15, 4.5D-14, -2.5D+00, r^2= 8.8D-01 + MO Center= 6.1D-16, 1.7D-16, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.027997 2 Zn d -1 34 -0.663856 2 Zn d -1 + 41 0.993007 2 Zn d 1 36 -0.641261 2 Zn d 1 + 39 -0.270009 2 Zn d -1 34 0.174365 2 Zn d -1 Vector 40 Occ=0.000000D+00 E= 1.504867D+00 - MO Center= -2.0D-14, 9.0D-16, -2.5D+00, r^2= 8.8D-01 + MO Center= 5.9D-17, -2.2D-16, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.027997 2 Zn d 1 36 -0.663856 2 Zn d 1 + 39 0.993007 2 Zn d -1 34 -0.641261 2 Zn d -1 + 41 0.270009 2 Zn d 1 36 -0.174365 2 Zn d 1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 19 Occ=1.000000D+00 E=-1.071602D+00 - MO Center= 3.8D-15, 7.9D-15, 2.5D+00, r^2= 2.7D-01 + MO Center= -2.0D-14, 1.0D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.848978 1 Zn d 0 19 0.302270 1 Zn d 0 Vector 20 Occ=1.000000D+00 E=-1.071601D+00 - MO Center= 9.2D-15, 3.8D-15, 2.5D+00, r^2= 2.7D-01 + MO Center= 5.7D-14, -1.7D-13, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.661560 1 Zn d -1 15 -0.532098 1 Zn d 1 - 18 0.235533 1 Zn d -1 20 -0.189441 1 Zn d 1 + 13 0.834932 1 Zn d -1 18 0.297258 1 Zn d -1 + 15 0.153877 1 Zn d 1 Vector 21 Occ=1.000000D+00 E=-1.071601D+00 - MO Center= -1.9D-15, -5.8D-15, 2.5D+00, r^2= 2.7D-01 + MO Center= 4.0D-14, 1.0D-14, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.661560 1 Zn d 1 13 0.532098 1 Zn d -1 - 20 0.235533 1 Zn d 1 18 0.189441 1 Zn d -1 + 15 0.834932 1 Zn d 1 20 0.297258 1 Zn d 1 + 13 -0.153877 1 Zn d -1 Vector 22 Occ=1.000000D+00 E=-1.071585D+00 - MO Center= -5.0D-15, 1.1D-14, 2.5D+00, r^2= 2.7D-01 + MO Center= 2.7D-14, 1.1D-13, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.848729 1 Zn d -2 17 0.302144 1 Zn d -2 + 16 0.806250 1 Zn d 2 21 0.287022 1 Zn d 2 + 12 -0.266031 1 Zn d -2 Vector 23 Occ=1.000000D+00 E=-1.071585D+00 - MO Center= -6.4D-16, 7.0D-16, 2.5D+00, r^2= 2.7D-01 + MO Center= -1.2D-13, 3.1D-14, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.848729 1 Zn d 2 21 0.302144 1 Zn d 2 + 12 0.806250 1 Zn d -2 17 0.287022 1 Zn d -2 + 16 0.266031 1 Zn d 2 - Vector 24 Occ=1.000000D+00 E=-9.163250D-01 - MO Center= 5.3D-14, -1.3D-14, -2.5D+00, r^2= 2.7D-01 + Vector 24 Occ=1.000000D+00 E=-9.163251D-01 + MO Center= -2.4D-17, -6.2D-17, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.845594 2 Zn d 0 40 0.307534 2 Zn d 0 - Vector 25 Occ=1.000000D+00 E=-9.162658D-01 - MO Center= -6.1D-15, -1.4D-14, -2.5D+00, r^2= 2.7D-01 + Vector 25 Occ=1.000000D+00 E=-9.162659D-01 + MO Center= 4.1D-15, -2.3D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.732086 2 Zn d -1 36 -0.423325 2 Zn d 1 - 39 0.266155 2 Zn d -1 41 -0.153903 2 Zn d 1 + 36 0.740547 2 Zn d 1 34 -0.408343 2 Zn d -1 + 41 0.269231 2 Zn d 1 - Vector 26 Occ=1.000000D+00 E=-9.162658D-01 - MO Center= -5.5D-14, 5.5D-14, -2.5D+00, r^2= 2.7D-01 + Vector 26 Occ=1.000000D+00 E=-9.162659D-01 + MO Center= -6.8D-16, -1.9D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.732086 2 Zn d 1 34 0.423325 2 Zn d -1 - 41 0.266155 2 Zn d 1 39 0.153903 2 Zn d -1 + 34 0.740547 2 Zn d -1 36 0.408343 2 Zn d 1 + 39 0.269231 2 Zn d -1 - Vector 27 Occ=1.000000D+00 E=-9.160609D-01 - MO Center= -1.2D-14, -1.0D-14, -2.5D+00, r^2= 2.7D-01 + Vector 27 Occ=1.000000D+00 E=-9.160610D-01 + MO Center= -2.7D-15, 4.2D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.806563 2 Zn d 2 42 0.292984 2 Zn d 2 - 33 0.254637 2 Zn d -2 + 37 0.844092 2 Zn d 2 42 0.306616 2 Zn d 2 - Vector 28 Occ=1.000000D+00 E=-9.160609D-01 - MO Center= 1.5D-14, -1.1D-14, -2.5D+00, r^2= 2.7D-01 + Vector 28 Occ=1.000000D+00 E=-9.160610D-01 + MO Center= -5.6D-16, 1.6D-16, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.806563 2 Zn d -2 38 0.292984 2 Zn d -2 - 37 -0.254637 2 Zn d 2 + 33 0.844092 2 Zn d -2 38 0.306616 2 Zn d -2 Vector 29 Occ=1.000000D+00 E=-3.905060D-01 - MO Center= -6.4D-16, -1.0D-16, -1.6D+00, r^2= 6.4D+00 + MO Center= -1.7D-15, -4.8D-15, -1.6D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.609865 2 Zn s 26 0.377097 2 Zn s @@ -10311,80 +10188,78 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.204459 1 Zn s Vector 30 Occ=0.000000D+00 E=-2.670299D-01 - MO Center= -5.2D-14, -6.9D-14, 1.6D+00, r^2= 6.9D+00 + MO Center= 1.8D-14, -3.6D-14, 1.6D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.580863 1 Zn s 5 0.435060 1 Zn s + 4 0.580863 1 Zn s 5 0.435059 1 Zn s 3 -0.336975 1 Zn s 25 -0.302145 2 Zn s - 26 -0.198023 2 Zn s 24 0.167204 2 Zn s + 26 -0.198024 2 Zn s 24 0.167204 2 Zn s - Vector 31 Occ=0.000000D+00 E= 1.169983D-02 - MO Center= -3.4D-14, 2.9D-14, 2.3D+00, r^2= 8.1D+00 + Vector 31 Occ=0.000000D+00 E= 1.169986D-02 + MO Center= -1.8D-14, -2.2D-14, 2.3D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.797649 1 Zn s 5 -1.707874 1 Zn s - 3 -0.393070 1 Zn s 25 0.357181 2 Zn s + 4 1.797648 1 Zn s 5 -1.707874 1 Zn s + 3 -0.393070 1 Zn s 25 0.357182 2 Zn s 26 -0.206211 2 Zn s - Vector 32 Occ=0.000000D+00 E= 7.227834D-02 - MO Center= 6.3D-15, 2.0D-14, -2.3D+00, r^2= 1.0D+01 + Vector 32 Occ=0.000000D+00 E= 7.227831D-02 + MO Center= 2.6D-15, -1.2D-14, -2.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.820350 2 Zn s 25 -1.812108 2 Zn s - 5 -0.624372 1 Zn s 4 0.501201 1 Zn s - 24 0.379454 2 Zn s + 25 1.812108 2 Zn s 26 -1.820350 2 Zn s + 5 0.624373 1 Zn s 4 -0.501201 1 Zn s + 24 -0.379454 2 Zn s Vector 33 Occ=0.000000D+00 E= 1.376602D+00 - MO Center= 3.0D-15, -1.8D-14, 2.5D+00, r^2= 8.8D-01 + MO Center= 2.1D-16, 7.4D-15, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.016807 1 Zn d -1 13 -0.649526 1 Zn d -1 - 20 0.171518 1 Zn d 1 + 18 1.030917 1 Zn d -1 13 -0.658540 1 Zn d -1 Vector 34 Occ=0.000000D+00 E= 1.376602D+00 - MO Center= -1.9D-14, -3.1D-15, 2.5D+00, r^2= 8.8D-01 + MO Center= 9.3D-15, -2.1D-16, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.016807 1 Zn d 1 15 -0.649526 1 Zn d 1 - 18 -0.171518 1 Zn d -1 + 20 1.030917 1 Zn d 1 15 -0.658540 1 Zn d 1 Vector 35 Occ=0.000000D+00 E= 1.376746D+00 - MO Center= 5.5D-16, -7.7D-15, 2.5D+00, r^2= 8.8D-01 + MO Center= -5.1D-16, 9.4D-16, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.031173 1 Zn d -2 12 -0.658682 1 Zn d -2 + 17 1.029424 1 Zn d -2 12 -0.657565 1 Zn d -2 Vector 36 Occ=0.000000D+00 E= 1.376746D+00 - MO Center= 3.7D-16, -1.1D-16, 2.5D+00, r^2= 8.8D-01 + MO Center= -2.0D-16, -1.0D-16, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.031173 1 Zn d 2 16 -0.658682 1 Zn d 2 + 21 1.029424 1 Zn d 2 16 -0.657565 1 Zn d 2 Vector 37 Occ=0.000000D+00 E= 1.376890D+00 - MO Center= -2.6D-15, -2.2D-14, 2.5D+00, r^2= 8.9D-01 + MO Center= 1.2D-14, 2.6D-15, 2.5D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.031263 1 Zn d 0 14 -0.658683 1 Zn d 0 Vector 38 Occ=0.000000D+00 E= 1.511206D+00 - MO Center= 2.7D-15, -9.9D-15, -2.5D+00, r^2= 8.9D-01 + MO Center= 5.2D-16, -6.6D-17, -2.5D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029708 2 Zn d 0 35 -0.663021 2 Zn d 0 Vector 39 Occ=0.000000D+00 E= 1.511282D+00 - MO Center= -4.4D-15, 1.1D-15, -2.5D+00, r^2= 8.8D-01 + MO Center= -1.2D-16, 1.1D-16, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.000290 2 Zn d 1 36 -0.644070 2 Zn d 1 - 39 0.244076 2 Zn d -1 34 -0.157156 2 Zn d -1 + 41 0.781042 2 Zn d 1 39 0.670915 2 Zn d -1 + 36 -0.502900 2 Zn d 1 34 -0.431991 2 Zn d -1 Vector 40 Occ=0.000000D+00 E= 1.511282D+00 - MO Center= 2.0D-15, 8.2D-15, -2.5D+00, r^2= 8.8D-01 + MO Center= 5.1D-17, 5.9D-17, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.000290 2 Zn d -1 34 -0.644070 2 Zn d -1 - 41 -0.244076 2 Zn d 1 36 0.157156 2 Zn d 1 + 39 0.781042 2 Zn d -1 41 -0.670915 2 Zn d 1 + 34 -0.502900 2 Zn d -1 36 0.431991 2 Zn d 1 center of mass @@ -10406,7 +10281,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 1.999859 1 Zn s 3 1.996461 1 Zn s 4 0.975894 1 Zn s - 5 0.209677 1 Zn s + 5 0.209678 1 Zn s 6 2.000000 1 Zn px 7 2.000000 1 Zn py 8 2.000000 1 Zn pz @@ -10458,7 +10333,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 0.999991 1 Zn s 2 0.999966 1 Zn s 3 0.999375 1 Zn s - 4 0.884962 1 Zn s + 4 0.884961 1 Zn s 5 0.116949 1 Zn s 6 1.000000 1 Zn px 7 1.000000 1 Zn py @@ -10568,7 +10443,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.024220 1 Zn s 6 0.000000 1 Zn px 7 0.000000 1 Zn py - 8 0.000000 1 Zn pz + 8 -0.000000 1 Zn pz 9 0.000000 1 Zn px 10 0.000000 1 Zn py 11 -0.000001 1 Zn pz @@ -10589,10 +10464,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.039927 2 Zn s 27 0.000000 2 Zn px 28 0.000000 2 Zn py - 29 0.000000 2 Zn pz + 29 -0.000000 2 Zn pz 30 0.000000 2 Zn px 31 0.000000 2 Zn py - 32 0.000000 2 Zn pz + 32 -0.000000 2 Zn pz 33 -0.001635 2 Zn d -2 34 -0.001640 2 Zn d -1 35 -0.001640 2 Zn d 0 @@ -10606,8 +10481,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Zn 30 0.82 0.00 0.00 0.00 0.79 0.02 0.00 0.00 -0.03 0.03 - 2 Zn 30 0.18 0.00 0.00 0.00 0.22 -0.04 0.00 0.00 -0.01 0.01 + 1 Zn 30 0.82 0.00 0.00 0.00 0.79 0.02 -0.00 -0.00 -0.03 0.03 + 2 Zn 30 0.18 0.00 0.00 0.00 0.22 -0.04 -0.00 -0.00 -0.01 0.01 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -10617,21 +10492,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 0 0 0 0 1.000000 -30.000000 -29.000000 60.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 3.019043 -0.006563 3.025606 0.000000 + 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 + 1 0 0 1 3.019039 -0.006563 3.025602 0.000000 2 2 0 0 -19.219868 -10.731638 -8.488230 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -19.219868 -10.731638 -8.488230 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 4.033878 -680.292223 -654.823016 1339.149117 + 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 + 2 0 0 2 4.033879 -680.292223 -654.823015 1339.149117 - Parallel integral file used 4 records with 0 large values + Parallel integral file used 1 records with 0 large values - Task times cpu: 0.4s wall: 0.5s + Task times cpu: 1.7s wall: 1.7s NWChem Input Module @@ -10644,43 +10519,39 @@ File balance: exchanges= 0 moved= 0 time= 0.0 MO vectors for reactants: zna.mo MO vectors for products : znb.mo - Electronic energy of reactants H(RR) -3650.0984080213 - Electronic energy of products H(PP) -3650.0984080213 + Electronic energy of reactants H(RR) -3650.0984080196 + Electronic energy of products H(PP) -3650.0984080196 - Reactants/Products overlap S(RP) : 7.57D-01 + Reactants/Products overlap S(RP) : -7.57D-01 Reactants/Products interaction energy: ------------------------------------- - One-electron contribution H1(RP) -3896.3345532712 + One-electron contribution H1(RP) 3896.3378234668 Beginning calculation of 2e contribution Two-electron integral screening (tol2e) : 7.57D-08 - Two-electron contribution H2(RP) 1132.1036192648 - Total interaction energy H(RP) -2764.2309340064 + Two-electron contribution H2(RP) -1132.1045696191 + Total interaction energy H(RP) 2764.2332538477 - Electron Transfer Coupling Energy |V(RP)| 0.0065806839 + Electron Transfer Coupling Energy |V(RP)| 0.0065806863 1444.293 cm-1 0.179070 eV 4.129 kcal/mol - Task times cpu: 0.5s wall: 0.5s + Task times cpu: 0.4s wall: 0.4s + + + 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: 5489 5489 5.66e+04 1.60e+04 1.50e+04 875 0 688 -number of processes/call 1.32e+00 1.58e+00 1.32e+00 1.93e+00 0.00e+00 -bytes total: 6.06e+07 1.80e+07 9.36e+06 3.44e+05 0.00e+00 5.50e+03 -bytes remote: 2.57e+07 7.67e+06 6.79e+06 -4.18e+05 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 102016 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -10691,16 +10562,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 17 15 current total bytes 0 0 - maximum total bytes 2640576 22509872 - maximum total K-bytes 2641 22510 - maximum total M-bytes 3 23 - - - NWChem Input Module - ------------------- - - - + maximum total bytes 8407680 22510072 + maximum total K-bytes 8408 22511 + maximum total M-bytes 9 23 CITATION @@ -10708,28 +10572,52 @@ MA usage statistics: 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 + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 - AUTHORS & CONTRIBUTORS - ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, - R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, - V. Tipparaju, M. Krishnan, 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. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, 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, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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: 7.8s wall: 8.9s + Total times cpu: 15.2s wall: 15.2s diff --git a/QA/tests/tddftvem_ch4_opt/tddftvem_ch4_opt.nw b/QA/tests/tddftvem_ch4_opt/tddftvem_ch4_opt.nw deleted file mode 100644 index 721fa77b5e..0000000000 --- a/QA/tests/tddftvem_ch4_opt/tddftvem_ch4_opt.nw +++ /dev/null @@ -1,43 +0,0 @@ -echo -start -geometry - c 0.00000000 0.00000000 0.00000000 - h 0.57241422 0.68848272 0.76430038 - h -0.57241422 -0.68848272 0.76430038 - h -0.57241422 0.68848272 -0.76430038 - h 0.57241422 -0.68848272 -0.76430038 - symmetry d2 -end - -BASIS "ao basis" spherical - * library def2-svp -end - -dft - xc hfexch - convergence energy 1d-8 -end - -driver - eprec 1d-7 - clear - maxiter 3 -end -cosmo - do_cosmo_vem 1 - solvent acetone -end - -tddft - cis - nroots 1 - algorithm 1 - notriplet - target 1 - civecs - grad - root 1 - end -end - -task tddft optimize ignore diff --git a/QA/tests/tddftvem_ch4_opt/tddftvem_ch4_opt.out b/QA/tests/tddftvem_ch4_opt/tddftvem_ch4_opt.out deleted file mode 100644 index 958659a5c6..0000000000 --- a/QA/tests/tddftvem_ch4_opt/tddftvem_ch4_opt.out +++ /dev/null @@ -1,11957 +0,0 @@ - argument 1 = /data/edo/nwchem/nwchem-compilers-august-2024//QA/tests/tddftvem_ch4_opt/tddftvem_ch4_opt.nw - - - -============================== echo of input deck ============================== -echo -start -geometry - c 0.00000000 0.00000000 0.00000000 - h 0.57241422 0.68848272 0.76430038 - h -0.57241422 -0.68848272 0.76430038 - h -0.57241422 0.68848272 -0.76430038 - h 0.57241422 -0.68848272 -0.76430038 - symmetry d2 -end - -BASIS "ao basis" spherical - * library def2-svp -end - -dft - xc hfexch - convergence energy 1d-8 -end - -driver - eprec 1d-7 - clear - maxiter 3 -end -cosmo - do_cosmo_vem 1 - solvent acetone -end - -tddft - cis - nroots 1 - algorithm 1 - notriplet - target 1 - civecs - grad - root 1 - end -end - -task tddft optimize ignore -================================================================================ - - - - - - - Northwest Computational Chemistry Package (NWChem) 7.2.3 - -------------------------------------------------------- - - - Environmental Molecular Sciences Laboratory - Pacific Northwest National Laboratory - Richland, WA 99352 - - Copyright (c) 1994-2022 - 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 = mica - program = /data/edo/nwchem/nwchem-compilers-august-2024//bin/LINUX64/nwchem - date = Fri Oct 18 13:42:48 2024 - - compiled = Fri_Oct_18_13:42:39_2024 - source = /data/edo/nwchem/nwchem-compilers-august-2024/ - nwchem branch = 7.2.3 - nwchem revision = 46732c334d - ga revision = 5.8.0 - use scalapack = T - input = /data/edo/nwchem/nwchem-compilers-august-2024//QA/tests/tddftvem_ch4_opt/tddftvem_ch4_opt.nw - prefix = tddftvem_ch4_opt. - data base = ./tddftvem_ch4_opt.db - status = startup - nproc = 2 - time left = -1s - - - - Memory information - ------------------ - - heap = 26214398 doubles = 200.0 Mbytes - stack = 26214395 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857593 doubles = 800.0 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 - ------ - Looking for out-of-plane bends - no constraints, skipping 0. - no constraints, skipping 0. - - - Geometry "geometry" -> "" - ------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.00000000 0.00000000 0.00000000 - 2 h 1.0000 0.57241422 0.68848272 0.76430038 - 3 h 1.0000 -0.57241422 -0.68848272 0.76430038 - 4 h 1.0000 -0.57241422 0.68848272 -0.76430038 - 5 h 1.0000 0.57241422 -0.68848272 -0.76430038 - - Atomic Mass - ----------- - - c 12.000000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 12.4480701956 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D2 - Group number 11 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.17721 - 2 Stretch 1 3 1.17721 - 3 Stretch 1 4 1.17721 - 4 Stretch 1 5 1.17721 - 5 Bend 2 1 3 99.03019 - 6 Bend 2 1 4 108.41618 - 7 Bend 2 1 5 121.81162 - 8 Bend 3 1 4 121.81162 - 9 Bend 3 1 5 108.41618 - 10 Bend 4 1 5 99.03019 - - - XYZ format geometry - ------------------- - 5 - geometry - c 0.00000000 0.00000000 0.00000000 - h 0.57241422 0.68848272 0.76430038 - h -0.57241422 -0.68848272 0.76430038 - h -0.57241422 0.68848272 -0.76430038 - h 0.57241422 -0.68848272 -0.76430038 - - - - Summary of "ao basis" -> "" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - * def2-svp on all atoms - - - xc_inp: hfexch multiplicative factor not found. - - Deleted DRIVER restart files - - tddft_input: filename not found; default name will be used - - - NWChem Geometry Optimization - ---------------------------- - - - no constraints, skipping 0. - 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) = 3 - 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 2 3 4 5 - 6 7 8 9 10 - - 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 c 6.0000 0.00000000 0.00000000 0.00000000 - 2 h 1.0000 0.57241422 0.68848272 0.76430038 - 3 h 1.0000 -0.57241422 -0.68848272 0.76430038 - 4 h 1.0000 -0.57241422 0.68848272 -0.76430038 - 5 h 1.0000 0.57241422 -0.68848272 -0.76430038 - - Atomic Mass - ----------- - - c 12.000000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 12.4480701956 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D2 - Group number 11 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - - NWChem DFT Module - ----------------- - - - Basis "ao basis" -> "ao basis" (spherical) - ----- - c (Carbon) - ---------- - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 1.23840169E+03 0.005457 - 1 S 1.86290050E+02 0.040638 - 1 S 4.22511763E+01 0.180256 - 1 S 1.16765579E+01 0.463151 - 1 S 3.59305065E+00 0.440872 - - 2 S 4.02451474E-01 1.000000 - - 3 S 1.30901827E-01 1.000000 - - 4 P 9.46809706E+00 0.038388 - 4 P 2.01035451E+00 0.211170 - 4 P 5.47710047E-01 0.513282 - - 5 P 1.52686138E-01 1.000000 - - 6 D 8.00000000E-01 1.000000 - - h (Hydrogen) - ------------ - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 1.30107010E+01 0.019682 - 1 S 1.96225720E+00 0.137965 - 1 S 4.44537960E-01 0.478319 - - 2 S 1.21949620E-01 1.000000 - - 3 P 8.00000000E-01 1.000000 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - c def2-svp 6 14 3s2p1d - h def2-svp 3 5 2s1p - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - c def2-svp 6 14 3s2p1d - h def2-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - a1 10 - b1 8 - b2 8 - b3 8 - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 20.49 - screen = (eps-1)/(eps ) = 0.95120 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 1.08170603 1.30104369 1.44431829 1.200 - 3 -1.08170603 -1.30104369 1.44431829 1.200 - 4 -1.08170603 1.30104369 -1.44431829 1.200 - 5 1.08170603 -1.30104369 -1.44431829 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 84, 0 ) 0 - 2 ( 61, 0 ) 0 - 3 ( 61, 0 ) 0 - 4 ( 61, 0 ) 0 - 5 ( 61, 0 ) 0 - number of -cosmo- surface points = 328 - molecular surface = 52.799 angstrom**2 - molecular volume = 26.266 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 6.000 1.850 - 2 1.000 1.200 - 3 1.000 1.200 - 4 1.000 1.200 - 5 1.000 1.200 - ...... end of -cosmo- initialization ...... - - - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.744 - SMD-CDS SASA (angstrom**2) = 73.531 - - Caching 1-el integrals - itol2e modified to match energy - convergence criterion. - tol_rho modified to match energy - convergence criterion. - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 34 - number of shells: 18 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.000 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 - - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -39.62192656 - - Non-variational initial energy - ------------------------------ - - Total energy = -39.975828 - 1-e energy = -76.541481 - 2-e energy = 24.117583 - HOMO = -0.418119 - LUMO = 0.094564 - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 b1 3 b2 4 b3 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 b2 5 b3 - 6 a1 7 b3 8 b2 9 b1 10 b3 - 11 b2 12 b1 13 a1 14 b3 15 b2 - - Time after variat. SCF: 0.3 - Time prior to 1st pass: 0.3 - - Integral file = ./tddftvem_ch4_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655959 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.471D+04 #integrals = 1.809D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.01 26014502 - Stack Space remaining (MW): 26.21 26214060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO gas phase - d= 0,ls=0.0,diis 1 -40.1296946614 -5.26D+01 5.05D-03 5.76D-02 0.4 - d= 0,ls=0.0,diis 2 -40.1393731772 -9.68D-03 1.43D-03 4.17D-03 0.4 - d= 0,ls=0.0,diis 3 -40.1401323405 -7.59D-04 5.28D-04 5.31D-04 0.5 - d= 0,ls=0.0,diis 4 -40.1402244645 -9.21D-05 1.26D-04 7.99D-06 0.6 - d= 0,ls=0.0,diis 5 -40.1402265329 -2.07D-06 2.43D-05 1.49D-07 0.7 - d= 0,ls=0.0,diis 6 -40.1402265953 -6.24D-08 2.44D-06 2.51D-09 0.7 - d= 0,ls=0.0,diis 7 -40.1402265962 -9.34D-10 3.86D-07 4.94D-11 0.8 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.01 26013158 - Stack Space remaining (MW): 26.21 26214060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -40.1402837050 -5.71D-05 7.94D-04 3.05D-04 0.9 - d= 0,ls=0.0,diis 2 -40.1403588835 -7.52D-05 2.81D-04 4.30D-05 1.0 - d= 0,ls=0.0,diis 3 -40.1403671906 -8.31D-06 1.15D-04 4.15D-06 1.1 - d= 0,ls=0.0,diis 4 -40.1403684993 -1.31D-06 2.38D-05 1.46D-07 1.3 - d= 0,ls=0.0,diis 5 -40.1403685454 -4.60D-08 1.15D-06 1.13D-09 1.4 - d= 0,ls=0.0,diis 6 -40.1403685457 -3.25D-10 2.44D-07 3.67D-11 1.5 - - - Total DFT energy = -40.140368545698 - One electron energy = -77.790839561539 - Coulomb energy = 31.615083817611 - Exchange-Corr. energy = -6.448628232628 - Nuclear repulsion energy = 12.448070195558 - - COSMO energy = 0.035945235302 - - Numeric. integr. density = 0.000000000000 - - Total iterative time = 1.2s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in gas = -40.140226596222 - internal energy in solvent = -40.140135985268 - delta internal energy = 0.000090610954 ( 0.06 kcal/mol) - total free energy in solvent = -40.141554782070 - polarization energy contribution = -0.001418796802 ( -0.89 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -40.140368545698 - G(SMD-CDS) energy contribution = 0.001186236372 ( 0.74 kcal/mol) - 1 M fixed-concentration free energy of solvation = -0.000141949476 ( -0.09 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 2.0 2.0 - b1 1.0 1.0 - b2 1.0 1.0 - b3 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.125613D+01 Symmetry=a1 - MO Center= 1.6D-18, 6.5D-18, -4.9D-18, r^2= 2.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.990889 1 C s 2 0.035770 1 C s - - Vector 2 Occ=2.000000D+00 E=-9.019787D-01 Symmetry=a1 - MO Center= 3.2D-16, 6.6D-15, 1.6D-15, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.479397 1 C s 1 -0.242331 1 C s - 3 0.216264 1 C s 15 0.166288 2 H s - 20 0.166288 3 H s 25 0.166288 4 H s - 30 0.166288 5 H s - - Vector 3 Occ=2.000000D+00 E=-5.591738D-01 Symmetry=b1 - MO Center= 7.9D-18, -1.5D-17, -1.7D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.411078 1 C pz 15 0.223330 2 H s - 20 0.223330 3 H s 25 -0.223330 4 H s - 30 -0.223330 5 H s 9 0.194215 1 C pz - 16 0.086625 2 H s 21 0.086625 3 H s - 26 -0.086625 4 H s 31 -0.086625 5 H s - - Vector 4 Occ=2.000000D+00 E=-5.278881D-01 Symmetry=b2 - MO Center= -2.5D-17, -3.7D-15, 7.1D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.414962 1 C py 15 0.220696 2 H s - 20 -0.220696 3 H s 25 0.220696 4 H s - 30 -0.220696 5 H s 8 0.217066 1 C py - 16 0.096690 2 H s 21 -0.096690 3 H s - 26 0.096690 4 H s 31 -0.096690 5 H s - - Vector 5 Occ=2.000000D+00 E=-4.837934D-01 Symmetry=b3 - MO Center= -4.2D-16, 2.5D-17, -7.0D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.417965 1 C px 7 0.248837 1 C px - 15 0.218751 2 H s 20 -0.218751 3 H s - 25 -0.218751 4 H s 30 0.218751 5 H s - 16 0.113846 2 H s 21 -0.113846 3 H s - 26 -0.113846 4 H s 31 0.113846 5 H s - - Vector 6 Occ=0.000000D+00 E= 1.774224D-01 Symmetry=a1 - MO Center= -1.6D-13, 2.8D-14, -3.8D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.735809 1 C s 16 -1.020477 2 H s - 21 -1.020477 3 H s 26 -1.020477 4 H s - 31 -1.020477 5 H s 2 0.145226 1 C s - 1 -0.138658 1 C s - - Vector 7 Occ=0.000000D+00 E= 2.476744D-01 Symmetry=b3 - MO Center= 1.3D-13, 1.6D-16, 9.1D-17, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.136073 1 C px 16 -1.028894 2 H s - 21 1.028894 3 H s 26 1.028894 4 H s - 31 -1.028894 5 H s 4 0.304299 1 C px - 15 -0.089026 2 H s 20 0.089026 3 H s - 25 0.089026 4 H s 30 -0.089026 5 H s - - Vector 8 Occ=0.000000D+00 E= 2.614630D-01 Symmetry=b1 - MO Center= 3.5D-16, -1.1D-15, 4.0D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.403602 1 C pz 16 -1.166109 2 H s - 21 -1.166109 3 H s 26 1.166109 4 H s - 31 1.166109 5 H s 6 0.305973 1 C pz - - Vector 9 Occ=0.000000D+00 E= 2.622283D-01 Symmetry=b2 - MO Center= -2.6D-15, -3.5D-14, -4.0D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.308946 1 C py 16 -1.147090 2 H s - 21 1.147090 3 H s 26 -1.147090 4 H s - 31 1.147090 5 H s 5 0.310939 1 C py - 15 -0.035548 2 H s 20 0.035548 3 H s - 25 -0.035548 4 H s 30 0.035548 5 H s - - Vector 10 Occ=0.000000D+00 E= 5.601982D-01 Symmetry=b3 - MO Center= 3.7D-14, -6.6D-16, 1.3D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.708211 1 C px 15 -0.509047 2 H s - 20 0.509047 3 H s 25 0.509047 4 H s - 30 -0.509047 5 H s 16 0.454252 2 H s - 21 -0.454252 3 H s 26 -0.454252 4 H s - 31 0.454252 5 H s 4 -0.322908 1 C px - - Vector 11 Occ=0.000000D+00 E= 6.103431D-01 Symmetry=b2 - MO Center= -4.2D-15, 4.4D-14, -2.2D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.147027 1 C py 15 -0.531002 2 H s - 20 0.531002 3 H s 25 -0.531002 4 H s - 30 0.531002 5 H s 5 -0.295779 1 C py - 16 0.118126 2 H s 21 -0.118126 3 H s - 26 0.118126 4 H s 31 -0.118126 5 H s - - Vector 12 Occ=0.000000D+00 E= 6.603445D-01 Symmetry=b1 - MO Center= -7.5D-16, 9.9D-15, -1.6D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.527489 1 C pz 15 -0.542470 2 H s - 20 -0.542470 3 H s 25 0.542470 4 H s - 30 0.542470 5 H s 6 -0.315011 1 C pz - 16 -0.107295 2 H s 21 -0.107295 3 H s - 26 0.107295 4 H s 31 0.107295 5 H s - - Vector 13 Occ=0.000000D+00 E= 8.117554D-01 Symmetry=a1 - MO Center= -2.2D-13, -6.7D-14, -1.3D-13, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.973480 1 C s 2 -1.839318 1 C s - 16 -1.024820 2 H s 21 -1.024820 3 H s - 26 -1.024820 4 H s 31 -1.024820 5 H s - 15 0.345103 2 H s 20 0.345103 3 H s - 25 0.345103 4 H s 30 0.345103 5 H s - - Vector 14 Occ=0.000000D+00 E= 8.650608D-01 Symmetry=b3 - MO Center= 5.3D-14, -6.2D-14, -2.2D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.402818 1 C px 4 -0.976775 1 C px - 16 -0.906350 2 H s 21 0.906350 3 H s - 26 0.906350 4 H s 31 -0.906350 5 H s - 15 0.320114 2 H s 20 -0.320114 3 H s - 25 -0.320114 4 H s 30 0.320114 5 H s - - Vector 15 Occ=0.000000D+00 E= 8.835463D-01 Symmetry=b2 - MO Center= 5.5D-13, 3.2D-14, 2.1D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.533753 1 C py 5 -0.967630 1 C py - 16 -0.932565 2 H s 21 0.932565 3 H s - 26 -0.932565 4 H s 31 0.932565 5 H s - 15 0.320695 2 H s 20 -0.320695 3 H s - 25 0.320695 4 H s 30 -0.320695 5 H s - - Vector 16 Occ=0.000000D+00 E= 8.889517D-01 Symmetry=b1 - MO Center= -5.5D-13, 5.3D-14, -1.9D-12, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.550968 1 C pz 6 -0.945970 1 C pz - 16 -0.915871 2 H s 21 -0.915871 3 H s - 26 0.915871 4 H s 31 0.915871 5 H s - 15 0.330039 2 H s 20 0.330039 3 H s - 25 -0.330039 4 H s 30 -0.330039 5 H s - - Vector 17 Occ=0.000000D+00 E= 8.891493D-01 Symmetry=a1 - MO Center= 1.5D-13, 3.4D-15, 2.0D-12, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.907778 1 C s 2 -1.275121 1 C s - 15 -0.639049 2 H s 20 -0.639049 3 H s - 25 -0.639049 4 H s 30 -0.639049 5 H s - 16 -0.538839 2 H s 21 -0.538839 3 H s - 26 -0.538839 4 H s 31 -0.538839 5 H s - - Vector 18 Occ=0.000000D+00 E= 1.309984D+00 Symmetry=a1 - MO Center= -3.6D-15, 2.6D-16, 3.9D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.723989 1 C s 12 0.332871 1 C d 0 - 18 -0.276015 2 H py 23 0.276015 3 H py - 28 -0.276015 4 H py 33 0.276015 5 H py - 2 -0.269959 1 C s 19 0.241239 2 H pz - 24 0.241239 3 H pz 29 -0.241239 4 H pz - - Vector 19 Occ=0.000000D+00 E= 1.425248D+00 Symmetry=a1 - MO Center= -2.2D-15, -1.5D-15, 4.3D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.970891 1 C s 2 -0.375552 1 C s - 14 -0.374539 1 C d 2 17 -0.343799 2 H px - 22 0.343799 3 H px 27 0.343799 4 H px - 32 -0.343799 5 H px 12 0.169189 1 C d 0 - 16 -0.160201 2 H s 21 -0.160201 3 H s - - Vector 20 Occ=0.000000D+00 E= 1.709891D+00 Symmetry=b2 - MO Center= -9.9D-14, -2.5D-15, 4.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.400584 1 C py 17 0.346763 2 H px - 22 0.346763 3 H px 27 -0.346763 4 H px - 32 -0.346763 5 H px 19 -0.304928 2 H pz - 24 0.304928 3 H pz 29 0.304928 4 H pz - 34 -0.304928 5 H pz 13 -0.191890 1 C d 1 - - Vector 21 Occ=0.000000D+00 E= 1.720676D+00 Symmetry=b1 - MO Center= 9.5D-14, -3.6D-15, 6.1D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.367064 2 H px 22 -0.367064 3 H px - 27 0.367064 4 H px 32 -0.367064 5 H px - 18 -0.326452 2 H py 23 0.326452 3 H py - 28 0.326452 4 H py 33 -0.326452 5 H py - 9 0.286501 1 C pz 10 0.126449 1 C d -2 - - Vector 22 Occ=0.000000D+00 E= 1.780260D+00 Symmetry=b3 - MO Center= 5.2D-16, 4.7D-15, -8.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.356365 2 H pz 24 0.356365 3 H pz - 29 -0.356365 4 H pz 34 0.356365 5 H pz - 18 0.334641 2 H py 23 0.334641 3 H py - 28 -0.334641 4 H py 33 -0.334641 5 H py - 7 0.191014 1 C px 17 -0.114864 2 H px - - Vector 23 Occ=0.000000D+00 E= 1.957674D+00 Symmetry=b3 - MO Center= 7.3D-16, 1.6D-15, 4.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.519569 1 C px 17 -0.430506 2 H px - 22 -0.430506 3 H px 27 -0.430506 4 H px - 32 -0.430506 5 H px 11 0.307988 1 C d -1 - 4 -0.207349 1 C px 15 -0.201261 2 H s - 20 0.201261 3 H s 25 0.201261 4 H s - - Vector 24 Occ=0.000000D+00 E= 1.963634D+00 Symmetry=b1 - MO Center= -1.2D-14, -8.9D-15, 2.0D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.094465 1 C pz 19 -0.458895 2 H pz - 24 -0.458895 3 H pz 29 -0.458895 4 H pz - 34 -0.458895 5 H pz 10 0.305879 1 C d -2 - 6 -0.293123 1 C pz 15 -0.290332 2 H s - 20 -0.290332 3 H s 25 0.290332 4 H s - - Vector 25 Occ=0.000000D+00 E= 2.004311D+00 Symmetry=b2 - MO Center= 1.8D-15, -5.4D-15, -1.4D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.746891 1 C py 18 -0.443853 2 H py - 23 -0.443853 3 H py 28 -0.443853 4 H py - 33 -0.443853 5 H py 13 -0.296583 1 C d 1 - 5 -0.253098 1 C py 15 -0.216864 2 H s - 20 0.216864 3 H s 25 -0.216864 4 H s - - Vector 26 Occ=0.000000D+00 E= 2.270562D+00 Symmetry=b1 - MO Center= 7.7D-15, 6.0D-15, -2.8D-15, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.735226 1 C pz 6 0.497447 1 C pz - 10 -0.454495 1 C d -2 17 0.381105 2 H px - 22 -0.381105 3 H px 27 0.381105 4 H px - 32 -0.381105 5 H px 18 0.358686 2 H py - 23 -0.358686 3 H py 28 -0.358686 4 H py - - Vector 27 Occ=0.000000D+00 E= 2.296481D+00 Symmetry=b3 - MO Center= -5.9D-15, -3.4D-17, 1.1D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.684862 1 C px 4 0.402352 1 C px - 18 0.365546 2 H py 19 0.364276 2 H pz - 23 0.365546 3 H py 24 -0.364276 3 H pz - 28 -0.365546 4 H py 29 0.364276 4 H pz - 33 -0.365546 5 H py 34 -0.364276 5 H pz - - Vector 28 Occ=0.000000D+00 E= 2.316645D+00 Symmetry=b2 - MO Center= 6.3D-15, 2.7D-15, -1.0D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.768914 1 C py 5 0.447166 1 C py - 17 0.380961 2 H px 22 0.380961 3 H px - 27 -0.380961 4 H px 32 -0.380961 5 H px - 13 0.373632 1 C d 1 19 0.369889 2 H pz - 24 -0.369889 3 H pz 29 -0.369889 4 H pz - - Vector 29 Occ=0.000000D+00 E= 2.540045D+00 Symmetry=a1 - MO Center= 6.0D-15, 5.7D-16, -2.8D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.769869 1 C s 14 0.578047 1 C d 2 - 3 0.518625 1 C s 19 0.404687 2 H pz - 24 0.404687 3 H pz 29 -0.404687 4 H pz - 34 -0.404687 5 H pz 12 -0.359370 1 C d 0 - 18 0.336324 2 H py 23 -0.336324 3 H py - - Vector 30 Occ=0.000000D+00 E= 2.722421D+00 Symmetry=a1 - MO Center= 9.1D-16, -1.1D-15, -1.6D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.798553 1 C d 2 12 0.559143 1 C d 0 - 3 -0.481562 1 C s 2 -0.424655 1 C s - 19 -0.366202 2 H pz 24 -0.366202 3 H pz - 29 0.366202 4 H pz 34 0.366202 5 H pz - 17 -0.232172 2 H px 22 0.232172 3 H px - - Vector 31 Occ=0.000000D+00 E= 2.849017D+00 Symmetry=a1 - MO Center= -2.5D-15, 7.9D-17, -8.6D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.055100 1 C s 2 0.866467 1 C s - 12 0.857485 1 C d 0 17 0.425170 2 H px - 22 -0.425170 3 H px 27 -0.425170 4 H px - 32 0.425170 5 H px 18 0.382543 2 H py - 23 -0.382543 3 H py 28 0.382543 4 H py - - Vector 32 Occ=0.000000D+00 E= 3.031221D+00 Symmetry=b1 - MO Center= -1.4D-14, 7.1D-15, 1.5D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.162365 1 C d -2 6 0.893723 1 C pz - 9 0.792872 1 C pz 15 -0.517552 2 H s - 20 -0.517552 3 H s 25 0.517552 4 H s - 30 0.517552 5 H s 19 0.412943 2 H pz - 24 0.412943 3 H pz 29 0.412943 4 H pz - - Vector 33 Occ=0.000000D+00 E= 3.103801D+00 Symmetry=b2 - MO Center= 1.6D-14, -8.2D-16, 7.6D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.239129 1 C d 1 5 -0.810118 1 C py - 8 -0.604114 1 C py 15 0.492562 2 H s - 20 -0.492562 3 H s 25 0.492562 4 H s - 30 -0.492562 5 H s 19 -0.427463 2 H pz - 24 0.427463 3 H pz 29 0.427463 4 H pz - - Vector 34 Occ=0.000000D+00 E= 3.263043D+00 Symmetry=b3 - MO Center= 5.9D-15, -8.0D-15, -7.6D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.399972 1 C d -1 4 0.694889 1 C px - 15 -0.500314 2 H s 20 0.500314 3 H s - 25 0.500314 4 H s 30 -0.500314 5 H s - 19 0.402806 2 H pz 24 -0.402806 3 H pz - 29 0.402806 4 H pz 34 -0.402806 5 H pz - - ------------------------------------------------------------- -EAF file 0: "./tddftvem_ch4_opt.aoints.0" size=524288 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 1 12 0 0 0 - data(b): 5.24e+05 6.29e+06 0.00e+00 0.00e+00 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 15.233355525329 0.000000000000 0.000000000000 - 0.000000000000 13.126490310767 0.000000000000 - 0.000000000000 0.000000000000 11.540816163067 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -6.982966 -5.831659 -5.831659 4.680352 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -6.355335 -6.563097 -6.563097 6.770859 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.841251 -7.092736 -7.092736 8.344221 - - - Parallel integral file used 5 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - General Information - ------------------- - No. of orbitals : 68 - Alpha orbitals : 34 - Beta orbitals : 34 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 34 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-08 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.00 - - TDDFT Information - ----------------- - Calculation type : CIS - Wavefunction type : Restricted singlets - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 1.08170603 1.30104369 1.44431829 1.200 - 3 -1.08170603 -1.30104369 1.44431829 1.200 - 4 -1.08170603 1.30104369 -1.44431829 1.200 - 5 1.08170603 -1.30104369 -1.44431829 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 84, 0 ) 0 - 2 ( 61, 0 ) 0 - 3 ( 61, 0 ) 0 - 4 ( 61, 0 ) 0 - 5 ( 61, 0 ) 0 - number of -cosmo- surface points = 328 - molecular surface = 52.799 angstrom**2 - molecular volume = 26.266 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.744 - SMD-CDS SASA (angstrom**2) = 73.531 - - - Memory Information - ------------------ - Available GA space size is 104855460 doubles - Available MA space size is 52424132 doubles - Length of a trial vector is 145 - Estimated peak GA usage is 1839861 doubles - Estimated peak MA usage is 600 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 5 6 b3 -0.484 0.177 17.993 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.73E-01 0.10+100 0.1 - 2 2 0 0.20E-01 0.10E-01 0.1 - 3 3 0 0.12E-01 0.97E-03 0.1 - 4 4 0 0.23E-02 0.11E-03 0.1 - 5 5 0 0.78E-03 0.39E-05 0.1 - 6 6 0 0.48E-03 0.60E-06 0.1 - 7 7 1 0.74E-04 0.64E-07 0.1 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state a1 -40.140368545698 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3 0.402525879 a.u. 10.9533 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.95881 Y 0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ -1.82690 ZZ -0.00000 - Dipole Oscillator Strength 0.2466998173 - Electric Quadrupole 0.0000011592 - Magnetic Dipole 0.0000000045 - Total Oscillator Strength 0.2467009810 - - Occ. 3 b1 --- Virt. 9 b2 -0.09987 - Occ. 4 b2 --- Virt. 8 b1 -0.14283 - Occ. 5 b3 --- Virt. 6 a1 -0.97818 - Occ. 5 b3 --- Virt. 13 a1 0.09522 - - Target root = 1 - Target symmetry = none - Ground state energy = -40.140368545698 - Excitation energy = 0.402525879198 - Excited state energy = -39.737842666499 - - stored tddft:energy -39.73784266649937 - fn_civecs: ./tddftvem_ch4_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_ch4_opt.civecs_single - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_ch4_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 1.08170603 1.30104369 1.44431829 1.200 - 3 -1.08170603 -1.30104369 1.44431829 1.200 - 4 -1.08170603 1.30104369 -1.44431829 1.200 - 5 1.08170603 -1.30104369 -1.44431829 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 84, 0 ) 0 - 2 ( 61, 0 ) 0 - 3 ( 61, 0 ) 0 - 4 ( 61, 0 ) 0 - 5 ( 61, 0 ) 0 - number of -cosmo- surface points = 328 - molecular surface = 52.799 angstrom**2 - molecular volume = 26.266 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.744 - SMD-CDS SASA (angstrom**2) = 73.531 - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 2.5s wall: 2.5s - - nroot: 1 -TDDFT Energy Check( 1) = 0.40252587919843 - - -Iterative solution of linear equations - No. of variables 145 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-04 - Start time 2.9 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 8.96D-02 3.0 - 2 2 1.08D-02 3.1 - 3 3 1.28D-03 3.2 - 4 4 1.79D-04 3.3 - 5 5 2.15D-05 3.4 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 -0.000000 - 1 0 1 0 -0.000000 - 1 0 0 1 0.000000 - - 2 2 0 0 -8.190382 - 2 1 1 0 0.000000 - 2 1 0 1 -0.000000 - 2 0 2 0 -9.555395 - 2 0 1 1 -0.000000 - 2 0 0 2 -9.962613 - - - No. of electrons (tr(P*S)): 0.1000000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #1 - (1) GS equilibrium total free energy = -40.1415547821 - (2) GS polarization free energy = -0.0014187968 ( -0.0386 eV) - (3) GSRF ES total free energy = -39.7390289029 - (4) GSRF ES polarization free energy = 0.0023827227 ( 0.0648 eV) - (5) GSRF excitation energy (3) - (1) = 0.4025258792 ( 10.9533 eV) - (6) cGSRF ES total free energy = -39.7405608440 - (7) cGSRF ES polarization free energy = 0.0008507816 ( 0.0232 eV) - (8) fast polarization component of (7) = -0.0003837006 ( -0.0104 eV) - (9) 1/2 * delV * delQdyn term = -0.0015319411 ( -0.0417 eV) - (10) cGSRF excitation energy (6) - (1) = 0.4009939381 ( 10.9116 eV) - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 c 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 - 2 h 1.081706 1.301044 1.444318 0.024440 -0.008714 -0.002793 - 3 h -1.081706 -1.301044 1.444318 -0.024440 0.008714 -0.002793 - 4 h -1.081706 1.301044 -1.444318 -0.024440 -0.008714 0.002793 - 5 h 1.081706 -1.301044 -1.444318 0.024440 0.008714 0.002793 - - TDDFT Gradient time cpu: 1.3s wall: 1.3s - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - c def2-svp 6 14 3s2p1d - h def2-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - a1 10 - b1 8 - b2 8 - b3 8 - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 20.49 - screen = (eps-1)/(eps ) = 0.95120 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 1.08170603 1.30104369 1.44431829 1.200 - 3 -1.08170603 -1.30104369 1.44431829 1.200 - 4 -1.08170603 1.30104369 -1.44431829 1.200 - 5 1.08170603 -1.30104369 -1.44431829 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 84, 0 ) 0 - 2 ( 61, 0 ) 0 - 3 ( 61, 0 ) 0 - 4 ( 61, 0 ) 0 - 5 ( 61, 0 ) 0 - number of -cosmo- surface points = 328 - molecular surface = 52.799 angstrom**2 - molecular volume = 26.266 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 6.000 1.850 - 2 1.000 1.200 - 3 1.000 1.200 - 4 1.000 1.200 - 5 1.000 1.200 - ...... end of -cosmo- initialization ...... - - - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.744 - SMD-CDS SASA (angstrom**2) = 73.531 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 34 - number of shells: 18 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.000 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 b1 3 b2 4 b3 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 b2 5 b3 - 6 a1 7 b3 8 b1 9 b2 10 b3 - 11 b2 12 b1 13 a1 14 b3 15 b2 - - Time after variat. SCF: 3.8 - Time prior to 1st pass: 3.8 - - Integral file = ./tddftvem_ch4_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.471D+04 #integrals = 1.809D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.01 26013238 - Stack Space remaining (MW): 26.21 26214060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0 1 -40.1394525641 -5.26D+01 3.30D-17 3.9 - d= 0,ls=0.0 2 -40.1394525641 -3.55D-14 2.99D-17 4.0 - - - Total DFT energy = -40.139452564099 - One electron energy = -77.767960397762 - Coulomb energy = 31.615084715191 - Exchange-Corr. energy = -6.448628093823 - Nuclear repulsion energy = 12.448070195558 - - COSMO energy = 0.013981016737 - - Numeric. integr. density = 0.000000000000 - - Total iterative time = 0.2s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 2.0 2.0 - b1 1.0 1.0 - b2 1.0 1.0 - b3 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.125316D+01 Symmetry=a1 - MO Center= 1.6D-18, 6.5D-18, -4.9D-18, r^2= 2.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.990889 1 C s 2 0.035770 1 C s - - Vector 2 Occ=2.000000D+00 E=-8.995590D-01 Symmetry=a1 - MO Center= -5.3D-19, 1.1D-17, -1.1D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.479397 1 C s 1 -0.242331 1 C s - 3 0.216264 1 C s 15 0.166288 2 H s - 20 0.166288 3 H s 25 0.166288 4 H s - 30 0.166288 5 H s - - Vector 3 Occ=2.000000D+00 E=-5.579793D-01 Symmetry=b1 - MO Center= 5.4D-18, -3.2D-17, 4.3D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.411078 1 C pz 15 0.223330 2 H s - 20 0.223330 3 H s 25 -0.223330 4 H s - 30 -0.223330 5 H s 9 0.194215 1 C pz - 16 0.086625 2 H s 21 0.086625 3 H s - 26 -0.086625 4 H s 31 -0.086625 5 H s - - Vector 4 Occ=2.000000D+00 E=-5.262455D-01 Symmetry=b2 - MO Center= -2.3D-17, 3.0D-15, 7.0D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.414962 1 C py 15 0.220696 2 H s - 20 -0.220696 3 H s 25 0.220696 4 H s - 30 -0.220696 5 H s 8 0.217066 1 C py - 16 0.096690 2 H s 21 -0.096690 3 H s - 26 0.096690 4 H s 31 -0.096690 5 H s - - Vector 5 Occ=2.000000D+00 E=-4.805799D-01 Symmetry=b3 - MO Center= -3.6D-17, -6.1D-18, -7.1D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.417965 1 C px 7 0.248837 1 C px - 15 0.218751 2 H s 20 -0.218751 3 H s - 25 -0.218751 4 H s 30 0.218751 5 H s - 16 0.113846 2 H s 21 -0.113846 3 H s - 26 -0.113846 4 H s 31 0.113846 5 H s - - Vector 6 Occ=0.000000D+00 E= 1.764731D-01 Symmetry=a1 - MO Center= -2.7D-17, -2.2D-15, -5.8D-16, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.735809 1 C s 16 -1.020477 2 H s - 21 -1.020477 3 H s 26 -1.020477 4 H s - 31 -1.020477 5 H s 2 0.145226 1 C s - 1 -0.138658 1 C s - - Vector 7 Occ=0.000000D+00 E= 2.469902D-01 Symmetry=b3 - MO Center= -7.6D-16, -7.6D-17, 8.6D-17, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.136073 1 C px 16 -1.028894 2 H s - 21 1.028894 3 H s 26 1.028894 4 H s - 31 -1.028894 5 H s 4 0.304299 1 C px - 15 -0.089026 2 H s 20 0.089026 3 H s - 25 0.089026 4 H s 30 -0.089026 5 H s - - Vector 8 Occ=0.000000D+00 E= 2.609608D-01 Symmetry=b1 - MO Center= 6.6D-16, 8.8D-16, 2.0D-15, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.403602 1 C pz 16 -1.166109 2 H s - 21 -1.166109 3 H s 26 1.166109 4 H s - 31 1.166109 5 H s 6 0.305973 1 C pz - - Vector 9 Occ=0.000000D+00 E= 2.620126D-01 Symmetry=b2 - MO Center= -2.0D-15, 2.2D-15, -4.7D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.308946 1 C py 16 -1.147090 2 H s - 21 1.147090 3 H s 26 -1.147090 4 H s - 31 1.147090 5 H s 5 0.310939 1 C py - 15 -0.035548 2 H s 20 0.035548 3 H s - 25 -0.035548 4 H s 30 0.035548 5 H s - - Vector 10 Occ=0.000000D+00 E= 5.645588D-01 Symmetry=b3 - MO Center= 1.7D-14, -6.5D-16, 1.3D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.708211 1 C px 15 -0.509047 2 H s - 20 0.509047 3 H s 25 0.509047 4 H s - 30 -0.509047 5 H s 16 0.454252 2 H s - 21 -0.454252 3 H s 26 -0.454252 4 H s - 31 0.454252 5 H s 4 -0.322908 1 C px - - Vector 11 Occ=0.000000D+00 E= 6.121678D-01 Symmetry=b2 - MO Center= -4.4D-15, 3.6D-14, -2.4D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.147027 1 C py 15 -0.531002 2 H s - 20 0.531002 3 H s 25 -0.531002 4 H s - 30 0.531002 5 H s 5 -0.295779 1 C py - 16 0.118126 2 H s 21 -0.118126 3 H s - 26 0.118126 4 H s 31 -0.118126 5 H s - - Vector 12 Occ=0.000000D+00 E= 6.616170D-01 Symmetry=b1 - MO Center= 7.3D-15, 3.7D-15, 2.8D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.527489 1 C pz 15 -0.542470 2 H s - 20 -0.542470 3 H s 25 0.542470 4 H s - 30 0.542470 5 H s 6 -0.315011 1 C pz - 16 -0.107295 2 H s 21 -0.107295 3 H s - 26 0.107295 4 H s 31 0.107295 5 H s - - Vector 13 Occ=0.000000D+00 E= 8.127161D-01 Symmetry=a1 - MO Center= -2.2D-13, -6.7D-14, -1.0D-13, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.973480 1 C s 2 -1.839318 1 C s - 16 -1.024820 2 H s 21 -1.024820 3 H s - 26 -1.024820 4 H s 31 -1.024820 5 H s - 15 0.345103 2 H s 20 0.345103 3 H s - 25 0.345103 4 H s 30 0.345103 5 H s - - Vector 14 Occ=0.000000D+00 E= 8.670489D-01 Symmetry=b3 - MO Center= 5.2D-14, -5.6D-14, -2.2D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.402818 1 C px 4 -0.976775 1 C px - 16 -0.906350 2 H s 21 0.906350 3 H s - 26 0.906350 4 H s 31 -0.906350 5 H s - 15 0.320114 2 H s 20 -0.320114 3 H s - 25 -0.320114 4 H s 30 0.320114 5 H s - - Vector 15 Occ=0.000000D+00 E= 8.848908D-01 Symmetry=b2 - MO Center= 5.4D-13, 3.1D-14, 2.1D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.533753 1 C py 5 -0.967630 1 C py - 16 -0.932565 2 H s 21 0.932565 3 H s - 26 -0.932565 4 H s 31 0.932565 5 H s - 15 0.320695 2 H s 20 -0.320695 3 H s - 25 0.320695 4 H s 30 -0.320695 5 H s - - Vector 16 Occ=0.000000D+00 E= 8.900788D-01 Symmetry=b1 - MO Center= -5.5D-13, 5.3D-14, 1.0D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.550968 1 C pz 6 -0.945970 1 C pz - 16 -0.915871 2 H s 21 -0.915871 3 H s - 26 0.915871 4 H s 31 0.915871 5 H s - 15 0.330039 2 H s 20 0.330039 3 H s - 25 -0.330039 4 H s 30 -0.330039 5 H s - - Vector 17 Occ=0.000000D+00 E= 8.925031D-01 Symmetry=a1 - MO Center= 1.5D-13, -3.9D-15, 3.1D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.907778 1 C s 2 -1.275121 1 C s - 15 -0.639049 2 H s 20 -0.639049 3 H s - 25 -0.639049 4 H s 30 -0.639049 5 H s - 16 -0.538839 2 H s 21 -0.538839 3 H s - 26 -0.538839 4 H s 31 -0.538839 5 H s - - Vector 18 Occ=0.000000D+00 E= 1.311281D+00 Symmetry=a1 - MO Center= -3.6D-15, 2.9D-16, 1.7D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.723989 1 C s 12 0.332871 1 C d 0 - 18 -0.276015 2 H py 23 0.276015 3 H py - 28 -0.276015 4 H py 33 0.276015 5 H py - 2 -0.269959 1 C s 19 0.241239 2 H pz - 24 0.241239 3 H pz 29 -0.241239 4 H pz - - Vector 19 Occ=0.000000D+00 E= 1.427487D+00 Symmetry=a1 - MO Center= -2.3D-15, -1.3D-15, 2.6D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.970891 1 C s 2 -0.375552 1 C s - 14 -0.374539 1 C d 2 17 -0.343799 2 H px - 22 0.343799 3 H px 27 0.343799 4 H px - 32 -0.343799 5 H px 12 0.169189 1 C d 0 - 16 -0.160201 2 H s 21 -0.160201 3 H s - - Vector 20 Occ=0.000000D+00 E= 1.711127D+00 Symmetry=b2 - MO Center= 8.9D-17, 2.3D-15, -5.6D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.400584 1 C py 17 0.346763 2 H px - 22 0.346763 3 H px 27 -0.346763 4 H px - 32 -0.346763 5 H px 19 -0.304928 2 H pz - 24 0.304928 3 H pz 29 0.304928 4 H pz - 34 -0.304928 5 H pz 13 -0.191890 1 C d 1 - - Vector 21 Occ=0.000000D+00 E= 1.722040D+00 Symmetry=b1 - MO Center= -1.6D-15, -3.6D-15, 2.3D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.367064 2 H px 22 -0.367064 3 H px - 27 0.367064 4 H px 32 -0.367064 5 H px - 18 -0.326452 2 H py 23 0.326452 3 H py - 28 0.326452 4 H py 33 -0.326452 5 H py - 9 0.286501 1 C pz 10 0.126449 1 C d -2 - - Vector 22 Occ=0.000000D+00 E= 1.781051D+00 Symmetry=b3 - MO Center= 3.0D-15, 3.0D-15, -7.8D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.356365 2 H pz 24 0.356365 3 H pz - 29 -0.356365 4 H pz 34 0.356365 5 H pz - 18 0.334641 2 H py 23 0.334641 3 H py - 28 -0.334641 4 H py 33 -0.334641 5 H py - 7 0.191014 1 C px 17 -0.114864 2 H px - - Vector 23 Occ=0.000000D+00 E= 1.959393D+00 Symmetry=b3 - MO Center= 5.7D-16, 2.3D-15, 5.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.519569 1 C px 17 -0.430506 2 H px - 22 -0.430506 3 H px 27 -0.430506 4 H px - 32 -0.430506 5 H px 11 0.307988 1 C d -1 - 4 -0.207349 1 C px 15 -0.201261 2 H s - 20 0.201261 3 H s 25 0.201261 4 H s - - Vector 24 Occ=0.000000D+00 E= 1.964570D+00 Symmetry=b1 - MO Center= -1.5D-14, -6.4D-15, -3.4D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.094465 1 C pz 19 -0.458895 2 H pz - 24 -0.458895 3 H pz 29 -0.458895 4 H pz - 34 -0.458895 5 H pz 10 0.305879 1 C d -2 - 6 -0.293123 1 C pz 15 -0.290332 2 H s - 20 -0.290332 3 H s 25 0.290332 4 H s - - Vector 25 Occ=0.000000D+00 E= 2.005350D+00 Symmetry=b2 - MO Center= 8.1D-16, -2.8D-15, -5.7D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.746891 1 C py 18 -0.443853 2 H py - 23 -0.443853 3 H py 28 -0.443853 4 H py - 33 -0.443853 5 H py 13 -0.296583 1 C d 1 - 5 -0.253098 1 C py 15 -0.216864 2 H s - 20 0.216864 3 H s 25 -0.216864 4 H s - - Vector 26 Occ=0.000000D+00 E= 2.272147D+00 Symmetry=b1 - MO Center= 7.2D-15, 5.1D-15, -4.7D-15, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.735226 1 C pz 6 0.497447 1 C pz - 10 -0.454495 1 C d -2 17 0.381105 2 H px - 22 -0.381105 3 H px 27 0.381105 4 H px - 32 -0.381105 5 H px 18 0.358686 2 H py - 23 -0.358686 3 H py 28 -0.358686 4 H py - - Vector 27 Occ=0.000000D+00 E= 2.297432D+00 Symmetry=b3 - MO Center= -5.5D-15, 3.4D-17, 1.2D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.684862 1 C px 4 0.402352 1 C px - 18 0.365546 2 H py 19 0.364276 2 H pz - 23 0.365546 3 H py 24 -0.364276 3 H pz - 28 -0.365546 4 H py 29 0.364276 4 H pz - 33 -0.365546 5 H py 34 -0.364276 5 H pz - - Vector 28 Occ=0.000000D+00 E= 2.317953D+00 Symmetry=b2 - MO Center= 6.7D-15, 3.2D-15, -1.0D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.768914 1 C py 5 0.447166 1 C py - 17 0.380961 2 H px 22 0.380961 3 H px - 27 -0.380961 4 H px 32 -0.380961 5 H px - 13 0.373632 1 C d 1 19 0.369889 2 H pz - 24 -0.369889 3 H pz 29 -0.369889 4 H pz - - Vector 29 Occ=0.000000D+00 E= 2.541558D+00 Symmetry=a1 - MO Center= 5.9D-15, -2.7D-16, -3.5D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.769869 1 C s 14 0.578047 1 C d 2 - 3 0.518625 1 C s 19 0.404687 2 H pz - 24 0.404687 3 H pz 29 -0.404687 4 H pz - 34 -0.404687 5 H pz 12 -0.359370 1 C d 0 - 18 0.336324 2 H py 23 -0.336324 3 H py - - Vector 30 Occ=0.000000D+00 E= 2.723973D+00 Symmetry=a1 - MO Center= -7.0D-16, -1.1D-15, -2.3D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.798553 1 C d 2 12 0.559143 1 C d 0 - 3 -0.481562 1 C s 2 -0.424655 1 C s - 19 -0.366202 2 H pz 24 -0.366202 3 H pz - 29 0.366202 4 H pz 34 0.366202 5 H pz - 17 -0.232172 2 H px 22 0.232172 3 H px - - Vector 31 Occ=0.000000D+00 E= 2.850514D+00 Symmetry=a1 - MO Center= -2.6D-15, 5.5D-16, -8.6D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.055100 1 C s 2 0.866467 1 C s - 12 0.857485 1 C d 0 17 0.425170 2 H px - 22 -0.425170 3 H px 27 -0.425170 4 H px - 32 0.425170 5 H px 18 0.382543 2 H py - 23 -0.382543 3 H py 28 0.382543 4 H py - - Vector 32 Occ=0.000000D+00 E= 3.032990D+00 Symmetry=b1 - MO Center= -1.4D-14, 7.4D-15, 1.6D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.162365 1 C d -2 6 0.893723 1 C pz - 9 0.792872 1 C pz 15 -0.517552 2 H s - 20 -0.517552 3 H s 25 0.517552 4 H s - 30 0.517552 5 H s 19 0.412943 2 H pz - 24 0.412943 3 H pz 29 0.412943 4 H pz - - Vector 33 Occ=0.000000D+00 E= 3.105523D+00 Symmetry=b2 - MO Center= 1.6D-14, -8.3D-16, 7.4D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.239129 1 C d 1 5 -0.810118 1 C py - 8 -0.604114 1 C py 15 0.492562 2 H s - 20 -0.492562 3 H s 25 0.492562 4 H s - 30 -0.492562 5 H s 19 -0.427463 2 H pz - 24 0.427463 3 H pz 29 0.427463 4 H pz - - Vector 34 Occ=0.000000D+00 E= 3.264476D+00 Symmetry=b3 - MO Center= 5.7D-15, -8.3D-15, -7.5D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.399972 1 C d -1 4 0.694889 1 C px - 15 -0.500314 2 H s 20 0.500314 3 H s - 25 0.500314 4 H s 30 -0.500314 5 H s - 19 0.402806 2 H pz 24 -0.402806 3 H pz - 29 0.402806 4 H pz 34 -0.402806 5 H pz - - ------------------------------------------------------------- -EAF file 0: "./tddftvem_ch4_opt.aoints.0" size=524288 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 1 1 0 0 0 - data(b): 5.24e+05 5.24e+05 0.00e+00 0.00e+00 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 15.233355525329 0.000000000000 0.000000000000 - 0.000000000000 13.126490310767 0.000000000000 - 0.000000000000 0.000000000000 11.540816163067 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -6.982966 -5.831659 -5.831659 4.680352 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -6.355335 -6.563097 -6.563097 6.770859 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.841251 -7.092736 -7.092736 8.344221 - - - Parallel integral file used 5 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - General Information - ------------------- - No. of orbitals : 68 - Alpha orbitals : 34 - Beta orbitals : 34 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 34 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-08 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.00 - - TDDFT Information - ----------------- - Calculation type : CIS - Wavefunction type : Restricted singlets - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 1.08170603 1.30104369 1.44431829 1.200 - 3 -1.08170603 -1.30104369 1.44431829 1.200 - 4 -1.08170603 1.30104369 -1.44431829 1.200 - 5 1.08170603 -1.30104369 -1.44431829 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 84, 0 ) 0 - 2 ( 61, 0 ) 0 - 3 ( 61, 0 ) 0 - 4 ( 61, 0 ) 0 - 5 ( 61, 0 ) 0 - number of -cosmo- surface points = 328 - molecular surface = 52.799 angstrom**2 - molecular volume = 26.266 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.744 - SMD-CDS SASA (angstrom**2) = 73.531 - - - Memory Information - ------------------ - Available GA space size is 104855460 doubles - Available MA space size is 52424132 doubles - Length of a trial vector is 145 - Estimated peak GA usage is 1839861 doubles - Estimated peak MA usage is 600 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 5 6 b3 -0.481 0.176 17.879 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.73E-01 0.10+100 0.1 - 2 2 0 0.20E-01 0.99E-02 0.1 - 3 3 0 0.12E-01 0.94E-03 0.1 - 4 4 0 0.22E-02 0.10E-03 0.1 - 5 5 0 0.76E-03 0.37E-05 0.1 - 6 6 0 0.46E-03 0.57E-06 0.1 - 7 7 1 0.70E-04 0.57E-07 0.1 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state a1 -40.139452564099 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3 0.398461759 a.u. 10.8427 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.95570 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -1.82119 ZZ 0.00000 - Dipole Oscillator Strength 0.2426256746 - Electric Quadrupole 0.0000011174 - Magnetic Dipole 0.0000000045 - Total Oscillator Strength 0.2426267965 - - Occ. 3 b1 --- Virt. 9 b2 -0.09804 - Occ. 4 b2 --- Virt. 8 b1 -0.14045 - Occ. 5 b3 --- Virt. 6 a1 -0.97877 - Occ. 5 b3 --- Virt. 13 a1 0.09500 - - Target root = 1 - Target symmetry = none - Ground state energy = -40.139452564099 - Excitation energy = 0.398461758754 - Excited state energy = -39.740990805345 - - stored tddft:energy -39.74099080534503 - fn_civecs: ./tddftvem_ch4_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_ch4_opt.civecs_single - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_ch4_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 1.08170603 1.30104369 1.44431829 1.200 - 3 -1.08170603 -1.30104369 1.44431829 1.200 - 4 -1.08170603 1.30104369 -1.44431829 1.200 - 5 1.08170603 -1.30104369 -1.44431829 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 84, 0 ) 0 - 2 ( 61, 0 ) 0 - 3 ( 61, 0 ) 0 - 4 ( 61, 0 ) 0 - 5 ( 61, 0 ) 0 - number of -cosmo- surface points = 328 - molecular surface = 52.799 angstrom**2 - molecular volume = 26.266 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.744 - SMD-CDS SASA (angstrom**2) = 73.531 - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 5.0s wall: 5.0s - - nroot: 1 -TDDFT Energy Check( 1) = 0.39846175875403 - - -Iterative solution of linear equations - No. of variables 145 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-04 - Start time 5.4 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 8.99D-02 5.5 - 2 2 1.09D-02 5.6 - 3 3 1.28D-03 5.7 - 4 4 1.83D-04 5.8 - 5 5 2.21D-05 5.9 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 -0.000000 - 1 0 1 0 0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -8.189340 - 2 1 1 0 -0.000000 - 2 1 0 1 0.000000 - 2 0 2 0 -9.555828 - 2 0 1 1 -0.000000 - 2 0 0 2 -9.962792 - - - No. of electrons (tr(P*S)): 0.1000000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #2 - (1) GS equilibrium total free energy = -40.1415547821 - (2) GS polarization free energy = -0.0014187968 ( -0.0386 eV) - (3) GSRF ES total free energy = -39.7390289029 - (4) GSRF ES polarization free energy = 0.0023801098 ( 0.0648 eV) - (5) GSRF excitation energy (3) - (1) = 0.4025258792 ( 10.9533 eV) - (6) VEM ES total free energy = -39.7415617255 - (7) VEM ES polarization free energy = 0.0008488120 ( 0.0231 eV) - (8) fast polarization component of (7) = -0.0003843165 ( -0.0105 eV) - (9) 1/2 * delV * delQdyn term = -0.0015312979 ( -0.0417 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.3999930566 ( 10.8844 eV) - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 c 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 - 2 h 1.081706 1.301044 1.444318 0.024781 -0.008284 -0.002142 - 3 h -1.081706 -1.301044 1.444318 -0.024781 0.008284 -0.002142 - 4 h -1.081706 1.301044 -1.444318 -0.024781 -0.008284 0.002142 - 5 h 1.081706 -1.301044 -1.444318 0.024781 0.008284 0.002142 - - TDDFT Gradient time cpu: 1.3s wall: 1.3s - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - c def2-svp 6 14 3s2p1d - h def2-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - a1 10 - b1 8 - b2 8 - b3 8 - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 20.49 - screen = (eps-1)/(eps ) = 0.95120 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 1.08170603 1.30104369 1.44431829 1.200 - 3 -1.08170603 -1.30104369 1.44431829 1.200 - 4 -1.08170603 1.30104369 -1.44431829 1.200 - 5 1.08170603 -1.30104369 -1.44431829 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 84, 0 ) 0 - 2 ( 61, 0 ) 0 - 3 ( 61, 0 ) 0 - 4 ( 61, 0 ) 0 - 5 ( 61, 0 ) 0 - number of -cosmo- surface points = 328 - molecular surface = 52.799 angstrom**2 - molecular volume = 26.266 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 6.000 1.850 - 2 1.000 1.200 - 3 1.000 1.200 - 4 1.000 1.200 - 5 1.000 1.200 - ...... end of -cosmo- initialization ...... - - - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.744 - SMD-CDS SASA (angstrom**2) = 73.531 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 34 - number of shells: 18 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.000 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 b1 3 b2 4 b3 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 b2 5 b3 - 6 a1 7 b3 8 b1 9 b2 10 b3 - 11 b2 12 b1 13 a1 14 b3 15 b2 - - Time after variat. SCF: 6.3 - Time prior to 1st pass: 6.3 - - Integral file = ./tddftvem_ch4_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.471D+04 #integrals = 1.809D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.01 26013238 - Stack Space remaining (MW): 26.21 26214060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0 1 -40.1394531937 -5.26D+01 2.99D-17 6.4 - d= 0,ls=0.0 2 -40.1394531937 0.00D+00 2.99D-17 6.5 - - - Total DFT energy = -40.139453193679 - One electron energy = -77.767991325097 - Coulomb energy = 31.615084715191 - Exchange-Corr. energy = -6.448628093823 - Nuclear repulsion energy = 12.448070195558 - - COSMO energy = 0.014011314492 - - Numeric. integr. density = 0.000000000000 - - Total iterative time = 0.2s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 2.0 2.0 - b1 1.0 1.0 - b2 1.0 1.0 - b3 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.125316D+01 Symmetry=a1 - MO Center= 1.6D-18, 6.5D-18, -4.9D-18, r^2= 2.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.990889 1 C s 2 0.035770 1 C s - - Vector 2 Occ=2.000000D+00 E=-8.995624D-01 Symmetry=a1 - MO Center= -5.3D-19, 1.1D-17, -1.1D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.479397 1 C s 1 -0.242331 1 C s - 3 0.216264 1 C s 15 0.166288 2 H s - 20 0.166288 3 H s 25 0.166288 4 H s - 30 0.166288 5 H s - - Vector 3 Occ=2.000000D+00 E=-5.579822D-01 Symmetry=b1 - MO Center= 5.4D-18, -3.2D-17, 4.3D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.411078 1 C pz 15 0.223330 2 H s - 20 0.223330 3 H s 25 -0.223330 4 H s - 30 -0.223330 5 H s 9 0.194215 1 C pz - 16 0.086625 2 H s 21 0.086625 3 H s - 26 -0.086625 4 H s 31 -0.086625 5 H s - - Vector 4 Occ=2.000000D+00 E=-5.262488D-01 Symmetry=b2 - MO Center= -2.3D-17, 3.0D-15, 7.0D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.414962 1 C py 15 0.220696 2 H s - 20 -0.220696 3 H s 25 0.220696 4 H s - 30 -0.220696 5 H s 8 0.217066 1 C py - 16 0.096690 2 H s 21 -0.096690 3 H s - 26 0.096690 4 H s 31 -0.096690 5 H s - - Vector 5 Occ=2.000000D+00 E=-4.805817D-01 Symmetry=b3 - MO Center= -3.6D-17, -2.3D-17, -7.1D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.417965 1 C px 7 0.248837 1 C px - 15 0.218751 2 H s 20 -0.218751 3 H s - 25 -0.218751 4 H s 30 0.218751 5 H s - 16 0.113846 2 H s 21 -0.113846 3 H s - 26 -0.113846 4 H s 31 0.113846 5 H s - - Vector 6 Occ=0.000000D+00 E= 1.764730D-01 Symmetry=a1 - MO Center= 4.7D-17, -2.8D-15, -3.9D-16, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.735809 1 C s 16 -1.020477 2 H s - 21 -1.020477 3 H s 26 -1.020477 4 H s - 31 -1.020477 5 H s 2 0.145226 1 C s - 1 -0.138658 1 C s - - Vector 7 Occ=0.000000D+00 E= 2.469895D-01 Symmetry=b3 - MO Center= 3.8D-16, -1.7D-17, 8.9D-17, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.136073 1 C px 16 -1.028894 2 H s - 21 1.028894 3 H s 26 1.028894 4 H s - 31 -1.028894 5 H s 4 0.304299 1 C px - 15 -0.089026 2 H s 20 0.089026 3 H s - 25 0.089026 4 H s 30 -0.089026 5 H s - - Vector 8 Occ=0.000000D+00 E= 2.609616D-01 Symmetry=b1 - MO Center= 7.0D-16, 7.8D-18, -2.1D-16, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.403602 1 C pz 16 -1.166109 2 H s - 21 -1.166109 3 H s 26 1.166109 4 H s - 31 1.166109 5 H s 6 0.305973 1 C pz - - Vector 9 Occ=0.000000D+00 E= 2.620134D-01 Symmetry=b2 - MO Center= -2.8D-15, 3.6D-15, -4.3D-15, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.308946 1 C py 16 -1.147090 2 H s - 21 1.147090 3 H s 26 -1.147090 4 H s - 31 1.147090 5 H s 5 0.310939 1 C py - 15 -0.035548 2 H s 20 0.035548 3 H s - 25 -0.035548 4 H s 30 0.035548 5 H s - - Vector 10 Occ=0.000000D+00 E= 5.645576D-01 Symmetry=b3 - MO Center= 1.6D-14, -6.0D-16, 1.3D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.708211 1 C px 15 -0.509047 2 H s - 20 0.509047 3 H s 25 0.509047 4 H s - 30 -0.509047 5 H s 16 0.454252 2 H s - 21 -0.454252 3 H s 26 -0.454252 4 H s - 31 0.454252 5 H s 4 -0.322908 1 C px - - Vector 11 Occ=0.000000D+00 E= 6.121629D-01 Symmetry=b2 - MO Center= -4.2D-15, 3.6D-14, -2.3D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.147027 1 C py 15 -0.531002 2 H s - 20 0.531002 3 H s 25 -0.531002 4 H s - 30 0.531002 5 H s 5 -0.295779 1 C py - 16 0.118126 2 H s 21 -0.118126 3 H s - 26 0.118126 4 H s 31 -0.118126 5 H s - - Vector 12 Occ=0.000000D+00 E= 6.616127D-01 Symmetry=b1 - MO Center= 7.4D-15, 3.7D-15, 4.9D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.527489 1 C pz 15 -0.542470 2 H s - 20 -0.542470 3 H s 25 0.542470 4 H s - 30 0.542470 5 H s 6 -0.315011 1 C pz - 16 -0.107295 2 H s 21 -0.107295 3 H s - 26 0.107295 4 H s 31 0.107295 5 H s - - Vector 13 Occ=0.000000D+00 E= 8.127146D-01 Symmetry=a1 - MO Center= 1.1D-14, 6.0D-15, 7.3D-16, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.973480 1 C s 2 -1.839318 1 C s - 16 -1.024820 2 H s 21 -1.024820 3 H s - 26 -1.024820 4 H s 31 -1.024820 5 H s - 15 0.345103 2 H s 20 0.345103 3 H s - 25 0.345103 4 H s 30 0.345103 5 H s - - Vector 14 Occ=0.000000D+00 E= 8.670466D-01 Symmetry=b3 - MO Center= 3.9D-17, 3.3D-17, -2.4D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.402818 1 C px 4 -0.976775 1 C px - 16 -0.906350 2 H s 21 0.906350 3 H s - 26 0.906350 4 H s 31 -0.906350 5 H s - 15 0.320114 2 H s 20 -0.320114 3 H s - 25 -0.320114 4 H s 30 0.320114 5 H s - - Vector 15 Occ=0.000000D+00 E= 8.848885D-01 Symmetry=b2 - MO Center= 1.9D-16, 8.5D-16, -4.2D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.533753 1 C py 5 -0.967630 1 C py - 16 -0.932565 2 H s 21 0.932565 3 H s - 26 -0.932565 4 H s 31 0.932565 5 H s - 15 0.320695 2 H s 20 -0.320695 3 H s - 25 0.320695 4 H s 30 -0.320695 5 H s - - Vector 16 Occ=0.000000D+00 E= 8.900769D-01 Symmetry=b1 - MO Center= -9.6D-16, -3.3D-15, 1.2D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.550968 1 C pz 6 -0.945970 1 C pz - 16 -0.915871 2 H s 21 -0.915871 3 H s - 26 0.915871 4 H s 31 0.915871 5 H s - 15 0.330039 2 H s 20 0.330039 3 H s - 25 -0.330039 4 H s 30 -0.330039 5 H s - - Vector 17 Occ=0.000000D+00 E= 8.924998D-01 Symmetry=a1 - MO Center= -2.8D-14, -4.4D-14, 7.5D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 3.907778 1 C s 2 -1.275121 1 C s - 15 -0.639049 2 H s 20 -0.639049 3 H s - 25 -0.639049 4 H s 30 -0.639049 5 H s - 16 -0.538839 2 H s 21 -0.538839 3 H s - 26 -0.538839 4 H s 31 -0.538839 5 H s - - Vector 18 Occ=0.000000D+00 E= 1.311278D+00 Symmetry=a1 - MO Center= -3.9D-15, 4.5D-16, 1.6D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.723989 1 C s 12 0.332871 1 C d 0 - 18 -0.276015 2 H py 23 0.276015 3 H py - 28 -0.276015 4 H py 33 0.276015 5 H py - 2 -0.269959 1 C s 19 0.241239 2 H pz - 24 0.241239 3 H pz 29 -0.241239 4 H pz - - Vector 19 Occ=0.000000D+00 E= 1.427485D+00 Symmetry=a1 - MO Center= -2.2D-15, -1.6D-15, 2.6D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.970891 1 C s 2 -0.375552 1 C s - 14 -0.374539 1 C d 2 17 -0.343799 2 H px - 22 0.343799 3 H px 27 0.343799 4 H px - 32 -0.343799 5 H px 12 0.169189 1 C d 0 - 16 -0.160201 2 H s 21 -0.160201 3 H s - - Vector 20 Occ=0.000000D+00 E= 1.711125D+00 Symmetry=b2 - MO Center= 1.2D-16, 1.6D-15, -3.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.400584 1 C py 17 0.346763 2 H px - 22 0.346763 3 H px 27 -0.346763 4 H px - 32 -0.346763 5 H px 19 -0.304928 2 H pz - 24 0.304928 3 H pz 29 0.304928 4 H pz - 34 -0.304928 5 H pz 13 -0.191890 1 C d 1 - - Vector 21 Occ=0.000000D+00 E= 1.722038D+00 Symmetry=b1 - MO Center= -1.6D-15, -3.7D-15, 4.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.367064 2 H px 22 -0.367064 3 H px - 27 0.367064 4 H px 32 -0.367064 5 H px - 18 -0.326452 2 H py 23 0.326452 3 H py - 28 0.326452 4 H py 33 -0.326452 5 H py - 9 0.286501 1 C pz 10 0.126449 1 C d -2 - - Vector 22 Occ=0.000000D+00 E= 1.781049D+00 Symmetry=b3 - MO Center= 2.7D-15, 3.0D-15, -8.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.356365 2 H pz 24 0.356365 3 H pz - 29 -0.356365 4 H pz 34 0.356365 5 H pz - 18 0.334641 2 H py 23 0.334641 3 H py - 28 -0.334641 4 H py 33 -0.334641 5 H py - 7 0.191014 1 C px 17 -0.114864 2 H px - - Vector 23 Occ=0.000000D+00 E= 1.959391D+00 Symmetry=b3 - MO Center= 3.6D-16, 2.5D-15, 6.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.519569 1 C px 17 -0.430506 2 H px - 22 -0.430506 3 H px 27 -0.430506 4 H px - 32 -0.430506 5 H px 11 0.307988 1 C d -1 - 4 -0.207349 1 C px 15 -0.201261 2 H s - 20 0.201261 3 H s 25 0.201261 4 H s - - Vector 24 Occ=0.000000D+00 E= 1.964568D+00 Symmetry=b1 - MO Center= -1.5D-14, -5.6D-15, 1.1D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.094465 1 C pz 19 -0.458895 2 H pz - 24 -0.458895 3 H pz 29 -0.458895 4 H pz - 34 -0.458895 5 H pz 10 0.305879 1 C d -2 - 6 -0.293123 1 C pz 15 -0.290332 2 H s - 20 -0.290332 3 H s 25 0.290332 4 H s - - Vector 25 Occ=0.000000D+00 E= 2.005348D+00 Symmetry=b2 - MO Center= 8.6D-16, -3.4D-15, -5.3D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.746891 1 C py 18 -0.443853 2 H py - 23 -0.443853 3 H py 28 -0.443853 4 H py - 33 -0.443853 5 H py 13 -0.296583 1 C d 1 - 5 -0.253098 1 C py 15 -0.216864 2 H s - 20 0.216864 3 H s 25 -0.216864 4 H s - - Vector 26 Occ=0.000000D+00 E= 2.272145D+00 Symmetry=b1 - MO Center= 7.3D-15, 4.7D-15, -5.7D-15, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.735226 1 C pz 6 0.497447 1 C pz - 10 -0.454495 1 C d -2 17 0.381105 2 H px - 22 -0.381105 3 H px 27 0.381105 4 H px - 32 -0.381105 5 H px 18 0.358686 2 H py - 23 -0.358686 3 H py 28 -0.358686 4 H py - - Vector 27 Occ=0.000000D+00 E= 2.297430D+00 Symmetry=b3 - MO Center= -5.6D-15, 2.5D-16, 1.0D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.684862 1 C px 4 0.402352 1 C px - 18 0.365546 2 H py 19 0.364276 2 H pz - 23 0.365546 3 H py 24 -0.364276 3 H pz - 28 -0.365546 4 H py 29 0.364276 4 H pz - 33 -0.365546 5 H py 34 -0.364276 5 H pz - - Vector 28 Occ=0.000000D+00 E= 2.317952D+00 Symmetry=b2 - MO Center= 6.7D-15, 2.7D-15, -1.1D-14, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.768914 1 C py 5 0.447166 1 C py - 17 0.380961 2 H px 22 0.380961 3 H px - 27 -0.380961 4 H px 32 -0.380961 5 H px - 13 0.373632 1 C d 1 19 0.369889 2 H pz - 24 -0.369889 3 H pz 29 -0.369889 4 H pz - - Vector 29 Occ=0.000000D+00 E= 2.541556D+00 Symmetry=a1 - MO Center= 6.0D-15, -2.4D-16, -3.6D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.769869 1 C s 14 0.578047 1 C d 2 - 3 0.518625 1 C s 19 0.404687 2 H pz - 24 0.404687 3 H pz 29 -0.404687 4 H pz - 34 -0.404687 5 H pz 12 -0.359370 1 C d 0 - 18 0.336324 2 H py 23 -0.336324 3 H py - - Vector 30 Occ=0.000000D+00 E= 2.723971D+00 Symmetry=a1 - MO Center= -6.6D-16, -7.4D-16, -2.2D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.798553 1 C d 2 12 0.559143 1 C d 0 - 3 -0.481562 1 C s 2 -0.424655 1 C s - 19 -0.366202 2 H pz 24 -0.366202 3 H pz - 29 0.366202 4 H pz 34 0.366202 5 H pz - 17 -0.232172 2 H px 22 0.232172 3 H px - - Vector 31 Occ=0.000000D+00 E= 2.850512D+00 Symmetry=a1 - MO Center= -2.8D-15, 3.7D-16, -8.6D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.055100 1 C s 2 0.866467 1 C s - 12 0.857485 1 C d 0 17 0.425170 2 H px - 22 -0.425170 3 H px 27 -0.425170 4 H px - 32 0.425170 5 H px 18 0.382543 2 H py - 23 -0.382543 3 H py 28 0.382543 4 H py - - Vector 32 Occ=0.000000D+00 E= 3.032988D+00 Symmetry=b1 - MO Center= -1.4D-14, 7.3D-15, 1.4D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.162365 1 C d -2 6 0.893723 1 C pz - 9 0.792872 1 C pz 15 -0.517552 2 H s - 20 -0.517552 3 H s 25 0.517552 4 H s - 30 0.517552 5 H s 19 0.412943 2 H pz - 24 0.412943 3 H pz 29 0.412943 4 H pz - - Vector 33 Occ=0.000000D+00 E= 3.105521D+00 Symmetry=b2 - MO Center= 1.6D-14, -9.2D-16, 7.6D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.239129 1 C d 1 5 -0.810118 1 C py - 8 -0.604114 1 C py 15 0.492562 2 H s - 20 -0.492562 3 H s 25 0.492562 4 H s - 30 -0.492562 5 H s 19 -0.427463 2 H pz - 24 0.427463 3 H pz 29 0.427463 4 H pz - - Vector 34 Occ=0.000000D+00 E= 3.264473D+00 Symmetry=b3 - MO Center= 6.0D-15, -8.3D-15, -7.6D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.399972 1 C d -1 4 0.694889 1 C px - 15 -0.500314 2 H s 20 0.500314 3 H s - 25 0.500314 4 H s 30 -0.500314 5 H s - 19 0.402806 2 H pz 24 -0.402806 3 H pz - 29 0.402806 4 H pz 34 -0.402806 5 H pz - - ------------------------------------------------------------- -EAF file 0: "./tddftvem_ch4_opt.aoints.0" size=524288 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 1 1 0 0 0 - data(b): 5.24e+05 5.24e+05 0.00e+00 0.00e+00 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 15.233355525329 0.000000000000 0.000000000000 - 0.000000000000 13.126490310767 0.000000000000 - 0.000000000000 0.000000000000 11.540816163067 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -6.982966 -5.831659 -5.831659 4.680352 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -6.355335 -6.563097 -6.563097 6.770859 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.841251 -7.092736 -7.092736 8.344221 - - - Parallel integral file used 5 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - General Information - ------------------- - No. of orbitals : 68 - Alpha orbitals : 34 - Beta orbitals : 34 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 34 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-08 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.00 - - TDDFT Information - ----------------- - Calculation type : CIS - Wavefunction type : Restricted singlets - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 1.08170603 1.30104369 1.44431829 1.200 - 3 -1.08170603 -1.30104369 1.44431829 1.200 - 4 -1.08170603 1.30104369 -1.44431829 1.200 - 5 1.08170603 -1.30104369 -1.44431829 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 84, 0 ) 0 - 2 ( 61, 0 ) 0 - 3 ( 61, 0 ) 0 - 4 ( 61, 0 ) 0 - 5 ( 61, 0 ) 0 - number of -cosmo- surface points = 328 - molecular surface = 52.799 angstrom**2 - molecular volume = 26.266 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.744 - SMD-CDS SASA (angstrom**2) = 73.531 - - - Memory Information - ------------------ - Available GA space size is 104855460 doubles - Available MA space size is 52424132 doubles - Length of a trial vector is 145 - Estimated peak GA usage is 1839861 doubles - Estimated peak MA usage is 600 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 5 6 b3 -0.481 0.176 17.879 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.73E-01 0.10+100 0.1 - 2 2 0 0.20E-01 0.99E-02 0.1 - 3 3 0 0.12E-01 0.94E-03 0.1 - 4 4 0 0.22E-02 0.10E-03 0.1 - 5 5 0 0.76E-03 0.37E-05 0.1 - 6 6 0 0.46E-03 0.57E-06 0.1 - 7 7 1 0.70E-04 0.57E-07 0.1 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state a1 -40.139453193679 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3 0.398463546 a.u. 10.8427 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.95569 Y 0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ -1.82119 ZZ -0.00000 - Dipole Oscillator Strength 0.2426252001 - Electric Quadrupole 0.0000011174 - Magnetic Dipole 0.0000000045 - Total Oscillator Strength 0.2426263220 - - Occ. 3 b1 --- Virt. 9 b2 -0.09804 - Occ. 4 b2 --- Virt. 8 b1 -0.14045 - Occ. 5 b3 --- Virt. 6 a1 -0.97877 - Occ. 5 b3 --- Virt. 13 a1 0.09500 - - Target root = 1 - Target symmetry = none - Ground state energy = -40.139453193679 - Excitation energy = 0.398463546304 - Excited state energy = -39.740989647375 - - stored tddft:energy -39.74098964737533 - fn_civecs: ./tddftvem_ch4_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_ch4_opt.civecs_single - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_ch4_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 1.08170603 1.30104369 1.44431829 1.200 - 3 -1.08170603 -1.30104369 1.44431829 1.200 - 4 -1.08170603 1.30104369 -1.44431829 1.200 - 5 1.08170603 -1.30104369 -1.44431829 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 84, 0 ) 0 - 2 ( 61, 0 ) 0 - 3 ( 61, 0 ) 0 - 4 ( 61, 0 ) 0 - 5 ( 61, 0 ) 0 - number of -cosmo- surface points = 328 - molecular surface = 52.799 angstrom**2 - molecular volume = 26.266 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.744 - SMD-CDS SASA (angstrom**2) = 73.531 - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 7.4s wall: 7.4s - - nroot: 1 -TDDFT Energy Check( 1) = 0.39846354630403 - - -Iterative solution of linear equations - No. of variables 145 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-04 - Start time 7.8 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 8.99D-02 7.9 - 2 2 1.09D-02 8.0 - 3 3 1.28D-03 8.1 - 4 4 1.83D-04 8.2 - 5 5 2.21D-05 8.3 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 0.000000 - 1 0 1 0 -0.000000 - 1 0 0 1 0.000000 - - 2 2 0 0 -8.189340 - 2 1 1 0 0.000000 - 2 1 0 1 -0.000000 - 2 0 2 0 -9.555830 - 2 0 1 1 -0.000000 - 2 0 0 2 -9.962793 - - - No. of electrons (tr(P*S)): 0.1000000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #3 - (1) GS equilibrium total free energy = -40.1415547821 - (2) GS polarization free energy = -0.0014187968 ( -0.0386 eV) - (3) GSRF ES total free energy = -39.7390289029 - (4) GSRF ES polarization free energy = 0.0023801132 ( 0.0648 eV) - (5) GSRF excitation energy (3) - (1) = 0.4025258792 ( 10.9533 eV) - (6) VEM ES total free energy = -39.7415599352 - (7) VEM ES polarization free energy = 0.0008488127 ( 0.0231 eV) - (8) fast polarization component of (7) = -0.0003843175 ( -0.0105 eV) - (9) 1/2 * delV * delQdyn term = -0.0015313005 ( -0.0417 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.3999948468 ( 10.8844 eV) - - VEM vertical excitation energy converged - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 c 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 - 2 h 1.081706 1.301044 1.444318 0.024781 -0.008285 -0.002143 - 3 h -1.081706 -1.301044 1.444318 -0.024781 0.008285 -0.002143 - 4 h -1.081706 1.301044 -1.444318 -0.024781 -0.008285 0.002143 - 5 h 1.081706 -1.301044 -1.444318 0.024781 0.008285 0.002143 - - TDDFT Gradient time cpu: 1.3s wall: 1.3s - no constraints, skipping 0. - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -39.74098965 0.0D+00 0.02148 0.01205 0.00000 0.00000 8.7 - - - - - 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 1.17721 0.00581 - 2 Stretch 1 3 1.17721 0.00581 - 3 Stretch 1 4 1.17721 0.00581 - 4 Stretch 1 5 1.17721 0.00581 - 5 Bend 2 1 3 99.03019 0.00658 - 6 Bend 2 1 4 108.41618 0.01239 - 7 Bend 2 1 5 121.81162 -0.02148 - 8 Bend 3 1 4 121.81162 -0.02148 - 9 Bend 3 1 5 108.41618 0.01239 - 10 Bend 4 1 5 99.03019 0.00658 - - Restricting large step in mode 2 eval= 4.9D-02 step= 5.2D-01 new= 3.0D-01 - Restricting large step in mode 4 eval= 4.9D-02 step=-5.2D-01 new=-3.0D-01 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - c def2-svp 6 14 3s2p1d - h def2-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - a1 10 - b1 8 - b2 8 - b3 8 - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 20.49 - screen = (eps-1)/(eps ) = 0.95120 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.93340470 1.34680331 1.47501264 1.200 - 3 -0.93340470 -1.34680331 1.47501264 1.200 - 4 -0.93340470 1.34680331 -1.47501264 1.200 - 5 0.93340470 -1.34680331 -1.47501264 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 84, 0 ) 0 - 2 ( 59, 0 ) 0 - 3 ( 59, 0 ) 0 - 4 ( 59, 0 ) 0 - 5 ( 59, 0 ) 0 - number of -cosmo- surface points = 320 - molecular surface = 52.770 angstrom**2 - molecular volume = 26.331 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 6.000 1.850 - 2 1.000 1.200 - 3 1.000 1.200 - 4 1.000 1.200 - 5 1.000 1.200 - ...... end of -cosmo- initialization ...... - - - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.764 - SMD-CDS SASA (angstrom**2) = 73.113 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 34 - number of shells: 18 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.000 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 b1 3 b2 4 b3 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 b2 5 b3 - 6 a1 7 b3 8 b1 9 b2 10 b3 - 11 b2 12 b1 13 a1 14 b3 15 b2 - - Time after variat. SCF: 8.7 - Time prior to 1st pass: 8.7 - - Integral file = ./tddftvem_ch4_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.471D+04 #integrals = 1.809D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.01 26013190 - Stack Space remaining (MW): 26.21 26214060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -40.1276316635 -5.27D+01 1.53D-03 4.39D-03 8.9 - d= 0,ls=0.0,diis 2 -40.1284897404 -8.58D-04 5.37D-04 2.71D-04 9.0 - d= 0,ls=0.0,diis 3 -40.1285711056 -8.14D-05 1.17D-04 8.74D-06 9.1 - d= 0,ls=0.0,diis 4 -40.1285740518 -2.95D-06 1.42D-05 1.15D-07 9.2 - d= 0,ls=0.0,diis 5 -40.1285740897 -3.79D-08 2.70D-06 9.94D-09 9.3 - d= 0,ls=0.0,diis 6 -40.1285740919 -2.16D-09 1.51D-06 5.12D-10 9.4 - - - Total DFT energy = -40.128574091856 - One electron energy = -78.005157387779 - Coulomb energy = 31.729585239118 - Exchange-Corr. energy = -6.457078541755 - Nuclear repulsion energy = 12.569549104705 - - COSMO energy = 0.034527493855 - - Numeric. integr. density = 0.000000000000 - - Total iterative time = 0.7s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -40.127936834717 - total free energy in solvent = -40.129791776845 - polarization energy contribution = -0.001854942128 ( -1.16 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -40.128574091856 - G(SMD-CDS) energy contribution = 0.001217684989 ( 0.76 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 2.0 2.0 - b1 1.0 1.0 - b2 1.0 1.0 - b3 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.125158D+01 Symmetry=a1 - MO Center= 1.4D-18, 2.9D-18, 4.6D-18, r^2= 2.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.990830 1 C s 2 0.035956 1 C s - - Vector 2 Occ=2.000000D+00 E=-9.071634D-01 Symmetry=a1 - MO Center= 4.0D-17, -2.3D-15, 2.3D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.476161 1 C s 1 -0.242192 1 C s - 3 0.212766 1 C s 15 0.168269 2 H s - 20 0.168269 3 H s 25 0.168269 4 H s - 30 0.168269 5 H s - - Vector 3 Occ=2.000000D+00 E=-5.716946D-01 Symmetry=b1 - MO Center= -2.3D-18, 2.6D-17, -2.4D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.411745 1 C pz 15 0.224387 2 H s - 20 0.224387 3 H s 25 -0.224387 4 H s - 30 -0.224387 5 H s 9 0.185330 1 C pz - 16 0.083391 2 H s 21 0.083391 3 H s - 26 -0.083391 4 H s 31 -0.083391 5 H s - - Vector 4 Occ=2.000000D+00 E=-5.420162D-01 Symmetry=b2 - MO Center= 2.2D-18, 2.5D-15, 4.7D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.416081 1 C py 15 0.221333 2 H s - 20 -0.221333 3 H s 25 0.221333 4 H s - 30 -0.221333 5 H s 8 0.207603 1 C py - 16 0.092193 2 H s 21 -0.092193 3 H s - 26 0.092193 4 H s 31 -0.092193 5 H s - - Vector 5 Occ=2.000000D+00 E=-4.576221D-01 Symmetry=b3 - MO Center= -1.0D-16, -3.3D-19, 1.4D-18, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.422004 1 C px 7 0.270803 1 C px - 15 0.216948 2 H s 20 -0.216948 3 H s - 25 -0.216948 4 H s 30 0.216948 5 H s - 16 0.125758 2 H s 21 -0.125758 3 H s - 26 -0.125758 4 H s 31 0.125758 5 H s - - Vector 6 Occ=0.000000D+00 E= 1.795294D-01 Symmetry=a1 - MO Center= 6.3D-18, 2.2D-16, 4.6D-16, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.730898 1 C s 16 -1.013773 2 H s - 21 -1.013773 3 H s 26 -1.013773 4 H s - 31 -1.013773 5 H s 2 0.150860 1 C s - 1 -0.138493 1 C s - - Vector 7 Occ=0.000000D+00 E= 2.341111D-01 Symmetry=b3 - MO Center= -6.8D-16, -1.9D-13, 2.5D-13, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.032020 1 C px 16 -0.964180 2 H s - 21 0.964180 3 H s 26 0.964180 4 H s - 31 -0.964180 5 H s 4 0.291695 1 C px - 15 -0.119371 2 H s 20 0.119371 3 H s - 25 0.119371 4 H s 30 -0.119371 5 H s - - Vector 8 Occ=0.000000D+00 E= 2.620514D-01 Symmetry=b1 - MO Center= -6.1D-17, 1.9D-13, -1.6D-16, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.454787 1 C pz 16 -1.203563 2 H s - 21 -1.203563 3 H s 26 1.203563 4 H s - 31 1.203563 5 H s 6 0.300163 1 C pz - - Vector 9 Occ=0.000000D+00 E= 2.657148D-01 Symmetry=b2 - MO Center= 5.2D-16, 5.0D-17, -2.5D-13, r^2= 4.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.373244 1 C py 16 -1.206043 2 H s - 21 1.206043 3 H s 26 -1.206043 4 H s - 31 1.206043 5 H s 5 0.307145 1 C py - - Vector 10 Occ=0.000000D+00 E= 5.495519D-01 Symmetry=b3 - MO Center= -2.9D-16, 1.7D-16, 2.2D-16, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.614682 2 H s 21 -0.614682 3 H s - 26 -0.614682 4 H s 31 0.614682 5 H s - 7 0.550904 1 C px 15 -0.498182 2 H s - 20 0.498182 3 H s 25 0.498182 4 H s - 30 -0.498182 5 H s 4 -0.348195 1 C px - - Vector 11 Occ=0.000000D+00 E= 6.415687D-01 Symmetry=b2 - MO Center= -6.9D-17, 2.5D-16, 1.5D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.369440 1 C py 15 -0.539228 2 H s - 20 0.539228 3 H s 25 -0.539228 4 H s - 30 0.539228 5 H s 5 -0.298238 1 C py - 13 0.093181 1 C d 1 18 0.037054 2 H py - 23 0.037054 3 H py 28 0.037054 4 H py - - Vector 12 Occ=0.000000D+00 E= 6.927369D-01 Symmetry=b1 - MO Center= -1.1D-14, 1.4D-14, 4.9D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.758541 1 C pz 15 -0.546025 2 H s - 20 -0.546025 3 H s 25 0.546025 4 H s - 30 0.546025 5 H s 6 -0.337851 1 C pz - 16 -0.241815 2 H s 21 -0.241815 3 H s - 26 0.241815 4 H s 31 0.241815 5 H s - - Vector 13 Occ=0.000000D+00 E= 8.140697D-01 Symmetry=a1 - MO Center= -6.8D-16, -1.8D-16, -4.9D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 4.899276 1 C s 2 -2.104089 1 C s - 16 -1.116834 2 H s 21 -1.116834 3 H s - 26 -1.116834 4 H s 31 -1.116834 5 H s - 1 0.315899 1 C s 15 0.136051 2 H s - 20 0.136051 3 H s 25 0.136051 4 H s - - Vector 14 Occ=0.000000D+00 E= 8.489316D-01 Symmetry=a1 - MO Center= -3.0D-14, -2.0D-15, -1.5D-14, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.317402 1 C s 15 -0.699424 2 H s - 20 -0.699424 3 H s 25 -0.699424 4 H s - 30 -0.699424 5 H s 2 -0.575774 1 C s - 16 -0.156897 2 H s 21 -0.156897 3 H s - 26 -0.156897 4 H s 31 -0.156897 5 H s - - Vector 15 Occ=0.000000D+00 E= 8.531684D-01 Symmetry=b3 - MO Center= 3.1D-14, -6.5D-14, 3.7D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.321475 1 C px 4 -0.974443 1 C px - 16 -0.893517 2 H s 21 0.893517 3 H s - 26 0.893517 4 H s 31 -0.893517 5 H s - 15 0.319602 2 H s 20 -0.319602 3 H s - 25 -0.319602 4 H s 30 0.319602 5 H s - - Vector 16 Occ=0.000000D+00 E= 8.936173D-01 Symmetry=b2 - MO Center= 1.4D-12, -1.7D-16, -3.8D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.573458 1 C py 5 -0.959645 1 C py - 16 -0.952232 2 H s 21 0.952232 3 H s - 26 -0.952232 4 H s 31 0.952232 5 H s - 15 0.324117 2 H s 20 -0.324117 3 H s - 25 0.324117 4 H s 30 -0.324117 5 H s - - Vector 17 Occ=0.000000D+00 E= 8.972787D-01 Symmetry=b1 - MO Center= -1.4D-12, 5.1D-14, -2.4D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.538181 1 C pz 6 -0.930888 1 C pz - 16 -0.917586 2 H s 21 -0.917586 3 H s - 26 0.917586 4 H s 31 0.917586 5 H s - 15 0.341503 2 H s 20 0.341503 3 H s - 25 -0.341503 4 H s 30 -0.341503 5 H s - - Vector 18 Occ=0.000000D+00 E= 1.274599D+00 Symmetry=a1 - MO Center= -1.5D-16, -1.6D-15, 1.4D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.583378 1 C s 12 0.302822 1 C d 0 - 18 -0.281475 2 H py 23 0.281475 3 H py - 28 -0.281475 4 H py 33 0.281475 5 H py - 19 0.237927 2 H pz 24 0.237927 3 H pz - 29 -0.237927 4 H pz 34 -0.237927 5 H pz - - Vector 19 Occ=0.000000D+00 E= 1.485672D+00 Symmetry=a1 - MO Center= -6.3D-16, -4.5D-15, -4.1D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.223054 1 C s 2 -0.486762 1 C s - 17 -0.373991 2 H px 22 0.373991 3 H px - 27 0.373991 4 H px 32 -0.373991 5 H px - 14 -0.342329 1 C d 2 16 -0.197087 2 H s - 21 -0.197087 3 H s 26 -0.197087 4 H s - - Vector 20 Occ=0.000000D+00 E= 1.675165D+00 Symmetry=b2 - MO Center= -1.3D-14, 2.3D-15, 1.8D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.552244 1 C py 17 0.353989 2 H px - 22 0.353989 3 H px 27 -0.353989 4 H px - 32 -0.353989 5 H px 19 -0.262888 2 H pz - 24 0.262888 3 H pz 29 0.262888 4 H pz - 34 -0.262888 5 H pz 13 -0.247040 1 C d 1 - - Vector 21 Occ=0.000000D+00 E= 1.697222D+00 Symmetry=b1 - MO Center= 1.3D-14, -1.1D-15, 2.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.503731 1 C pz 17 0.371137 2 H px - 22 -0.371137 3 H px 27 0.371137 4 H px - 32 -0.371137 5 H px 18 -0.283431 2 H py - 23 0.283431 3 H py 28 0.283431 4 H py - 33 -0.283431 5 H py 10 0.211165 1 C d -2 - - Vector 22 Occ=0.000000D+00 E= 1.822943D+00 Symmetry=b3 - MO Center= 5.8D-16, -1.8D-15, 3.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.365642 2 H pz 24 -0.365642 3 H pz - 29 0.365642 4 H pz 34 -0.365642 5 H pz - 18 -0.314293 2 H py 23 -0.314293 3 H py - 28 0.314293 4 H py 33 0.314293 5 H py - 7 -0.189427 1 C px 17 0.151105 2 H px - - Vector 23 Occ=0.000000D+00 E= 1.970440D+00 Symmetry=b3 - MO Center= -5.2D-16, 2.4D-16, -9.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.432281 1 C px 17 -0.426119 2 H px - 22 -0.426119 3 H px 27 -0.426119 4 H px - 32 -0.426119 5 H px 11 0.277725 1 C d -1 - 18 -0.215459 2 H py 23 -0.215459 3 H py - 28 0.215459 4 H py 33 0.215459 5 H py - - Vector 24 Occ=0.000000D+00 E= 1.989552D+00 Symmetry=b1 - MO Center= -1.4D-14, -8.9D-16, -5.4D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.238603 1 C pz 19 -0.460598 2 H pz - 24 -0.460598 3 H pz 29 -0.460598 4 H pz - 34 -0.460598 5 H pz 15 -0.308887 2 H s - 20 -0.308887 3 H s 25 0.308887 4 H s - 30 0.308887 5 H s 10 0.229288 1 C d -2 - - Vector 25 Occ=0.000000D+00 E= 2.058357D+00 Symmetry=b2 - MO Center= 1.0D-14, 3.7D-15, 1.1D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.878183 1 C py 18 -0.461810 2 H py - 23 -0.461810 3 H py 28 -0.461810 4 H py - 33 -0.461810 5 H py 13 -0.250281 1 C d 1 - 15 -0.223785 2 H s 20 0.223785 3 H s - 25 -0.223785 4 H s 30 0.223785 5 H s - - Vector 26 Occ=0.000000D+00 E= 2.270447D+00 Symmetry=b3 - MO Center= 7.3D-15, -3.6D-15, -1.1D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.604696 1 C px 4 0.403262 1 C px - 16 -0.371673 2 H s 21 0.371673 3 H s - 26 0.371673 4 H s 31 -0.371673 5 H s - 18 0.366085 2 H py 23 0.366085 3 H py - 28 -0.366085 4 H py 33 -0.366085 5 H py - - Vector 27 Occ=0.000000D+00 E= 2.276205D+00 Symmetry=b1 - MO Center= 6.4D-15, 5.3D-15, 4.8D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.605667 1 C pz 6 0.570312 1 C pz - 10 -0.503359 1 C d -2 17 0.394662 2 H px - 22 -0.394662 3 H px 27 0.394662 4 H px - 32 -0.394662 5 H px 18 0.334703 2 H py - 23 -0.334703 3 H py 28 -0.334703 4 H py - - Vector 28 Occ=0.000000D+00 E= 2.329418D+00 Symmetry=b2 - MO Center= -3.0D-15, 2.6D-16, -1.0D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.729461 1 C py 5 0.509698 1 C py - 13 0.430306 1 C d 1 17 0.397399 2 H px - 22 0.397399 3 H px 27 -0.397399 4 H px - 32 -0.397399 5 H px 19 0.366188 2 H pz - 24 -0.366188 3 H pz 29 -0.366188 4 H pz - - Vector 29 Occ=0.000000D+00 E= 2.455650D+00 Symmetry=a1 - MO Center= -7.2D-15, 6.5D-17, -2.2D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.816743 1 C s 14 0.552542 1 C d 2 - 19 0.376570 2 H pz 24 0.376570 3 H pz - 29 -0.376570 4 H pz 34 -0.376570 5 H pz - 18 0.334244 2 H py 23 -0.334244 3 H py - 28 0.334244 4 H py 33 -0.334244 5 H py - - Vector 30 Occ=0.000000D+00 E= 2.776309D+00 Symmetry=a1 - MO Center= 5.0D-16, -1.1D-15, -2.9D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.750032 1 C d 0 14 0.735583 1 C d 2 - 19 -0.359164 2 H pz 24 -0.359164 3 H pz - 29 0.359164 4 H pz 34 0.359164 5 H pz - 3 -0.328441 1 C s 2 -0.272202 1 C s - 18 0.217314 2 H py 23 -0.217314 3 H py - - Vector 31 Occ=0.000000D+00 E= 2.934072D+00 Symmetry=a1 - MO Center= -2.5D-16, -5.9D-15, 4.6D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.213378 1 C s 2 1.021020 1 C s - 12 0.770137 1 C d 0 14 -0.526596 1 C d 2 - 15 -0.454239 2 H s 20 -0.454239 3 H s - 25 -0.454239 4 H s 30 -0.454239 5 H s - 17 0.428496 2 H px 22 -0.428496 3 H px - - Vector 32 Occ=0.000000D+00 E= 3.003907D+00 Symmetry=b1 - MO Center= -4.0D-15, 1.2D-15, -4.9D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.117358 1 C d -2 6 0.937445 1 C pz - 9 0.823720 1 C pz 15 -0.523733 2 H s - 20 -0.523733 3 H s 25 0.523733 4 H s - 30 0.523733 5 H s 19 0.426612 2 H pz - 24 0.426612 3 H pz 29 0.426612 4 H pz - - Vector 33 Occ=0.000000D+00 E= 3.062338D+00 Symmetry=b2 - MO Center= 4.3D-15, 9.1D-15, 2.4D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.179581 1 C d 1 5 -0.859038 1 C py - 8 -0.649835 1 C py 15 0.496831 2 H s - 20 -0.496831 3 H s 25 0.496831 4 H s - 30 -0.496831 5 H s 19 -0.451978 2 H pz - 24 0.451978 3 H pz 29 0.451978 4 H pz - - Vector 34 Occ=0.000000D+00 E= 3.389268D+00 Symmetry=b3 - MO Center= -7.9D-17, -7.3D-17, -6.9D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.505510 1 C d -1 4 0.641771 1 C px - 15 -0.535212 2 H s 20 0.535212 3 H s - 25 0.535212 4 H s 30 -0.535212 5 H s - 19 0.422642 2 H pz 24 -0.422642 3 H pz - 29 0.422642 4 H pz 34 -0.422642 5 H pz - - ------------------------------------------------------------- -EAF file 0: "./tddftvem_ch4_opt.aoints.0" size=524288 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 1 5 0 0 0 - data(b): 5.24e+05 2.62e+06 0.00e+00 0.00e+00 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 16.083038477762 0.000000000000 0.000000000000 - 0.000000000000 12.282994730162 0.000000000000 - 0.000000000000 0.000000000000 10.824538371001 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.309271 -5.397124 -5.397124 3.484977 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -6.170786 -6.713151 -6.713151 7.255517 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -5.680294 -7.191472 -7.191472 8.702649 - - - Parallel integral file used 5 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - General Information - ------------------- - No. of orbitals : 68 - Alpha orbitals : 34 - Beta orbitals : 34 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 34 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-08 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.00 - - TDDFT Information - ----------------- - Calculation type : CIS - Wavefunction type : Restricted singlets - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.93340470 1.34680331 1.47501264 1.200 - 3 -0.93340470 -1.34680331 1.47501264 1.200 - 4 -0.93340470 1.34680331 -1.47501264 1.200 - 5 0.93340470 -1.34680331 -1.47501264 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 84, 0 ) 0 - 2 ( 59, 0 ) 0 - 3 ( 59, 0 ) 0 - 4 ( 59, 0 ) 0 - 5 ( 59, 0 ) 0 - number of -cosmo- surface points = 320 - molecular surface = 52.770 angstrom**2 - molecular volume = 26.331 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.764 - SMD-CDS SASA (angstrom**2) = 73.113 - - - Memory Information - ------------------ - Available GA space size is 104855484 doubles - Available MA space size is 52424196 doubles - Length of a trial vector is 145 - Estimated peak GA usage is 1839861 doubles - Estimated peak MA usage is 600 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 5 6 b3 -0.458 0.180 17.338 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.73E-01 0.10+100 0.1 - 2 2 0 0.20E-01 0.98E-02 0.1 - 3 3 0 0.96E-02 0.65E-03 0.1 - 4 4 0 0.16E-02 0.64E-04 0.1 - 5 5 0 0.42E-03 0.16E-05 0.1 - 6 6 0 0.22E-03 0.11E-06 0.1 - 7 7 1 0.29E-04 0.13E-07 0.1 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state a1 -40.128574091856 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3 0.378616969 a.u. 10.3027 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.80572 Y -0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY -0.00000 YZ -1.90840 ZZ -0.00000 - Dipole Oscillator Strength 0.1638634324 - Electric Quadrupole 0.0000010526 - Magnetic Dipole 0.0000000066 - Total Oscillator Strength 0.1638644916 - - Occ. 3 b1 --- Virt. 9 b2 -0.08965 - Occ. 4 b2 --- Virt. 8 b1 -0.11809 - Occ. 5 b3 --- Virt. 6 a1 -0.98303 - Occ. 5 b3 --- Virt. 13 a1 0.09761 - - Target root = 1 - Target symmetry = none - Ground state energy = -40.128574091856 - Excitation energy = 0.378616968699 - Excited state energy = -39.749957123157 - - stored tddft:energy -39.74995712315696 - fn_civecs: ./tddftvem_ch4_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_ch4_opt.civecs_single - Line search: - step= 1.00 grad=-1.6D-02 hess= 7.3D-03 energy= -39.749957 mode=downhill - new step= 1.11 predicted energy= -39.750048 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - -------- - 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 c 6.0000 0.00000000 0.00000000 0.00000000 - 2 h 1.0000 0.48498579 0.71516246 0.78214697 - 3 h 1.0000 -0.48498579 -0.71516246 0.78214697 - 4 h 1.0000 -0.48498579 0.71516246 -0.78214697 - 5 h 1.0000 0.48498579 -0.71516246 -0.78214697 - - Atomic Mass - ----------- - - c 12.000000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 12.5834135433 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D2 - Group number 11 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.16551 - 2 Stretch 1 3 1.16551 - 3 Stretch 1 4 1.16551 - 4 Stretch 1 5 1.16551 - 5 Bend 2 1 3 95.69985 - 6 Bend 2 1 4 104.29907 - 7 Bend 2 1 5 130.82111 - 8 Bend 3 1 4 130.82111 - 9 Bend 3 1 5 104.29907 - 10 Bend 4 1 5 95.69985 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - c def2-svp 6 14 3s2p1d - h def2-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - a1 10 - b1 8 - b2 8 - b3 8 - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 20.49 - screen = (eps-1)/(eps ) = 0.95120 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.91649024 1.35146110 1.47804345 1.200 - 3 -0.91649024 -1.35146110 1.47804345 1.200 - 4 -0.91649024 1.35146110 -1.47804345 1.200 - 5 0.91649024 -1.35146110 -1.47804345 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 84, 0 ) 0 - 2 ( 59, 0 ) 0 - 3 ( 59, 0 ) 0 - 4 ( 59, 0 ) 0 - 5 ( 59, 0 ) 0 - number of -cosmo- surface points = 320 - molecular surface = 52.856 angstrom**2 - molecular volume = 26.394 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 6.000 1.850 - 2 1.000 1.200 - 3 1.000 1.200 - 4 1.000 1.200 - 5 1.000 1.200 - ...... end of -cosmo- initialization ...... - - - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.768 - SMD-CDS SASA (angstrom**2) = 73.065 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 34 - number of shells: 18 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.000 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 b1 3 b2 4 b3 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 b2 5 b3 - 6 a1 7 b3 8 b1 9 b2 10 b3 - 11 b2 12 b1 13 a1 14 a1 15 b3 - - Time after variat. SCF: 10.5 - Time prior to 1st pass: 10.5 - - Integral file = ./tddftvem_ch4_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.471D+04 #integrals = 1.809D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.01 26013222 - Stack Space remaining (MW): 26.21 26214060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -40.1267060085 -5.27D+01 1.81D-04 5.95D-05 10.6 - d= 0,ls=0.0,diis 2 -40.1267177445 -1.17D-05 6.28D-05 3.72D-06 10.7 - d= 0,ls=0.0,diis 3 -40.1267188692 -1.12D-06 1.42D-05 1.39D-07 10.8 - d= 0,ls=0.0,diis 4 -40.1267189104 -4.12D-08 2.57D-06 1.16D-08 10.9 - d= 0,ls=0.0,diis 5 -40.1267189126 -2.20D-09 7.76D-07 2.97D-10 11.0 - - - Total DFT energy = -40.126718912639 - One electron energy = -78.029094564576 - Coulomb energy = 31.742348620832 - Exchange-Corr. energy = -6.457817442153 - Nuclear repulsion energy = 12.583413543316 - - COSMO energy = 0.034430929942 - - Numeric. integr. density = 0.000000000000 - - Total iterative time = 0.6s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -40.126021697532 - total free energy in solvent = -40.127942268046 - polarization energy contribution = -0.001920570514 ( -1.21 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -40.126718912639 - G(SMD-CDS) energy contribution = 0.001223355407 ( 0.77 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 2.0 2.0 - b1 1.0 1.0 - b2 1.0 1.0 - b3 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.125107D+01 Symmetry=a1 - MO Center= 2.0D-18, 8.4D-18, 2.4D-18, r^2= 2.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.990823 1 C s 2 0.035979 1 C s - - Vector 2 Occ=2.000000D+00 E=-9.077838D-01 Symmetry=a1 - MO Center= -6.7D-16, 2.4D-15, 5.7D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475763 1 C s 1 -0.242172 1 C s - 3 0.212451 1 C s 15 0.168495 2 H s - 20 0.168495 3 H s 25 0.168495 4 H s - 30 0.168495 5 H s - - Vector 3 Occ=2.000000D+00 E=-5.730391D-01 Symmetry=b1 - MO Center= 3.4D-15, 7.0D-16, 6.2D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.411834 1 C pz 15 0.224497 2 H s - 20 0.224497 3 H s 25 -0.224497 4 H s - 30 -0.224497 5 H s 9 0.184387 1 C pz - 16 0.083065 2 H s 21 0.083065 3 H s - 26 -0.083065 4 H s 31 -0.083065 5 H s - - Vector 4 Occ=2.000000D+00 E=-5.435436D-01 Symmetry=b2 - MO Center= -2.8D-15, -6.6D-16, 3.4D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.416211 1 C py 15 0.221401 2 H s - 20 -0.221401 3 H s 25 0.221401 4 H s - 30 -0.221401 5 H s 8 0.206599 1 C py - 16 0.091731 2 H s 21 -0.091731 3 H s - 26 0.091731 4 H s 31 -0.091731 5 H s - - Vector 5 Occ=2.000000D+00 E=-4.545884D-01 Symmetry=b3 - MO Center= 1.6D-15, 1.1D-15, -2.8D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.422504 1 C px 7 0.273576 1 C px - 15 0.216665 2 H s 20 -0.216665 3 H s - 25 -0.216665 4 H s 30 0.216665 5 H s - 16 0.127204 2 H s 21 -0.127204 3 H s - 26 -0.127204 4 H s 31 0.127204 5 H s - - Vector 6 Occ=0.000000D+00 E= 1.797719D-01 Symmetry=a1 - MO Center= 2.7D-14, -1.2D-13, -1.1D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.729296 1 C s 16 -1.012657 2 H s - 21 -1.012657 3 H s 26 -1.012657 4 H s - 31 -1.012657 5 H s 2 0.151697 1 C s - 1 -0.138501 1 C s - - Vector 7 Occ=0.000000D+00 E= 2.322408D-01 Symmetry=b3 - MO Center= -4.0D-14, -3.0D-13, -2.2D-13, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.019560 1 C px 16 -0.956219 2 H s - 21 0.956219 3 H s 26 0.956219 4 H s - 31 -0.956219 5 H s 4 0.290107 1 C px - 15 -0.122691 2 H s 20 0.122691 3 H s - 25 0.122691 4 H s 30 -0.122691 5 H s - - Vector 8 Occ=0.000000D+00 E= 2.620662D-01 Symmetry=b1 - MO Center= 2.4D-12, 2.6D-13, 9.0D-14, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.460607 1 C pz 16 -1.207962 2 H s - 21 -1.207962 3 H s 26 1.207962 4 H s - 31 1.207962 5 H s 6 0.299465 1 C pz - - Vector 9 Occ=0.000000D+00 E= 2.659830D-01 Symmetry=b2 - MO Center= -2.4D-12, 1.2D-13, 2.2D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.380401 1 C py 16 -1.212546 2 H s - 21 1.212546 3 H s 26 -1.212546 4 H s - 31 1.212546 5 H s 5 0.306613 1 C py - - Vector 10 Occ=0.000000D+00 E= 5.490260D-01 Symmetry=b3 - MO Center= 9.7D-15, 1.0D-14, -4.2D-15, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.631742 2 H s 21 -0.631742 3 H s - 26 -0.631742 4 H s 31 0.631742 5 H s - 7 0.536424 1 C px 15 -0.497156 2 H s - 20 0.497156 3 H s 25 0.497156 4 H s - 30 -0.497156 5 H s 4 -0.351040 1 C px - - Vector 11 Occ=0.000000D+00 E= 6.457019D-01 Symmetry=b2 - MO Center= -1.7D-14, 1.3D-14, 1.8D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.396640 1 C py 15 -0.540274 2 H s - 20 0.540274 3 H s 25 -0.540274 4 H s - 30 0.540274 5 H s 5 -0.299020 1 C py - 13 0.093533 1 C d 1 16 -0.048400 2 H s - 21 0.048400 3 H s 26 -0.048400 4 H s - - Vector 12 Occ=0.000000D+00 E= 6.969360D-01 Symmetry=b1 - MO Center= 6.0D-15, 1.0D-14, 1.3D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.786932 1 C pz 15 -0.546388 2 H s - 20 -0.546388 3 H s 25 0.546388 4 H s - 30 0.546388 5 H s 6 -0.341197 1 C pz - 16 -0.258178 2 H s 21 -0.258178 3 H s - 26 0.258178 4 H s 31 0.258178 5 H s - - Vector 13 Occ=0.000000D+00 E= 8.132483D-01 Symmetry=a1 - MO Center= -1.1D-13, -1.5D-13, -8.1D-14, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.059592 1 C s 2 -2.138932 1 C s - 16 -1.122557 2 H s 21 -1.122557 3 H s - 26 -1.122557 4 H s 31 -1.122557 5 H s - 1 0.313195 1 C s 15 0.079345 2 H s - 20 0.079345 3 H s 25 0.079345 4 H s - - Vector 14 Occ=0.000000D+00 E= 8.451557D-01 Symmetry=a1 - MO Center= -9.0D-17, -9.4D-15, -7.2D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.892814 1 C s 15 -0.706608 2 H s - 20 -0.706608 3 H s 25 -0.706608 4 H s - 30 -0.706608 5 H s 2 -0.395884 1 C s - 12 -0.092223 1 C d 0 14 0.081505 1 C d 2 - 19 -0.068984 2 H pz 24 -0.068984 3 H pz - - Vector 15 Occ=0.000000D+00 E= 8.515218D-01 Symmetry=b3 - MO Center= 1.2D-13, -9.8D-14, -2.2D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.312112 1 C px 4 -0.974044 1 C px - 16 -0.891501 2 H s 21 0.891501 3 H s - 26 0.891501 4 H s 31 -0.891501 5 H s - 15 0.319364 2 H s 20 -0.319364 3 H s - 25 -0.319364 4 H s 30 0.319364 5 H s - - Vector 16 Occ=0.000000D+00 E= 8.947509D-01 Symmetry=b2 - MO Center= 7.4D-15, 1.5D-13, 2.2D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.577426 1 C py 5 -0.958717 1 C py - 16 -0.954375 2 H s 21 0.954375 3 H s - 26 -0.954375 4 H s 31 0.954375 5 H s - 15 0.324636 2 H s 20 -0.324636 3 H s - 25 0.324636 4 H s 30 -0.324636 5 H s - - Vector 17 Occ=0.000000D+00 E= 8.982565D-01 Symmetry=b1 - MO Center= -8.9D-16, 1.1D-13, 9.3D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.535041 1 C pz 6 -0.929014 1 C pz - 16 -0.917400 2 H s 21 -0.917400 3 H s - 26 0.917400 4 H s 31 0.917400 5 H s - 15 0.343193 2 H s 20 0.343193 3 H s - 25 -0.343193 4 H s 30 -0.343193 5 H s - - Vector 18 Occ=0.000000D+00 E= 1.270528D+00 Symmetry=a1 - MO Center= 2.6D-16, 3.9D-16, -4.6D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.569145 1 C s 12 0.300147 1 C d 0 - 18 -0.281577 2 H py 23 0.281577 3 H py - 28 -0.281577 4 H py 33 0.281577 5 H py - 19 0.238024 2 H pz 24 0.238024 3 H pz - 29 -0.238024 4 H pz 34 -0.238024 5 H pz - - Vector 19 Occ=0.000000D+00 E= 1.492629D+00 Symmetry=a1 - MO Center= -1.1D-15, 1.7D-15, 3.7D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.233233 1 C s 2 -0.492972 1 C s - 17 -0.377275 2 H px 22 0.377275 3 H px - 27 0.377275 4 H px 32 -0.377275 5 H px - 14 -0.338932 1 C d 2 16 -0.198030 2 H s - 21 -0.198030 3 H s 26 -0.198030 4 H s - - Vector 20 Occ=0.000000D+00 E= 1.670983D+00 Symmetry=b2 - MO Center= -1.1D-14, -1.4D-15, 4.5D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.568496 1 C py 17 0.355000 2 H px - 22 0.355000 3 H px 27 -0.355000 4 H px - 32 -0.355000 5 H px 19 -0.258036 2 H pz - 24 0.258036 3 H pz 29 0.258036 4 H pz - 34 -0.258036 5 H pz 13 -0.252508 1 C d 1 - - Vector 21 Occ=0.000000D+00 E= 1.693951D+00 Symmetry=b1 - MO Center= 1.3D-14, 5.3D-15, -2.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.525717 1 C pz 17 0.371559 2 H px - 22 -0.371559 3 H px 27 0.371559 4 H px - 32 -0.371559 5 H px 18 -0.278300 2 H py - 23 0.278300 3 H py 28 0.278300 4 H py - 33 -0.278300 5 H py 10 0.219222 1 C d -2 - - Vector 22 Occ=0.000000D+00 E= 1.828196D+00 Symmetry=b3 - MO Center= 5.0D-16, -1.4D-15, 3.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.366559 2 H pz 24 -0.366559 3 H pz - 29 0.366559 4 H pz 34 -0.366559 5 H pz - 18 -0.311246 2 H py 23 -0.311246 3 H py - 28 0.311246 4 H py 33 0.311246 5 H py - 7 -0.190231 1 C px 17 0.156272 2 H px - - Vector 23 Occ=0.000000D+00 E= 1.972034D+00 Symmetry=b3 - MO Center= 7.4D-16, -7.3D-15, 1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.424306 1 C px 17 -0.425495 2 H px - 22 -0.425495 3 H px 27 -0.425495 4 H px - 32 -0.425495 5 H px 11 0.273590 1 C d -1 - 18 -0.220013 2 H py 23 -0.220013 3 H py - 28 0.220013 4 H py 33 0.220013 5 H py - - Vector 24 Occ=0.000000D+00 E= 1.991825D+00 Symmetry=b1 - MO Center= -6.8D-16, 2.6D-15, -9.8D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.255420 1 C pz 19 -0.460092 2 H pz - 24 -0.460092 3 H pz 29 -0.460092 4 H pz - 34 -0.460092 5 H pz 15 -0.311305 2 H s - 20 -0.311305 3 H s 25 0.311305 4 H s - 30 0.311305 5 H s 18 0.231969 2 H py - - Vector 25 Occ=0.000000D+00 E= 2.063943D+00 Symmetry=b2 - MO Center= -4.2D-15, -5.3D-16, -3.4D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.896486 1 C py 18 -0.463922 2 H py - 23 -0.463922 3 H py 28 -0.463922 4 H py - 33 -0.463922 5 H py 13 -0.243514 1 C d 1 - 15 -0.225417 2 H s 20 0.225417 3 H s - 25 -0.225417 4 H s 30 0.225417 5 H s - - Vector 26 Occ=0.000000D+00 E= 2.266637D+00 Symmetry=b3 - MO Center= 1.1D-14, -5.3D-15, -2.5D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.595316 1 C px 4 0.402702 1 C px - 16 -0.372970 2 H s 21 0.372970 3 H s - 26 0.372970 4 H s 31 -0.372970 5 H s - 18 0.366361 2 H py 23 0.366361 3 H py - 28 -0.366361 4 H py 33 -0.366361 5 H py - - Vector 27 Occ=0.000000D+00 E= 2.278177D+00 Symmetry=b1 - MO Center= 5.0D-15, 4.3D-15, 1.1D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.586580 1 C pz 6 0.578304 1 C pz - 10 -0.508836 1 C d -2 17 0.395885 2 H px - 22 -0.395885 3 H px 27 0.395885 4 H px - 32 -0.395885 5 H px 18 0.330884 2 H py - 23 -0.330884 3 H py 28 -0.330884 4 H py - - Vector 28 Occ=0.000000D+00 E= 2.331276D+00 Symmetry=b2 - MO Center= -1.7D-15, -2.7D-15, -3.2D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.720759 1 C py 5 0.517460 1 C py - 13 0.437305 1 C d 1 17 0.399311 2 H px - 22 0.399311 3 H px 27 -0.399311 4 H px - 32 -0.399311 5 H px 19 0.364848 2 H pz - 24 -0.364848 3 H pz 29 -0.364848 4 H pz - - Vector 29 Occ=0.000000D+00 E= 2.446523D+00 Symmetry=a1 - MO Center= -8.2D-15, 4.3D-16, -2.7D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.823138 1 C s 14 0.548800 1 C d 2 - 19 0.374067 2 H pz 24 0.374067 3 H pz - 29 -0.374067 4 H pz 34 -0.374067 5 H pz - 18 0.333537 2 H py 23 -0.333537 3 H py - 28 0.333537 4 H py 33 -0.333537 5 H py - - Vector 30 Occ=0.000000D+00 E= 2.781094D+00 Symmetry=a1 - MO Center= 8.5D-17, 3.4D-16, 9.4D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.766527 1 C d 0 14 0.728156 1 C d 2 - 19 -0.356581 2 H pz 24 -0.356581 3 H pz - 29 0.356581 4 H pz 34 0.356581 5 H pz - 3 -0.311621 1 C s 2 -0.255876 1 C s - 18 0.222778 2 H py 23 -0.222778 3 H py - - Vector 31 Occ=0.000000D+00 E= 2.944484D+00 Symmetry=a1 - MO Center= 1.6D-15, 5.1D-15, 4.3D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.227716 1 C s 2 1.036185 1 C s - 12 0.761244 1 C d 0 14 -0.550240 1 C d 2 - 15 -0.463174 2 H s 20 -0.463174 3 H s - 25 -0.463174 4 H s 30 -0.463174 5 H s - 17 0.426295 2 H px 22 -0.426295 3 H px - - Vector 32 Occ=0.000000D+00 E= 3.000486D+00 Symmetry=b1 - MO Center= -1.2D-14, 2.8D-15, -6.3D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.111460 1 C d -2 6 0.941583 1 C pz - 9 0.825916 1 C pz 15 -0.523652 2 H s - 20 -0.523652 3 H s 25 0.523652 4 H s - 30 0.523652 5 H s 19 0.427845 2 H pz - 24 0.427845 3 H pz 29 0.427845 4 H pz - - Vector 33 Occ=0.000000D+00 E= 3.057445D+00 Symmetry=b2 - MO Center= 1.3D-14, -4.3D-15, -2.1D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.172203 1 C d 1 5 -0.863818 1 C py - 8 -0.654133 1 C py 15 0.496732 2 H s - 20 -0.496732 3 H s 25 0.496732 4 H s - 30 -0.496732 5 H s 19 -0.454069 2 H pz - 24 0.454069 3 H pz 29 0.454069 4 H pz - - Vector 34 Occ=0.000000D+00 E= 3.404659D+00 Symmetry=b3 - MO Center= -3.9D-15, -1.0D-15, 2.4D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.517875 1 C d -1 4 0.635271 1 C px - 15 -0.540013 2 H s 20 0.540013 3 H s - 25 0.540013 4 H s 30 -0.540013 5 H s - 19 0.425450 2 H pz 24 -0.425450 3 H pz - 29 0.425450 4 H pz 34 -0.425450 5 H pz - - ------------------------------------------------------------- -EAF file 0: "./tddftvem_ch4_opt.aoints.0" size=524288 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 1 4 0 0 0 - data(b): 5.24e+05 2.10e+06 0.00e+00 0.00e+00 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 16.169784296573 0.000000000000 0.000000000000 - 0.000000000000 12.192936158553 0.000000000000 - 0.000000000000 0.000000000000 10.749064192527 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -7.344337 -5.352077 -5.352077 3.359817 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -6.151323 -6.728555 -6.728555 7.305788 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -5.663647 -7.201049 -7.201049 8.738450 - - - Parallel integral file used 5 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - General Information - ------------------- - No. of orbitals : 68 - Alpha orbitals : 34 - Beta orbitals : 34 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 34 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-08 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.00 - - TDDFT Information - ----------------- - Calculation type : CIS - Wavefunction type : Restricted singlets - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.91649024 1.35146110 1.47804345 1.200 - 3 -0.91649024 -1.35146110 1.47804345 1.200 - 4 -0.91649024 1.35146110 -1.47804345 1.200 - 5 0.91649024 -1.35146110 -1.47804345 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 84, 0 ) 0 - 2 ( 59, 0 ) 0 - 3 ( 59, 0 ) 0 - 4 ( 59, 0 ) 0 - 5 ( 59, 0 ) 0 - number of -cosmo- surface points = 320 - molecular surface = 52.856 angstrom**2 - molecular volume = 26.394 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.768 - SMD-CDS SASA (angstrom**2) = 73.065 - - - Memory Information - ------------------ - Available GA space size is 104855484 doubles - Available MA space size is 52424196 doubles - Length of a trial vector is 145 - Estimated peak GA usage is 1839861 doubles - Estimated peak MA usage is 600 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 5 6 b3 -0.455 0.180 17.262 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.73E-01 0.10+100 0.1 - 2 2 0 0.20E-01 0.98E-02 0.1 - 3 3 0 0.94E-02 0.62E-03 0.1 - 4 4 0 0.15E-02 0.61E-04 0.1 - 5 5 0 0.40E-03 0.15E-05 0.1 - 6 6 0 0.20E-03 0.89E-07 0.1 - 7 7 1 0.26E-04 0.11E-07 0.1 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state a1 -40.126718912639 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3 0.375830795 a.u. 10.2269 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.78950 Y 0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ -1.91726 ZZ -0.00000 - Dipole Oscillator Strength 0.1561717866 - Electric Quadrupole 0.0000010391 - Magnetic Dipole 0.0000000068 - Total Oscillator Strength 0.1561728325 - - Occ. 3 b1 --- Virt. 9 b2 -0.08854 - Occ. 4 b2 --- Virt. 8 b1 -0.11581 - Occ. 5 b3 --- Virt. 6 a1 -0.98344 - Occ. 5 b3 --- Virt. 13 a1 0.09669 - - Target root = 1 - Target symmetry = none - Ground state energy = -40.126718912639 - Excitation energy = 0.375830794910 - Excited state energy = -39.750888117729 - - stored tddft:energy -39.750888117729026 - fn_civecs: ./tddftvem_ch4_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_ch4_opt.civecs_single - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_ch4_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.91649024 1.35146110 1.47804345 1.200 - 3 -0.91649024 -1.35146110 1.47804345 1.200 - 4 -0.91649024 1.35146110 -1.47804345 1.200 - 5 0.91649024 -1.35146110 -1.47804345 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 84, 0 ) 0 - 2 ( 59, 0 ) 0 - 3 ( 59, 0 ) 0 - 4 ( 59, 0 ) 0 - 5 ( 59, 0 ) 0 - number of -cosmo- surface points = 320 - molecular surface = 52.856 angstrom**2 - molecular volume = 26.394 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.768 - SMD-CDS SASA (angstrom**2) = 73.065 - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 12.0s wall: 12.0s - - nroot: 1 -TDDFT Energy Check( 1) = 0.37583079491044 - - -Iterative solution of linear equations - No. of variables 145 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-04 - Start time 12.4 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 8.86D-02 12.5 - 2 2 1.04D-02 12.6 - 3 3 1.40D-03 12.7 - 4 4 2.16D-04 12.8 - 5 5 2.61D-05 12.9 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 -0.000000 - 1 0 1 0 0.000000 - 1 0 0 1 0.000000 - - 2 2 0 0 -8.022635 - 2 1 1 0 0.000000 - 2 1 0 1 0.000000 - 2 0 2 0 -9.585343 - 2 0 1 1 -0.000000 - 2 0 0 2 -9.977715 - - - No. of electrons (tr(P*S)): 0.1000000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #4 - (1) GS equilibrium total free energy = -40.1279422680 - (2) GS polarization free energy = -0.0019205705 ( -0.0523 eV) - (3) GSRF ES total free energy = -39.7521114731 - (4) GSRF ES polarization free energy = 0.0033261531 ( 0.0905 eV) - (5) GSRF excitation energy (3) - (1) = 0.3758307949 ( 10.2269 eV) - (6) VEM ES total free energy = -39.7275486229 - (7) VEM ES polarization free energy = 0.0013960542 ( 0.0380 eV) - (8) fast polarization component of (7) = -0.0003272167 ( -0.0089 eV) - (9) 1/2 * delV * delQdyn term = -0.0019300989 ( -0.0525 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.4003936452 ( 10.8953 eV) - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 c 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 - 2 h 0.916490 1.351461 1.478043 0.013523 -0.005878 -0.000659 - 3 h -0.916490 -1.351461 1.478043 -0.013523 0.005878 -0.000659 - 4 h -0.916490 1.351461 -1.478043 -0.013523 -0.005878 0.000659 - 5 h 0.916490 -1.351461 -1.478043 0.013523 0.005878 0.000659 - - TDDFT Gradient time cpu: 1.3s wall: 1.3s - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - c def2-svp 6 14 3s2p1d - h def2-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - a1 10 - b1 8 - b2 8 - b3 8 - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 20.49 - screen = (eps-1)/(eps ) = 0.95120 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.91649024 1.35146110 1.47804345 1.200 - 3 -0.91649024 -1.35146110 1.47804345 1.200 - 4 -0.91649024 1.35146110 -1.47804345 1.200 - 5 0.91649024 -1.35146110 -1.47804345 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 84, 0 ) 0 - 2 ( 59, 0 ) 0 - 3 ( 59, 0 ) 0 - 4 ( 59, 0 ) 0 - 5 ( 59, 0 ) 0 - number of -cosmo- surface points = 320 - molecular surface = 52.856 angstrom**2 - molecular volume = 26.394 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 6.000 1.850 - 2 1.000 1.200 - 3 1.000 1.200 - 4 1.000 1.200 - 5 1.000 1.200 - ...... end of -cosmo- initialization ...... - - - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.768 - SMD-CDS SASA (angstrom**2) = 73.065 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 34 - number of shells: 18 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.000 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 b1 3 b2 4 b3 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 b2 5 b3 - 6 a1 7 b3 8 b1 9 b2 10 b3 - 11 b2 12 b1 13 a1 14 a1 15 b3 - - Time after variat. SCF: 13.3 - Time prior to 1st pass: 13.3 - - Integral file = ./tddftvem_ch4_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.471D+04 #integrals = 1.809D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.01 26013302 - Stack Space remaining (MW): 26.21 26214060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0 1 -40.1254547086 -5.27D+01 1.90D-17 13.4 - d= 0,ls=0.0 2 -40.1254547086 -2.84D-14 3.05D-16 13.5 - - - Total DFT energy = -40.125454708567 - One electron energy = -78.005942467221 - Coulomb energy = 31.742334221954 - Exchange-Corr. energy = -6.457815733473 - Nuclear repulsion energy = 12.583413543316 - - COSMO energy = 0.012555726858 - - Numeric. integr. density = 0.000000000000 - - Total iterative time = 0.2s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 2.0 2.0 - b1 1.0 1.0 - b2 1.0 1.0 - b3 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.124797D+01 Symmetry=a1 - MO Center= 2.0D-18, 8.4D-18, 2.4D-18, r^2= 2.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.990823 1 C s 2 0.035979 1 C s - - Vector 2 Occ=2.000000D+00 E=-9.054060D-01 Symmetry=a1 - MO Center= 9.1D-18, -1.5D-17, 1.7D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475763 1 C s 1 -0.242172 1 C s - 3 0.212451 1 C s 15 0.168495 2 H s - 20 0.168495 3 H s 25 0.168495 4 H s - 30 0.168495 5 H s - - Vector 3 Occ=2.000000D+00 E=-5.719935D-01 Symmetry=b1 - MO Center= 3.4D-15, 7.1D-16, 1.1D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.411834 1 C pz 15 0.224497 2 H s - 20 0.224497 3 H s 25 -0.224497 4 H s - 30 -0.224497 5 H s 9 0.184387 1 C pz - 16 0.083065 2 H s 21 0.083065 3 H s - 26 -0.083065 4 H s 31 -0.083065 5 H s - - Vector 4 Occ=2.000000D+00 E=-5.420311D-01 Symmetry=b2 - MO Center= -3.3D-15, 1.5D-17, 3.0D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.416211 1 C py 15 0.221401 2 H s - 20 -0.221401 3 H s 25 0.221401 4 H s - 30 -0.221401 5 H s 8 0.206599 1 C py - 16 0.091731 2 H s 21 -0.091731 3 H s - 26 0.091731 4 H s 31 -0.091731 5 H s - - Vector 5 Occ=2.000000D+00 E=-4.510548D-01 Symmetry=b3 - MO Center= -6.3D-17, -9.4D-17, -4.4D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.422504 1 C px 7 0.273576 1 C px - 15 0.216665 2 H s 20 -0.216665 3 H s - 25 -0.216665 4 H s 30 0.216665 5 H s - 16 0.127204 2 H s 21 -0.127204 3 H s - 26 -0.127204 4 H s 31 0.127204 5 H s - - Vector 6 Occ=0.000000D+00 E= 1.782115D-01 Symmetry=a1 - MO Center= 3.7D-17, 1.4D-16, 1.7D-16, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.729296 1 C s 16 -1.012657 2 H s - 21 -1.012657 3 H s 26 -1.012657 4 H s - 31 -1.012657 5 H s 2 0.151697 1 C s - 1 -0.138501 1 C s - - Vector 7 Occ=0.000000D+00 E= 2.315253D-01 Symmetry=b3 - MO Center= -9.4D-15, -3.0D-13, -2.2D-13, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.019560 1 C px 16 -0.956219 2 H s - 21 0.956219 3 H s 26 0.956219 4 H s - 31 -0.956219 5 H s 4 0.290107 1 C px - 15 -0.122691 2 H s 20 0.122691 3 H s - 25 0.122691 4 H s 30 -0.122691 5 H s - - Vector 8 Occ=0.000000D+00 E= 2.611708D-01 Symmetry=b1 - MO Center= 1.2D-16, 2.9D-13, -1.7D-15, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.460607 1 C pz 16 -1.207962 2 H s - 21 -1.207962 3 H s 26 1.207962 4 H s - 31 1.207962 5 H s 6 0.299465 1 C pz - - Vector 9 Occ=0.000000D+00 E= 2.654453D-01 Symmetry=b2 - MO Center= 9.7D-16, 1.7D-15, 2.2D-13, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.380401 1 C py 16 -1.212546 2 H s - 21 1.212546 3 H s 26 -1.212546 4 H s - 31 1.212546 5 H s 5 0.306613 1 C py - - Vector 10 Occ=0.000000D+00 E= 5.532747D-01 Symmetry=b3 - MO Center= 7.2D-15, -1.3D-14, -4.0D-15, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.631742 2 H s 21 -0.631742 3 H s - 26 -0.631742 4 H s 31 0.631742 5 H s - 7 0.536424 1 C px 15 -0.497156 2 H s - 20 0.497156 3 H s 25 0.497156 4 H s - 30 -0.497156 5 H s 4 -0.351040 1 C px - - Vector 11 Occ=0.000000D+00 E= 6.474887D-01 Symmetry=b2 - MO Center= -1.8D-14, 1.2D-14, 1.6D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.396640 1 C py 15 -0.540274 2 H s - 20 0.540274 3 H s 25 -0.540274 4 H s - 30 0.540274 5 H s 5 -0.299020 1 C py - 13 0.093533 1 C d 1 16 -0.048400 2 H s - 21 0.048400 3 H s 26 -0.048400 4 H s - - Vector 12 Occ=0.000000D+00 E= 6.981986D-01 Symmetry=b1 - MO Center= 1.8D-14, 1.8D-15, -2.3D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.786932 1 C pz 15 -0.546388 2 H s - 20 -0.546388 3 H s 25 0.546388 4 H s - 30 0.546388 5 H s 6 -0.341197 1 C pz - 16 -0.258178 2 H s 21 -0.258178 3 H s - 26 0.258178 4 H s 31 0.258178 5 H s - - Vector 13 Occ=0.000000D+00 E= 8.157721D-01 Symmetry=a1 - MO Center= 3.4D-15, -2.4D-15, -1.6D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.059592 1 C s 2 -2.138932 1 C s - 16 -1.122557 2 H s 21 -1.122557 3 H s - 26 -1.122557 4 H s 31 -1.122557 5 H s - 1 0.313195 1 C s 15 0.079345 2 H s - 20 0.079345 3 H s 25 0.079345 4 H s - - Vector 14 Occ=0.000000D+00 E= 8.477770D-01 Symmetry=a1 - MO Center= -2.1D-16, -8.9D-15, -1.9D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.892814 1 C s 15 -0.706608 2 H s - 20 -0.706608 3 H s 25 -0.706608 4 H s - 30 -0.706608 5 H s 2 -0.395884 1 C s - 12 -0.092223 1 C d 0 14 0.081505 1 C d 2 - 19 -0.068984 2 H pz 24 -0.068984 3 H pz - - Vector 15 Occ=0.000000D+00 E= 8.537579D-01 Symmetry=b3 - MO Center= -4.2D-16, -3.6D-16, -5.5D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.312112 1 C px 4 -0.974044 1 C px - 16 -0.891501 2 H s 21 0.891501 3 H s - 26 0.891501 4 H s 31 -0.891501 5 H s - 15 0.319364 2 H s 20 -0.319364 3 H s - 25 -0.319364 4 H s 30 0.319364 5 H s - - Vector 16 Occ=0.000000D+00 E= 8.958619D-01 Symmetry=b2 - MO Center= -6.7D-17, 5.2D-16, 6.3D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.577426 1 C py 5 -0.958717 1 C py - 16 -0.954375 2 H s 21 0.954375 3 H s - 26 -0.954375 4 H s 31 0.954375 5 H s - 15 0.324636 2 H s 20 -0.324636 3 H s - 25 0.324636 4 H s 30 -0.324636 5 H s - - Vector 17 Occ=0.000000D+00 E= 8.991612D-01 Symmetry=b1 - MO Center= -5.7D-16, 1.2D-14, 4.0D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.535041 1 C pz 6 -0.929014 1 C pz - 16 -0.917400 2 H s 21 -0.917400 3 H s - 26 0.917400 4 H s 31 0.917400 5 H s - 15 0.343193 2 H s 20 0.343193 3 H s - 25 -0.343193 4 H s 30 -0.343193 5 H s - - Vector 18 Occ=0.000000D+00 E= 1.271513D+00 Symmetry=a1 - MO Center= 3.8D-17, 7.0D-16, -1.9D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.569145 1 C s 12 0.300147 1 C d 0 - 18 -0.281577 2 H py 23 0.281577 3 H py - 28 -0.281577 4 H py 33 0.281577 5 H py - 19 0.238024 2 H pz 24 0.238024 3 H pz - 29 -0.238024 4 H pz 34 -0.238024 5 H pz - - Vector 19 Occ=0.000000D+00 E= 1.494695D+00 Symmetry=a1 - MO Center= -9.4D-16, 1.7D-15, 3.9D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.233233 1 C s 2 -0.492972 1 C s - 17 -0.377275 2 H px 22 0.377275 3 H px - 27 0.377275 4 H px 32 -0.377275 5 H px - 14 -0.338932 1 C d 2 16 -0.198030 2 H s - 21 -0.198030 3 H s 26 -0.198030 4 H s - - Vector 20 Occ=0.000000D+00 E= 1.672155D+00 Symmetry=b2 - MO Center= -1.1D-14, -1.6D-15, 4.8D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.568496 1 C py 17 0.355000 2 H px - 22 0.355000 3 H px 27 -0.355000 4 H px - 32 -0.355000 5 H px 19 -0.258036 2 H pz - 24 0.258036 3 H pz 29 0.258036 4 H pz - 34 -0.258036 5 H pz 13 -0.252508 1 C d 1 - - Vector 21 Occ=0.000000D+00 E= 1.695204D+00 Symmetry=b1 - MO Center= 1.3D-14, 5.7D-15, -3.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.525717 1 C pz 17 0.371559 2 H px - 22 -0.371559 3 H px 27 0.371559 4 H px - 32 -0.371559 5 H px 18 -0.278300 2 H py - 23 0.278300 3 H py 28 0.278300 4 H py - 33 -0.278300 5 H py 10 0.219222 1 C d -2 - - Vector 22 Occ=0.000000D+00 E= 1.828603D+00 Symmetry=b3 - MO Center= 4.9D-16, -1.8D-15, 3.4D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.366559 2 H pz 24 -0.366559 3 H pz - 29 0.366559 4 H pz 34 -0.366559 5 H pz - 18 -0.311246 2 H py 23 -0.311246 3 H py - 28 0.311246 4 H py 33 0.311246 5 H py - 7 -0.190231 1 C px 17 0.156272 2 H px - - Vector 23 Occ=0.000000D+00 E= 1.973599D+00 Symmetry=b3 - MO Center= 9.7D-16, -6.8D-15, 1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.424306 1 C px 17 -0.425495 2 H px - 22 -0.425495 3 H px 27 -0.425495 4 H px - 32 -0.425495 5 H px 11 0.273590 1 C d -1 - 18 -0.220013 2 H py 23 -0.220013 3 H py - 28 0.220013 4 H py 33 0.220013 5 H py - - Vector 24 Occ=0.000000D+00 E= 1.992381D+00 Symmetry=b1 - MO Center= -7.0D-16, 3.1D-15, -2.8D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.255420 1 C pz 19 -0.460092 2 H pz - 24 -0.460092 3 H pz 29 -0.460092 4 H pz - 34 -0.460092 5 H pz 15 -0.311305 2 H s - 20 -0.311305 3 H s 25 0.311305 4 H s - 30 0.311305 5 H s 18 0.231969 2 H py - - Vector 25 Occ=0.000000D+00 E= 2.064574D+00 Symmetry=b2 - MO Center= -4.0D-15, -3.3D-16, -3.4D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.896486 1 C py 18 -0.463922 2 H py - 23 -0.463922 3 H py 28 -0.463922 4 H py - 33 -0.463922 5 H py 13 -0.243514 1 C d 1 - 15 -0.225417 2 H s 20 0.225417 3 H s - 25 -0.225417 4 H s 30 0.225417 5 H s - - Vector 26 Occ=0.000000D+00 E= 2.267300D+00 Symmetry=b3 - MO Center= 1.1D-14, -5.5D-15, -2.4D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.595316 1 C px 4 0.402702 1 C px - 16 -0.372970 2 H s 21 0.372970 3 H s - 26 0.372970 4 H s 31 -0.372970 5 H s - 18 0.366361 2 H py 23 0.366361 3 H py - 28 -0.366361 4 H py 33 -0.366361 5 H py - - Vector 27 Occ=0.000000D+00 E= 2.279834D+00 Symmetry=b1 - MO Center= 5.0D-15, 3.7D-15, 9.2D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.586580 1 C pz 6 0.578304 1 C pz - 10 -0.508836 1 C d -2 17 0.395885 2 H px - 22 -0.395885 3 H px 27 0.395885 4 H px - 32 -0.395885 5 H px 18 0.330884 2 H py - 23 -0.330884 3 H py 28 -0.330884 4 H py - - Vector 28 Occ=0.000000D+00 E= 2.332603D+00 Symmetry=b2 - MO Center= -2.1D-15, -2.8D-15, -3.3D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.720759 1 C py 5 0.517460 1 C py - 13 0.437305 1 C d 1 17 0.399311 2 H px - 22 0.399311 3 H px 27 -0.399311 4 H px - 32 -0.399311 5 H px 19 0.364848 2 H pz - 24 -0.364848 3 H pz 29 -0.364848 4 H pz - - Vector 29 Occ=0.000000D+00 E= 2.447981D+00 Symmetry=a1 - MO Center= -8.4D-15, 4.5D-16, -9.7D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.823138 1 C s 14 0.548800 1 C d 2 - 19 0.374067 2 H pz 24 0.374067 3 H pz - 29 -0.374067 4 H pz 34 -0.374067 5 H pz - 18 0.333537 2 H py 23 -0.333537 3 H py - 28 0.333537 4 H py 33 -0.333537 5 H py - - Vector 30 Occ=0.000000D+00 E= 2.782380D+00 Symmetry=a1 - MO Center= 5.6D-17, 4.3D-16, 1.1D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.766527 1 C d 0 14 0.728156 1 C d 2 - 19 -0.356581 2 H pz 24 -0.356581 3 H pz - 29 0.356581 4 H pz 34 0.356581 5 H pz - 3 -0.311621 1 C s 2 -0.255876 1 C s - 18 0.222778 2 H py 23 -0.222778 3 H py - - Vector 31 Occ=0.000000D+00 E= 2.946047D+00 Symmetry=a1 - MO Center= 1.7D-15, 5.1D-15, 4.2D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.227716 1 C s 2 1.036185 1 C s - 12 0.761244 1 C d 0 14 -0.550240 1 C d 2 - 15 -0.463174 2 H s 20 -0.463174 3 H s - 25 -0.463174 4 H s 30 -0.463174 5 H s - 17 0.426295 2 H px 22 -0.426295 3 H px - - Vector 32 Occ=0.000000D+00 E= 3.002113D+00 Symmetry=b1 - MO Center= -1.2D-14, 3.0D-15, -6.6D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.111460 1 C d -2 6 0.941583 1 C pz - 9 0.825916 1 C pz 15 -0.523652 2 H s - 20 -0.523652 3 H s 25 0.523652 4 H s - 30 0.523652 5 H s 19 0.427845 2 H pz - 24 0.427845 3 H pz 29 0.427845 4 H pz - - Vector 33 Occ=0.000000D+00 E= 3.059025D+00 Symmetry=b2 - MO Center= 1.3D-14, -4.2D-15, -1.8D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.172203 1 C d 1 5 -0.863818 1 C py - 8 -0.654133 1 C py 15 0.496732 2 H s - 20 -0.496732 3 H s 25 0.496732 4 H s - 30 -0.496732 5 H s 19 -0.454069 2 H pz - 24 0.454069 3 H pz 29 0.454069 4 H pz - - Vector 34 Occ=0.000000D+00 E= 3.405933D+00 Symmetry=b3 - MO Center= -4.2D-15, -1.1D-15, 2.4D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.517875 1 C d -1 4 0.635271 1 C px - 15 -0.540013 2 H s 20 0.540013 3 H s - 25 0.540013 4 H s 30 -0.540013 5 H s - 19 0.425450 2 H pz 24 -0.425450 3 H pz - 29 0.425450 4 H pz 34 -0.425450 5 H pz - - ------------------------------------------------------------- -EAF file 0: "./tddftvem_ch4_opt.aoints.0" size=524288 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 1 1 0 0 0 - data(b): 5.24e+05 5.24e+05 0.00e+00 0.00e+00 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 16.169784296573 0.000000000000 0.000000000000 - 0.000000000000 12.192936158553 0.000000000000 - 0.000000000000 0.000000000000 10.749064192527 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -7.344337 -5.352077 -5.352077 3.359817 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -6.151323 -6.728555 -6.728555 7.305788 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.663647 -7.201049 -7.201049 8.738450 - - - Parallel integral file used 5 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - General Information - ------------------- - No. of orbitals : 68 - Alpha orbitals : 34 - Beta orbitals : 34 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 34 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-08 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.00 - - TDDFT Information - ----------------- - Calculation type : CIS - Wavefunction type : Restricted singlets - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.91649024 1.35146110 1.47804345 1.200 - 3 -0.91649024 -1.35146110 1.47804345 1.200 - 4 -0.91649024 1.35146110 -1.47804345 1.200 - 5 0.91649024 -1.35146110 -1.47804345 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 84, 0 ) 0 - 2 ( 59, 0 ) 0 - 3 ( 59, 0 ) 0 - 4 ( 59, 0 ) 0 - 5 ( 59, 0 ) 0 - number of -cosmo- surface points = 320 - molecular surface = 52.856 angstrom**2 - molecular volume = 26.394 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.768 - SMD-CDS SASA (angstrom**2) = 73.065 - - - Memory Information - ------------------ - Available GA space size is 104855484 doubles - Available MA space size is 52424196 doubles - Length of a trial vector is 145 - Estimated peak GA usage is 1839861 doubles - Estimated peak MA usage is 600 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 5 6 b3 -0.451 0.178 17.123 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.73E-01 0.10+100 0.1 - 2 2 0 0.20E-01 0.97E-02 0.1 - 3 3 0 0.91E-02 0.60E-03 0.1 - 4 4 0 0.15E-02 0.57E-04 0.1 - 5 5 0 0.39E-03 0.14E-05 0.1 - 6 6 0 0.19E-03 0.83E-07 0.1 - 7 7 1 0.25E-04 0.99E-08 0.1 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state a1 -40.125454708567 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3 0.370848439 a.u. 10.0913 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.78702 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ -1.91219 ZZ -0.00000 - Dipole Oscillator Strength 0.1531354234 - Electric Quadrupole 0.0000009931 - Magnetic Dipole 0.0000000067 - Total Oscillator Strength 0.1531364232 - - Occ. 3 b1 --- Virt. 9 b2 -0.08694 - Occ. 4 b2 --- Virt. 8 b1 -0.11393 - Occ. 5 b3 --- Virt. 6 a1 -0.98389 - Occ. 5 b3 --- Virt. 13 a1 0.09608 - - Target root = 1 - Target symmetry = none - Ground state energy = -40.125454708567 - Excitation energy = 0.370848439101 - Excited state energy = -39.754606269466 - - stored tddft:energy -39.75460626946603 - fn_civecs: ./tddftvem_ch4_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_ch4_opt.civecs_single - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_ch4_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.91649024 1.35146110 1.47804345 1.200 - 3 -0.91649024 -1.35146110 1.47804345 1.200 - 4 -0.91649024 1.35146110 -1.47804345 1.200 - 5 0.91649024 -1.35146110 -1.47804345 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 84, 0 ) 0 - 2 ( 59, 0 ) 0 - 3 ( 59, 0 ) 0 - 4 ( 59, 0 ) 0 - 5 ( 59, 0 ) 0 - number of -cosmo- surface points = 320 - molecular surface = 52.856 angstrom**2 - molecular volume = 26.394 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.768 - SMD-CDS SASA (angstrom**2) = 73.065 - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 14.5s wall: 14.5s - - nroot: 1 -TDDFT Energy Check( 1) = 0.37084843910084 - - -Iterative solution of linear equations - No. of variables 145 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-04 - Start time 14.9 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 8.88D-02 15.0 - 2 2 1.05D-02 15.1 - 3 3 1.40D-03 15.2 - 4 4 2.19D-04 15.3 - 5 5 2.68D-05 15.4 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 0.000000 - 1 0 1 0 0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -8.022661 - 2 1 1 0 -0.000000 - 2 1 0 1 0.000000 - 2 0 2 0 -9.586687 - 2 0 1 1 0.000000 - 2 0 0 2 -9.979530 - - - No. of electrons (tr(P*S)): 0.1000000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #5 - (1) GS equilibrium total free energy = -40.1279422680 - (2) GS polarization free energy = -0.0019205705 ( -0.0523 eV) - (3) GSRF ES total free energy = -39.7521114731 - (4) GSRF ES polarization free energy = 0.0033243039 ( 0.0905 eV) - (5) GSRF excitation energy (3) - (1) = 0.3758307949 ( 10.2269 eV) - (6) VEM ES total free energy = -39.7551642849 - (7) VEM ES polarization free energy = 0.0013947599 ( 0.0380 eV) - (8) fast polarization component of (7) = -0.0003275529 ( -0.0089 eV) - (9) 1/2 * delV * delQdyn term = -0.0019295440 ( -0.0525 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.3727779831 ( 10.1438 eV) - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 c 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 - 2 h 0.916490 1.351461 1.478043 0.013714 -0.005322 0.000134 - 3 h -0.916490 -1.351461 1.478043 -0.013714 0.005322 0.000134 - 4 h -0.916490 1.351461 -1.478043 -0.013714 -0.005322 -0.000134 - 5 h 0.916490 -1.351461 -1.478043 0.013714 0.005322 -0.000134 - - TDDFT Gradient time cpu: 1.3s wall: 1.3s - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - c def2-svp 6 14 3s2p1d - h def2-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - a1 10 - b1 8 - b2 8 - b3 8 - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 20.49 - screen = (eps-1)/(eps ) = 0.95120 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.91649024 1.35146110 1.47804345 1.200 - 3 -0.91649024 -1.35146110 1.47804345 1.200 - 4 -0.91649024 1.35146110 -1.47804345 1.200 - 5 0.91649024 -1.35146110 -1.47804345 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 84, 0 ) 0 - 2 ( 59, 0 ) 0 - 3 ( 59, 0 ) 0 - 4 ( 59, 0 ) 0 - 5 ( 59, 0 ) 0 - number of -cosmo- surface points = 320 - molecular surface = 52.856 angstrom**2 - molecular volume = 26.394 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 6.000 1.850 - 2 1.000 1.200 - 3 1.000 1.200 - 4 1.000 1.200 - 5 1.000 1.200 - ...... end of -cosmo- initialization ...... - - - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.768 - SMD-CDS SASA (angstrom**2) = 73.065 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 34 - number of shells: 18 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.000 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 b1 3 b2 4 b3 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 b2 5 b3 - 6 a1 7 b3 8 b1 9 b2 10 b3 - 11 b2 12 b1 13 a1 14 a1 15 b3 - - Time after variat. SCF: 15.8 - Time prior to 1st pass: 15.8 - - Integral file = ./tddftvem_ch4_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.471D+04 #integrals = 1.809D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.01 26013302 - Stack Space remaining (MW): 26.21 26214060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0 1 -40.1254551541 -5.27D+01 1.18D-17 15.9 - d= 0,ls=0.0 2 -40.1254551541 7.11D-15 1.21D-17 16.0 - - - Total DFT energy = -40.125455154136 - One electron energy = -78.005962410695 - Coulomb energy = 31.742334221954 - Exchange-Corr. energy = -6.457815733473 - Nuclear repulsion energy = 12.583413543316 - - COSMO energy = 0.012575224762 - - Numeric. integr. density = 0.000000000000 - - Total iterative time = 0.2s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 2.0 2.0 - b1 1.0 1.0 - b2 1.0 1.0 - b3 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.124797D+01 Symmetry=a1 - MO Center= 2.0D-18, 8.4D-18, 2.4D-18, r^2= 2.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.990823 1 C s 2 0.035979 1 C s - - Vector 2 Occ=2.000000D+00 E=-9.054082D-01 Symmetry=a1 - MO Center= 9.1D-18, -1.5D-17, 1.7D-17, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.475763 1 C s 1 -0.242172 1 C s - 3 0.212451 1 C s 15 0.168495 2 H s - 20 0.168495 3 H s 25 0.168495 4 H s - 30 0.168495 5 H s - - Vector 3 Occ=2.000000D+00 E=-5.719953D-01 Symmetry=b1 - MO Center= 3.4D-15, 7.1D-16, 1.1D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.411834 1 C pz 15 0.224497 2 H s - 20 0.224497 3 H s 25 -0.224497 4 H s - 30 -0.224497 5 H s 9 0.184387 1 C pz - 16 0.083065 2 H s 21 0.083065 3 H s - 26 -0.083065 4 H s 31 -0.083065 5 H s - - Vector 4 Occ=2.000000D+00 E=-5.420330D-01 Symmetry=b2 - MO Center= -3.3D-15, -2.3D-17, 2.6D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.416211 1 C py 15 0.221401 2 H s - 20 -0.221401 3 H s 25 0.221401 4 H s - 30 -0.221401 5 H s 8 0.206599 1 C py - 16 0.091731 2 H s 21 -0.091731 3 H s - 26 0.091731 4 H s 31 -0.091731 5 H s - - Vector 5 Occ=2.000000D+00 E=-4.510561D-01 Symmetry=b3 - MO Center= -4.2D-17, -6.0D-17, -6.9D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.422504 1 C px 7 0.273576 1 C px - 15 0.216665 2 H s 20 -0.216665 3 H s - 25 -0.216665 4 H s 30 0.216665 5 H s - 16 0.127204 2 H s 21 -0.127204 3 H s - 26 -0.127204 4 H s 31 0.127204 5 H s - - Vector 6 Occ=0.000000D+00 E= 1.782116D-01 Symmetry=a1 - MO Center= -9.9D-17, 1.7D-16, -2.0D-16, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.729296 1 C s 16 -1.012657 2 H s - 21 -1.012657 3 H s 26 -1.012657 4 H s - 31 -1.012657 5 H s 2 0.151697 1 C s - 1 -0.138501 1 C s - - Vector 7 Occ=0.000000D+00 E= 2.315247D-01 Symmetry=b3 - MO Center= -2.4D-16, -2.5D-16, -4.9D-17, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.019560 1 C px 16 -0.956219 2 H s - 21 0.956219 3 H s 26 0.956219 4 H s - 31 -0.956219 5 H s 4 0.290107 1 C px - 15 -0.122691 2 H s 20 0.122691 3 H s - 25 0.122691 4 H s 30 -0.122691 5 H s - - Vector 8 Occ=0.000000D+00 E= 2.611717D-01 Symmetry=b1 - MO Center= 2.3D-16, 7.7D-17, 1.2D-15, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.460607 1 C pz 16 -1.207962 2 H s - 21 -1.207962 3 H s 26 1.207962 4 H s - 31 1.207962 5 H s 6 0.299465 1 C pz - - Vector 9 Occ=0.000000D+00 E= 2.654462D-01 Symmetry=b2 - MO Center= 1.2D-16, -7.4D-16, 4.8D-16, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.380401 1 C py 16 -1.212546 2 H s - 21 1.212546 3 H s 26 -1.212546 4 H s - 31 1.212546 5 H s 5 0.306613 1 C py - - Vector 10 Occ=0.000000D+00 E= 5.532738D-01 Symmetry=b3 - MO Center= 7.1D-15, -1.3D-14, -4.0D-15, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.631742 2 H s 21 -0.631742 3 H s - 26 -0.631742 4 H s 31 0.631742 5 H s - 7 0.536424 1 C px 15 -0.497156 2 H s - 20 0.497156 3 H s 25 0.497156 4 H s - 30 -0.497156 5 H s 4 -0.351040 1 C px - - Vector 11 Occ=0.000000D+00 E= 6.474856D-01 Symmetry=b2 - MO Center= -1.8D-14, 1.2D-14, 5.0D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.396640 1 C py 15 -0.540274 2 H s - 20 0.540274 3 H s 25 -0.540274 4 H s - 30 0.540274 5 H s 5 -0.299020 1 C py - 13 0.093533 1 C d 1 16 -0.048400 2 H s - 21 0.048400 3 H s 26 -0.048400 4 H s - - Vector 12 Occ=0.000000D+00 E= 6.981955D-01 Symmetry=b1 - MO Center= 1.8D-14, 2.2D-15, -5.4D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.786932 1 C pz 15 -0.546388 2 H s - 20 -0.546388 3 H s 25 0.546388 4 H s - 30 0.546388 5 H s 6 -0.341197 1 C pz - 16 -0.258178 2 H s 21 -0.258178 3 H s - 26 0.258178 4 H s 31 0.258178 5 H s - - Vector 13 Occ=0.000000D+00 E= 8.157706D-01 Symmetry=a1 - MO Center= -3.8D-15, -2.0D-15, -5.0D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.059592 1 C s 2 -2.138932 1 C s - 16 -1.122557 2 H s 21 -1.122557 3 H s - 26 -1.122557 4 H s 31 -1.122557 5 H s - 1 0.313195 1 C s 15 0.079345 2 H s - 20 0.079345 3 H s 25 0.079345 4 H s - - Vector 14 Occ=0.000000D+00 E= 8.477751D-01 Symmetry=a1 - MO Center= -3.9D-15, -9.1D-15, 5.5D-18, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.892814 1 C s 15 -0.706608 2 H s - 20 -0.706608 3 H s 25 -0.706608 4 H s - 30 -0.706608 5 H s 2 -0.395884 1 C s - 12 -0.092223 1 C d 0 14 0.081505 1 C d 2 - 19 -0.068984 2 H pz 24 -0.068984 3 H pz - - Vector 15 Occ=0.000000D+00 E= 8.537561D-01 Symmetry=b3 - MO Center= 4.3D-16, -2.9D-16, -5.2D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.312112 1 C px 4 -0.974044 1 C px - 16 -0.891501 2 H s 21 0.891501 3 H s - 26 0.891501 4 H s 31 -0.891501 5 H s - 15 0.319364 2 H s 20 -0.319364 3 H s - 25 -0.319364 4 H s 30 0.319364 5 H s - - Vector 16 Occ=0.000000D+00 E= 8.958606D-01 Symmetry=b2 - MO Center= 8.7D-17, 1.2D-15, 5.1D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.577426 1 C py 5 -0.958717 1 C py - 16 -0.954375 2 H s 21 0.954375 3 H s - 26 -0.954375 4 H s 31 0.954375 5 H s - 15 0.324636 2 H s 20 -0.324636 3 H s - 25 0.324636 4 H s 30 -0.324636 5 H s - - Vector 17 Occ=0.000000D+00 E= 8.991601D-01 Symmetry=b1 - MO Center= -1.1D-15, 1.1D-14, -9.0D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.535041 1 C pz 6 -0.929014 1 C pz - 16 -0.917400 2 H s 21 -0.917400 3 H s - 26 0.917400 4 H s 31 0.917400 5 H s - 15 0.343193 2 H s 20 0.343193 3 H s - 25 -0.343193 4 H s 30 -0.343193 5 H s - - Vector 18 Occ=0.000000D+00 E= 1.271511D+00 Symmetry=a1 - MO Center= -9.8D-17, 6.6D-16, -1.2D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.569145 1 C s 12 0.300147 1 C d 0 - 18 -0.281577 2 H py 23 0.281577 3 H py - 28 -0.281577 4 H py 33 0.281577 5 H py - 19 0.238024 2 H pz 24 0.238024 3 H pz - 29 -0.238024 4 H pz 34 -0.238024 5 H pz - - Vector 19 Occ=0.000000D+00 E= 1.494694D+00 Symmetry=a1 - MO Center= -1.4D-15, 1.6D-15, 4.1D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.233233 1 C s 2 -0.492972 1 C s - 17 -0.377275 2 H px 22 0.377275 3 H px - 27 0.377275 4 H px 32 -0.377275 5 H px - 14 -0.338932 1 C d 2 16 -0.198030 2 H s - 21 -0.198030 3 H s 26 -0.198030 4 H s - - Vector 20 Occ=0.000000D+00 E= 1.672154D+00 Symmetry=b2 - MO Center= -1.1D-14, -1.5D-15, 4.0D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.568496 1 C py 17 0.355000 2 H px - 22 0.355000 3 H px 27 -0.355000 4 H px - 32 -0.355000 5 H px 19 -0.258036 2 H pz - 24 0.258036 3 H pz 29 0.258036 4 H pz - 34 -0.258036 5 H pz 13 -0.252508 1 C d 1 - - Vector 21 Occ=0.000000D+00 E= 1.695203D+00 Symmetry=b1 - MO Center= 1.3D-14, 5.2D-15, -3.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.525717 1 C pz 17 0.371559 2 H px - 22 -0.371559 3 H px 27 0.371559 4 H px - 32 -0.371559 5 H px 18 -0.278300 2 H py - 23 0.278300 3 H py 28 0.278300 4 H py - 33 -0.278300 5 H py 10 0.219222 1 C d -2 - - Vector 22 Occ=0.000000D+00 E= 1.828602D+00 Symmetry=b3 - MO Center= 1.7D-16, -4.9D-15, 1.4D-17, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.366559 2 H pz 24 -0.366559 3 H pz - 29 0.366559 4 H pz 34 -0.366559 5 H pz - 18 -0.311246 2 H py 23 -0.311246 3 H py - 28 0.311246 4 H py 33 0.311246 5 H py - 7 -0.190231 1 C px 17 0.156272 2 H px - - Vector 23 Occ=0.000000D+00 E= 1.973599D+00 Symmetry=b3 - MO Center= 1.0D-15, -6.7D-15, 1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.424306 1 C px 17 -0.425495 2 H px - 22 -0.425495 3 H px 27 -0.425495 4 H px - 32 -0.425495 5 H px 11 0.273590 1 C d -1 - 18 -0.220013 2 H py 23 -0.220013 3 H py - 28 0.220013 4 H py 33 0.220013 5 H py - - Vector 24 Occ=0.000000D+00 E= 1.992380D+00 Symmetry=b1 - MO Center= -7.4D-16, 6.0D-15, -2.7D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.255420 1 C pz 19 -0.460092 2 H pz - 24 -0.460092 3 H pz 29 -0.460092 4 H pz - 34 -0.460092 5 H pz 15 -0.311305 2 H s - 20 -0.311305 3 H s 25 0.311305 4 H s - 30 0.311305 5 H s 18 0.231969 2 H py - - Vector 25 Occ=0.000000D+00 E= 2.064572D+00 Symmetry=b2 - MO Center= -4.0D-15, -1.3D-16, -6.9D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.896486 1 C py 18 -0.463922 2 H py - 23 -0.463922 3 H py 28 -0.463922 4 H py - 33 -0.463922 5 H py 13 -0.243514 1 C d 1 - 15 -0.225417 2 H s 20 0.225417 3 H s - 25 -0.225417 4 H s 30 0.225417 5 H s - - Vector 26 Occ=0.000000D+00 E= 2.267299D+00 Symmetry=b3 - MO Center= 1.1D-14, -5.5D-15, -2.3D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.595316 1 C px 4 0.402702 1 C px - 16 -0.372970 2 H s 21 0.372970 3 H s - 26 0.372970 4 H s 31 -0.372970 5 H s - 18 0.366361 2 H py 23 0.366361 3 H py - 28 -0.366361 4 H py 33 -0.366361 5 H py - - Vector 27 Occ=0.000000D+00 E= 2.279833D+00 Symmetry=b1 - MO Center= 5.0D-15, 4.1D-15, 7.3D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.586580 1 C pz 6 0.578304 1 C pz - 10 -0.508836 1 C d -2 17 0.395885 2 H px - 22 -0.395885 3 H px 27 0.395885 4 H px - 32 -0.395885 5 H px 18 0.330884 2 H py - 23 -0.330884 3 H py 28 -0.330884 4 H py - - Vector 28 Occ=0.000000D+00 E= 2.332603D+00 Symmetry=b2 - MO Center= -2.0D-15, -2.9D-15, -2.1D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.720759 1 C py 5 0.517460 1 C py - 13 0.437305 1 C d 1 17 0.399311 2 H px - 22 0.399311 3 H px 27 -0.399311 4 H px - 32 -0.399311 5 H px 19 0.364848 2 H pz - 24 -0.364848 3 H pz 29 -0.364848 4 H pz - - Vector 29 Occ=0.000000D+00 E= 2.447979D+00 Symmetry=a1 - MO Center= -8.3D-15, 4.3D-16, -6.8D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.823138 1 C s 14 0.548800 1 C d 2 - 19 0.374067 2 H pz 24 0.374067 3 H pz - 29 -0.374067 4 H pz 34 -0.374067 5 H pz - 18 0.333537 2 H py 23 -0.333537 3 H py - 28 0.333537 4 H py 33 -0.333537 5 H py - - Vector 30 Occ=0.000000D+00 E= 2.782378D+00 Symmetry=a1 - MO Center= 3.3D-16, 5.0D-16, 1.0D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.766527 1 C d 0 14 0.728156 1 C d 2 - 19 -0.356581 2 H pz 24 -0.356581 3 H pz - 29 0.356581 4 H pz 34 0.356581 5 H pz - 3 -0.311621 1 C s 2 -0.255876 1 C s - 18 0.222778 2 H py 23 -0.222778 3 H py - - Vector 31 Occ=0.000000D+00 E= 2.946046D+00 Symmetry=a1 - MO Center= 1.6D-15, 4.9D-15, 4.0D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.227716 1 C s 2 1.036185 1 C s - 12 0.761244 1 C d 0 14 -0.550240 1 C d 2 - 15 -0.463174 2 H s 20 -0.463174 3 H s - 25 -0.463174 4 H s 30 -0.463174 5 H s - 17 0.426295 2 H px 22 -0.426295 3 H px - - Vector 32 Occ=0.000000D+00 E= 3.002112D+00 Symmetry=b1 - MO Center= -1.2D-14, 3.0D-15, -7.0D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.111460 1 C d -2 6 0.941583 1 C pz - 9 0.825916 1 C pz 15 -0.523652 2 H s - 20 -0.523652 3 H s 25 0.523652 4 H s - 30 0.523652 5 H s 19 0.427845 2 H pz - 24 0.427845 3 H pz 29 0.427845 4 H pz - - Vector 33 Occ=0.000000D+00 E= 3.059023D+00 Symmetry=b2 - MO Center= 1.3D-14, -3.8D-15, -1.9D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.172203 1 C d 1 5 -0.863818 1 C py - 8 -0.654133 1 C py 15 0.496732 2 H s - 20 -0.496732 3 H s 25 0.496732 4 H s - 30 -0.496732 5 H s 19 -0.454069 2 H pz - 24 0.454069 3 H pz 29 0.454069 4 H pz - - Vector 34 Occ=0.000000D+00 E= 3.405931D+00 Symmetry=b3 - MO Center= -4.1D-15, -1.1D-15, 2.3D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.517875 1 C d -1 4 0.635271 1 C px - 15 -0.540013 2 H s 20 0.540013 3 H s - 25 0.540013 4 H s 30 -0.540013 5 H s - 19 0.425450 2 H pz 24 -0.425450 3 H pz - 29 0.425450 4 H pz 34 -0.425450 5 H pz - - ------------------------------------------------------------- -EAF file 0: "./tddftvem_ch4_opt.aoints.0" size=524288 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 1 1 0 0 0 - data(b): 5.24e+05 5.24e+05 0.00e+00 0.00e+00 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 16.169784296573 0.000000000000 0.000000000000 - 0.000000000000 12.192936158553 0.000000000000 - 0.000000000000 0.000000000000 10.749064192527 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -7.344337 -5.352077 -5.352077 3.359817 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -6.151323 -6.728555 -6.728555 7.305788 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.663647 -7.201049 -7.201049 8.738450 - - - Parallel integral file used 5 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - General Information - ------------------- - No. of orbitals : 68 - Alpha orbitals : 34 - Beta orbitals : 34 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 34 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-08 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.00 - - TDDFT Information - ----------------- - Calculation type : CIS - Wavefunction type : Restricted singlets - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.91649024 1.35146110 1.47804345 1.200 - 3 -0.91649024 -1.35146110 1.47804345 1.200 - 4 -0.91649024 1.35146110 -1.47804345 1.200 - 5 0.91649024 -1.35146110 -1.47804345 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 84, 0 ) 0 - 2 ( 59, 0 ) 0 - 3 ( 59, 0 ) 0 - 4 ( 59, 0 ) 0 - 5 ( 59, 0 ) 0 - number of -cosmo- surface points = 320 - molecular surface = 52.856 angstrom**2 - molecular volume = 26.394 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.768 - SMD-CDS SASA (angstrom**2) = 73.065 - - - Memory Information - ------------------ - Available GA space size is 104855484 doubles - Available MA space size is 52424196 doubles - Length of a trial vector is 145 - Estimated peak GA usage is 1839861 doubles - Estimated peak MA usage is 600 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 5 6 b3 -0.451 0.178 17.123 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.73E-01 0.10+100 0.1 - 2 2 0 0.20E-01 0.97E-02 0.2 - 3 3 0 0.91E-02 0.60E-03 0.1 - 4 4 0 0.15E-02 0.57E-04 0.1 - 5 5 0 0.39E-03 0.14E-05 0.1 - 6 6 0 0.19E-03 0.83E-07 0.1 - 7 7 1 0.25E-04 0.99E-08 0.1 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state a1 -40.125455154136 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3 0.370849845 a.u. 10.0913 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.78702 Y -0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -1.91218 ZZ 0.00000 - Dipole Oscillator Strength 0.1531356234 - Electric Quadrupole 0.0000009931 - Magnetic Dipole 0.0000000067 - Total Oscillator Strength 0.1531366232 - - Occ. 3 b1 --- Virt. 9 b2 -0.08694 - Occ. 4 b2 --- Virt. 8 b1 -0.11393 - Occ. 5 b3 --- Virt. 6 a1 -0.98389 - Occ. 5 b3 --- Virt. 13 a1 0.09608 - - Target root = 1 - Target symmetry = none - Ground state energy = -40.125455154136 - Excitation energy = 0.370849844545 - Excited state energy = -39.754605309591 - - stored tddft:energy -39.75460530959142 - fn_civecs: ./tddftvem_ch4_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_ch4_opt.civecs_single - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_ch4_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.91649024 1.35146110 1.47804345 1.200 - 3 -0.91649024 -1.35146110 1.47804345 1.200 - 4 -0.91649024 1.35146110 -1.47804345 1.200 - 5 0.91649024 -1.35146110 -1.47804345 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 84, 0 ) 0 - 2 ( 59, 0 ) 0 - 3 ( 59, 0 ) 0 - 4 ( 59, 0 ) 0 - 5 ( 59, 0 ) 0 - number of -cosmo- surface points = 320 - molecular surface = 52.856 angstrom**2 - molecular volume = 26.394 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.768 - SMD-CDS SASA (angstrom**2) = 73.065 - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 17.0s wall: 17.0s - - nroot: 1 -TDDFT Energy Check( 1) = 0.37084984454499 - - -Iterative solution of linear equations - No. of variables 145 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-04 - Start time 17.4 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 8.88D-02 17.5 - 2 2 1.05D-02 17.6 - 3 3 1.40D-03 17.7 - 4 4 2.19D-04 17.8 - 5 5 2.68D-05 17.9 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 -0.000000 - 1 0 1 0 -0.000000 - 1 0 0 1 0.000000 - - 2 2 0 0 -8.022661 - 2 1 1 0 0.000000 - 2 1 0 1 -0.000000 - 2 0 2 0 -9.586687 - 2 0 1 1 -0.000000 - 2 0 0 2 -9.979531 - - - No. of electrons (tr(P*S)): 0.1000000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #6 - (1) GS equilibrium total free energy = -40.1279422680 - (2) GS polarization free energy = -0.0019205705 ( -0.0523 eV) - (3) GSRF ES total free energy = -39.7521114731 - (4) GSRF ES polarization free energy = 0.0033243061 ( 0.0905 eV) - (5) GSRF excitation energy (3) - (1) = 0.3758307949 ( 10.2269 eV) - (6) VEM ES total free energy = -39.7551628781 - (7) VEM ES polarization free energy = 0.0013947607 ( 0.0380 eV) - (8) fast polarization component of (7) = -0.0003275533 ( -0.0089 eV) - (9) 1/2 * delV * delQdyn term = -0.0019295454 ( -0.0525 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.3727793899 ( 10.1438 eV) - - VEM vertical excitation energy converged - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 c 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 - 2 h 0.916490 1.351461 1.478043 0.013713 -0.005322 0.000134 - 3 h -0.916490 -1.351461 1.478043 -0.013713 0.005322 0.000134 - 4 h -0.916490 1.351461 -1.478043 -0.013713 -0.005322 -0.000134 - 5 h 0.916490 -1.351461 -1.478043 0.013713 0.005322 -0.000134 - - TDDFT Gradient time cpu: 1.3s wall: 1.3s - no constraints, skipping 0. - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -39.75460531 -1.4D-02 0.01261 0.00681 0.09169 0.16846 18.3 - - - - - 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 1.16551 0.00253 - 2 Stretch 1 3 1.16551 0.00253 - 3 Stretch 1 4 1.16551 0.00253 - 4 Stretch 1 5 1.16551 0.00253 - 5 Bend 2 1 3 95.69985 0.00242 - 6 Bend 2 1 4 104.29907 0.00736 - 7 Bend 2 1 5 130.82111 -0.01261 - 8 Bend 3 1 4 130.82111 -0.01261 - 9 Bend 3 1 5 104.29907 0.00736 - 10 Bend 4 1 5 95.69985 0.00242 - - Restricting large step in mode 1 eval= 3.2D-02 step= 6.5D-01 new= 3.0D-01 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - c def2-svp 6 14 3s2p1d - h def2-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - a1 10 - b1 8 - b2 8 - b3 8 - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 20.49 - screen = (eps-1)/(eps ) = 0.95120 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.81225799 1.39505657 1.47706011 1.200 - 3 -0.81225799 -1.39505657 1.47706011 1.200 - 4 -0.81225799 1.39505657 -1.47706011 1.200 - 5 0.81225799 -1.39505657 -1.47706011 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 80, 0 ) 0 - 2 ( 58, 0 ) 0 - 3 ( 58, 0 ) 0 - 4 ( 58, 0 ) 0 - 5 ( 58, 0 ) 0 - number of -cosmo- surface points = 312 - molecular surface = 52.638 angstrom**2 - molecular volume = 26.326 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 6.000 1.850 - 2 1.000 1.200 - 3 1.000 1.200 - 4 1.000 1.200 - 5 1.000 1.200 - ...... end of -cosmo- initialization ...... - - - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.779 - SMD-CDS SASA (angstrom**2) = 72.768 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 34 - number of shells: 18 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.000 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 b1 3 b2 4 b3 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 b2 5 b3 - 6 a1 7 b3 8 b1 9 b2 10 b3 - 11 b2 12 b1 13 a1 14 a1 15 b3 - - Time after variat. SCF: 18.3 - Time prior to 1st pass: 18.3 - - Integral file = ./tddftvem_ch4_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.471D+04 #integrals = 1.809D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.01 26013254 - Stack Space remaining (MW): 26.21 26214060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -40.1133102943 -5.28D+01 1.20D-03 2.47D-03 18.5 - d= 0,ls=0.0,diis 2 -40.1138032531 -4.93D-04 4.20D-04 1.57D-04 18.6 - d= 0,ls=0.0,diis 3 -40.1138521268 -4.89D-05 1.01D-04 6.12D-06 18.7 - d= 0,ls=0.0,diis 4 -40.1138540009 -1.87D-06 1.87D-05 4.60D-07 18.8 - d= 0,ls=0.0,diis 5 -40.1138540903 -8.94D-08 5.32D-06 1.10D-08 18.9 - d= 0,ls=0.0,diis 6 -40.1138540930 -2.74D-09 6.01D-07 9.38D-11 19.0 - - - Total DFT energy = -40.113854093011 - One electron energy = -78.184880042092 - Coulomb energy = 31.825478872148 - Exchange-Corr. energy = -6.462300043135 - Nuclear repulsion energy = 12.673464785196 - - COSMO energy = 0.034382334872 - - Numeric. integr. density = 0.000000000000 - - Total iterative time = 0.7s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -40.112752011027 - total free energy in solvent = -40.115095937049 - polarization energy contribution = -0.002343926023 ( -1.47 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -40.113854093011 - G(SMD-CDS) energy contribution = 0.001241844038 ( 0.78 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 2.0 2.0 - b1 1.0 1.0 - b2 1.0 1.0 - b3 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.124764D+01 Symmetry=a1 - MO Center= -1.6D-18, -1.0D-18, 5.8D-18, r^2= 2.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.990771 1 C s 2 0.036159 1 C s - - Vector 2 Occ=2.000000D+00 E=-9.117942D-01 Symmetry=a1 - MO Center= 2.2D-16, 9.3D-16, 2.3D-15, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.473188 1 C s 1 -0.242073 1 C s - 3 0.210419 1 C s 15 0.169923 2 H s - 20 0.169923 3 H s 25 0.169923 4 H s - 30 0.169923 5 H s - - Vector 3 Occ=2.000000D+00 E=-5.769324D-01 Symmetry=b1 - MO Center= 3.4D-18, -2.1D-17, -2.4D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.413134 1 C pz 15 0.224650 2 H s - 20 0.224650 3 H s 25 -0.224650 4 H s - 30 -0.224650 5 H s 9 0.182183 1 C pz - 16 0.082150 2 H s 21 0.082150 3 H s - 26 -0.082150 4 H s 31 -0.082150 5 H s - - Vector 4 Occ=2.000000D+00 E=-5.570102D-01 Symmetry=b2 - MO Center= -6.1D-16, -8.8D-16, 2.3D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.416351 1 C py 15 0.222343 2 H s - 20 -0.222343 3 H s 25 0.222343 4 H s - 30 -0.222343 5 H s 8 0.197445 1 C py - 16 0.087662 2 H s 21 -0.087662 3 H s - 26 0.087662 4 H s 31 -0.087662 5 H s - - Vector 5 Occ=2.000000D+00 E=-4.358811D-01 Symmetry=b3 - MO Center= -4.5D-16, 1.6D-15, -2.8D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.425781 1 C px 7 0.291900 1 C px - 15 0.214599 2 H s 20 -0.214599 3 H s - 25 -0.214599 4 H s 30 0.214599 5 H s - 16 0.136223 2 H s 21 -0.136223 3 H s - 26 -0.136223 4 H s 31 0.136223 5 H s - - Vector 6 Occ=0.000000D+00 E= 1.813245D-01 Symmetry=a1 - MO Center= 4.3D-16, -2.3D-16, 9.4D-17, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.723179 1 C s 16 -1.006953 2 H s - 21 -1.006953 3 H s 26 -1.006953 4 H s - 31 -1.006953 5 H s 2 0.156324 1 C s - 1 -0.138462 1 C s - - Vector 7 Occ=0.000000D+00 E= 2.193975D-01 Symmetry=b3 - MO Center= 3.5D-16, 1.5D-16, 3.1D-16, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.941103 1 C px 16 -0.905545 2 H s - 21 0.905545 3 H s 26 0.905545 4 H s - 31 -0.905545 5 H s 4 0.279893 1 C px - 15 -0.142218 2 H s 20 0.142218 3 H s - 25 0.142218 4 H s 30 -0.142218 5 H s - - Vector 8 Occ=0.000000D+00 E= 2.628770D-01 Symmetry=b1 - MO Center= -3.1D-12, 5.3D-14, -6.3D-15, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.486101 1 C pz 16 -1.238771 2 H s - 21 -1.238771 3 H s 26 1.238771 4 H s - 31 1.238771 5 H s 6 0.296208 1 C pz - - Vector 9 Occ=0.000000D+00 E= 2.665117D-01 Symmetry=b2 - MO Center= 3.1D-12, 1.1D-15, 2.1D-16, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.435338 1 C py 16 -1.250109 2 H s - 21 1.250109 3 H s 26 -1.250109 4 H s - 31 1.250109 5 H s 5 0.301743 1 C py - - Vector 10 Occ=0.000000D+00 E= 5.481594D-01 Symmetry=b3 - MO Center= -1.6D-14, -2.1D-14, 9.2D-15, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.731412 2 H s 21 -0.731412 3 H s - 26 -0.731412 4 H s 31 0.731412 5 H s - 15 -0.491792 2 H s 20 0.491792 3 H s - 25 0.491792 4 H s 30 -0.491792 5 H s - 7 0.461238 1 C px 4 -0.367169 1 C px - - Vector 11 Occ=0.000000D+00 E= 6.807424D-01 Symmetry=b2 - MO Center= 2.4D-14, -5.8D-15, -6.4D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.627408 1 C py 15 -0.547927 2 H s - 20 0.547927 3 H s 25 -0.547927 4 H s - 30 0.547927 5 H s 5 -0.312204 1 C py - 16 -0.190312 2 H s 21 0.190312 3 H s - 26 -0.190312 4 H s 31 0.190312 5 H s - - Vector 12 Occ=0.000000D+00 E= 7.167311D-01 Symmetry=b1 - MO Center= -2.1D-14, -2.4D-14, -7.5D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.907454 1 C pz 15 -0.548802 2 H s - 20 -0.548802 3 H s 25 0.548802 4 H s - 30 0.548802 5 H s 6 -0.353593 1 C pz - 16 -0.332908 2 H s 21 -0.332908 3 H s - 26 0.332908 4 H s 31 0.332908 5 H s - - Vector 13 Occ=0.000000D+00 E= 7.992972D-01 Symmetry=a1 - MO Center= 8.2D-15, -5.2D-15, 9.1D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.253032 1 C s 2 -2.022812 1 C s - 16 -0.986130 2 H s 21 -0.986130 3 H s - 26 -0.986130 4 H s 31 -0.986130 5 H s - 15 -0.269297 2 H s 20 -0.269297 3 H s - 25 -0.269297 4 H s 30 -0.269297 5 H s - - Vector 14 Occ=0.000000D+00 E= 8.359597D-01 Symmetry=a1 - MO Center= -1.5D-13, 4.2D-14, 2.6D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.851526 1 C s 2 -0.709551 1 C s - 15 0.651291 2 H s 20 0.651291 3 H s - 25 0.651291 4 H s 30 0.651291 5 H s - 16 -0.501944 2 H s 21 -0.501944 3 H s - 26 -0.501944 4 H s 31 -0.501944 5 H s - - Vector 15 Occ=0.000000D+00 E= 8.402465D-01 Symmetry=b3 - MO Center= 1.5D-13, 8.3D-14, 5.8D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.254827 1 C px 4 -0.971300 1 C px - 16 -0.875681 2 H s 21 0.875681 3 H s - 26 0.875681 4 H s 31 -0.875681 5 H s - 15 0.316573 2 H s 20 -0.316573 3 H s - 25 -0.316573 4 H s 30 0.316573 5 H s - - Vector 16 Occ=0.000000D+00 E= 9.023583D-01 Symmetry=b2 - MO Center= 2.3D-15, -3.4D-14, -6.0D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.593264 1 C py 16 -0.961201 2 H s - 21 0.961201 3 H s 26 -0.961201 4 H s - 31 0.961201 5 H s 5 -0.948634 1 C py - 15 0.330866 2 H s 20 -0.330866 3 H s - 25 0.330866 4 H s 30 -0.330866 5 H s - - Vector 17 Occ=0.000000D+00 E= 9.042558D-01 Symmetry=b1 - MO Center= -7.1D-18, -9.5D-14, -4.2D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.529547 1 C pz 6 -0.923234 1 C pz - 16 -0.924282 2 H s 21 -0.924282 3 H s - 26 0.924282 4 H s 31 0.924282 5 H s - 15 0.349684 2 H s 20 0.349684 3 H s - 25 -0.349684 4 H s 30 -0.349684 5 H s - - Vector 18 Occ=0.000000D+00 E= 1.242179D+00 Symmetry=a1 - MO Center= -4.5D-16, 1.0D-16, 2.6D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.348851 1 C s 12 0.291815 1 C d 0 - 18 -0.276026 2 H py 23 0.276026 3 H py - 28 -0.276026 4 H py 33 0.276026 5 H py - 19 0.246157 2 H pz 24 0.246157 3 H pz - 29 -0.246157 4 H pz 34 -0.246157 5 H pz - - Vector 19 Occ=0.000000D+00 E= 1.534890D+00 Symmetry=a1 - MO Center= -1.5D-16, -5.6D-15, 2.3D-14, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.251797 1 C s 2 -0.515036 1 C s - 17 -0.397194 2 H px 22 0.397194 3 H px - 27 0.397194 4 H px 32 -0.397194 5 H px - 14 -0.313937 1 C d 2 16 -0.196512 2 H s - 21 -0.196512 3 H s 26 -0.196512 4 H s - - Vector 20 Occ=0.000000D+00 E= 1.648017D+00 Symmetry=b2 - MO Center= -3.8D-14, 5.4D-15, 3.0D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.663564 1 C py 17 0.363130 2 H px - 22 0.363130 3 H px 27 -0.363130 4 H px - 32 -0.363130 5 H px 13 -0.280782 1 C d 1 - 19 -0.230863 2 H pz 24 0.230863 3 H pz - 29 0.230863 4 H pz 34 -0.230863 5 H pz - - Vector 21 Occ=0.000000D+00 E= 1.667225D+00 Symmetry=b1 - MO Center= 3.6D-14, 1.2D-15, -1.8D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.653540 1 C pz 17 0.372067 2 H px - 22 -0.372067 3 H px 27 0.372067 4 H px - 32 -0.372067 5 H px 10 0.266751 1 C d -2 - 18 -0.243840 2 H py 23 0.243840 3 H py - 28 0.243840 4 H py 33 -0.243840 5 H py - - Vector 22 Occ=0.000000D+00 E= 1.871587D+00 Symmetry=b3 - MO Center= 4.3D-17, -1.3D-14, 3.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.377444 2 H pz 24 -0.377444 3 H pz - 29 0.377444 4 H pz 34 -0.377444 5 H pz - 18 -0.308332 2 H py 23 -0.308332 3 H py - 28 0.308332 4 H py 33 0.308332 5 H py - 7 -0.163680 1 C px 17 0.160700 2 H px - - Vector 23 Occ=0.000000D+00 E= 1.971280D+00 Symmetry=b3 - MO Center= 9.8D-16, 1.3D-14, -2.6D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.432305 2 H px 22 -0.432305 3 H px - 27 -0.432305 4 H px 32 -0.432305 5 H px - 7 0.396395 1 C px 11 0.253340 1 C d -1 - 18 -0.223996 2 H py 23 -0.223996 3 H py - 28 0.223996 4 H py 33 0.223996 5 H py - - Vector 24 Occ=0.000000D+00 E= 2.016658D+00 Symmetry=b1 - MO Center= 5.5D-16, 3.4D-15, 5.2D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.303496 1 C pz 19 -0.457581 2 H pz - 24 -0.457581 3 H pz 29 -0.457581 4 H pz - 34 -0.457581 5 H pz 15 -0.313258 2 H s - 20 -0.313258 3 H s 25 0.313258 4 H s - 30 0.313258 5 H s 18 0.279729 2 H py - - Vector 25 Occ=0.000000D+00 E= 2.081193D+00 Symmetry=b2 - MO Center= 1.7D-15, 3.9D-15, 9.1D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.067131 1 C py 18 -0.472266 2 H py - 23 -0.472266 3 H py 28 -0.472266 4 H py - 33 -0.472266 5 H py 15 -0.251449 2 H s - 19 0.250838 2 H pz 20 0.251449 3 H s - 24 -0.250838 3 H pz 25 -0.251449 4 H s - - Vector 26 Occ=0.000000D+00 E= 2.242226D+00 Symmetry=b3 - MO Center= -3.4D-15, 4.3D-15, 1.7D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.538961 1 C px 4 0.396309 1 C px - 16 -0.381180 2 H s 21 0.381180 3 H s - 26 0.381180 4 H s 31 -0.381180 5 H s - 18 0.366590 2 H py 23 0.366590 3 H py - 28 -0.366590 4 H py 33 -0.366590 5 H py - - Vector 27 Occ=0.000000D+00 E= 2.306503D+00 Symmetry=b1 - MO Center= -1.4D-14, -6.2D-15, -7.2D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.612623 1 C pz 10 -0.532240 1 C d -2 - 9 0.501745 1 C pz 17 0.403533 2 H px - 22 -0.403533 3 H px 27 0.403533 4 H px - 32 -0.403533 5 H px 18 0.313048 2 H py - 23 -0.313048 3 H py 28 -0.313048 4 H py - - Vector 28 Occ=0.000000D+00 E= 2.341432D+00 Symmetry=b2 - MO Center= 1.1D-14, -1.1D-14, -4.6D-15, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.630681 1 C py 5 0.572579 1 C py - 13 0.491162 1 C d 1 17 0.409403 2 H px - 22 0.409403 3 H px 27 -0.409403 4 H px - 32 -0.409403 5 H px 19 0.345776 2 H pz - 24 -0.345776 3 H pz 29 -0.345776 4 H pz - - Vector 29 Occ=0.000000D+00 E= 2.393588D+00 Symmetry=a1 - MO Center= 2.8D-15, 4.7D-15, 5.1D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.867436 1 C s 14 0.525183 1 C d 2 - 19 0.355546 2 H pz 24 0.355546 3 H pz - 29 -0.355546 4 H pz 34 -0.355546 5 H pz - 18 0.333439 2 H py 23 -0.333439 3 H py - 28 0.333439 4 H py 33 -0.333439 5 H py - - Vector 30 Occ=0.000000D+00 E= 2.812189D+00 Symmetry=a1 - MO Center= 2.0D-17, -5.5D-16, -7.9D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.884805 1 C d 0 14 0.655162 1 C d 2 - 19 -0.329640 2 H pz 24 -0.329640 3 H pz - 29 0.329640 4 H pz 34 0.329640 5 H pz - 18 0.262660 2 H py 23 -0.262660 3 H py - 28 0.262660 4 H py 33 -0.262660 5 H py - - Vector 31 Occ=0.000000D+00 E= 2.986297D+00 Symmetry=b1 - MO Center= -4.0D-14, -2.8D-15, -1.4D-13, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.079767 1 C d -2 6 0.955692 1 C pz - 9 0.812151 1 C pz 15 -0.517080 2 H s - 20 -0.517080 3 H s 25 0.517080 4 H s - 30 0.517080 5 H s 18 0.436667 2 H py - 23 -0.436667 3 H py 28 -0.436667 4 H py - - Vector 32 Occ=0.000000D+00 E= 3.008604D+00 Symmetry=a1 - MO Center= -8.8D-16, -8.0D-14, 1.5D-13, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.313027 1 C s 2 1.130922 1 C s - 14 -0.723007 1 C d 2 12 0.655055 1 C d 0 - 15 -0.517368 2 H s 20 -0.517368 3 H s - 25 -0.517368 4 H s 30 -0.517368 5 H s - 17 0.408356 2 H px 22 -0.408356 3 H px - - Vector 33 Occ=0.000000D+00 E= 3.020303D+00 Symmetry=b2 - MO Center= 4.1D-14, 8.5D-14, -4.4D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.116684 1 C d 1 5 -0.903793 1 C py - 8 -0.701548 1 C py 15 0.498495 2 H s - 20 -0.498495 3 H s 25 0.498495 4 H s - 30 -0.498495 5 H s 19 -0.460576 2 H pz - 24 0.460576 3 H pz 29 0.460576 4 H pz - - Vector 34 Occ=0.000000D+00 E= 3.505182D+00 Symmetry=b3 - MO Center= 1.5D-15, 1.6D-15, 2.5D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.598422 1 C d -1 4 0.594678 1 C px - 15 -0.574438 2 H s 20 0.574438 3 H s - 25 0.574438 4 H s 30 -0.574438 5 H s - 19 0.438767 2 H pz 24 -0.438767 3 H pz - 29 0.438767 4 H pz 34 -0.438767 5 H pz - - ------------------------------------------------------------- -EAF file 0: "./tddftvem_ch4_opt.aoints.0" size=524288 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 1 5 0 0 0 - data(b): 5.24e+05 2.62e+06 0.00e+00 0.00e+00 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 16.640760499005 0.000000000000 0.000000000000 - 0.000000000000 11.454816453117 0.000000000000 - 0.000000000000 0.000000000000 10.505349584904 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.546925 -5.092989 -5.092989 2.639052 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -5.966798 -6.875764 -6.875764 7.784731 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.637874 -7.182350 -7.182350 8.726826 - - - Parallel integral file used 5 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - General Information - ------------------- - No. of orbitals : 68 - Alpha orbitals : 34 - Beta orbitals : 34 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 34 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-08 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.00 - - TDDFT Information - ----------------- - Calculation type : CIS - Wavefunction type : Restricted singlets - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.81225799 1.39505657 1.47706011 1.200 - 3 -0.81225799 -1.39505657 1.47706011 1.200 - 4 -0.81225799 1.39505657 -1.47706011 1.200 - 5 0.81225799 -1.39505657 -1.47706011 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 80, 0 ) 0 - 2 ( 58, 0 ) 0 - 3 ( 58, 0 ) 0 - 4 ( 58, 0 ) 0 - 5 ( 58, 0 ) 0 - number of -cosmo- surface points = 312 - molecular surface = 52.638 angstrom**2 - molecular volume = 26.326 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.779 - SMD-CDS SASA (angstrom**2) = 72.768 - - - Memory Information - ------------------ - Available GA space size is 104855508 doubles - Available MA space size is 52424260 doubles - Length of a trial vector is 145 - Estimated peak GA usage is 1839861 doubles - Estimated peak MA usage is 600 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 5 6 b3 -0.436 0.181 16.795 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.74E-01 0.10+100 0.1 - 2 2 0 0.19E-01 0.96E-02 0.1 - 3 3 0 0.77E-02 0.47E-03 0.1 - 4 4 0 0.12E-02 0.43E-04 0.1 - 5 5 0 0.28E-03 0.88E-06 0.1 - 6 6 1 0.77E-04 0.21E-07 0.1 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state a1 -40.113854093011 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3 0.358816791 a.u. 9.7639 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.69463 Y 0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -1.96756 ZZ 0.00000 - Dipole Oscillator Strength 0.1154203941 - Electric Quadrupole 0.0000009524 - Magnetic Dipole 0.0000000036 - Total Oscillator Strength 0.1154213501 - - Occ. 3 b1 --- Virt. 9 b2 -0.08482 - Occ. 4 b2 --- Virt. 8 b1 -0.09967 - Occ. 5 b3 --- Virt. 6 a1 -0.98573 - Occ. 5 b3 --- Virt. 13 a1 0.07831 - Occ. 5 b3 --- Virt. 14 a1 0.05985 - - Target root = 1 - Target symmetry = none - Ground state energy = -40.113854093011 - Excitation energy = 0.358816791026 - Excited state energy = -39.755037301985 - - stored tddft:energy -39.75503730198468 - fn_civecs: ./tddftvem_ch4_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_ch4_opt.civecs_single - Line search: - step= 1.00 grad=-6.6D-03 hess= 6.2D-03 energy= -39.755037 mode=downhill - new step= 0.53 predicted energy= -39.756375 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - -------- - 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 c 6.0000 0.00000000 0.00000000 0.00000000 - 2 h 1.0000 0.45566314 0.72780411 0.78204148 - 3 h 1.0000 -0.45566314 -0.72780411 0.78204148 - 4 h 1.0000 -0.45566314 0.72780411 -0.78204148 - 5 h 1.0000 0.45566314 -0.72780411 -0.78204148 - - Atomic Mass - ----------- - - c 12.000000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 12.6312944543 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D2 - Group number 11 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.16143 - 2 Stretch 1 3 1.16143 - 3 Stretch 1 4 1.16143 - 4 Stretch 1 5 1.16143 - 5 Bend 2 1 3 95.34857 - 6 Bend 2 1 4 102.39386 - 7 Bend 2 1 5 133.80091 - 8 Bend 3 1 4 133.80091 - 9 Bend 3 1 5 102.39386 - 10 Bend 4 1 5 95.34857 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - c def2-svp 6 14 3s2p1d - h def2-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - a1 10 - b1 8 - b2 8 - b3 8 - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 20.49 - screen = (eps-1)/(eps ) = 0.95120 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.86107847 1.37535034 1.47784410 1.200 - 3 -0.86107847 -1.37535034 1.47784410 1.200 - 4 -0.86107847 1.37535034 -1.47784410 1.200 - 5 0.86107847 -1.37535034 -1.47784410 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 80, 0 ) 0 - 2 ( 59, 0 ) 0 - 3 ( 59, 0 ) 0 - 4 ( 59, 0 ) 0 - 5 ( 59, 0 ) 0 - number of -cosmo- surface points = 316 - molecular surface = 52.951 angstrom**2 - molecular volume = 26.487 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 6.000 1.850 - 2 1.000 1.200 - 3 1.000 1.200 - 4 1.000 1.200 - 5 1.000 1.200 - ...... end of -cosmo- initialization ...... - - - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.774 - SMD-CDS SASA (angstrom**2) = 72.906 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 34 - number of shells: 18 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.000 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 b1 3 b2 4 b3 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 b2 5 b3 - 6 a1 7 b3 8 b1 9 b2 10 b3 - 11 b2 12 b1 13 a1 14 a1 15 b3 - - Time after variat. SCF: 19.9 - Time prior to 1st pass: 19.9 - W: dims1.ne.nefc. creating g_vems - - Integral file = ./tddftvem_ch4_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.471D+04 #integrals = 1.809D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.01 26013030 - Stack Space remaining (MW): 26.21 26214060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -40.1202793398 -5.28D+01 5.61D-04 5.53D-04 20.0 - d= 0,ls=0.0,diis 2 -40.1203897004 -1.10D-04 1.95D-04 3.50D-05 20.1 - d= 0,ls=0.0,diis 3 -40.1204004600 -1.08D-05 4.51D-05 1.58D-06 20.2 - d= 0,ls=0.0,diis 4 -40.1204008833 -4.23D-07 1.16D-05 1.60D-07 20.3 - d= 0,ls=0.0,diis 5 -40.1204009170 -3.37D-08 2.53D-06 2.37D-09 20.4 - d= 0,ls=0.0,diis 6 -40.1204009177 -6.86D-10 3.39D-07 3.00D-11 20.5 - - - Total DFT energy = -40.120400917675 - One electron energy = -78.112309845676 - Coulomb energy = 31.786766424819 - Exchange-Corr. energy = -6.460439622128 - Nuclear repulsion energy = 12.631294454312 - - COSMO energy = 0.034287670999 - - Numeric. integr. density = 0.000000000000 - - Total iterative time = 0.7s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -40.119503605168 - total free energy in solvent = -40.121634265471 - polarization energy contribution = -0.002130660303 ( -1.34 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -40.120400917675 - G(SMD-CDS) energy contribution = 0.001233347796 ( 0.77 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 2.0 2.0 - b1 1.0 1.0 - b2 1.0 1.0 - b3 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.124926D+01 Symmetry=a1 - MO Center= -2.3D-21, 1.3D-20, 2.2D-18, r^2= 2.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.990796 1 C s 2 0.036071 1 C s - - Vector 2 Occ=2.000000D+00 E=-9.098898D-01 Symmetry=a1 - MO Center= -1.6D-16, -3.7D-15, 3.9D-15, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.474429 1 C s 1 -0.242124 1 C s - 3 0.211279 1 C s 15 0.169255 2 H s - 20 0.169255 3 H s 25 0.169255 4 H s - 30 0.169255 5 H s - - Vector 3 Occ=2.000000D+00 E=-5.751959D-01 Symmetry=b1 - MO Center= -4.4D-15, -3.9D-15, -4.0D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.412513 1 C pz 15 0.224600 2 H s - 20 0.224600 3 H s 25 -0.224600 4 H s - 30 -0.224600 5 H s 9 0.183095 1 C pz - 16 0.082565 2 H s 21 0.082565 3 H s - 26 -0.082565 4 H s 31 -0.082565 5 H s - - Vector 4 Occ=2.000000D+00 E=-5.507805D-01 Symmetry=b2 - MO Center= 4.3D-15, 2.6D-15, 8.7D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.416309 1 C py 15 0.221890 2 H s - 20 -0.221890 3 H s 25 0.221890 4 H s - 30 -0.221890 5 H s 8 0.201667 1 C py - 16 0.089511 2 H s 21 -0.089511 3 H s - 26 0.089511 4 H s 31 -0.089511 5 H s - - Vector 5 Occ=2.000000D+00 E=-4.447029D-01 Symmetry=b3 - MO Center= -3.3D-16, -8.2D-16, -9.6D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.424174 1 C px 7 0.282981 1 C px - 15 0.215675 2 H s 20 -0.215675 3 H s - 25 -0.215675 4 H s 30 0.215675 5 H s - 16 0.131934 2 H s 21 -0.131934 3 H s - 26 -0.131934 4 H s 31 0.131934 5 H s - - Vector 6 Occ=0.000000D+00 E= 1.806005D-01 Symmetry=a1 - MO Center= 6.7D-16, 6.1D-16, 5.5D-16, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.726763 1 C s 16 -1.009863 2 H s - 21 -1.009863 3 H s 26 -1.009863 4 H s - 31 -1.009863 5 H s 2 0.154028 1 C s - 1 -0.138460 1 C s - - Vector 7 Occ=0.000000D+00 E= 2.256742D-01 Symmetry=b3 - MO Center= -1.7D-17, 3.3D-15, -4.3D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.978178 1 C px 16 -0.929279 2 H s - 21 0.929279 3 H s 26 0.929279 4 H s - 31 -0.929279 5 H s 4 0.284733 1 C px - 15 -0.133308 2 H s 20 0.133308 3 H s - 25 0.133308 4 H s 30 -0.133308 5 H s - - Vector 8 Occ=0.000000D+00 E= 2.625062D-01 Symmetry=b1 - MO Center= 2.7D-16, 1.7D-15, -5.7D-16, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.474085 1 C pz 16 -1.223930 2 H s - 21 -1.223930 3 H s 26 1.223930 4 H s - 31 1.223930 5 H s 6 0.297744 1 C pz - - Vector 9 Occ=0.000000D+00 E= 2.664439D-01 Symmetry=b2 - MO Center= 5.9D-16, -7.6D-16, 1.2D-15, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.409915 1 C py 16 -1.233265 2 H s - 21 1.233265 3 H s 26 -1.233265 4 H s - 31 1.233265 5 H s 5 0.304175 1 C py - - Vector 10 Occ=0.000000D+00 E= 5.480034D-01 Symmetry=b3 - MO Center= 5.4D-15, -1.3D-14, 5.8D-15, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.685975 2 H s 21 -0.685975 3 H s - 26 -0.685975 4 H s 31 0.685975 5 H s - 7 0.493416 1 C px 15 -0.494034 2 H s - 20 0.494034 3 H s 25 0.494034 4 H s - 30 -0.494034 5 H s 4 -0.359919 1 C px - - Vector 11 Occ=0.000000D+00 E= 6.635937D-01 Symmetry=b2 - MO Center= 3.4D-14, 2.6D-14, 9.6D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.516323 1 C py 15 -0.544380 2 H s - 20 0.544380 3 H s 25 -0.544380 4 H s - 30 0.544380 5 H s 5 -0.304663 1 C py - 16 -0.123049 2 H s 21 0.123049 3 H s - 26 -0.123049 4 H s 31 0.123049 5 H s - - Vector 12 Occ=0.000000D+00 E= 7.069617D-01 Symmetry=b1 - MO Center= -1.8D-14, 1.4D-14, -3.3D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.849399 1 C pz 15 -0.547579 2 H s - 20 -0.547579 3 H s 25 0.547579 4 H s - 30 0.547579 5 H s 6 -0.347453 1 C pz - 16 -0.296790 2 H s 21 -0.296790 3 H s - 26 0.296790 4 H s 31 0.296790 5 H s - - Vector 13 Occ=0.000000D+00 E= 8.079773D-01 Symmetry=a1 - MO Center= -1.3D-13, 1.7D-13, -2.8D-13, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.349513 1 C s 2 -2.144751 1 C s - 16 -1.081986 2 H s 21 -1.081986 3 H s - 26 -1.081986 4 H s 31 -1.081986 5 H s - 1 0.286716 1 C s 15 -0.123520 2 H s - 20 -0.123520 3 H s 25 -0.123520 4 H s - - Vector 14 Occ=0.000000D+00 E= 8.383316D-01 Symmetry=a1 - MO Center= -5.2D-14, 1.9D-15, 1.5D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.696886 2 H s 20 0.696886 3 H s - 25 0.696886 4 H s 30 0.696886 5 H s - 3 -0.337169 1 C s 16 -0.269285 2 H s - 21 -0.269285 3 H s 26 -0.269285 4 H s - 31 -0.269285 5 H s 2 -0.243515 1 C s - - Vector 15 Occ=0.000000D+00 E= 8.457737D-01 Symmetry=b3 - MO Center= 1.8D-13, -5.4D-14, -8.0D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.281503 1 C px 4 -0.972615 1 C px - 16 -0.883697 2 H s 21 0.883697 3 H s - 26 0.883697 4 H s 31 -0.883697 5 H s - 15 0.318114 2 H s 20 -0.318114 3 H s - 25 -0.318114 4 H s 30 0.318114 5 H s - - Vector 16 Occ=0.000000D+00 E= 8.988476D-01 Symmetry=b2 - MO Center= -7.5D-15, -2.0D-13, 6.5D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.588537 1 C py 16 -0.958846 2 H s - 21 0.958846 3 H s 26 -0.958846 4 H s - 31 0.958846 5 H s 5 -0.953688 1 C py - 15 0.327424 2 H s 20 -0.327424 3 H s - 25 0.327424 4 H s 30 -0.327424 5 H s - - Vector 17 Occ=0.000000D+00 E= 9.014062D-01 Symmetry=b1 - MO Center= -6.8D-15, 5.3D-14, 3.1D-13, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.532569 1 C pz 6 -0.925906 1 C pz - 16 -0.921015 2 H s 21 -0.921015 3 H s - 26 0.921015 4 H s 31 0.921015 5 H s - 15 0.346463 2 H s 20 0.346463 3 H s - 25 -0.346463 4 H s 30 -0.346463 5 H s - - Vector 18 Occ=0.000000D+00 E= 1.255189D+00 Symmetry=a1 - MO Center= -9.4D-16, 1.7D-15, 2.5D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.448192 1 C s 12 0.295402 1 C d 0 - 18 -0.278770 2 H py 23 0.278770 3 H py - 28 -0.278770 4 H py 33 0.278770 5 H py - 19 0.242235 2 H pz 24 0.242235 3 H pz - 29 -0.242235 4 H pz 34 -0.242235 5 H pz - - Vector 19 Occ=0.000000D+00 E= 1.515245D+00 Symmetry=a1 - MO Center= -3.8D-16, -1.1D-14, 1.4D-14, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.254059 1 C s 2 -0.508482 1 C s - 17 -0.387943 2 H px 22 0.387943 3 H px - 27 0.387943 4 H px 32 -0.387943 5 H px - 14 -0.325773 1 C d 2 16 -0.199119 2 H s - 21 -0.199119 3 H s 26 -0.199119 4 H s - - Vector 20 Occ=0.000000D+00 E= 1.658896D+00 Symmetry=b2 - MO Center= -6.3D-14, 7.7D-15, 1.8D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.619398 1 C py 17 0.359564 2 H px - 22 0.359564 3 H px 27 -0.359564 4 H px - 32 -0.359564 5 H px 13 -0.267830 1 C d 1 - 19 -0.243591 2 H pz 24 0.243591 3 H pz - 29 0.243591 4 H pz 34 -0.243591 5 H pz - - Vector 21 Occ=0.000000D+00 E= 1.680460D+00 Symmetry=b1 - MO Center= 6.0D-14, -6.1D-15, -1.0D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.597189 1 C pz 17 0.371853 2 H px - 22 -0.371853 3 H px 27 0.371853 4 H px - 32 -0.371853 5 H px 18 -0.259914 2 H py - 23 0.259914 3 H py 28 0.259914 4 H py - 33 -0.259914 5 H py 10 0.246125 1 C d -2 - - Vector 22 Occ=0.000000D+00 E= 1.850762D+00 Symmetry=b3 - MO Center= 4.6D-16, -6.1D-15, -1.3D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.372602 2 H pz 24 -0.372602 3 H pz - 29 0.372602 4 H pz 34 -0.372602 5 H pz - 18 -0.309234 2 H py 23 -0.309234 3 H py - 28 0.309234 4 H py 33 0.309234 5 H py - 7 -0.175016 1 C px 17 0.158730 2 H px - - Vector 23 Occ=0.000000D+00 E= 1.971698D+00 Symmetry=b3 - MO Center= 3.7D-16, -4.5D-15, -5.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.428624 2 H px 22 -0.428624 3 H px - 27 -0.428624 4 H px 32 -0.428624 5 H px - 7 0.407788 1 C px 11 0.263354 1 C d -1 - 18 -0.222563 2 H py 23 -0.222563 3 H py - 28 0.222563 4 H py 33 0.222563 5 H py - - Vector 24 Occ=0.000000D+00 E= 2.005122D+00 Symmetry=b1 - MO Center= 2.0D-15, 1.6D-14, -7.5D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.280945 1 C pz 19 -0.459150 2 H pz - 24 -0.459150 3 H pz 29 -0.459150 4 H pz - 34 -0.459150 5 H pz 15 -0.312209 2 H s - 20 -0.312209 3 H s 25 0.312209 4 H s - 30 0.312209 5 H s 18 0.258620 2 H py - - Vector 25 Occ=0.000000D+00 E= 2.074945D+00 Symmetry=b2 - MO Center= -2.3D-15, -4.5D-15, 3.9D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.984947 1 C py 18 -0.469863 2 H py - 23 -0.469863 3 H py 28 -0.469863 4 H py - 33 -0.469863 5 H py 15 -0.238125 2 H s - 20 0.238125 3 H s 25 -0.238125 4 H s - 30 0.238125 5 H s 19 0.224790 2 H pz - - Vector 26 Occ=0.000000D+00 E= 2.254089D+00 Symmetry=b3 - MO Center= -3.7D-15, -8.3D-15, -5.6D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.565451 1 C px 4 0.400010 1 C px - 16 -0.377093 2 H s 21 0.377093 3 H s - 26 0.377093 4 H s 31 -0.377093 5 H s - 18 0.366495 2 H py 23 0.366495 3 H py - 28 -0.366495 4 H py 33 -0.366495 5 H py - - Vector 27 Occ=0.000000D+00 E= 2.291921D+00 Symmetry=b1 - MO Center= -1.1D-14, 6.7D-15, -2.8D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.597425 1 C pz 9 0.541630 1 C pz - 10 -0.521358 1 C d -2 17 0.400465 2 H px - 22 -0.400465 3 H px 27 0.400465 4 H px - 32 -0.400465 5 H px 18 0.321414 2 H py - 23 -0.321414 3 H py 28 -0.321414 4 H py - - Vector 28 Occ=0.000000D+00 E= 2.335874D+00 Symmetry=b2 - MO Center= 1.2D-14, 7.7D-15, 1.3D-15, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.679908 1 C py 5 0.546802 1 C py - 13 0.466139 1 C d 1 17 0.405364 2 H px - 22 0.405364 3 H px 27 -0.405364 4 H px - 32 -0.405364 5 H px 19 0.356372 2 H pz - 24 -0.356372 3 H pz 29 -0.356372 4 H pz - - Vector 29 Occ=0.000000D+00 E= 2.417833D+00 Symmetry=a1 - MO Center= 2.6D-15, 5.0D-16, 9.2D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.846454 1 C s 14 0.536247 1 C d 2 - 19 0.363731 2 H pz 24 0.363731 3 H pz - 29 -0.363731 4 H pz 34 -0.363731 5 H pz - 18 0.333909 2 H py 23 -0.333909 3 H py - 28 0.333909 4 H py 33 -0.333909 5 H py - - Vector 30 Occ=0.000000D+00 E= 2.799389D+00 Symmetry=a1 - MO Center= 2.5D-16, 3.1D-16, -7.3D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.837230 1 C d 0 14 0.687757 1 C d 2 - 19 -0.342035 2 H pz 24 -0.342035 3 H pz - 29 0.342035 4 H pz 34 0.342035 5 H pz - 18 0.246193 2 H py 23 -0.246193 3 H py - 28 0.246193 4 H py 33 -0.246193 5 H py - - Vector 31 Occ=0.000000D+00 E= 2.977637D+00 Symmetry=a1 - MO Center= 4.4D-16, 3.1D-14, -1.0D-13, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.277838 1 C s 2 1.089146 1 C s - 12 0.700611 1 C d 0 14 -0.648777 1 C d 2 - 15 -0.492834 2 H s 20 -0.492834 3 H s - 25 -0.492834 4 H s 30 -0.492834 5 H s - 17 0.419184 2 H px 22 -0.419184 3 H px - - Vector 32 Occ=0.000000D+00 E= 2.993428D+00 Symmetry=b1 - MO Center= -4.1D-14, 3.5D-15, 1.1D-13, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.095477 1 C d -2 6 0.949859 1 C pz - 9 0.819587 1 C pz 15 -0.520876 2 H s - 20 -0.520876 3 H s 25 0.520876 4 H s - 30 0.520876 5 H s 18 0.428031 2 H py - 19 0.428844 2 H pz 23 -0.428031 3 H py - - Vector 33 Occ=0.000000D+00 E= 3.037616D+00 Symmetry=b2 - MO Center= 4.3D-14, -3.7D-14, -2.7D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.142988 1 C d 1 5 -0.885860 1 C py - 8 -0.680513 1 C py 15 0.498186 2 H s - 20 -0.498186 3 H s 25 0.498186 4 H s - 30 -0.498186 5 H s 19 -0.458194 2 H pz - 24 0.458194 3 H pz 29 0.458194 4 H pz - - Vector 34 Occ=0.000000D+00 E= 3.457371D+00 Symmetry=b3 - MO Center= -4.3D-16, 4.4D-17, 2.2D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.560399 1 C d -1 4 0.614302 1 C px - 15 -0.557665 2 H s 20 0.557665 3 H s - 25 0.557665 4 H s 30 -0.557665 5 H s - 19 0.431941 2 H pz 24 -0.431941 3 H pz - 29 0.431941 4 H pz 34 -0.431941 5 H pz - - ------------------------------------------------------------- -EAF file 0: "./tddftvem_ch4_opt.aoints.0" size=524288 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 1 5 0 0 0 - data(b): 5.24e+05 2.62e+06 0.00e+00 0.00e+00 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 16.430013590234 0.000000000000 0.000000000000 - 0.000000000000 11.793484780534 0.000000000000 - 0.000000000000 0.000000000000 10.614593028304 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.453701 -5.209763 -5.209763 2.965825 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -6.052208 -6.809281 -6.809281 7.566354 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.648592 -7.192342 -7.192342 8.736093 - - - Parallel integral file used 5 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - General Information - ------------------- - No. of orbitals : 68 - Alpha orbitals : 34 - Beta orbitals : 34 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 34 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-08 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.00 - - TDDFT Information - ----------------- - Calculation type : CIS - Wavefunction type : Restricted singlets - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.86107847 1.37535034 1.47784410 1.200 - 3 -0.86107847 -1.37535034 1.47784410 1.200 - 4 -0.86107847 1.37535034 -1.47784410 1.200 - 5 0.86107847 -1.37535034 -1.47784410 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 80, 0 ) 0 - 2 ( 59, 0 ) 0 - 3 ( 59, 0 ) 0 - 4 ( 59, 0 ) 0 - 5 ( 59, 0 ) 0 - number of -cosmo- surface points = 316 - molecular surface = 52.951 angstrom**2 - molecular volume = 26.487 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.774 - SMD-CDS SASA (angstrom**2) = 72.906 - - - Memory Information - ------------------ - Available GA space size is 104855496 doubles - Available MA space size is 52424244 doubles - Length of a trial vector is 145 - Estimated peak GA usage is 1839861 doubles - Estimated peak MA usage is 600 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 5 6 b3 -0.445 0.181 17.015 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.74E-01 0.10+100 0.1 - 2 2 0 0.20E-01 0.97E-02 0.1 - 3 3 0 0.84E-02 0.53E-03 0.1 - 4 4 0 0.14E-02 0.50E-04 0.1 - 5 5 0 0.32E-03 0.11E-05 0.1 - 6 6 0 0.12E-03 0.40E-07 0.1 - 7 7 1 0.19E-04 0.54E-08 0.1 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state a1 -40.120400917675 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3 0.366860421 a.u. 9.9828 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.73808 Y 0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -1.94503 ZZ 0.00000 - Dipole Oscillator Strength 0.1332358110 - Electric Quadrupole 0.0000009947 - Magnetic Dipole 0.0000000051 - Total Oscillator Strength 0.1332368109 - - Occ. 3 b1 --- Virt. 9 b2 -0.08661 - Occ. 4 b2 --- Virt. 8 b1 -0.10677 - Occ. 5 b3 --- Virt. 6 a1 -0.98475 - Occ. 5 b3 --- Virt. 13 a1 0.08876 - - Target root = 1 - Target symmetry = none - Ground state energy = -40.120400917675 - Excitation energy = 0.366860421026 - Excited state energy = -39.753540496648 - - stored tddft:energy -39.75354049664836 - fn_civecs: ./tddftvem_ch4_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_ch4_opt.civecs_single - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_ch4_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.86107847 1.37535034 1.47784410 1.200 - 3 -0.86107847 -1.37535034 1.47784410 1.200 - 4 -0.86107847 1.37535034 -1.47784410 1.200 - 5 0.86107847 -1.37535034 -1.47784410 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 80, 0 ) 0 - 2 ( 59, 0 ) 0 - 3 ( 59, 0 ) 0 - 4 ( 59, 0 ) 0 - 5 ( 59, 0 ) 0 - number of -cosmo- surface points = 316 - molecular surface = 52.951 angstrom**2 - molecular volume = 26.487 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.774 - SMD-CDS SASA (angstrom**2) = 72.906 - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 21.5s wall: 21.5s - - nroot: 1 -TDDFT Energy Check( 1) = 0.36686042102624 - - -Iterative solution of linear equations - No. of variables 145 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-04 - Start time 21.9 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 8.82D-02 22.0 - 2 2 1.01D-02 22.1 - 3 3 1.45D-03 22.2 - 4 4 2.26D-04 22.3 - 5 5 2.78D-05 22.4 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 0.000000 - 1 0 1 0 0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -7.990069 - 2 1 1 0 -0.000000 - 2 1 0 1 0.000000 - 2 0 2 0 -9.613610 - 2 0 1 1 0.000000 - 2 0 0 2 -9.938601 - - - No. of electrons (tr(P*S)): 0.1000000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #7 - (1) GS equilibrium total free energy = -40.1216342655 - (2) GS polarization free energy = -0.0021306603 ( -0.0580 eV) - (3) GSRF ES total free energy = -39.7547738444 - (4) GSRF ES polarization free energy = 0.0036172686 ( 0.0984 eV) - (5) GSRF excitation energy (3) - (1) = 0.3668604210 ( 9.9828 eV) - (6) VEM ES total free energy = -39.7487411927 - (7) VEM ES polarization free energy = 0.0015740403 ( 0.0428 eV) - (8) fast polarization component of (7) = -0.0003000567 ( -0.0082 eV) - (9) 1/2 * delV * delQdyn term = -0.0020432283 ( -0.0556 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.3728930728 ( 10.1469 eV) - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 c 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 - 2 h 0.861078 1.375350 1.477844 0.009632 -0.004966 -0.000779 - 3 h -0.861078 -1.375350 1.477844 -0.009632 0.004966 -0.000779 - 4 h -0.861078 1.375350 -1.477844 -0.009632 -0.004966 0.000779 - 5 h 0.861078 -1.375350 -1.477844 0.009632 0.004966 0.000779 - - TDDFT Gradient time cpu: 1.3s wall: 1.3s - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - c def2-svp 6 14 3s2p1d - h def2-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - a1 10 - b1 8 - b2 8 - b3 8 - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 20.49 - screen = (eps-1)/(eps ) = 0.95120 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.86107847 1.37535034 1.47784410 1.200 - 3 -0.86107847 -1.37535034 1.47784410 1.200 - 4 -0.86107847 1.37535034 -1.47784410 1.200 - 5 0.86107847 -1.37535034 -1.47784410 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 80, 0 ) 0 - 2 ( 59, 0 ) 0 - 3 ( 59, 0 ) 0 - 4 ( 59, 0 ) 0 - 5 ( 59, 0 ) 0 - number of -cosmo- surface points = 316 - molecular surface = 52.951 angstrom**2 - molecular volume = 26.487 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 6.000 1.850 - 2 1.000 1.200 - 3 1.000 1.200 - 4 1.000 1.200 - 5 1.000 1.200 - ...... end of -cosmo- initialization ...... - - - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.774 - SMD-CDS SASA (angstrom**2) = 72.906 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 34 - number of shells: 18 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.000 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 b1 3 b2 4 b3 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 b2 5 b3 - 6 a1 7 b3 8 b1 9 b2 10 b3 - 11 b2 12 b1 13 a1 14 a1 15 b3 - - Time after variat. SCF: 22.8 - Time prior to 1st pass: 22.8 - - Integral file = ./tddftvem_ch4_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.471D+04 #integrals = 1.809D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.01 26013350 - Stack Space remaining (MW): 26.21 26214060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0 1 -40.1190159349 -5.28D+01 5.96D-19 22.9 - d= 0,ls=0.0 2 -40.1190159349 0.00D+00 5.17D-19 23.0 - - - Total DFT energy = -40.119015934864 - One electron energy = -78.088988600065 - Coulomb energy = 31.786766284325 - Exchange-Corr. energy = -6.460439485891 - Nuclear repulsion energy = 12.631294454312 - - COSMO energy = 0.012351412456 - - Numeric. integr. density = 0.000000000000 - - Total iterative time = 0.2s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 2.0 2.0 - b1 1.0 1.0 - b2 1.0 1.0 - b3 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.124611D+01 Symmetry=a1 - MO Center= -2.3D-21, 1.3D-20, 2.2D-18, r^2= 2.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.990796 1 C s 2 0.036071 1 C s - - Vector 2 Occ=2.000000D+00 E=-9.075160D-01 Symmetry=a1 - MO Center= -1.6D-16, -3.7D-15, 3.9D-15, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.474429 1 C s 1 -0.242124 1 C s - 3 0.211279 1 C s 15 0.169255 2 H s - 20 0.169255 3 H s 25 0.169255 4 H s - 30 0.169255 5 H s - - Vector 3 Occ=2.000000D+00 E=-5.741436D-01 Symmetry=b1 - MO Center= -4.4D-15, -3.9D-15, -4.0D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.412513 1 C pz 15 0.224600 2 H s - 20 0.224600 3 H s 25 -0.224600 4 H s - 30 -0.224600 5 H s 9 0.183095 1 C pz - 16 0.082565 2 H s 21 0.082565 3 H s - 26 -0.082565 4 H s 31 -0.082565 5 H s - - Vector 4 Occ=2.000000D+00 E=-5.493373D-01 Symmetry=b2 - MO Center= 4.3D-15, 2.7D-15, 8.7D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.416309 1 C py 15 0.221890 2 H s - 20 -0.221890 3 H s 25 0.221890 4 H s - 30 -0.221890 5 H s 8 0.201667 1 C py - 16 0.089511 2 H s 21 -0.089511 3 H s - 26 0.089511 4 H s 31 -0.089511 5 H s - - Vector 5 Occ=2.000000D+00 E=-4.410614D-01 Symmetry=b3 - MO Center= -2.6D-16, -8.0D-16, -9.7D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.424174 1 C px 7 0.282981 1 C px - 15 0.215675 2 H s 20 -0.215675 3 H s - 25 -0.215675 4 H s 30 0.215675 5 H s - 16 0.131934 2 H s 21 -0.131934 3 H s - 26 -0.131934 4 H s 31 0.131934 5 H s - - Vector 6 Occ=0.000000D+00 E= 1.788803D-01 Symmetry=a1 - MO Center= 5.5D-17, 1.0D-15, 7.4D-16, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.726763 1 C s 16 -1.009863 2 H s - 21 -1.009863 3 H s 26 -1.009863 4 H s - 31 -1.009863 5 H s 2 0.154028 1 C s - 1 -0.138460 1 C s - - Vector 7 Occ=0.000000D+00 E= 2.249751D-01 Symmetry=b3 - MO Center= -3.1D-16, 3.3D-15, -2.8D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.978178 1 C px 16 -0.929279 2 H s - 21 0.929279 3 H s 26 0.929279 4 H s - 31 -0.929279 5 H s 4 0.284733 1 C px - 15 -0.133308 2 H s 20 0.133308 3 H s - 25 0.133308 4 H s 30 -0.133308 5 H s - - Vector 8 Occ=0.000000D+00 E= 2.614915D-01 Symmetry=b1 - MO Center= 3.6D-16, 1.5D-15, 1.0D-15, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.474085 1 C pz 16 -1.223930 2 H s - 21 -1.223930 3 H s 26 1.223930 4 H s - 31 1.223930 5 H s 6 0.297744 1 C pz - - Vector 9 Occ=0.000000D+00 E= 2.657573D-01 Symmetry=b2 - MO Center= 6.4D-16, -2.1D-16, 1.1D-15, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.409915 1 C py 16 -1.233265 2 H s - 21 1.233265 3 H s 26 -1.233265 4 H s - 31 1.233265 5 H s 5 0.304175 1 C py - - Vector 10 Occ=0.000000D+00 E= 5.521366D-01 Symmetry=b3 - MO Center= 5.5D-15, -1.3D-14, 6.1D-15, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.685975 2 H s 21 -0.685975 3 H s - 26 -0.685975 4 H s 31 0.685975 5 H s - 7 0.493416 1 C px 15 -0.494034 2 H s - 20 0.494034 3 H s 25 0.494034 4 H s - 30 -0.494034 5 H s 4 -0.359919 1 C px - - Vector 11 Occ=0.000000D+00 E= 6.653437D-01 Symmetry=b2 - MO Center= 3.4D-14, 2.6D-14, 9.5D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.516323 1 C py 15 -0.544380 2 H s - 20 0.544380 3 H s 25 -0.544380 4 H s - 30 0.544380 5 H s 5 -0.304663 1 C py - 16 -0.123049 2 H s 21 0.123049 3 H s - 26 -0.123049 4 H s 31 0.123049 5 H s - - Vector 12 Occ=0.000000D+00 E= 7.082850D-01 Symmetry=b1 - MO Center= -1.8D-14, 1.4D-14, -3.3D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.849399 1 C pz 15 -0.547579 2 H s - 20 -0.547579 3 H s 25 0.547579 4 H s - 30 0.547579 5 H s 6 -0.347453 1 C pz - 16 -0.296790 2 H s 21 -0.296790 3 H s - 26 0.296790 4 H s 31 0.296790 5 H s - - Vector 13 Occ=0.000000D+00 E= 8.120238D-01 Symmetry=a1 - MO Center= -8.1D-15, -3.1D-14, 4.3D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.349513 1 C s 2 -2.144751 1 C s - 16 -1.081986 2 H s 21 -1.081986 3 H s - 26 -1.081986 4 H s 31 -1.081986 5 H s - 1 0.286716 1 C s 15 -0.123520 2 H s - 20 -0.123520 3 H s 25 -0.123520 4 H s - - Vector 14 Occ=0.000000D+00 E= 8.397350D-01 Symmetry=a1 - MO Center= -5.2D-14, 2.1D-15, 1.0D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.696886 2 H s 20 0.696886 3 H s - 25 0.696886 4 H s 30 0.696886 5 H s - 3 -0.337169 1 C s 16 -0.269285 2 H s - 21 -0.269285 3 H s 26 -0.269285 4 H s - 31 -0.269285 5 H s 2 -0.243515 1 C s - - Vector 15 Occ=0.000000D+00 E= 8.481149D-01 Symmetry=b3 - MO Center= 5.4D-14, -1.3D-14, -8.4D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.281503 1 C px 4 -0.972615 1 C px - 16 -0.883697 2 H s 21 0.883697 3 H s - 26 0.883697 4 H s 31 -0.883697 5 H s - 15 0.318114 2 H s 20 -0.318114 3 H s - 25 -0.318114 4 H s 30 0.318114 5 H s - - Vector 16 Occ=0.000000D+00 E= 8.998622D-01 Symmetry=b2 - MO Center= -7.6D-15, 3.0D-15, -7.4D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.588537 1 C py 16 -0.958846 2 H s - 21 0.958846 3 H s 26 -0.958846 4 H s - 31 0.958846 5 H s 5 -0.953688 1 C py - 15 0.327424 2 H s 20 -0.327424 3 H s - 25 0.327424 4 H s 30 -0.327424 5 H s - - Vector 17 Occ=0.000000D+00 E= 9.022498D-01 Symmetry=b1 - MO Center= -6.8D-15, 1.1D-14, -8.9D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.532569 1 C pz 6 -0.925906 1 C pz - 16 -0.921015 2 H s 21 -0.921015 3 H s - 26 0.921015 4 H s 31 0.921015 5 H s - 15 0.346463 2 H s 20 0.346463 3 H s - 25 -0.346463 4 H s 30 -0.346463 5 H s - - Vector 18 Occ=0.000000D+00 E= 1.256064D+00 Symmetry=a1 - MO Center= -9.3D-16, 1.7D-15, 2.5D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.448192 1 C s 12 0.295402 1 C d 0 - 18 -0.278770 2 H py 23 0.278770 3 H py - 28 -0.278770 4 H py 33 0.278770 5 H py - 19 0.242235 2 H pz 24 0.242235 3 H pz - 29 -0.242235 4 H pz 34 -0.242235 5 H pz - - Vector 19 Occ=0.000000D+00 E= 1.517259D+00 Symmetry=a1 - MO Center= -3.8D-16, -1.1D-14, 1.4D-14, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.254059 1 C s 2 -0.508482 1 C s - 17 -0.387943 2 H px 22 0.387943 3 H px - 27 0.387943 4 H px 32 -0.387943 5 H px - 14 -0.325773 1 C d 2 16 -0.199119 2 H s - 21 -0.199119 3 H s 26 -0.199119 4 H s - - Vector 20 Occ=0.000000D+00 E= 1.660080D+00 Symmetry=b2 - MO Center= -6.3D-14, 8.8D-15, 4.0D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.619398 1 C py 17 0.359564 2 H px - 22 0.359564 3 H px 27 -0.359564 4 H px - 32 -0.359564 5 H px 13 -0.267830 1 C d 1 - 19 -0.243591 2 H pz 24 0.243591 3 H pz - 29 0.243591 4 H pz 34 -0.243591 5 H pz - - Vector 21 Occ=0.000000D+00 E= 1.681712D+00 Symmetry=b1 - MO Center= 6.0D-14, -6.0D-15, -1.2D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.597189 1 C pz 17 0.371853 2 H px - 22 -0.371853 3 H px 27 0.371853 4 H px - 32 -0.371853 5 H px 18 -0.259914 2 H py - 23 0.259914 3 H py 28 0.259914 4 H py - 33 -0.259914 5 H py 10 0.246125 1 C d -2 - - Vector 22 Occ=0.000000D+00 E= 1.851036D+00 Symmetry=b3 - MO Center= 5.4D-16, -6.1D-15, -1.2D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.372602 2 H pz 24 -0.372602 3 H pz - 29 0.372602 4 H pz 34 -0.372602 5 H pz - 18 -0.309234 2 H py 23 -0.309234 3 H py - 28 0.309234 4 H py 33 0.309234 5 H py - 7 -0.175016 1 C px 17 0.158730 2 H px - - Vector 23 Occ=0.000000D+00 E= 1.973233D+00 Symmetry=b3 - MO Center= 3.2D-16, -4.5D-15, -4.9D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.428624 2 H px 22 -0.428624 3 H px - 27 -0.428624 4 H px 32 -0.428624 5 H px - 7 0.407788 1 C px 11 0.263354 1 C d -1 - 18 -0.222563 2 H py 23 -0.222563 3 H py - 28 0.222563 4 H py 33 0.222563 5 H py - - Vector 24 Occ=0.000000D+00 E= 2.005563D+00 Symmetry=b1 - MO Center= 2.0D-15, 1.6D-14, -1.9D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.280945 1 C pz 19 -0.459150 2 H pz - 24 -0.459150 3 H pz 29 -0.459150 4 H pz - 34 -0.459150 5 H pz 15 -0.312209 2 H s - 20 -0.312209 3 H s 25 0.312209 4 H s - 30 0.312209 5 H s 18 0.258620 2 H py - - Vector 25 Occ=0.000000D+00 E= 2.075425D+00 Symmetry=b2 - MO Center= -2.3D-15, -1.1D-15, -1.6D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.984947 1 C py 18 -0.469863 2 H py - 23 -0.469863 3 H py 28 -0.469863 4 H py - 33 -0.469863 5 H py 15 -0.238125 2 H s - 20 0.238125 3 H s 25 -0.238125 4 H s - 30 0.238125 5 H s 19 0.224790 2 H pz - - Vector 26 Occ=0.000000D+00 E= 2.254659D+00 Symmetry=b3 - MO Center= -3.2D-15, -8.4D-15, -2.4D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.565451 1 C px 4 0.400010 1 C px - 16 -0.377093 2 H s 21 0.377093 3 H s - 26 0.377093 4 H s 31 -0.377093 5 H s - 18 0.366495 2 H py 23 0.366495 3 H py - 28 -0.366495 4 H py 33 -0.366495 5 H py - - Vector 27 Occ=0.000000D+00 E= 2.293580D+00 Symmetry=b1 - MO Center= -1.2D-14, 5.9D-15, -5.0D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.597425 1 C pz 9 0.541630 1 C pz - 10 -0.521358 1 C d -2 17 0.400465 2 H px - 22 -0.400465 3 H px 27 0.400465 4 H px - 32 -0.400465 5 H px 18 0.321414 2 H py - 23 -0.321414 3 H py 28 -0.321414 4 H py - - Vector 28 Occ=0.000000D+00 E= 2.337268D+00 Symmetry=b2 - MO Center= 1.2D-14, 1.0D-14, 6.6D-16, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.679908 1 C py 5 0.546802 1 C py - 13 0.466139 1 C d 1 17 0.405364 2 H px - 22 0.405364 3 H px 27 -0.405364 4 H px - 32 -0.405364 5 H px 19 0.356372 2 H pz - 24 -0.356372 3 H pz 29 -0.356372 4 H pz - - Vector 29 Occ=0.000000D+00 E= 2.419275D+00 Symmetry=a1 - MO Center= 2.7D-15, -1.3D-15, 7.7D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.846454 1 C s 14 0.536247 1 C d 2 - 19 0.363731 2 H pz 24 0.363731 3 H pz - 29 -0.363731 4 H pz 34 -0.363731 5 H pz - 18 0.333909 2 H py 23 -0.333909 3 H py - 28 0.333909 4 H py 33 -0.333909 5 H py - - Vector 30 Occ=0.000000D+00 E= 2.800605D+00 Symmetry=a1 - MO Center= 2.0D-16, 4.5D-16, -7.9D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.837230 1 C d 0 14 0.687757 1 C d 2 - 19 -0.342035 2 H pz 24 -0.342035 3 H pz - 29 0.342035 4 H pz 34 0.342035 5 H pz - 18 0.246193 2 H py 23 -0.246193 3 H py - 28 0.246193 4 H py 33 -0.246193 5 H py - - Vector 31 Occ=0.000000D+00 E= 2.979241D+00 Symmetry=a1 - MO Center= 5.5D-16, 3.0D-14, -1.0D-13, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.277838 1 C s 2 1.089146 1 C s - 12 0.700611 1 C d 0 14 -0.648777 1 C d 2 - 15 -0.492834 2 H s 20 -0.492834 3 H s - 25 -0.492834 4 H s 30 -0.492834 5 H s - 17 0.419184 2 H px 22 -0.419184 3 H px - - Vector 32 Occ=0.000000D+00 E= 2.994999D+00 Symmetry=b1 - MO Center= -4.1D-14, 3.9D-15, 1.1D-13, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.095477 1 C d -2 6 0.949859 1 C pz - 9 0.819587 1 C pz 15 -0.520876 2 H s - 20 -0.520876 3 H s 25 0.520876 4 H s - 30 0.520876 5 H s 18 0.428031 2 H py - 19 0.428844 2 H pz 23 -0.428031 3 H py - - Vector 33 Occ=0.000000D+00 E= 3.039151D+00 Symmetry=b2 - MO Center= 4.3D-14, -3.6D-14, -1.6D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.142988 1 C d 1 5 -0.885860 1 C py - 8 -0.680513 1 C py 15 0.498186 2 H s - 20 -0.498186 3 H s 25 0.498186 4 H s - 30 -0.498186 5 H s 19 -0.458194 2 H pz - 24 0.458194 3 H pz 29 0.458194 4 H pz - - Vector 34 Occ=0.000000D+00 E= 3.458597D+00 Symmetry=b3 - MO Center= -9.4D-17, -3.1D-17, 2.7D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.560399 1 C d -1 4 0.614302 1 C px - 15 -0.557665 2 H s 20 0.557665 3 H s - 25 0.557665 4 H s 30 -0.557665 5 H s - 19 0.431941 2 H pz 24 -0.431941 3 H pz - 29 0.431941 4 H pz 34 -0.431941 5 H pz - - ------------------------------------------------------------- -EAF file 0: "./tddftvem_ch4_opt.aoints.0" size=524288 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 1 1 0 0 0 - data(b): 5.24e+05 5.24e+05 0.00e+00 0.00e+00 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 16.430013590234 0.000000000000 0.000000000000 - 0.000000000000 11.793484780534 0.000000000000 - 0.000000000000 0.000000000000 10.614593028304 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.453701 -5.209763 -5.209763 2.965825 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -6.052208 -6.809281 -6.809281 7.566354 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.648592 -7.192342 -7.192342 8.736093 - - - Parallel integral file used 5 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - General Information - ------------------- - No. of orbitals : 68 - Alpha orbitals : 34 - Beta orbitals : 34 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 34 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-08 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.00 - - TDDFT Information - ----------------- - Calculation type : CIS - Wavefunction type : Restricted singlets - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.86107847 1.37535034 1.47784410 1.200 - 3 -0.86107847 -1.37535034 1.47784410 1.200 - 4 -0.86107847 1.37535034 -1.47784410 1.200 - 5 0.86107847 -1.37535034 -1.47784410 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 80, 0 ) 0 - 2 ( 59, 0 ) 0 - 3 ( 59, 0 ) 0 - 4 ( 59, 0 ) 0 - 5 ( 59, 0 ) 0 - number of -cosmo- surface points = 316 - molecular surface = 52.951 angstrom**2 - molecular volume = 26.487 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.774 - SMD-CDS SASA (angstrom**2) = 72.906 - - - Memory Information - ------------------ - Available GA space size is 104855496 doubles - Available MA space size is 52424244 doubles - Length of a trial vector is 145 - Estimated peak GA usage is 1839861 doubles - Estimated peak MA usage is 600 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 5 6 b3 -0.441 0.179 16.869 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.74E-01 0.10+100 0.1 - 2 2 0 0.19E-01 0.96E-02 0.1 - 3 3 0 0.82E-02 0.51E-03 0.1 - 4 4 0 0.13E-02 0.48E-04 0.1 - 5 5 0 0.31E-03 0.10E-05 0.1 - 6 6 0 0.12E-03 0.38E-07 0.1 - 7 7 1 0.18E-04 0.49E-08 0.1 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state a1 -40.119015934864 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3 0.361617915 a.u. 9.8401 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.73565 Y 0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -1.94058 ZZ 0.00000 - Dipole Oscillator Strength 0.1304684867 - Electric Quadrupole 0.0000009483 - Magnetic Dipole 0.0000000051 - Total Oscillator Strength 0.1304694401 - - Occ. 3 b1 --- Virt. 9 b2 -0.08511 - Occ. 4 b2 --- Virt. 8 b1 -0.10508 - Occ. 5 b3 --- Virt. 6 a1 -0.98517 - Occ. 5 b3 --- Virt. 13 a1 0.08793 - - Target root = 1 - Target symmetry = none - Ground state energy = -40.119015934864 - Excitation energy = 0.361617914893 - Excited state energy = -39.757398019971 - - stored tddft:energy -39.757398019970594 - fn_civecs: ./tddftvem_ch4_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_ch4_opt.civecs_single - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_ch4_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.86107847 1.37535034 1.47784410 1.200 - 3 -0.86107847 -1.37535034 1.47784410 1.200 - 4 -0.86107847 1.37535034 -1.47784410 1.200 - 5 0.86107847 -1.37535034 -1.47784410 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 80, 0 ) 0 - 2 ( 59, 0 ) 0 - 3 ( 59, 0 ) 0 - 4 ( 59, 0 ) 0 - 5 ( 59, 0 ) 0 - number of -cosmo- surface points = 316 - molecular surface = 52.951 angstrom**2 - molecular volume = 26.487 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.774 - SMD-CDS SASA (angstrom**2) = 72.906 - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 23.9s wall: 23.9s - - nroot: 1 -TDDFT Energy Check( 1) = 0.36161791489306 - - -Iterative solution of linear equations - No. of variables 145 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-04 - Start time 24.3 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 8.85D-02 24.4 - 2 2 1.02D-02 24.5 - 3 3 1.46D-03 24.6 - 4 4 2.30D-04 24.7 - 5 5 2.85D-05 24.8 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 0.000000 - 1 0 1 0 0.000000 - 1 0 0 1 0.000000 - - 2 2 0 0 -7.990353 - 2 1 1 0 -0.000000 - 2 1 0 1 0.000000 - 2 0 2 0 -9.615625 - 2 0 1 1 0.000000 - 2 0 0 2 -9.941404 - - - No. of electrons (tr(P*S)): 0.1000000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #8 - (1) GS equilibrium total free energy = -40.1216342655 - (2) GS polarization free energy = -0.0021306603 ( -0.0580 eV) - (3) GSRF ES total free energy = -39.7547738444 - (4) GSRF ES polarization free energy = 0.0036161459 ( 0.0984 eV) - (5) GSRF excitation energy (3) - (1) = 0.3668604210 ( 9.9828 eV) - (6) VEM ES total free energy = -39.7579733104 - (7) VEM ES polarization free energy = 0.0015731057 ( 0.0428 eV) - (8) fast polarization component of (7) = -0.0003004096 ( -0.0082 eV) - (9) 1/2 * delV * delQdyn term = -0.0020430401 ( -0.0556 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.3636609550 ( 9.8957 eV) - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 c 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 - 2 h 0.861078 1.375350 1.477844 0.009771 -0.004349 0.000037 - 3 h -0.861078 -1.375350 1.477844 -0.009771 0.004349 0.000037 - 4 h -0.861078 1.375350 -1.477844 -0.009771 -0.004349 -0.000037 - 5 h 0.861078 -1.375350 -1.477844 0.009771 0.004349 -0.000037 - - TDDFT Gradient time cpu: 1.4s wall: 1.4s - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - c def2-svp 6 14 3s2p1d - h def2-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - a1 10 - b1 8 - b2 8 - b3 8 - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 20.49 - screen = (eps-1)/(eps ) = 0.95120 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.86107847 1.37535034 1.47784410 1.200 - 3 -0.86107847 -1.37535034 1.47784410 1.200 - 4 -0.86107847 1.37535034 -1.47784410 1.200 - 5 0.86107847 -1.37535034 -1.47784410 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 80, 0 ) 0 - 2 ( 59, 0 ) 0 - 3 ( 59, 0 ) 0 - 4 ( 59, 0 ) 0 - 5 ( 59, 0 ) 0 - number of -cosmo- surface points = 316 - molecular surface = 52.951 angstrom**2 - molecular volume = 26.487 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 6.000 1.850 - 2 1.000 1.200 - 3 1.000 1.200 - 4 1.000 1.200 - 5 1.000 1.200 - ...... end of -cosmo- initialization ...... - - - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.774 - SMD-CDS SASA (angstrom**2) = 72.906 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 34 - number of shells: 18 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.000 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 b1 3 b2 4 b3 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 b2 5 b3 - 6 a1 7 b3 8 b1 9 b2 10 b3 - 11 b2 12 b1 13 a1 14 a1 15 b3 - - Time after variat. SCF: 25.3 - Time prior to 1st pass: 25.3 - - Integral file = ./tddftvem_ch4_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.471D+04 #integrals = 1.809D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.01 26013350 - Stack Space remaining (MW): 26.21 26214060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0 1 -40.1190162054 -5.28D+01 4.36D-19 25.4 - d= 0,ls=0.0 2 -40.1190162054 0.00D+00 4.39D-19 25.5 - - - Total DFT energy = -40.119016205379 - One electron energy = -78.088998539003 - Coulomb energy = 31.786766284325 - Exchange-Corr. energy = -6.460439485891 - Nuclear repulsion energy = 12.631294454312 - - COSMO energy = 0.012361080878 - - Numeric. integr. density = 0.000000000000 - - Total iterative time = 0.2s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 2.0 2.0 - b1 1.0 1.0 - b2 1.0 1.0 - b3 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.124611D+01 Symmetry=a1 - MO Center= -2.3D-21, 1.3D-20, 2.2D-18, r^2= 2.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.990796 1 C s 2 0.036071 1 C s - - Vector 2 Occ=2.000000D+00 E=-9.075171D-01 Symmetry=a1 - MO Center= -1.6D-16, -3.7D-15, 3.9D-15, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.474429 1 C s 1 -0.242124 1 C s - 3 0.211279 1 C s 15 0.169255 2 H s - 20 0.169255 3 H s 25 0.169255 4 H s - 30 0.169255 5 H s - - Vector 3 Occ=2.000000D+00 E=-5.741445D-01 Symmetry=b1 - MO Center= -4.4D-15, -3.9D-15, -4.0D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.412513 1 C pz 15 0.224600 2 H s - 20 0.224600 3 H s 25 -0.224600 4 H s - 30 -0.224600 5 H s 9 0.183095 1 C pz - 16 0.082565 2 H s 21 0.082565 3 H s - 26 -0.082565 4 H s 31 -0.082565 5 H s - - Vector 4 Occ=2.000000D+00 E=-5.493381D-01 Symmetry=b2 - MO Center= 4.3D-15, 2.7D-15, 8.7D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.416309 1 C py 15 0.221890 2 H s - 20 -0.221890 3 H s 25 0.221890 4 H s - 30 -0.221890 5 H s 8 0.201667 1 C py - 16 0.089511 2 H s 21 -0.089511 3 H s - 26 0.089511 4 H s 31 -0.089511 5 H s - - Vector 5 Occ=2.000000D+00 E=-4.410620D-01 Symmetry=b3 - MO Center= -2.6D-16, -8.0D-16, -9.7D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.424174 1 C px 7 0.282981 1 C px - 15 0.215675 2 H s 20 -0.215675 3 H s - 25 -0.215675 4 H s 30 0.215675 5 H s - 16 0.131934 2 H s 21 -0.131934 3 H s - 26 -0.131934 4 H s 31 0.131934 5 H s - - Vector 6 Occ=0.000000D+00 E= 1.788805D-01 Symmetry=a1 - MO Center= 2.6D-16, 1.3D-15, 3.7D-16, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.726763 1 C s 16 -1.009863 2 H s - 21 -1.009863 3 H s 26 -1.009863 4 H s - 31 -1.009863 5 H s 2 0.154028 1 C s - 1 -0.138460 1 C s - - Vector 7 Occ=0.000000D+00 E= 2.249747D-01 Symmetry=b3 - MO Center= 5.1D-17, 3.3D-15, -7.0D-16, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.978178 1 C px 16 -0.929279 2 H s - 21 0.929279 3 H s 26 0.929279 4 H s - 31 -0.929279 5 H s 4 0.284733 1 C px - 15 -0.133308 2 H s 20 0.133308 3 H s - 25 0.133308 4 H s 30 -0.133308 5 H s - - Vector 8 Occ=0.000000D+00 E= 2.614923D-01 Symmetry=b1 - MO Center= 3.4D-16, 2.5D-15, -6.8D-16, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.474085 1 C pz 16 -1.223930 2 H s - 21 -1.223930 3 H s 26 1.223930 4 H s - 31 1.223930 5 H s 6 0.297744 1 C pz - - Vector 9 Occ=0.000000D+00 E= 2.657582D-01 Symmetry=b2 - MO Center= 7.1D-16, -2.5D-16, 6.9D-16, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.409915 1 C py 16 -1.233265 2 H s - 21 1.233265 3 H s 26 -1.233265 4 H s - 31 1.233265 5 H s 5 0.304175 1 C py - - Vector 10 Occ=0.000000D+00 E= 5.521362D-01 Symmetry=b3 - MO Center= 6.2D-15, -1.4D-14, 6.2D-15, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.685975 2 H s 21 -0.685975 3 H s - 26 -0.685975 4 H s 31 0.685975 5 H s - 7 0.493416 1 C px 15 -0.494034 2 H s - 20 0.494034 3 H s 25 0.494034 4 H s - 30 -0.494034 5 H s 4 -0.359919 1 C px - - Vector 11 Occ=0.000000D+00 E= 6.653421D-01 Symmetry=b2 - MO Center= 3.4D-14, 2.6D-14, 9.6D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.516323 1 C py 15 -0.544380 2 H s - 20 0.544380 3 H s 25 -0.544380 4 H s - 30 0.544380 5 H s 5 -0.304663 1 C py - 16 -0.123049 2 H s 21 0.123049 3 H s - 26 -0.123049 4 H s 31 0.123049 5 H s - - Vector 12 Occ=0.000000D+00 E= 7.082831D-01 Symmetry=b1 - MO Center= -1.8D-14, 1.4D-14, -3.3D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.849399 1 C pz 15 -0.547579 2 H s - 20 -0.547579 3 H s 25 0.547579 4 H s - 30 0.547579 5 H s 6 -0.347453 1 C pz - 16 -0.296790 2 H s 21 -0.296790 3 H s - 26 0.296790 4 H s 31 0.296790 5 H s - - Vector 13 Occ=0.000000D+00 E= 8.120223D-01 Symmetry=a1 - MO Center= -8.4D-15, -3.2D-14, 4.3D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.349513 1 C s 2 -2.144751 1 C s - 16 -1.081986 2 H s 21 -1.081986 3 H s - 26 -1.081986 4 H s 31 -1.081986 5 H s - 1 0.286716 1 C s 15 -0.123520 2 H s - 20 -0.123520 3 H s 25 -0.123520 4 H s - - Vector 14 Occ=0.000000D+00 E= 8.397344D-01 Symmetry=a1 - MO Center= -5.2D-14, 2.3D-15, 1.3D-16, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.696886 2 H s 20 0.696886 3 H s - 25 0.696886 4 H s 30 0.696886 5 H s - 3 -0.337169 1 C s 16 -0.269285 2 H s - 21 -0.269285 3 H s 26 -0.269285 4 H s - 31 -0.269285 5 H s 2 -0.243515 1 C s - - Vector 15 Occ=0.000000D+00 E= 8.481138D-01 Symmetry=b3 - MO Center= 5.7D-14, -1.3D-14, -8.8D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.281503 1 C px 4 -0.972615 1 C px - 16 -0.883697 2 H s 21 0.883697 3 H s - 26 0.883697 4 H s 31 -0.883697 5 H s - 15 0.318114 2 H s 20 -0.318114 3 H s - 25 -0.318114 4 H s 30 0.318114 5 H s - - Vector 16 Occ=0.000000D+00 E= 8.998616D-01 Symmetry=b2 - MO Center= -7.4D-15, 1.9D-15, -6.7D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.588537 1 C py 16 -0.958846 2 H s - 21 0.958846 3 H s 26 -0.958846 4 H s - 31 0.958846 5 H s 5 -0.953688 1 C py - 15 0.327424 2 H s 20 -0.327424 3 H s - 25 0.327424 4 H s 30 -0.327424 5 H s - - Vector 17 Occ=0.000000D+00 E= 9.022493D-01 Symmetry=b1 - MO Center= -7.1D-15, 1.1D-14, -9.1D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.532569 1 C pz 6 -0.925906 1 C pz - 16 -0.921015 2 H s 21 -0.921015 3 H s - 26 0.921015 4 H s 31 0.921015 5 H s - 15 0.346463 2 H s 20 0.346463 3 H s - 25 -0.346463 4 H s 30 -0.346463 5 H s - - Vector 18 Occ=0.000000D+00 E= 1.256063D+00 Symmetry=a1 - MO Center= -9.5D-16, 1.7D-15, 2.5D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.448192 1 C s 12 0.295402 1 C d 0 - 18 -0.278770 2 H py 23 0.278770 3 H py - 28 -0.278770 4 H py 33 0.278770 5 H py - 19 0.242235 2 H pz 24 0.242235 3 H pz - 29 -0.242235 4 H pz 34 -0.242235 5 H pz - - Vector 19 Occ=0.000000D+00 E= 1.517258D+00 Symmetry=a1 - MO Center= -2.6D-16, -1.2D-14, 1.4D-14, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.254059 1 C s 2 -0.508482 1 C s - 17 -0.387943 2 H px 22 0.387943 3 H px - 27 0.387943 4 H px 32 -0.387943 5 H px - 14 -0.325773 1 C d 2 16 -0.199119 2 H s - 21 -0.199119 3 H s 26 -0.199119 4 H s - - Vector 20 Occ=0.000000D+00 E= 1.660079D+00 Symmetry=b2 - MO Center= -6.3D-14, 8.8D-15, 4.7D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.619398 1 C py 17 0.359564 2 H px - 22 0.359564 3 H px 27 -0.359564 4 H px - 32 -0.359564 5 H px 13 -0.267830 1 C d 1 - 19 -0.243591 2 H pz 24 0.243591 3 H pz - 29 0.243591 4 H pz 34 -0.243591 5 H pz - - Vector 21 Occ=0.000000D+00 E= 1.681711D+00 Symmetry=b1 - MO Center= 6.0D-14, -5.9D-15, -1.2D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.597189 1 C pz 17 0.371853 2 H px - 22 -0.371853 3 H px 27 0.371853 4 H px - 32 -0.371853 5 H px 18 -0.259914 2 H py - 23 0.259914 3 H py 28 0.259914 4 H py - 33 -0.259914 5 H py 10 0.246125 1 C d -2 - - Vector 22 Occ=0.000000D+00 E= 1.851036D+00 Symmetry=b3 - MO Center= 7.4D-16, 4.3D-15, 5.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.372602 2 H pz 24 -0.372602 3 H pz - 29 0.372602 4 H pz 34 -0.372602 5 H pz - 18 -0.309234 2 H py 23 -0.309234 3 H py - 28 0.309234 4 H py 33 0.309234 5 H py - 7 -0.175016 1 C px 17 0.158730 2 H px - - Vector 23 Occ=0.000000D+00 E= 1.973233D+00 Symmetry=b3 - MO Center= 2.4D-16, -4.5D-15, -4.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.428624 2 H px 22 -0.428624 3 H px - 27 -0.428624 4 H px 32 -0.428624 5 H px - 7 0.407788 1 C px 11 0.263354 1 C d -1 - 18 -0.222563 2 H py 23 -0.222563 3 H py - 28 0.222563 4 H py 33 0.222563 5 H py - - Vector 24 Occ=0.000000D+00 E= 2.005562D+00 Symmetry=b1 - MO Center= 6.1D-16, 2.6D-15, -1.1D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.280945 1 C pz 19 -0.459150 2 H pz - 24 -0.459150 3 H pz 29 -0.459150 4 H pz - 34 -0.459150 5 H pz 15 -0.312209 2 H s - 20 -0.312209 3 H s 25 0.312209 4 H s - 30 0.312209 5 H s 18 0.258620 2 H py - - Vector 25 Occ=0.000000D+00 E= 2.075425D+00 Symmetry=b2 - MO Center= 6.8D-16, -1.1D-15, 1.2D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.984947 1 C py 18 -0.469863 2 H py - 23 -0.469863 3 H py 28 -0.469863 4 H py - 33 -0.469863 5 H py 15 -0.238125 2 H s - 20 0.238125 3 H s 25 -0.238125 4 H s - 30 0.238125 5 H s 19 0.224790 2 H pz - - Vector 26 Occ=0.000000D+00 E= 2.254659D+00 Symmetry=b3 - MO Center= -3.4D-15, -6.0D-15, -2.3D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.565451 1 C px 4 0.400010 1 C px - 16 -0.377093 2 H s 21 0.377093 3 H s - 26 0.377093 4 H s 31 -0.377093 5 H s - 18 0.366495 2 H py 23 0.366495 3 H py - 28 -0.366495 4 H py 33 -0.366495 5 H py - - Vector 27 Occ=0.000000D+00 E= 2.293580D+00 Symmetry=b1 - MO Center= -1.2D-14, 6.0D-15, -4.7D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.597425 1 C pz 9 0.541630 1 C pz - 10 -0.521358 1 C d -2 17 0.400465 2 H px - 22 -0.400465 3 H px 27 0.400465 4 H px - 32 -0.400465 5 H px 18 0.321414 2 H py - 23 -0.321414 3 H py 28 -0.321414 4 H py - - Vector 28 Occ=0.000000D+00 E= 2.337267D+00 Symmetry=b2 - MO Center= 1.0D-14, 1.0D-14, -1.2D-15, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.679908 1 C py 5 0.546802 1 C py - 13 0.466139 1 C d 1 17 0.405364 2 H px - 22 0.405364 3 H px 27 -0.405364 4 H px - 32 -0.405364 5 H px 19 0.356372 2 H pz - 24 -0.356372 3 H pz 29 -0.356372 4 H pz - - Vector 29 Occ=0.000000D+00 E= 2.419274D+00 Symmetry=a1 - MO Center= 2.6D-15, -1.1D-15, -1.8D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.846454 1 C s 14 0.536247 1 C d 2 - 19 0.363731 2 H pz 24 0.363731 3 H pz - 29 -0.363731 4 H pz 34 -0.363731 5 H pz - 18 0.333909 2 H py 23 -0.333909 3 H py - 28 0.333909 4 H py 33 -0.333909 5 H py - - Vector 30 Occ=0.000000D+00 E= 2.800605D+00 Symmetry=a1 - MO Center= -5.1D-17, 4.2D-16, -7.4D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.837230 1 C d 0 14 0.687757 1 C d 2 - 19 -0.342035 2 H pz 24 -0.342035 3 H pz - 29 0.342035 4 H pz 34 0.342035 5 H pz - 18 0.246193 2 H py 23 -0.246193 3 H py - 28 0.246193 4 H py 33 -0.246193 5 H py - - Vector 31 Occ=0.000000D+00 E= 2.979241D+00 Symmetry=a1 - MO Center= 7.0D-16, 3.0D-14, -1.0D-13, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.277838 1 C s 2 1.089146 1 C s - 12 0.700611 1 C d 0 14 -0.648777 1 C d 2 - 15 -0.492834 2 H s 20 -0.492834 3 H s - 25 -0.492834 4 H s 30 -0.492834 5 H s - 17 0.419184 2 H px 22 -0.419184 3 H px - - Vector 32 Occ=0.000000D+00 E= 2.994998D+00 Symmetry=b1 - MO Center= -4.1D-14, 3.8D-15, 1.1D-13, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.095477 1 C d -2 6 0.949859 1 C pz - 9 0.819587 1 C pz 15 -0.520876 2 H s - 20 -0.520876 3 H s 25 0.520876 4 H s - 30 0.520876 5 H s 18 0.428031 2 H py - 19 0.428844 2 H pz 23 -0.428031 3 H py - - Vector 33 Occ=0.000000D+00 E= 3.039150D+00 Symmetry=b2 - MO Center= 4.3D-14, -3.6D-14, -1.5D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.142988 1 C d 1 5 -0.885860 1 C py - 8 -0.680513 1 C py 15 0.498186 2 H s - 20 -0.498186 3 H s 25 0.498186 4 H s - 30 -0.498186 5 H s 19 -0.458194 2 H pz - 24 0.458194 3 H pz 29 0.458194 4 H pz - - Vector 34 Occ=0.000000D+00 E= 3.458597D+00 Symmetry=b3 - MO Center= -9.2D-17, 5.2D-16, 3.2D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.560399 1 C d -1 4 0.614302 1 C px - 15 -0.557665 2 H s 20 0.557665 3 H s - 25 0.557665 4 H s 30 -0.557665 5 H s - 19 0.431941 2 H pz 24 -0.431941 3 H pz - 29 0.431941 4 H pz 34 -0.431941 5 H pz - - ------------------------------------------------------------- -EAF file 0: "./tddftvem_ch4_opt.aoints.0" size=524288 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 1 1 0 0 0 - data(b): 5.24e+05 5.24e+05 0.00e+00 0.00e+00 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 16.430013590234 0.000000000000 0.000000000000 - 0.000000000000 11.793484780534 0.000000000000 - 0.000000000000 0.000000000000 10.614593028304 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.453701 -5.209763 -5.209763 2.965825 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -6.052208 -6.809281 -6.809281 7.566354 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -5.648592 -7.192342 -7.192342 8.736093 - - - Parallel integral file used 5 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - General Information - ------------------- - No. of orbitals : 68 - Alpha orbitals : 34 - Beta orbitals : 34 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 34 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-08 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.00 - - TDDFT Information - ----------------- - Calculation type : CIS - Wavefunction type : Restricted singlets - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.86107847 1.37535034 1.47784410 1.200 - 3 -0.86107847 -1.37535034 1.47784410 1.200 - 4 -0.86107847 1.37535034 -1.47784410 1.200 - 5 0.86107847 -1.37535034 -1.47784410 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 80, 0 ) 0 - 2 ( 59, 0 ) 0 - 3 ( 59, 0 ) 0 - 4 ( 59, 0 ) 0 - 5 ( 59, 0 ) 0 - number of -cosmo- surface points = 316 - molecular surface = 52.951 angstrom**2 - molecular volume = 26.487 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.774 - SMD-CDS SASA (angstrom**2) = 72.906 - - - Memory Information - ------------------ - Available GA space size is 104855496 doubles - Available MA space size is 52424244 doubles - Length of a trial vector is 145 - Estimated peak GA usage is 1839861 doubles - Estimated peak MA usage is 600 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 5 6 b3 -0.441 0.179 16.869 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.74E-01 0.10+100 0.1 - 2 2 0 0.19E-01 0.96E-02 0.1 - 3 3 0 0.82E-02 0.51E-03 0.1 - 4 4 0 0.13E-02 0.48E-04 0.1 - 5 5 0 0.31E-03 0.10E-05 0.1 - 6 6 0 0.12E-03 0.38E-07 0.1 - 7 7 1 0.18E-04 0.49E-08 0.1 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state a1 -40.119016205379 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3 0.361618640 a.u. 9.8401 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.73565 Y 0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -1.94058 ZZ 0.00000 - Dipole Oscillator Strength 0.1304685792 - Electric Quadrupole 0.0000009483 - Magnetic Dipole 0.0000000051 - Total Oscillator Strength 0.1304695326 - - Occ. 3 b1 --- Virt. 9 b2 -0.08510 - Occ. 4 b2 --- Virt. 8 b1 -0.10508 - Occ. 5 b3 --- Virt. 6 a1 -0.98517 - Occ. 5 b3 --- Virt. 13 a1 0.08793 - - Target root = 1 - Target symmetry = none - Ground state energy = -40.119016205379 - Excitation energy = 0.361618640231 - Excited state energy = -39.757397565148 - - stored tddft:energy -39.75739756514823 - fn_civecs: ./tddftvem_ch4_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_ch4_opt.civecs_single - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_ch4_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.86107847 1.37535034 1.47784410 1.200 - 3 -0.86107847 -1.37535034 1.47784410 1.200 - 4 -0.86107847 1.37535034 -1.47784410 1.200 - 5 0.86107847 -1.37535034 -1.47784410 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 80, 0 ) 0 - 2 ( 59, 0 ) 0 - 3 ( 59, 0 ) 0 - 4 ( 59, 0 ) 0 - 5 ( 59, 0 ) 0 - number of -cosmo- surface points = 316 - molecular surface = 52.951 angstrom**2 - molecular volume = 26.487 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.774 - SMD-CDS SASA (angstrom**2) = 72.906 - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 26.5s wall: 26.5s - - nroot: 1 -TDDFT Energy Check( 1) = 0.36161864023118 - - -Iterative solution of linear equations - No. of variables 145 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-04 - Start time 26.9 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 8.85D-02 27.0 - 2 2 1.02D-02 27.1 - 3 3 1.46D-03 27.2 - 4 4 2.30D-04 27.3 - 5 5 2.85D-05 27.4 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 0.000000 - 1 0 1 0 0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -7.990353 - 2 1 1 0 -0.000000 - 2 1 0 1 0.000000 - 2 0 2 0 -9.615625 - 2 0 1 1 0.000000 - 2 0 0 2 -9.941403 - - - No. of electrons (tr(P*S)): 0.1000000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #9 - (1) GS equilibrium total free energy = -40.1216342655 - (2) GS polarization free energy = -0.0021306603 ( -0.0580 eV) - (3) GSRF ES total free energy = -39.7547738444 - (4) GSRF ES polarization free energy = 0.0036161465 ( 0.0984 eV) - (5) GSRF excitation energy (3) - (1) = 0.3668604210 ( 9.9828 eV) - (6) VEM ES total free energy = -39.7579725847 - (7) VEM ES polarization free energy = 0.0015731060 ( 0.0428 eV) - (8) fast polarization component of (7) = -0.0003004097 ( -0.0082 eV) - (9) 1/2 * delV * delQdyn term = -0.0020430405 ( -0.0556 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.3636616807 ( 9.8957 eV) - - Number of VEM iterations has reached maximum of 9 - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 c 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 - 2 h 0.861078 1.375350 1.477844 0.009771 -0.004349 0.000037 - 3 h -0.861078 -1.375350 1.477844 -0.009771 0.004349 0.000037 - 4 h -0.861078 1.375350 -1.477844 -0.009771 -0.004349 -0.000037 - 5 h 0.861078 -1.375350 -1.477844 0.009771 0.004349 -0.000037 - - TDDFT Gradient time cpu: 1.3s wall: 1.3s - no constraints, skipping 0. - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -39.75739757 -2.8D-03 0.00935 0.00493 0.03135 0.05653 27.8 - - - - - 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 1.16143 0.00113 - 2 Stretch 1 3 1.16143 0.00113 - 3 Stretch 1 4 1.16143 0.00113 - 4 Stretch 1 5 1.16143 0.00113 - 5 Bend 2 1 3 95.34857 0.00147 - 6 Bend 2 1 4 102.39386 0.00541 - 7 Bend 2 1 5 133.80091 -0.00935 - 8 Bend 3 1 4 133.80091 -0.00935 - 9 Bend 3 1 5 102.39386 0.00541 - 10 Bend 4 1 5 95.34857 0.00147 - - Restricting large step in mode 1 eval= 3.2D-02 step= 4.5D-01 new= 3.0D-01 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - c def2-svp 6 14 3s2p1d - h def2-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - a1 10 - b1 8 - b2 8 - b3 8 - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 20.49 - screen = (eps-1)/(eps ) = 0.95120 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.75325608 1.41774625 1.48332164 1.200 - 3 -0.75325608 -1.41774625 1.48332164 1.200 - 4 -0.75325608 1.41774625 -1.48332164 1.200 - 5 0.75325608 -1.41774625 -1.48332164 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 80, 0 ) 0 - 2 ( 58, 0 ) 0 - 3 ( 58, 0 ) 0 - 4 ( 58, 0 ) 0 - 5 ( 58, 0 ) 0 - number of -cosmo- surface points = 312 - molecular surface = 52.038 angstrom**2 - molecular volume = 25.977 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 6.000 1.850 - 2 1.000 1.200 - 3 1.000 1.200 - 4 1.000 1.200 - 5 1.000 1.200 - ...... end of -cosmo- initialization ...... - - - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.786 - SMD-CDS SASA (angstrom**2) = 72.714 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 34 - number of shells: 18 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.000 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 b1 3 b2 4 b3 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 b2 5 b3 - 6 a1 7 b3 8 b1 9 b2 10 b3 - 11 b2 12 b1 13 a1 14 a1 15 b3 - - Time after variat. SCF: 27.8 - Time prior to 1st pass: 27.8 - - Integral file = ./tddftvem_ch4_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.471D+04 #integrals = 1.809D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.01 26013278 - Stack Space remaining (MW): 26.21 26214060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -40.1028937228 -5.28D+01 1.31D-03 2.64D-03 27.9 - d= 0,ls=0.0,diis 2 -40.1034355879 -5.42D-04 4.49D-04 1.81D-04 28.0 - d= 0,ls=0.0,diis 3 -40.1034924270 -5.68D-05 1.15D-04 1.30D-05 28.1 - d= 0,ls=0.0,diis 4 -40.1034954874 -3.06D-06 4.51D-05 1.07D-06 28.2 - d= 0,ls=0.0,diis 5 -40.1034957969 -3.10D-07 7.82D-06 1.24D-08 28.4 - d= 0,ls=0.0,diis 6 -40.1034958005 -3.60D-09 1.01D-06 2.26D-10 28.5 - - - Total DFT energy = -40.103495800490 - One electron energy = -78.207903809106 - Coulomb energy = 31.837900509173 - Exchange-Corr. energy = -6.459613854507 - Nuclear repulsion energy = 12.691393629419 - - COSMO energy = 0.034727724532 - - Numeric. integr. density = 0.000000000000 - - Total iterative time = 0.6s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -40.102090966601 - total free energy in solvent = -40.104748134130 - polarization energy contribution = -0.002657167528 ( -1.67 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -40.103495800490 - G(SMD-CDS) energy contribution = 0.001252333640 ( 0.79 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 2.0 2.0 - b1 1.0 1.0 - b2 1.0 1.0 - b3 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.124686D+01 Symmetry=a1 - MO Center= 4.3D-18, 5.2D-19, -1.6D-18, r^2= 2.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.990751 1 C s 2 0.036187 1 C s - - Vector 2 Occ=2.000000D+00 E=-9.129796D-01 Symmetry=a1 - MO Center= -3.0D-16, 4.6D-16, -8.8D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.472239 1 C s 1 -0.241924 1 C s - 3 0.211109 1 C s 15 0.170276 2 H s - 20 0.170276 3 H s 25 0.170276 4 H s - 30 0.170276 5 H s - - Vector 3 Occ=2.000000D+00 E=-5.788583D-01 Symmetry=b1 - MO Center= -8.7D-15, 1.1D-15, 1.3D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.413406 1 C pz 15 0.224530 2 H s - 20 0.224530 3 H s 25 -0.224530 4 H s - 30 -0.224530 5 H s 9 0.181463 1 C pz - 16 0.081638 2 H s 21 0.081638 3 H s - 26 -0.081638 4 H s 31 -0.081638 5 H s - - Vector 4 Occ=2.000000D+00 E=-5.626536D-01 Symmetry=b2 - MO Center= 8.5D-15, -9.4D-16, 6.0D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.416150 1 C py 15 0.222558 2 H s - 20 -0.222558 3 H s 25 0.222558 4 H s - 30 -0.222558 5 H s 8 0.193964 1 C py - 16 0.086007 2 H s 21 -0.086007 3 H s - 26 0.086007 4 H s 31 -0.086007 5 H s - - Vector 5 Occ=2.000000D+00 E=-4.243114D-01 Symmetry=b3 - MO Center= 1.1D-15, 2.0D-15, -2.5D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.427557 1 C px 7 0.304090 1 C px - 15 0.212860 2 H s 20 -0.212860 3 H s - 25 -0.212860 4 H s 30 0.212860 5 H s - 16 0.142050 2 H s 21 -0.142050 3 H s - 26 -0.142050 4 H s 31 0.142050 5 H s - - Vector 6 Occ=0.000000D+00 E= 1.816803D-01 Symmetry=a1 - MO Center= -1.2D-16, 8.2D-16, -4.9D-16, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.701835 1 C s 16 -0.998697 2 H s - 21 -0.998697 3 H s 26 -0.998697 4 H s - 31 -0.998697 5 H s 2 0.160931 1 C s - 1 -0.138948 1 C s - - Vector 7 Occ=0.000000D+00 E= 2.101165D-01 Symmetry=b3 - MO Center= 9.6D-15, 2.1D-13, -1.3D-13, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.891759 1 C px 16 -0.871329 2 H s - 21 0.871329 3 H s 26 0.871329 4 H s - 31 -0.871329 5 H s 4 0.274654 1 C px - 15 -0.152905 2 H s 20 0.152905 3 H s - 25 0.152905 4 H s 30 -0.152905 5 H s - - Vector 8 Occ=0.000000D+00 E= 2.628001D-01 Symmetry=b1 - MO Center= 5.1D-13, -1.6D-13, -1.8D-14, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.500169 1 C pz 16 -1.252248 2 H s - 21 -1.252248 3 H s 26 1.252248 4 H s - 31 1.252248 5 H s 6 0.294747 1 C pz - - Vector 9 Occ=0.000000D+00 E= 2.660892D-01 Symmetry=b2 - MO Center= -5.0D-13, -2.8D-17, 1.3D-13, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.460309 1 C py 16 -1.264782 2 H s - 21 1.264782 3 H s 26 -1.264782 4 H s - 31 1.264782 5 H s 5 0.299493 1 C py - - Vector 10 Occ=0.000000D+00 E= 5.500521D-01 Symmetry=b3 - MO Center= -5.0D-14, -1.6D-14, -1.3D-14, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.785175 2 H s 21 -0.785175 3 H s - 26 -0.785175 4 H s 31 0.785175 5 H s - 15 -0.490408 2 H s 20 0.490408 3 H s - 25 0.490408 4 H s 30 -0.490408 5 H s - 7 0.426470 1 C px 4 -0.375011 1 C px - - Vector 11 Occ=0.000000D+00 E= 7.023564D-01 Symmetry=b2 - MO Center= 1.7D-15, -6.3D-17, -1.3D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.747257 1 C py 15 -0.553296 2 H s - 20 0.553296 3 H s 25 -0.553296 4 H s - 30 0.553296 5 H s 5 -0.321383 1 C py - 16 -0.260543 2 H s 21 0.260543 3 H s - 26 -0.260543 4 H s 31 0.260543 5 H s - - Vector 12 Occ=0.000000D+00 E= 7.323824D-01 Symmetry=b1 - MO Center= 2.4D-16, -2.4D-14, 3.0D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.985556 1 C pz 15 -0.551686 2 H s - 20 -0.551686 3 H s 25 0.551686 4 H s - 30 0.551686 5 H s 16 -0.378813 2 H s - 21 -0.378813 3 H s 26 0.378813 4 H s - 31 0.378813 5 H s 6 -0.362982 1 C pz - - Vector 13 Occ=0.000000D+00 E= 7.851328D-01 Symmetry=a1 - MO Center= 4.7D-14, -1.7D-15, -3.2D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 4.953727 1 C s 2 -1.852797 1 C s - 16 -0.866217 2 H s 21 -0.866217 3 H s - 26 -0.866217 4 H s 31 -0.866217 5 H s - 15 -0.370327 2 H s 20 -0.370327 3 H s - 25 -0.370327 4 H s 30 -0.370327 5 H s - - Vector 14 Occ=0.000000D+00 E= 8.318963D-01 Symmetry=b3 - MO Center= 1.2D-12, 8.1D-14, -3.8D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.220972 1 C px 4 -0.970619 1 C px - 16 -0.860893 2 H s 21 0.860893 3 H s - 26 0.860893 4 H s 31 -0.860893 5 H s - 15 0.313981 2 H s 20 -0.313981 3 H s - 25 -0.313981 4 H s 30 0.313981 5 H s - - Vector 15 Occ=0.000000D+00 E= 8.325396D-01 Symmetry=a1 - MO Center= -1.2D-12, -1.1D-16, 2.1D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.736627 1 C s 2 -1.041191 1 C s - 16 -0.664266 2 H s 21 -0.664266 3 H s - 26 -0.664266 4 H s 31 -0.664266 5 H s - 15 0.594704 2 H s 20 0.594704 3 H s - 25 0.594704 4 H s 30 0.594704 5 H s - - Vector 16 Occ=0.000000D+00 E= 9.046169D-01 Symmetry=b2 - MO Center= -3.2D-15, 4.9D-16, 5.2D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.596700 1 C py 16 -0.961882 2 H s - 21 0.961882 3 H s 26 -0.961882 4 H s - 31 0.961882 5 H s 5 -0.944648 1 C py - 15 0.334621 2 H s 20 -0.334621 3 H s - 25 0.334621 4 H s 30 -0.334621 5 H s - - Vector 17 Occ=0.000000D+00 E= 9.059301D-01 Symmetry=b1 - MO Center= -4.1D-16, -8.6D-14, 6.4D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.523023 1 C pz 6 -0.920687 1 C pz - 16 -0.925004 2 H s 21 -0.925004 3 H s - 26 0.925004 4 H s 31 0.925004 5 H s - 15 0.354258 2 H s 20 0.354258 3 H s - 25 -0.354258 4 H s 30 -0.354258 5 H s - - Vector 18 Occ=0.000000D+00 E= 1.228229D+00 Symmetry=a1 - MO Center= 6.2D-16, 1.0D-15, -7.2D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.288089 1 C d 0 18 -0.273721 2 H py - 23 0.273721 3 H py 28 -0.273721 4 H py - 33 0.273721 5 H py 3 0.265715 1 C s - 19 0.249572 2 H pz 24 0.249572 3 H pz - 29 -0.249572 4 H pz 34 -0.249572 5 H pz - - Vector 19 Occ=0.000000D+00 E= 1.558098D+00 Symmetry=a1 - MO Center= -4.7D-15, 1.7D-14, 8.7D-16, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.217536 1 C s 2 -0.514597 1 C s - 17 -0.408382 2 H px 22 0.408382 3 H px - 27 0.408382 4 H px 32 -0.408382 5 H px - 14 -0.300281 1 C d 2 16 -0.187731 2 H s - 21 -0.187731 3 H s 26 -0.187731 4 H s - - Vector 20 Occ=0.000000D+00 E= 1.631824D+00 Symmetry=b2 - MO Center= -7.8D-15, -1.7D-14, 4.1D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.713477 1 C py 17 0.366253 2 H px - 22 0.366253 3 H px 27 -0.366253 4 H px - 32 -0.366253 5 H px 13 -0.297875 1 C d 1 - 19 -0.214435 2 H pz 24 0.214435 3 H pz - 29 0.214435 4 H pz 34 -0.214435 5 H pz - - Vector 21 Occ=0.000000D+00 E= 1.648916D+00 Symmetry=b1 - MO Center= 8.1D-15, 3.2D-16, 2.1D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.711991 1 C pz 17 0.372462 2 H px - 22 -0.372462 3 H px 27 0.372462 4 H px - 32 -0.372462 5 H px 10 0.289530 1 C d -2 - 18 -0.224698 2 H py 23 0.224698 3 H py - 28 0.224698 4 H py 33 -0.224698 5 H py - - Vector 22 Occ=0.000000D+00 E= 1.893293D+00 Symmetry=b3 - MO Center= 7.5D-16, 1.6D-14, -8.2D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.380958 2 H pz 24 -0.380958 3 H pz - 29 0.380958 4 H pz 34 -0.380958 5 H pz - 18 -0.300050 2 H py 23 -0.300050 3 H py - 28 0.300050 4 H py 33 0.300050 5 H py - 17 0.175722 2 H px 22 0.175722 3 H px - - Vector 23 Occ=0.000000D+00 E= 1.969856D+00 Symmetry=b3 - MO Center= 3.8D-15, 1.2D-14, -3.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.431460 2 H px 22 0.431460 3 H px - 27 0.431460 4 H px 32 0.431460 5 H px - 7 -0.378784 1 C px 11 -0.238038 1 C d -1 - 18 0.235556 2 H py 23 0.235556 3 H py - 28 -0.235556 4 H py 33 -0.235556 5 H py - - Vector 24 Occ=0.000000D+00 E= 2.024574D+00 Symmetry=b1 - MO Center= 1.2D-14, -2.8D-14, 1.7D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.336780 1 C pz 19 -0.453295 2 H pz - 24 -0.453295 3 H pz 29 -0.453295 4 H pz - 34 -0.453295 5 H pz 15 -0.316490 2 H s - 20 -0.316490 3 H s 25 0.316490 4 H s - 30 0.316490 5 H s 18 0.302861 2 H py - - Vector 25 Occ=0.000000D+00 E= 2.084435D+00 Symmetry=b2 - MO Center= -1.0D-14, 4.7D-16, 6.2D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.152496 1 C py 18 -0.470975 2 H py - 23 -0.470975 3 H py 28 -0.470975 4 H py - 33 -0.470975 5 H py 19 0.279894 2 H pz - 24 -0.279894 3 H pz 29 -0.279894 4 H pz - 34 0.279894 5 H pz 15 -0.265578 2 H s - - Vector 26 Occ=0.000000D+00 E= 2.221759D+00 Symmetry=b3 - MO Center= 8.0D-16, 4.4D-15, -3.7D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.506840 1 C px 4 0.384089 1 C px - 16 -0.385574 2 H s 21 0.385574 3 H s - 26 0.385574 4 H s 31 -0.385574 5 H s - 18 0.365918 2 H py 23 0.365918 3 H py - 28 -0.365918 4 H py 33 -0.365918 5 H py - - Vector 27 Occ=0.000000D+00 E= 2.321442D+00 Symmetry=b1 - MO Center= 2.2D-15, -5.3D-15, -6.9D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.626802 1 C pz 10 -0.543712 1 C d -2 - 9 0.454501 1 C pz 17 0.404958 2 H px - 22 -0.404958 3 H px 27 0.404958 4 H px - 32 -0.404958 5 H px 18 0.302784 2 H py - 23 -0.302784 3 H py 28 -0.302784 4 H py - - Vector 28 Occ=0.000000D+00 E= 2.348266D+00 Symmetry=b2 - MO Center= -1.9D-15, -1.6D-15, -2.8D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.595941 1 C py 8 0.568646 1 C py - 13 0.514983 1 C d 1 17 0.411423 2 H px - 22 0.411423 3 H px 27 -0.411423 4 H px - 32 -0.411423 5 H px 19 0.332185 2 H pz - 24 -0.332185 3 H pz 29 -0.332185 4 H pz - - Vector 29 Occ=0.000000D+00 E= 2.359320D+00 Symmetry=a1 - MO Center= -4.8D-16, -5.9D-16, 4.5D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.885361 1 C s 14 0.509780 1 C d 2 - 19 0.347228 2 H pz 24 0.347228 3 H pz - 29 -0.347228 4 H pz 34 -0.347228 5 H pz - 18 0.330887 2 H py 23 -0.330887 3 H py - 28 0.330887 4 H py 33 -0.330887 5 H py - - Vector 30 Occ=0.000000D+00 E= 2.818512D+00 Symmetry=a1 - MO Center= -3.9D-16, -2.8D-16, -1.1D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.918083 1 C d 0 14 0.628368 1 C d 2 - 19 -0.318393 2 H pz 24 -0.318393 3 H pz - 29 0.318393 4 H pz 34 0.318393 5 H pz - 18 0.274048 2 H py 23 -0.274048 3 H py - 28 0.274048 4 H py 33 -0.274048 5 H py - - Vector 31 Occ=0.000000D+00 E= 2.969424D+00 Symmetry=b1 - MO Center= 2.0D-14, -3.6D-15, -6.9D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.054989 1 C d -2 6 0.951805 1 C pz - 9 0.807748 1 C pz 15 -0.506619 2 H s - 20 -0.506619 3 H s 25 0.506619 4 H s - 30 0.506619 5 H s 18 0.442710 2 H py - 23 -0.442710 3 H py 28 -0.442710 4 H py - - Vector 32 Occ=0.000000D+00 E= 2.995119D+00 Symmetry=b2 - MO Center= -2.2D-14, -3.3D-14, -1.5D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.083027 1 C d 1 5 -0.910231 1 C py - 8 -0.720675 1 C py 15 0.491412 2 H s - 20 -0.491412 3 H s 25 0.491412 4 H s - 30 -0.491412 5 H s 19 -0.461451 2 H pz - 24 0.461451 3 H pz 29 0.461451 4 H pz - - Vector 33 Occ=0.000000D+00 E= 3.041698D+00 Symmetry=a1 - MO Center= -1.5D-15, 3.4D-14, 6.5D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.349196 1 C s 2 1.154504 1 C s - 14 -0.789904 1 C d 2 12 0.624994 1 C d 0 - 15 -0.539681 2 H s 20 -0.539681 3 H s - 25 -0.539681 4 H s 30 -0.539681 5 H s - 18 0.391507 2 H py 23 -0.391507 3 H py - - Vector 34 Occ=0.000000D+00 E= 3.559248D+00 Symmetry=b3 - MO Center= 2.8D-16, 1.2D-15, 2.4D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.638202 1 C d -1 15 -0.588846 2 H s - 20 0.588846 3 H s 25 0.588846 4 H s - 30 -0.588846 5 H s 4 0.561376 1 C px - 19 0.448023 2 H pz 24 -0.448023 3 H pz - 29 0.448023 4 H pz 34 -0.448023 5 H pz - - ------------------------------------------------------------- -EAF file 0: "./tddftvem_ch4_opt.aoints.0" size=524288 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 1 5 0 0 0 - data(b): 5.24e+05 2.62e+06 0.00e+00 0.00e+00 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 16.972770838321 0.000000000000 0.000000000000 - 0.000000000000 11.157178256712 0.000000000000 - 0.000000000000 0.000000000000 10.390269234360 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.670073 -4.969826 -4.969826 2.269579 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -5.883983 -6.962000 -6.962000 8.040018 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -5.614442 -7.207707 -7.207707 8.800972 - - - Parallel integral file used 5 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - General Information - ------------------- - No. of orbitals : 68 - Alpha orbitals : 34 - Beta orbitals : 34 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 34 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-08 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.00 - - TDDFT Information - ----------------- - Calculation type : CIS - Wavefunction type : Restricted singlets - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.75325608 1.41774625 1.48332164 1.200 - 3 -0.75325608 -1.41774625 1.48332164 1.200 - 4 -0.75325608 1.41774625 -1.48332164 1.200 - 5 0.75325608 -1.41774625 -1.48332164 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 80, 0 ) 0 - 2 ( 58, 0 ) 0 - 3 ( 58, 0 ) 0 - 4 ( 58, 0 ) 0 - 5 ( 58, 0 ) 0 - number of -cosmo- surface points = 312 - molecular surface = 52.038 angstrom**2 - molecular volume = 25.977 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.786 - SMD-CDS SASA (angstrom**2) = 72.714 - - - Memory Information - ------------------ - Available GA space size is 104855508 doubles - Available MA space size is 52424260 doubles - Length of a trial vector is 145 - Estimated peak GA usage is 1839861 doubles - Estimated peak MA usage is 600 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 5 6 b3 -0.424 0.182 16.490 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.75E-01 0.10+100 0.1 - 2 2 0 0.19E-01 0.96E-02 0.1 - 3 3 0 0.68E-02 0.40E-03 0.1 - 4 4 0 0.11E-02 0.36E-04 0.1 - 5 5 0 0.24E-03 0.70E-06 0.1 - 6 6 1 0.43E-04 0.13E-07 0.1 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state a1 -40.103495800490 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3 0.347661946 a.u. 9.4604 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.64342 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -2.00544 ZZ 0.00000 - Dipole Oscillator Strength 0.0959514397 - Electric Quadrupole 0.0000009000 - Magnetic Dipole 0.0000000026 - Total Oscillator Strength 0.0959523423 - - Occ. 3 b1 --- Virt. 9 b2 -0.08174 - Occ. 4 b2 --- Virt. 8 b1 -0.09261 - Occ. 5 b3 --- Virt. 6 a1 -0.98673 - Occ. 5 b3 --- Virt. 13 a1 0.06824 - Occ. 5 b3 --- Virt. 15 a1 0.07163 - - Target root = 1 - Target symmetry = none - Ground state energy = -40.103495800490 - Excitation energy = 0.347661946016 - Excited state energy = -39.755833854474 - - stored tddft:energy -39.75583385447408 - fn_civecs: ./tddftvem_ch4_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_ch4_opt.civecs_single - Line search: - step= 1.00 grad=-4.9D-03 hess= 6.5D-03 energy= -39.755834 mode=bracket - new step= 0.38 predicted energy= -39.758331 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - -------- - 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 c 6.0000 0.00000000 0.00000000 0.00000000 - 2 h 1.0000 0.43423050 0.73659201 0.78332531 - 3 h 1.0000 -0.43423050 -0.73659201 0.78332531 - 4 h 1.0000 -0.43423050 0.73659201 -0.78332531 - 5 h 1.0000 0.43423050 -0.73659201 -0.78332531 - - Atomic Mass - ----------- - - c 12.000000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 12.6539311147 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D2 - Group number 11 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.15962 - 2 Stretch 1 3 1.15962 - 3 Stretch 1 4 1.15962 - 4 Stretch 1 5 1.15962 - 5 Bend 2 1 3 95.01390 - 6 Bend 2 1 4 101.13032 - 7 Bend 2 1 5 136.01827 - 8 Bend 3 1 4 136.01827 - 9 Bend 3 1 5 101.13032 - 10 Bend 4 1 5 95.01390 - - - NWChem DFT Module - ----------------- - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - c def2-svp 6 14 3s2p1d - h def2-svp 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - a1 10 - b1 8 - b2 8 - b3 8 - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 20.49 - screen = (eps-1)/(eps ) = 0.95120 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.82057667 1.39195707 1.48027020 1.200 - 3 -0.82057667 -1.39195707 1.48027020 1.200 - 4 -0.82057667 1.39195707 -1.48027020 1.200 - 5 0.82057667 -1.39195707 -1.48027020 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 80, 0 ) 0 - 2 ( 58, 0 ) 0 - 3 ( 58, 0 ) 0 - 4 ( 58, 0 ) 0 - 5 ( 58, 0 ) 0 - number of -cosmo- surface points = 312 - molecular surface = 52.740 angstrom**2 - molecular volume = 26.374 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 6.000 1.850 - 2 1.000 1.200 - 3 1.000 1.200 - 4 1.000 1.200 - 5 1.000 1.200 - ...... end of -cosmo- initialization ...... - - - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.779 - SMD-CDS SASA (angstrom**2) = 72.833 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 5 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 34 - number of shells: 18 - Convergence on energy requested: 1.00D-08 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.000 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 18 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-09 - - - Loading old vectors from job with title : - - - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 b1 3 b2 4 b3 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 b2 5 b3 - 6 a1 7 b3 8 b1 9 b2 10 b3 - 11 b2 12 b1 13 a1 14 b3 15 a1 - - Time after variat. SCF: 29.3 - Time prior to 1st pass: 29.3 - - Integral file = ./tddftvem_ch4_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.471D+04 #integrals = 1.809D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.01 26013286 - Stack Space remaining (MW): 26.21 26214060 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -40.1142969909 -5.28D+01 8.06D-04 1.05D-03 29.5 - d= 0,ls=0.0,diis 2 -40.1145112600 -2.14D-04 2.75D-04 7.15D-05 29.6 - d= 0,ls=0.0,diis 3 -40.1145330796 -2.18D-05 7.05D-05 5.84D-06 29.7 - d= 0,ls=0.0,diis 4 -40.1145343371 -1.26D-06 2.78D-05 4.16D-07 29.8 - d= 0,ls=0.0,diis 5 -40.1145344585 -1.21D-07 4.18D-06 4.04D-09 29.9 - d= 0,ls=0.0,diis 6 -40.1145344596 -1.14D-09 4.15D-07 4.04D-11 30.0 - - - Total DFT energy = -40.114534459607 - One electron energy = -78.148891123459 - Coulomb energy = 31.806235526208 - Exchange-Corr. energy = -6.460364590831 - Nuclear repulsion energy = 12.653931114688 - - COSMO energy = 0.034554613787 - - Numeric. integr. density = 0.000000000000 - - Total iterative time = 0.6s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -40.113456707859 - total free energy in solvent = -40.115775159530 - polarization energy contribution = -0.002318451671 ( -1.45 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -40.114534459607 - G(SMD-CDS) energy contribution = 0.001240699923 ( 0.78 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - a1 2.0 2.0 - b1 1.0 1.0 - b2 1.0 1.0 - b3 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.124840D+01 Symmetry=a1 - MO Center= -3.9D-18, 3.9D-18, 8.2D-18, r^2= 2.7D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.990780 1 C s 2 0.036110 1 C s - - Vector 2 Occ=2.000000D+00 E=-9.110513D-01 Symmetry=a1 - MO Center= 1.4D-16, 2.0D-15, -6.4D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.473627 1 C s 1 -0.242054 1 C s - 3 0.211179 1 C s 15 0.169638 2 H s - 20 0.169638 3 H s 25 0.169638 4 H s - 30 0.169638 5 H s - - Vector 3 Occ=2.000000D+00 E=-5.766827D-01 Symmetry=b1 - MO Center= 2.4D-18, -1.3D-17, 6.0D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.412842 1 C pz 15 0.224590 2 H s - 20 0.224590 3 H s 25 -0.224590 4 H s - 30 -0.224590 5 H s 9 0.182371 1 C pz - 16 0.082199 2 H s 21 0.082199 3 H s - 26 -0.082199 4 H s 31 -0.082199 5 H s - - Vector 4 Occ=2.000000D+00 E=-5.553511D-01 Symmetry=b2 - MO Center= 3.9D-16, -1.8D-15, -4.9D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.416275 1 C py 15 0.222134 2 H s - 20 -0.222134 3 H s 25 0.222134 4 H s - 30 -0.222134 5 H s 8 0.198682 1 C py - 16 0.088147 2 H s 21 -0.088147 3 H s - 26 0.088147 4 H s 31 -0.088147 5 H s - - Vector 5 Occ=2.000000D+00 E=-4.370891D-01 Symmetry=b3 - MO Center= -3.4D-16, 2.4D-16, 3.5D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.425365 1 C px 7 0.290579 1 C px - 15 0.214733 2 H s 20 -0.214733 3 H s - 25 -0.214733 4 H s 30 0.214733 5 H s - 16 0.135677 2 H s 21 -0.135677 3 H s - 26 -0.135677 4 H s 31 0.135677 5 H s - - Vector 6 Occ=0.000000D+00 E= 1.810173D-01 Symmetry=a1 - MO Center= -2.4D-16, 3.2D-17, 6.1D-16, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.717604 1 C s 16 -1.005758 2 H s - 21 -1.005758 3 H s 26 -1.005758 4 H s - 31 -1.005758 5 H s 2 0.156613 1 C s - 1 -0.138636 1 C s - - Vector 7 Occ=0.000000D+00 E= 2.200612D-01 Symmetry=b3 - MO Center= 1.9D-15, 1.4D-13, -2.6D-13, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.945823 1 C px 16 -0.907211 2 H s - 21 0.907211 3 H s 26 0.907211 4 H s - 31 -0.907211 5 H s 4 0.280954 1 C px - 15 -0.140978 2 H s 20 0.140978 3 H s - 25 0.140978 4 H s 30 -0.140978 5 H s - - Vector 8 Occ=0.000000D+00 E= 2.626254D-01 Symmetry=b1 - MO Center= 1.6D-12, -1.2D-13, -1.2D-15, r^2= 5.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.483853 1 C pz 16 -1.234269 2 H s - 21 -1.234269 3 H s 26 1.234269 4 H s - 31 1.234269 5 H s 6 0.296639 1 C pz - - Vector 9 Occ=0.000000D+00 E= 2.664353D-01 Symmetry=b2 - MO Center= -1.6D-12, 8.8D-16, 2.6D-13, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.429159 1 C py 16 -1.245705 2 H s - 21 1.245705 3 H s 26 -1.245705 4 H s - 31 1.245705 5 H s 5 0.302531 1 C py - - Vector 10 Occ=0.000000D+00 E= 5.482413D-01 Symmetry=b3 - MO Center= 3.8D-15, -1.1D-14, -1.4D-14, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.724690 2 H s 21 -0.724690 3 H s - 26 -0.724690 4 H s 31 0.724690 5 H s - 15 -0.492350 2 H s 20 0.492350 3 H s - 25 0.492350 4 H s 30 -0.492350 5 H s - 7 0.465174 1 C px 4 -0.366067 1 C px - - Vector 11 Occ=0.000000D+00 E= 6.774484D-01 Symmetry=b2 - MO Center= 1.7D-15, 7.9D-17, -6.8D-15, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.600549 1 C py 15 -0.547767 2 H s - 20 0.547767 3 H s 25 -0.547767 4 H s - 30 0.547767 5 H s 5 -0.309657 1 C py - 16 -0.174089 2 H s 21 0.174089 3 H s - 26 -0.174089 4 H s 31 0.174089 5 H s - - Vector 12 Occ=0.000000D+00 E= 7.159932D-01 Symmetry=b1 - MO Center= -7.6D-16, -7.7D-17, -5.0D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.899075 1 C pz 15 -0.549046 2 H s - 20 -0.549046 3 H s 25 0.549046 4 H s - 30 0.549046 5 H s 6 -0.352881 1 C pz - 16 -0.326655 2 H s 21 -0.326655 3 H s - 26 0.326655 4 H s 31 0.326655 5 H s - - Vector 13 Occ=0.000000D+00 E= 8.005745D-01 Symmetry=a1 - MO Center= -5.1D-15, -3.4D-16, 3.5D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 5.272554 1 C s 2 -2.045794 1 C s - 16 -1.000032 2 H s 21 -1.000032 3 H s - 26 -1.000032 4 H s 31 -1.000032 5 H s - 1 0.255875 1 C s 15 -0.249812 2 H s - 20 -0.249812 3 H s 25 -0.249812 4 H s - - Vector 14 Occ=0.000000D+00 E= 8.348704D-01 Symmetry=a1 - MO Center= -1.5D-15, -1.2D-16, 2.0D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.694338 1 C s 15 -0.659271 2 H s - 20 -0.659271 3 H s 25 -0.659271 4 H s - 30 -0.659271 5 H s 2 0.647632 1 C s - 16 0.472689 2 H s 21 0.472689 3 H s - 26 0.472689 4 H s 31 0.472689 5 H s - - Vector 15 Occ=0.000000D+00 E= 8.407415D-01 Symmetry=b3 - MO Center= 8.8D-17, 5.3D-16, -5.5D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.258451 1 C px 4 -0.971839 1 C px - 16 -0.875877 2 H s 21 0.875877 3 H s - 26 0.875877 4 H s 31 -0.875877 5 H s - 15 0.316844 2 H s 20 -0.316844 3 H s - 25 -0.316844 4 H s 30 0.316844 5 H s - - Vector 16 Occ=0.000000D+00 E= 9.010644D-01 Symmetry=b2 - MO Center= 9.0D-13, -6.9D-16, 7.1D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.594289 1 C py 16 -0.960798 2 H s - 21 0.960798 3 H s 26 -0.960798 4 H s - 31 0.960798 5 H s 5 -0.950575 1 C py - 15 0.329604 2 H s 20 -0.329604 3 H s - 25 0.329604 4 H s 30 -0.329604 5 H s - - Vector 17 Occ=0.000000D+00 E= 9.030734D-01 Symmetry=b1 - MO Center= -9.0D-13, -2.3D-15, -2.0D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.529688 1 C pz 6 -0.923937 1 C pz - 16 -0.922585 2 H s 21 -0.922585 3 H s - 26 0.922585 4 H s 31 0.922585 5 H s - 15 0.349187 2 H s 20 0.349187 3 H s - 25 -0.349187 4 H s 30 -0.349187 5 H s - - Vector 18 Occ=0.000000D+00 E= 1.244776D+00 Symmetry=a1 - MO Center= 6.5D-17, -8.6D-17, -2.6D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.375597 1 C s 12 0.292461 1 C d 0 - 18 -0.276929 2 H py 23 0.276929 3 H py - 28 -0.276929 4 H py 33 0.276929 5 H py - 19 0.244974 2 H pz 24 0.244974 3 H pz - 29 -0.244974 4 H pz 34 -0.244974 5 H pz - - Vector 19 Occ=0.000000D+00 E= 1.531597D+00 Symmetry=a1 - MO Center= -1.5D-15, -1.1D-15, -1.4D-14, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.248820 1 C s 2 -0.513822 1 C s - 17 -0.395728 2 H px 22 0.395728 3 H px - 27 0.395728 4 H px 32 -0.395728 5 H px - 14 -0.316454 1 C d 2 16 -0.196270 2 H s - 21 -0.196270 3 H s 26 -0.196270 4 H s - - Vector 20 Occ=0.000000D+00 E= 1.648889D+00 Symmetry=b2 - MO Center= 1.5D-14, 3.8D-16, -4.2D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.655753 1 C py 17 0.362331 2 H px - 22 0.362331 3 H px 27 -0.362331 4 H px - 32 -0.362331 5 H px 13 -0.279511 1 C d 1 - 19 -0.232593 2 H pz 24 0.232593 3 H pz - 29 0.232593 4 H pz 34 -0.232593 5 H pz - - Vector 21 Occ=0.000000D+00 E= 1.669212D+00 Symmetry=b1 - MO Center= -1.2D-14, -1.9D-15, 1.2D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.643631 1 C pz 17 0.372116 2 H px - 22 -0.372116 3 H px 27 0.372116 4 H px - 32 -0.372116 5 H px 10 0.263792 1 C d -2 - 18 -0.246567 2 H py 23 0.246567 3 H py - 28 0.246567 4 H py 33 -0.246567 5 H py - - Vector 22 Occ=0.000000D+00 E= 1.866431D+00 Symmetry=b3 - MO Center= 7.9D-16, 1.9D-14, -3.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.376176 2 H pz 24 -0.376176 3 H pz - 29 0.376176 4 H pz 34 -0.376176 5 H pz - 18 -0.306103 2 H py 23 -0.306103 3 H py - 28 0.306103 4 H py 33 0.306103 5 H py - 7 -0.168896 1 C px 17 0.163805 2 H px - - Vector 23 Occ=0.000000D+00 E= 1.971036D+00 Symmetry=b3 - MO Center= 2.7D-16, -2.6D-15, 6.5D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.429812 2 H px 22 -0.429812 3 H px - 27 -0.429812 4 H px 32 -0.429812 5 H px - 7 0.395596 1 C px 11 0.254571 1 C d -1 - 18 -0.226971 2 H py 23 -0.226971 3 H py - 28 0.226971 4 H py 33 0.226971 5 H py - - Vector 24 Occ=0.000000D+00 E= 2.012720D+00 Symmetry=b1 - MO Center= -3.2D-14, -1.4D-14, -3.7D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.302253 1 C pz 19 -0.457400 2 H pz - 24 -0.457400 3 H pz 29 -0.457400 4 H pz - 34 -0.457400 5 H pz 15 -0.313712 2 H s - 20 -0.313712 3 H s 25 0.313712 4 H s - 30 0.313712 5 H s 18 0.276554 2 H py - - Vector 25 Occ=0.000000D+00 E= 2.080402D+00 Symmetry=b2 - MO Center= 2.4D-14, 1.5D-15, 1.9D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.047633 1 C py 18 -0.472055 2 H py - 23 -0.472055 3 H py 28 -0.472055 4 H py - 33 -0.472055 5 H py 15 -0.247685 2 H s - 20 0.247685 3 H s 25 -0.247685 4 H s - 30 0.247685 5 H s 19 0.245569 2 H pz - - Vector 26 Occ=0.000000D+00 E= 2.242152D+00 Symmetry=b3 - MO Center= 2.8D-15, 5.1D-15, -7.9D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.543443 1 C px 4 0.394729 1 C px - 16 -0.380010 2 H s 21 0.380010 3 H s - 26 0.380010 4 H s 31 -0.380010 5 H s - 18 0.366306 2 H py 23 0.366306 3 H py - 28 -0.366306 4 H py 33 -0.366306 5 H py - - Vector 27 Occ=0.000000D+00 E= 2.301706D+00 Symmetry=b1 - MO Center= -4.4D-15, -4.2D-15, 5.9D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.609388 1 C pz 10 -0.529944 1 C d -2 - 9 0.507896 1 C pz 17 0.402793 2 H px - 22 -0.402793 3 H px 27 0.402793 4 H px - 32 -0.402793 5 H px 18 0.314141 2 H py - 23 -0.314141 3 H py 28 -0.314141 4 H py - - Vector 28 Occ=0.000000D+00 E= 2.339306D+00 Symmetry=b2 - MO Center= 8.4D-15, 6.6D-15, 6.4D-15, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.642941 1 C py 5 0.565894 1 C py - 13 0.485186 1 C d 1 17 0.408645 2 H px - 22 0.408645 3 H px 27 -0.408645 4 H px - 32 -0.408645 5 H px 19 0.348466 2 H pz - 24 -0.348466 3 H pz 29 -0.348466 4 H pz - - Vector 29 Occ=0.000000D+00 E= 2.395160D+00 Symmetry=a1 - MO Center= -2.5D-15, -5.5D-15, 1.7D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.860958 1 C s 14 0.525882 1 C d 2 - 19 0.357203 2 H pz 24 0.357203 3 H pz - 29 -0.357203 4 H pz 34 -0.357203 5 H pz - 18 0.333029 2 H py 23 -0.333029 3 H py - 28 0.333029 4 H py 33 -0.333029 5 H py - - Vector 30 Occ=0.000000D+00 E= 2.807859D+00 Symmetry=a1 - MO Center= -1.2D-17, 5.5D-16, 3.5D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.873337 1 C d 0 14 0.662777 1 C d 2 - 19 -0.332202 2 H pz 24 -0.332202 3 H pz - 29 0.332202 4 H pz 34 0.332202 5 H pz - 18 0.258700 2 H py 23 -0.258700 3 H py - 28 0.258700 4 H py 33 -0.258700 5 H py - - Vector 31 Occ=0.000000D+00 E= 2.984925D+00 Symmetry=b1 - MO Center= 1.4D-14, -3.6D-15, 1.0D-13, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.080977 1 C d -2 6 0.951299 1 C pz - 9 0.816112 1 C pz 15 -0.516171 2 H s - 20 -0.516171 3 H s 25 0.516171 4 H s - 30 0.516171 5 H s 18 0.434415 2 H py - 23 -0.434415 3 H py 28 -0.434415 4 H py - - Vector 32 Occ=0.000000D+00 E= 3.001319D+00 Symmetry=a1 - MO Center= 7.6D-16, 2.8D-14, -1.0D-13, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.308005 1 C s 2 1.115092 1 C s - 14 -0.707353 1 C d 2 12 0.667500 1 C d 0 - 15 -0.511074 2 H s 20 -0.511074 3 H s - 25 -0.511074 4 H s 30 -0.511074 5 H s - 17 0.409363 2 H px 22 -0.409363 3 H px - - Vector 33 Occ=0.000000D+00 E= 3.021670D+00 Symmetry=b2 - MO Center= -1.2D-14, -3.0D-14, -8.7D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.120644 1 C d 1 5 -0.895837 1 C py - 8 -0.696858 1 C py 15 0.496157 2 H s - 20 -0.496157 3 H s 25 0.496157 4 H s - 30 -0.496157 5 H s 19 -0.460091 2 H pz - 24 0.460091 3 H pz 29 0.460091 4 H pz - - Vector 34 Occ=0.000000D+00 E= 3.495197D+00 Symmetry=b3 - MO Center= -9.3D-16, 5.2D-16, 5.3D-15, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.589578 1 C d -1 4 0.594926 1 C px - 15 -0.568893 2 H s 20 0.568893 3 H s - 25 0.568893 4 H s 30 -0.568893 5 H s - 19 0.437491 2 H pz 24 -0.437491 3 H pz - 29 0.437491 4 H pz 34 -0.437491 5 H pz - - ------------------------------------------------------------- -EAF file 0: "./tddftvem_ch4_opt.aoints.0" size=524288 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 1 5 0 0 0 - data(b): 5.24e+05 2.62e+06 0.00e+00 0.00e+00 - time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 0.00e+00 0.00e+00 ------------------------------------------------------------- - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 16.644207154758 0.000000000000 0.000000000000 - 0.000000000000 11.547844060366 0.000000000000 - 0.000000000000 0.000000000000 10.525283068180 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.536674 -5.115029 -5.115029 2.693384 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -5.987906 -6.869042 -6.869042 7.750178 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -5.634402 -7.199601 -7.199601 8.764800 - - - Parallel integral file used 5 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - General Information - ------------------- - No. of orbitals : 68 - Alpha orbitals : 34 - Beta orbitals : 34 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 34 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-08 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.00 - - TDDFT Information - ----------------- - Calculation type : CIS - Wavefunction type : Restricted singlets - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.82057667 1.39195707 1.48027020 1.200 - 3 -0.82057667 -1.39195707 1.48027020 1.200 - 4 -0.82057667 1.39195707 -1.48027020 1.200 - 5 0.82057667 -1.39195707 -1.48027020 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 80, 0 ) 0 - 2 ( 58, 0 ) 0 - 3 ( 58, 0 ) 0 - 4 ( 58, 0 ) 0 - 5 ( 58, 0 ) 0 - number of -cosmo- surface points = 312 - molecular surface = 52.740 angstrom**2 - molecular volume = 26.374 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.779 - SMD-CDS SASA (angstrom**2) = 72.833 - - - Memory Information - ------------------ - Available GA space size is 104855508 doubles - Available MA space size is 52424260 doubles - Length of a trial vector is 145 - Estimated peak GA usage is 1839861 doubles - Estimated peak MA usage is 600 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 5 6 b3 -0.437 0.181 16.820 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.74E-01 0.10+100 0.1 - 2 2 0 0.19E-01 0.97E-02 0.1 - 3 3 0 0.78E-02 0.48E-03 0.1 - 4 4 0 0.13E-02 0.44E-04 0.1 - 5 5 0 0.28E-03 0.92E-06 0.1 - 6 6 1 0.86E-04 0.24E-07 0.1 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state a1 -40.114534459607 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3 0.359709353 a.u. 9.7882 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.70167 Y -0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -1.96899 ZZ 0.00000 - Dipole Oscillator Strength 0.1180661010 - Electric Quadrupole 0.0000009609 - Magnetic Dipole 0.0000000042 - Total Oscillator Strength 0.1180670661 - - Occ. 3 b1 --- Virt. 9 b2 -0.08488 - Occ. 4 b2 --- Virt. 8 b1 -0.10104 - Occ. 5 b3 --- Virt. 6 a1 -0.98557 - Occ. 5 b3 --- Virt. 13 a1 0.07988 - Occ. 5 b3 --- Virt. 14 a1 -0.05771 - - Target root = 1 - Target symmetry = none - Ground state energy = -40.114534459607 - Excitation energy = 0.359709352993 - Excited state energy = -39.754825106615 - - stored tddft:energy -39.754825106614746 - fn_civecs: ./tddftvem_ch4_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_ch4_opt.civecs_single - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_ch4_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:acetone - - solvent parameters - solvname_short: acetone - solvname_long: acetone - dielec: 20.4930 - dielecinf: 1.8463 - nonaqueous SMD model solvent descriptors - dielec: 20.4930 - sola: 0.0400 - solb: 0.4900 - solc: 0.0000 - solg: 33.7700 - solh: 0.0000 - soln: 1.3588 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 0.00000000 1.850 - 2 0.82057667 1.39195707 1.48027020 1.200 - 3 -0.82057667 -1.39195707 1.48027020 1.200 - 4 -0.82057667 1.39195707 -1.48027020 1.200 - 5 0.82057667 -1.39195707 -1.48027020 1.200 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 80, 0 ) 0 - 2 ( 58, 0 ) 0 - 3 ( 58, 0 ) 0 - 4 ( 58, 0 ) 0 - 5 ( 58, 0 ) 0 - number of -cosmo- surface points = 312 - molecular surface = 52.740 angstrom**2 - molecular volume = 26.374 angstrom**3 - nat: 5 - ixmem: 1509 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 0.779 - SMD-CDS SASA (angstrom**2) = 72.833 - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 30.8s wall: 30.8s - - nroot: 1 -TDDFT Energy Check( 1) = 0.35970935299265 - - -Iterative solution of linear equations - No. of variables 145 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-04 - Start time 31.2 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 8.79D-02 31.3 - 2 2 9.95D-03 31.4 - 3 3 1.48D-03 31.5 - 4 4 2.33D-04 31.6 - 5 5 2.96D-05 31.7 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 -0.000000 - 1 0 1 0 0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -7.973543 - 2 1 1 0 -0.000000 - 2 1 0 1 0.000000 - 2 0 2 0 -9.623972 - 2 0 1 1 0.000000 - 2 0 0 2 -9.906477 - - - No. of electrons (tr(P*S)): 0.1000000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #* - (1) GS equilibrium total free energy = -40.1157751595 - (2) GS polarization free energy = -0.0023184517 ( -0.0631 eV) - (3) GSRF ES total free energy = -39.7560658065 - (4) GSRF ES polarization free energy = 0.0038352356 ( 0.1044 eV) - (5) GSRF excitation energy (3) - (1) = 0.3597093530 ( 9.7882 eV) - (6) VEM ES total free energy = -39.7520372181 - (7) VEM ES polarization free energy = 0.0017159344 ( 0.0467 eV) - (8) fast polarization component of (7) = -0.0002710907 ( -0.0074 eV) - (9) 1/2 * delV * delQdyn term = -0.0021193012 ( -0.0577 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.3637379414 ( 9.8978 eV) - - Number of VEM iterations has reached maximum of 9 - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 c 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 - 2 h 0.820577 1.391957 1.480270 0.006857 -0.004194 -0.000624 - 3 h -0.820577 -1.391957 1.480270 -0.006857 0.004194 -0.000624 - 4 h -0.820577 1.391957 -1.480270 -0.006857 -0.004194 0.000624 - 5 h 0.820577 -1.391957 -1.480270 0.006857 0.004194 0.000624 - - TDDFT Gradient time cpu: 1.3s wall: 1.3s - no constraints, skipping 0. - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -39.75482511 2.6D-03 0.00712 0.00371 0.02288 0.04158 32.1 - - - - - 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 1.15962 -0.00052 - 2 Stretch 1 3 1.15962 -0.00052 - 3 Stretch 1 4 1.15962 -0.00052 - 4 Stretch 1 5 1.15962 -0.00052 - 5 Bend 2 1 3 95.01390 0.00090 - 6 Bend 2 1 4 101.13032 0.00412 - 7 Bend 2 1 5 136.01827 -0.00712 - 8 Bend 3 1 4 136.01827 -0.00712 - 9 Bend 3 1 5 101.13032 0.00412 - 10 Bend 4 1 5 95.01390 0.00090 - - - --------------------------------------------------------------- - Failed to converge in maximum number of steps or available time - --------------------------------------------------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -39.75482511 2.6D-03 0.00712 0.00371 0.02288 0.04158 32.1 - - - - - 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 1.15962 -0.00052 - 2 Stretch 1 3 1.15962 -0.00052 - 3 Stretch 1 4 1.15962 -0.00052 - 4 Stretch 1 5 1.15962 -0.00052 - 5 Bend 2 1 3 95.01390 0.00090 - 6 Bend 2 1 4 101.13032 0.00412 - 7 Bend 2 1 5 136.01827 -0.00712 - 8 Bend 3 1 4 136.01827 -0.00712 - 9 Bend 3 1 5 101.13032 0.00412 - 10 Bend 4 1 5 95.01390 0.00090 - - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.00000000 0.00000000 0.00000000 - 2 h 1.0000 0.43423050 0.73659201 0.78332531 - 3 h 1.0000 -0.43423050 -0.73659201 0.78332531 - 4 h 1.0000 -0.43423050 0.73659201 -0.78332531 - 5 h 1.0000 0.43423050 -0.73659201 -0.78332531 - - Atomic Mass - ----------- - - c 12.000000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 12.6539311147 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name D2 - Group number 11 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.15962 - 2 Stretch 1 3 1.15962 - 3 Stretch 1 4 1.15962 - 4 Stretch 1 5 1.15962 - 5 Bend 2 1 3 95.01390 - 6 Bend 2 1 4 101.13032 - 7 Bend 2 1 5 136.01827 - 8 Bend 3 1 4 136.01827 - 9 Bend 3 1 5 101.13032 - 10 Bend 4 1 5 95.01390 - - - 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 1.15962 -0.01759 - 2 Stretch 1 3 1.15962 -0.01759 - 3 Stretch 1 4 1.15962 -0.01759 - 4 Stretch 1 5 1.15962 -0.01759 - 5 Bend 2 1 3 95.01390 -4.01628 - 6 Bend 2 1 4 101.13032 -7.28586 - 7 Bend 2 1 5 136.01827 14.20665 - 8 Bend 3 1 4 136.01827 14.20665 - 9 Bend 3 1 5 101.13032 -7.28586 - 10 Bend 4 1 5 95.01390 -4.01628 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | angstroms - ------------------------------------------------------------------------------ - 2 h | 1 c | 2.19137 | 1.15962 - 3 h | 1 c | 2.19137 | 1.15962 - 4 h | 1 c | 2.19137 | 1.15962 - 5 h | 1 c | 2.19137 | 1.15962 - ------------------------------------------------------------------------------ - number of included internuclear distances: 4 - ============================================================================== - - - - ============================================================================== - internuclear angles - ------------------------------------------------------------------------------ - center 1 | center 2 | center 3 | degrees - ------------------------------------------------------------------------------ - 2 h | 1 c | 3 h | 95.01 - 2 h | 1 c | 4 h | 101.13 - 2 h | 1 c | 5 h | 136.02 - 3 h | 1 c | 4 h | 136.02 - 3 h | 1 c | 5 h | 101.13 - 4 h | 1 c | 5 h | 95.01 - ------------------------------------------------------------------------------ - number of included internuclear angles: 6 - ============================================================================== - - - - !! warning: tddft optimize failed - - Task times cpu: 31.9s wall: 31.9s - - - NWChem Input Module - ------------------- - - - Summary of allocated global arrays ------------------------------------ - No active global arrays - - -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 25 72 - current total bytes 0 0 - maximum total bytes 1609688 26867768 - maximum total K-bytes 1610 26868 - maximum total M-bytes 2 27 - - - CITATION - -------- - Please cite the following reference when publishing - results obtained with NWChem: - - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, - V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, - J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, - J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, - C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, - K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, - J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, - V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, - B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, - S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, - A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, - D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, - J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, - A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, - R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, - D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, - V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, - A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, - D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, - A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, - and R. J. Harrison - "NWChem: Past, present, and future - J. Chem. Phys. 152, 184102 (2020) - doi:10.1063/5.0004997 - - AUTHORS - ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, - A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, - H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, - K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, - M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, - V. Konjkov, 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, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, - D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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: 32.1s wall: 32.1s diff --git a/QA/tests/tddftvem_n2_opt/tddftvem_n2_opt.nw b/QA/tests/tddftvem_n2_opt/tddftvem_n2_opt.nw deleted file mode 100644 index 0b7d44dce4..0000000000 --- a/QA/tests/tddftvem_n2_opt/tddftvem_n2_opt.nw +++ /dev/null @@ -1,40 +0,0 @@ -start - -echo - -title "VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST" - -charge 0 - -geometry -symmetry d2h -N 0.0 0.0 -0.6 -N 0.0 0.0 0.6 -end - -basis spherical -N library 6-31G** -end - -dft -xc b3lyp -end -driver -clear -end -cosmo - do_cosmo_vem 1 - solvent dmso -end -tddft - nroots 1 - algorithm 1 - notriplet - target 1 - civecs - grad - root 1 - solve_thresh 1d-05 - end -end -task tddft optimize diff --git a/QA/tests/tddftvem_n2_opt/tddftvem_n2_opt.out b/QA/tests/tddftvem_n2_opt/tddftvem_n2_opt.out deleted file mode 100644 index 6b68b69dd7..0000000000 --- a/QA/tests/tddftvem_n2_opt/tddftvem_n2_opt.out +++ /dev/null @@ -1,29144 +0,0 @@ - argument 1 = /data/edo/nwchem/nwchem-compilers-august-2024//QA/tests/tddftvem_n2_opt/tddftvem_n2_opt.nw - - - -============================== echo of input deck ============================== -start - -echo - -title "VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST" - -charge 0 - -geometry -symmetry d2h -N 0.0 0.0 -0.6 -N 0.0 0.0 0.6 -end - -basis spherical -N library 6-31G** -end - -dft -xc b3lyp -end -driver -clear -end -cosmo - do_cosmo_vem 1 - solvent dmso -end -tddft - nroots 1 - algorithm 1 - notriplet - target 1 - civecs - grad - root 1 - solve_thresh 1d-05 - end -end -task tddft optimize -================================================================================ - - - - - - - Northwest Computational Chemistry Package (NWChem) 7.2.3 - -------------------------------------------------------- - - - Environmental Molecular Sciences Laboratory - Pacific Northwest National Laboratory - Richland, WA 99352 - - Copyright (c) 1994-2022 - 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 = mica - program = /data/edo/nwchem/nwchem-compilers-august-2024//bin/LINUX64/nwchem - date = Fri Oct 18 13:45:55 2024 - - compiled = Fri_Oct_18_13:42:39_2024 - source = /data/edo/nwchem/nwchem-compilers-august-2024/ - nwchem branch = 7.2.3 - nwchem revision = 46732c334d - ga revision = 5.8.0 - use scalapack = T - input = /data/edo/nwchem/nwchem-compilers-august-2024//QA/tests/tddftvem_n2_opt/tddftvem_n2_opt.nw - prefix = tddftvem_n2_opt. - data base = ./tddftvem_n2_opt.db - status = startup - nproc = 2 - time left = -1s - - - - Memory information - ------------------ - - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes - verify = yes - hardfail = no - - - Directory information - --------------------- - - 0 permanent = . - 0 scratch = . - - - - - NWChem Input Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - ---------------------------------------- - - Scaling coordinates for geometry "geometry" by 1.889725989 - (inverse scale = 0.529177249) - - Turning off AUTOSYM since - SYMMETRY directive was detected! - - - ------ - auto-z - ------ - no constraints, skipping 0. - no constraints, skipping 0. - - - 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 -0.60000000 - 2 N 7.0000 0.00000000 0.00000000 0.60000000 - - Atomic Mass - ----------- - - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 21.6080710008 - - 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 1.20000 - - - XYZ format geometry - ------------------- - 2 - geometry - N 0.00000000 0.00000000 -0.60000000 - N 0.00000000 0.00000000 0.60000000 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | angstroms - ------------------------------------------------------------------------------ - 2 N | 1 N | 2.26767 | 1.20000 - ------------------------------------------------------------------------------ - number of included internuclear distances: 1 - ============================================================================== - - - - Basis "ao basis" -> "" (spherical) - ----- - N (Nitrogen) - ------------ - Exponent Coefficients - -------------- --------------------------------------------------------- - 1 S 4.17351100E+03 0.001835 - 1 S 6.27457900E+02 0.013995 - 1 S 1.42902100E+02 0.068587 - 1 S 4.02343300E+01 0.232241 - 1 S 1.28202100E+01 0.469070 - 1 S 4.39043700E+00 0.360455 - - 2 S 1.16263580E+01 -0.114961 - 2 S 2.71628000E+00 -0.169118 - 2 S 7.72218000E-01 1.145852 - - 3 P 1.16263580E+01 0.067580 - 3 P 2.71628000E+00 0.323907 - 3 P 7.72218000E-01 0.740895 - - 4 S 2.12031300E-01 1.000000 - - 5 P 2.12031300E-01 1.000000 - - 6 D 8.00000000E-01 1.000000 - - - - Summary of "ao basis" -> "" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - - Deleted DRIVER restart files - - tddft_input: filename not found; default name will be used - - - NWChem Geometry Optimization - ---------------------------- - - - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - no constraints, skipping 0. - 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) = 40 - 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 -0.60000000 - 2 N 7.0000 0.00000000 0.00000000 0.60000000 - - Atomic Mass - ----------- - - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 21.6080710008 - - 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 DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.13383559 1.890 - 2 0.00000000 0.00000000 1.13383559 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.117 angstrom**2 - molecular volume = 39.764 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.239 - SMD-CDS SASA (angstrom**2) = 62.486 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -108.58747649 - - Non-variational initial energy - ------------------------------ - - Total energy = -108.774452 - 1-e energy = -190.238911 - 2-e energy = 59.856389 - HOMO = -0.403363 - LUMO = -0.005047 - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - - !! scf_movecs_sym_adapt: 16 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 16 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 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 ag 15 b1u - 16 b2g 17 b3g - - Time after variat. SCF: 0.3 - Time prior to 1st pass: 0.3 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655959 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830998 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25904580 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO gas phase - d= 0,ls=0.0,diis 1 -109.4764290326 -1.31D+02 1.39D-02 2.12D-01 0.5 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4931301611 -1.67D-02 5.92D-03 5.53D-02 0.7 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -109.5000685451 -6.94D-03 6.06D-04 7.35D-04 0.9 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -109.5001649644 -9.64D-05 1.25D-05 1.25D-07 1.0 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 5 -109.5001649838 -1.95D-08 1.74D-06 6.79D-09 1.2 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4938194325 6.35D-03 1.16D-03 8.33D-05 1.4 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4938354994 -1.61D-05 5.71D-05 6.07D-06 1.6 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -109.4938361227 -6.23D-07 2.50D-05 4.93D-07 1.7 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -109.4938361805 -5.78D-08 3.78D-06 1.93D-08 1.9 - - - Total DFT energy = -109.493836180490 - One electron energy = -190.555359785111 - Coulomb energy = 73.055408027300 - Exchange-Corr. energy = -13.582707218248 - Nuclear repulsion energy = 21.608071000821 - - COSMO energy = -0.019248205252 - - Numeric. integr. density = 14.000000417914 - - Total iterative time = 1.6s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in gas = -109.500164983814 - internal energy in solvent = -109.500147548669 - delta internal energy = 0.000017435145 ( 0.01 kcal/mol) - total free energy in solvent = -109.500592118659 - polarization energy contribution = -0.000444569990 ( -0.28 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.493836180490 - G(SMD-CDS) energy contribution = 0.006755938169 ( 4.24 kcal/mol) - 1 M fixed-concentration free energy of solvation = 0.006328803324 ( 3.97 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446158D+01 Symmetry=ag - MO Center= 9.2D-20, 5.4D-20, 8.4D-11, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703712 1 N s 15 0.703712 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446101D+01 Symmetry=b1u - MO Center= 8.7D-22, 4.8D-22, -8.4D-11, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703662 1 N s 15 -0.703662 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.066081D+00 Symmetry=ag - MO Center= -9.8D-33, -7.4D-34, -7.0D-17, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341224 1 N s 16 0.341224 2 N s - 5 0.210225 1 N pz 6 0.210219 1 N s - 19 -0.210225 2 N pz 20 0.210219 2 N s - 1 -0.154284 1 N s 15 -0.154284 2 N s - 9 0.036667 1 N pz 23 -0.036667 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.761233D-01 Symmetry=b1u - MO Center= 1.3D-32, -1.6D-32, -2.1D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471693 1 N s 20 -0.471693 2 N s - 2 0.349511 1 N s 16 -0.349511 2 N s - 5 -0.186458 1 N pz 19 -0.186458 2 N pz - 1 -0.152041 1 N s 15 0.152041 2 N s - 9 -0.069417 1 N pz 23 -0.069417 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.324008D-01 Symmetry=b3u - MO Center= -4.6D-20, -1.3D-34, -1.7D-17, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.450539 1 N px 17 0.450539 2 N px - 7 0.250927 1 N px 21 0.250927 2 N px - 13 -0.036022 1 N d 1 27 0.036022 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.324008D-01 Symmetry=b2u - MO Center= 5.5D-34, -3.0D-20, -1.3D-17, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.450539 1 N py 18 0.450539 2 N py - 8 0.250927 1 N py 22 0.250927 2 N py - 11 0.036022 1 N d -1 25 -0.036022 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-4.214127D-01 Symmetry=ag - MO Center= 2.2D-33, 3.1D-34, 5.8D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462127 1 N pz 19 -0.462127 2 N pz - 6 -0.309610 1 N s 20 -0.309610 2 N s - 9 0.208596 1 N pz 23 -0.208596 2 N pz - 2 -0.102583 1 N s 16 -0.102583 2 N s - 1 0.058262 1 N s 15 0.058262 2 N s - - Vector 8 Occ=0.000000D+00 E=-6.275116D-02 Symmetry=b2g - MO Center= -6.1D-22, 5.2D-35, -2.5D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.508745 1 N px 17 -0.508745 2 N px - 7 0.499753 1 N px 21 -0.499753 2 N px - - Vector 9 Occ=0.000000D+00 E=-6.275116D-02 Symmetry=b3g - MO Center= -1.3D-33, -4.4D-22, 1.1D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.508745 1 N py 18 -0.508745 2 N py - 8 0.499753 1 N py 22 -0.499753 2 N py - - Vector 10 Occ=0.000000D+00 E= 3.558962D-01 Symmetry=b1u - MO Center= -1.4D-16, -4.3D-17, 7.9D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.737163 1 N s 20 -2.737163 2 N s - 9 2.033633 1 N pz 23 2.033633 2 N pz - 5 0.279153 1 N pz 19 0.279153 2 N pz - 2 0.245740 1 N s 16 -0.245740 2 N s - 1 -0.109461 1 N s 15 0.109461 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.243818D-01 Symmetry=b2u - MO Center= -1.7D-33, -2.4D-20, -2.7D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.657403 1 N py 18 0.657403 2 N py - 8 -0.631952 1 N py 22 -0.631952 2 N py - 11 0.075706 1 N d -1 25 -0.075706 2 N d -1 - - Vector 12 Occ=0.000000D+00 E= 6.243818D-01 Symmetry=b3u - MO Center= -4.0D-20, -1.1D-33, -6.0D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.657403 1 N px 17 0.657403 2 N px - 7 -0.631952 1 N px 21 -0.631952 2 N px - 13 -0.075706 1 N d 1 27 0.075706 2 N d 1 - - Vector 13 Occ=0.000000D+00 E= 6.265609D-01 Symmetry=ag - MO Center= -2.4D-20, -2.1D-20, -1.2D-13, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.907426 1 N pz 23 -0.907426 2 N pz - 5 -0.518413 1 N pz 19 0.518413 2 N pz - 6 -0.134734 1 N s 20 -0.134734 2 N s - 2 -0.133457 1 N s 16 -0.133457 2 N s - 12 -0.085275 1 N d 0 26 -0.085275 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 7.041371D-01 Symmetry=b1u - MO Center= 1.6D-31, 3.2D-32, -3.7D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.096088 1 N pz 23 1.096088 2 N pz - 6 0.809695 1 N s 20 -0.809695 2 N s - 5 -0.775125 1 N pz 19 -0.775125 2 N pz - 12 0.159618 1 N d 0 26 -0.159618 2 N d 0 - 2 0.113013 1 N s 16 -0.113013 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.210524D-01 Symmetry=ag - MO Center= 5.5D-21, -3.4D-20, 5.6D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.035888 1 N s 16 1.035888 2 N s - 6 -0.889397 1 N s 20 -0.889397 2 N s - 5 -0.168340 1 N pz 19 0.168340 2 N pz - 12 0.083311 1 N d 0 26 0.083311 2 N d 0 - 1 -0.053187 1 N s 15 -0.053187 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.397004D-01 Symmetry=b3g - MO Center= -1.7D-33, 4.3D-17, 1.2D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.153612 1 N py 22 -1.153612 2 N py - 4 -0.677072 1 N py 18 0.677072 2 N py - - Vector 17 Occ=0.000000D+00 E= 7.397004D-01 Symmetry=b2g - MO Center= 2.0D-16, -7.8D-33, -5.1D-18, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.153612 1 N px 21 -1.153612 2 N px - 3 -0.677072 1 N px 17 0.677072 2 N px - - Vector 18 Occ=0.000000D+00 E= 1.220307D+00 Symmetry=b1u - MO Center= 7.0D-32, -9.5D-33, -1.1D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.182709 1 N s 20 -5.182709 2 N s - 9 2.485812 1 N pz 23 2.485812 2 N pz - 2 -1.340881 1 N s 16 1.340881 2 N s - 12 0.106657 1 N d 0 26 -0.106657 2 N d 0 - 5 -0.105725 1 N pz 19 -0.105725 2 N pz - - Vector 19 Occ=0.000000D+00 E= 1.478939D+00 Symmetry=b3u - MO Center= 1.2D-20, -5.7D-34, -4.2D-18, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.603137 1 N d 1 27 -0.603137 2 N d 1 - 3 0.211387 1 N px 17 0.211387 2 N px - 7 -0.028349 1 N px 21 -0.028349 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.478939D+00 Symmetry=b2u - MO Center= 1.3D-34, 5.6D-20, -8.6D-17, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.603137 1 N d -1 25 -0.603137 2 N d -1 - 4 -0.211387 1 N py 18 -0.211387 2 N py - 8 0.028349 1 N py 22 0.028349 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.484244D+00 Symmetry=b1g - MO Center= 6.8D-32, 2.0D-32, 9.6D-15, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.665825 1 N d -2 24 0.665825 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.484246D+00 Symmetry=ag - MO Center= -1.2D-32, 3.4D-32, 9.6D-15, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.665825 1 N d 2 28 0.665825 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.887321D+00 Symmetry=au - MO Center= -4.9D-18, 6.4D-18, -9.6D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.757161 1 N d -2 24 -0.757161 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.887324D+00 Symmetry=b1u - MO Center= -6.6D-18, -2.1D-18, -9.6D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.757161 1 N d 2 28 -0.757161 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.350539D+00 Symmetry=ag - MO Center= 7.6D-31, -3.1D-30, -6.2D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.762122 1 N d 0 26 0.762122 2 N d 0 - 2 -0.623988 1 N s 16 -0.623988 2 N s - 9 0.473418 1 N pz 23 -0.473418 2 N pz - 5 -0.382845 1 N pz 19 0.382845 2 N pz - 6 0.267312 1 N s 20 0.267312 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.499570D+00 Symmetry=b3g - MO Center= 4.9D-18, 2.8D-18, 8.9D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.014556 1 N d -1 25 1.014556 2 N d -1 - 8 0.425958 1 N py 22 -0.425958 2 N py - 4 0.122551 1 N py 18 -0.122551 2 N py - - Vector 27 Occ=0.000000D+00 E= 2.499570D+00 Symmetry=b2g - MO Center= -5.0D-17, -6.4D-18, 3.3D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.014556 1 N d 1 27 1.014556 2 N d 1 - 7 -0.425958 1 N px 21 0.425958 2 N px - 3 -0.122551 1 N px 17 0.122551 2 N px - - Vector 28 Occ=0.000000D+00 E= 2.700237D+00 Symmetry=b1u - MO Center= -6.7D-32, 3.9D-33, 5.2D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.294161 1 N s 20 -3.294161 2 N s - 9 1.808281 1 N pz 23 1.808281 2 N pz - 12 1.202662 1 N d 0 26 -1.202662 2 N d 0 - 5 0.782941 1 N pz 19 0.782941 2 N pz - 2 0.143960 1 N s 16 -0.143960 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 36.004221744655 0.000000000000 0.000000000000 - 0.000000000000 36.004221744655 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.627780 -3.813890 -3.813890 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.627780 -3.813890 -3.813890 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.702197 -13.350180 -13.350180 17.998164 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.13383559 1.890 - 2 0.00000000 0.00000000 1.13383559 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.117 angstrom**2 - molecular volume = 39.764 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.239 - SMD-CDS SASA (angstrom**2) = 62.486 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b2g -0.421 -0.063 9.760 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.82E-02 0.2 - 3 5 0 0.20E-02 0.12E-03 0.2 - 4 7 0 0.37E-03 0.16E-05 0.2 - 5 9 1 0.38E-04 0.26E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.493836180490 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2g 0.292361103 a.u. 7.9556 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ 1.17722 - Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001844 - Magnetic Dipole 0.0000070753 - Total Oscillator Strength 0.0000072597 - - Occ. 3 ag --- Virt. 8 b2g -0.05761 X - Occ. 7 ag --- Virt. 8 b2g -0.99927 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.493836180490 - Excitation energy = 0.292361103139 - Excited state energy = -109.201475077351 - - stored tddft:energy -109.20147507735113 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_n2_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.13383559 1.890 - 2 0.00000000 0.00000000 1.13383559 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.117 angstrom**2 - molecular volume = 39.764 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.239 - SMD-CDS SASA (angstrom**2) = 62.486 - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 3.3s wall: 3.3s - - nroot: 1 -TDDFT Energy Check( 1) = 0.29236110315489 - - -Iterative solution of linear equations - No. of variables 147 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 4.0 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 1.95D-02 4.1 - 2 2 3.30D-03 4.3 - 3 3 8.29D-04 4.4 - 4 4 3.50D-05 4.6 - 5 5 4.08D-07 4.7 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 -0.000000 - 1 0 1 0 0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -8.438711 - 2 1 1 0 -0.000000 - 2 1 0 1 0.000000 - 2 0 2 0 -7.545814 - 2 0 1 1 0.000000 - 2 0 0 2 -7.564906 - - - No. of electrons (tr(P*S)): 0.1400000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #1 - (1) GS equilibrium total free energy = -109.5005921187 - (2) GS polarization free energy = -0.0004445700 ( -0.0121 eV) - (3) GSRF ES total free energy = -109.2082310155 - (4) GSRF ES polarization free energy = 0.0007305717 ( 0.0199 eV) - (5) GSRF excitation energy (3) - (1) = 0.2923611031 ( 7.9556 eV) - (6) cGSRF ES total free energy = -109.2088153718 - (7) cGSRF ES polarization free energy = 0.0001462154 ( 0.0040 eV) - (8) fast polarization component of (7) = -0.0002096327 ( -0.0057 eV) - (9) 1/2 * delV * delQdyn term = -0.0005843563 ( -0.0159 eV) - (10) cGSRF excitation energy (6) - (1) = 0.2917767469 ( 7.9397 eV) - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N 0.000000 0.000000 -1.133836 0.000000 0.000000 0.037936 - 2 N 0.000000 0.000000 1.133836 -0.000000 -0.000000 -0.037936 - - TDDFT Gradient time cpu: 2.3s wall: 2.3s - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.13383559 1.890 - 2 0.00000000 0.00000000 1.13383559 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.117 angstrom**2 - molecular volume = 39.764 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.239 - SMD-CDS SASA (angstrom**2) = 62.486 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b2u 12 b3u 13 ag 14 b1u 15 ag - 16 b3g 17 b2g - - Time after variat. SCF: 5.6 - Time prior to 1st pass: 5.6 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903892 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0 1 -109.4935347835 -1.31D+02 1.71D-17 5.8 - d= 0,ls=0.0 2 -109.4935347835 5.68D-14 1.01D-17 6.0 - - - Total DFT energy = -109.493534783534 - One electron energy = -190.571523445022 - Coulomb energy = 73.055837468543 - Exchange-Corr. energy = -13.582761619794 - Nuclear repulsion energy = 21.608071000821 - - COSMO energy = -0.003158188082 - - Numeric. integr. density = 14.000000417910 - - Total iterative time = 0.3s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446274D+01 Symmetry=ag - MO Center= 9.2D-20, 5.4D-20, 8.4D-11, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703712 1 N s 15 0.703712 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446218D+01 Symmetry=b1u - MO Center= 8.7D-22, 4.8D-22, -8.4D-11, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703662 1 N s 15 -0.703662 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.067870D+00 Symmetry=ag - MO Center= 3.4D-34, -2.2D-33, -3.8D-17, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341224 1 N s 16 0.341224 2 N s - 5 0.210225 1 N pz 6 0.210219 1 N s - 19 -0.210225 2 N pz 20 0.210219 2 N s - 1 -0.154284 1 N s 15 -0.154284 2 N s - 9 0.036667 1 N pz 23 -0.036667 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.764859D-01 Symmetry=b1u - MO Center= 1.2D-32, -1.6D-32, -2.2D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471693 1 N s 20 -0.471693 2 N s - 2 0.349511 1 N s 16 -0.349511 2 N s - 5 -0.186458 1 N pz 19 -0.186458 2 N pz - 1 -0.152041 1 N s 15 0.152041 2 N s - 9 -0.069417 1 N pz 23 -0.069417 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.344401D-01 Symmetry=b3u - MO Center= -4.6D-20, 3.2D-38, 7.4D-18, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.450539 1 N px 17 0.450539 2 N px - 7 0.250927 1 N px 21 0.250927 2 N px - 13 -0.036022 1 N d 1 27 0.036022 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.336443D-01 Symmetry=b2u - MO Center= 5.5D-34, -3.0D-20, 3.3D-17, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.450539 1 N py 18 0.450539 2 N py - 8 0.250927 1 N py 22 0.250927 2 N py - 11 0.036022 1 N d -1 25 -0.036022 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-4.215141D-01 Symmetry=ag - MO Center= 1.3D-37, 1.3D-34, 1.1D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462127 1 N pz 19 -0.462127 2 N pz - 6 -0.309610 1 N s 20 -0.309610 2 N s - 9 0.208596 1 N pz 23 -0.208596 2 N pz - 2 -0.102583 1 N s 16 -0.102583 2 N s - 1 0.058262 1 N s 15 0.058262 2 N s - - Vector 8 Occ=0.000000D+00 E=-6.422493D-02 Symmetry=b2g - MO Center= -6.1D-22, 5.2D-35, -5.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.508745 1 N px 17 -0.508745 2 N px - 7 0.499753 1 N px 21 -0.499753 2 N px - - Vector 9 Occ=0.000000D+00 E=-6.344142D-02 Symmetry=b3g - MO Center= -1.3D-33, -4.4D-22, 1.1D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.508745 1 N py 18 -0.508745 2 N py - 8 0.499753 1 N py 22 -0.499753 2 N py - - Vector 10 Occ=0.000000D+00 E= 3.573163D-01 Symmetry=b1u - MO Center= 1.6D-32, -2.8D-32, 1.2D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.737163 1 N s 20 -2.737163 2 N s - 9 2.033633 1 N pz 23 2.033633 2 N pz - 5 0.279153 1 N pz 19 0.279153 2 N pz - 2 0.245740 1 N s 16 -0.245740 2 N s - 1 -0.109461 1 N s 15 0.109461 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.215777D-01 Symmetry=b3u - MO Center= -4.0D-20, -8.3D-39, -5.3D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.657403 1 N px 17 0.657403 2 N px - 7 -0.631952 1 N px 21 -0.631952 2 N px - 13 -0.075706 1 N d 1 27 0.075706 2 N d 1 - - Vector 12 Occ=0.000000D+00 E= 6.233101D-01 Symmetry=b2u - MO Center= -4.0D-39, -2.4D-20, -2.3D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.657403 1 N py 18 0.657403 2 N py - 8 -0.631952 1 N py 22 -0.631952 2 N py - 11 0.075706 1 N d -1 25 -0.075706 2 N d -1 - - Vector 13 Occ=0.000000D+00 E= 6.271037D-01 Symmetry=ag - MO Center= 1.1D-35, 4.3D-34, -1.4D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.907426 1 N pz 23 -0.907426 2 N pz - 5 -0.518413 1 N pz 19 0.518413 2 N pz - 6 -0.134734 1 N s 20 -0.134734 2 N s - 2 -0.133457 1 N s 16 -0.133457 2 N s - 12 -0.085275 1 N d 0 26 -0.085275 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 7.045490D-01 Symmetry=b1u - MO Center= -3.1D-33, 5.5D-33, 5.4D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.096088 1 N pz 23 1.096088 2 N pz - 6 0.809695 1 N s 20 -0.809695 2 N s - 5 -0.775125 1 N pz 19 -0.775125 2 N pz - 12 0.159618 1 N d 0 26 -0.159618 2 N d 0 - 2 0.113013 1 N s 16 -0.113013 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.197695D-01 Symmetry=ag - MO Center= 5.5D-21, -3.4D-20, -6.1D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.035888 1 N s 16 1.035888 2 N s - 6 -0.889397 1 N s 20 -0.889397 2 N s - 5 -0.168340 1 N pz 19 0.168340 2 N pz - 12 0.083311 1 N d 0 26 0.083311 2 N d 0 - 1 -0.053187 1 N s 15 -0.053187 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.380018D-01 Symmetry=b2g - MO Center= -2.4D-22, -9.7D-37, 7.7D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.153612 1 N px 21 -1.153612 2 N px - 3 -0.677072 1 N px 17 0.677072 2 N px - - Vector 17 Occ=0.000000D+00 E= 7.395994D-01 Symmetry=b3g - MO Center= -6.7D-37, 3.6D-24, -2.3D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.153612 1 N py 22 -1.153612 2 N py - 4 -0.677072 1 N py 18 0.677072 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.219144D+00 Symmetry=b1u - MO Center= 9.3D-34, 6.8D-34, -7.6D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.182709 1 N s 20 -5.182709 2 N s - 9 2.485812 1 N pz 23 2.485812 2 N pz - 2 -1.340881 1 N s 16 1.340881 2 N s - 12 0.106657 1 N d 0 26 -0.106657 2 N d 0 - 5 -0.105725 1 N pz 19 -0.105725 2 N pz - - Vector 19 Occ=0.000000D+00 E= 1.477677D+00 Symmetry=b3u - MO Center= -1.2D-20, -5.7D-34, 3.1D-17, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.603137 1 N d 1 27 -0.603137 2 N d 1 - 3 0.211387 1 N px 17 0.211387 2 N px - 7 -0.028349 1 N px 21 -0.028349 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.478176D+00 Symmetry=b2u - MO Center= 1.3D-34, 3.4D-20, -3.0D-17, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.603137 1 N d -1 25 -0.603137 2 N d -1 - 4 -0.211387 1 N py 18 -0.211387 2 N py - 8 0.028349 1 N py 22 0.028349 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.482651D+00 Symmetry=ag - MO Center= -1.2D-32, 3.7D-32, 9.6D-15, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.665825 1 N d 2 28 0.665825 2 N d 2 - - Vector 22 Occ=0.000000D+00 E= 1.482651D+00 Symmetry=b1g - MO Center= 6.7D-32, 2.2D-32, 9.6D-15, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.665825 1 N d -2 24 0.665825 2 N d -2 - - Vector 23 Occ=0.000000D+00 E= 1.885915D+00 Symmetry=b1u - MO Center= -6.6D-18, -2.1D-18, -9.6D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.757161 1 N d 2 28 -0.757161 2 N d 2 - - Vector 24 Occ=0.000000D+00 E= 1.885915D+00 Symmetry=au - MO Center= -4.9D-18, 6.4D-18, -9.6D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.757161 1 N d -2 24 -0.757161 2 N d -2 - - Vector 25 Occ=0.000000D+00 E= 2.349675D+00 Symmetry=ag - MO Center= -6.5D-31, -6.4D-31, -5.2D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.762122 1 N d 0 26 0.762122 2 N d 0 - 2 -0.623988 1 N s 16 -0.623988 2 N s - 9 0.473418 1 N pz 23 -0.473418 2 N pz - 5 -0.382845 1 N pz 19 0.382845 2 N pz - 6 0.267312 1 N s 20 0.267312 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.498534D+00 Symmetry=b2g - MO Center= 6.6D-18, -6.4D-18, 3.0D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.014556 1 N d 1 27 1.014556 2 N d 1 - 7 -0.425958 1 N px 21 0.425958 2 N px - 3 -0.122551 1 N px 17 0.122551 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.499141D+00 Symmetry=b3g - MO Center= 4.9D-18, 2.1D-18, 3.1D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.014556 1 N d -1 25 1.014556 2 N d -1 - 8 0.425958 1 N py 22 -0.425958 2 N py - 4 0.122551 1 N py 18 -0.122551 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.700208D+00 Symmetry=b1u - MO Center= 8.4D-34, -2.9D-33, 5.3D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.294161 1 N s 20 -3.294161 2 N s - 9 1.808281 1 N pz 23 1.808281 2 N pz - 12 1.202662 1 N d 0 26 -1.202662 2 N d 0 - 5 0.782941 1 N pz 19 0.782941 2 N pz - 2 0.143960 1 N s 16 -0.143960 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 36.004221744655 0.000000000000 0.000000000000 - 0.000000000000 36.004221744655 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.627780 -3.813890 -3.813890 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.627780 -3.813890 -3.813890 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.702197 -13.350180 -13.350180 17.998164 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.13383559 1.890 - 2 0.00000000 0.00000000 1.13383559 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.117 angstrom**2 - molecular volume = 39.764 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.239 - SMD-CDS SASA (angstrom**2) = 62.486 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b2g -0.422 -0.064 9.722 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.82E-02 0.2 - 3 5 0 0.20E-02 0.11E-03 0.2 - 4 7 0 0.37E-03 0.15E-05 0.3 - 5 9 1 0.36E-04 0.25E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.493534783534 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2g 0.290991864 a.u. 7.9183 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 1.17702 - Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001818 - Magnetic Dipole 0.0000070467 - Total Oscillator Strength 0.0000072284 - - Occ. 3 ag --- Virt. 8 b2g -0.05746 X - Occ. 7 ag --- Virt. 8 b2g -0.99930 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.493534783534 - Excitation energy = 0.290991864445 - Excited state energy = -109.202542919090 - - stored tddft:energy -109.20254291908951 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_n2_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.13383559 1.890 - 2 0.00000000 0.00000000 1.13383559 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.117 angstrom**2 - molecular volume = 39.764 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.239 - SMD-CDS SASA (angstrom**2) = 62.486 - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 7.3s wall: 7.3s - - nroot: 1 -TDDFT Energy Check( 1) = 0.29099186446120 - - -Iterative solution of linear equations - No. of variables 147 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 8.1 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 1.95D-02 8.2 - 2 2 3.30D-03 8.4 - 3 3 8.29D-04 8.6 - 4 4 3.50D-05 8.7 - 5 5 4.08D-07 8.9 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 0.000000 - 1 0 1 0 -0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -8.438718 - 2 1 1 0 0.000000 - 2 1 0 1 -0.000000 - 2 0 2 0 -7.545799 - 2 0 1 1 -0.000000 - 2 0 0 2 -7.564365 - - - No. of electrons (tr(P*S)): 0.1400000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #2 - (1) GS equilibrium total free energy = -109.5005921187 - (2) GS polarization free energy = -0.0004445700 ( -0.0121 eV) - (3) GSRF ES total free energy = -109.2082310155 - (4) GSRF ES polarization free energy = 0.0007310079 ( 0.0199 eV) - (5) GSRF excitation energy (3) - (1) = 0.2923611031 ( 7.9556 eV) - (6) VEM ES total free energy = -109.2090155973 - (7) VEM ES polarization free energy = 0.0001463511 ( 0.0040 eV) - (8) fast polarization component of (7) = -0.0002097096 ( -0.0057 eV) - (9) 1/2 * delV * delQdyn term = -0.0005846569 ( -0.0159 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.2915765213 ( 7.9342 eV) - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N 0.000000 0.000000 -1.133836 0.000000 0.000000 0.039455 - 2 N 0.000000 0.000000 1.133836 -0.000000 -0.000000 -0.039455 - - TDDFT Gradient time cpu: 2.4s wall: 2.4s - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.13383559 1.890 - 2 0.00000000 0.00000000 1.13383559 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.117 angstrom**2 - molecular volume = 39.764 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.239 - SMD-CDS SASA (angstrom**2) = 62.486 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b3u 12 b2u 13 ag 14 b1u 15 ag - 16 b2g 17 b3g - - Time after variat. SCF: 9.8 - Time prior to 1st pass: 9.8 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903892 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0 1 -109.4935346716 -1.31D+02 2.04D-17 10.0 - d= 0,ls=0.0 2 -109.4935346716 2.84D-14 2.20D-18 10.1 - - - Total DFT energy = -109.493534671628 - One electron energy = -190.571530170990 - Coulomb energy = 73.055837468543 - Exchange-Corr. energy = -13.582761619778 - Nuclear repulsion energy = 21.608071000821 - - COSMO energy = -0.003151350224 - - Numeric. integr. density = 14.000000417886 - - Total iterative time = 0.3s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446274D+01 Symmetry=ag - MO Center= 9.2D-20, 5.4D-20, 8.4D-11, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703712 1 N s 15 0.703712 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446218D+01 Symmetry=b1u - MO Center= 8.7D-22, 4.8D-22, -8.4D-11, r^2= 3.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703662 1 N s 15 -0.703662 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.067871D+00 Symmetry=ag - MO Center= 3.7D-34, -2.4D-33, -3.8D-17, r^2= 5.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341224 1 N s 16 0.341224 2 N s - 5 0.210225 1 N pz 6 0.210219 1 N s - 19 -0.210225 2 N pz 20 0.210219 2 N s - 1 -0.154284 1 N s 15 -0.154284 2 N s - 9 0.036667 1 N pz 23 -0.036667 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.764861D-01 Symmetry=b1u - MO Center= 1.2D-32, -1.6D-32, -2.2D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471693 1 N s 20 -0.471693 2 N s - 2 0.349511 1 N s 16 -0.349511 2 N s - 5 -0.186458 1 N pz 19 -0.186458 2 N pz - 1 -0.152041 1 N s 15 0.152041 2 N s - 9 -0.069417 1 N pz 23 -0.069417 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.344407D-01 Symmetry=b3u - MO Center= -4.6D-20, 3.2D-38, 7.4D-18, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.450539 1 N px 17 0.450539 2 N px - 7 0.250927 1 N px 21 0.250927 2 N px - 13 -0.036022 1 N d 1 27 0.036022 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.336449D-01 Symmetry=b2u - MO Center= 5.5D-34, -3.0D-20, 3.3D-17, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.450539 1 N py 18 0.450539 2 N py - 8 0.250927 1 N py 22 0.250927 2 N py - 11 0.036022 1 N d -1 25 -0.036022 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-4.215142D-01 Symmetry=ag - MO Center= 4.4D-37, 1.4D-34, -5.7D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462127 1 N pz 19 -0.462127 2 N pz - 6 -0.309610 1 N s 20 -0.309610 2 N s - 9 0.208596 1 N pz 23 -0.208596 2 N pz - 2 -0.102583 1 N s 16 -0.102583 2 N s - 1 0.058262 1 N s 15 0.058262 2 N s - - Vector 8 Occ=0.000000D+00 E=-6.422538D-02 Symmetry=b2g - MO Center= -6.1D-22, 5.2D-35, -5.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.508745 1 N px 17 -0.508745 2 N px - 7 0.499753 1 N px 21 -0.499753 2 N px - - Vector 9 Occ=0.000000D+00 E=-6.344185D-02 Symmetry=b3g - MO Center= -1.3D-33, -4.4D-22, 1.1D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.508745 1 N py 18 -0.508745 2 N py - 8 0.499753 1 N py 22 -0.499753 2 N py - - Vector 10 Occ=0.000000D+00 E= 3.573167D-01 Symmetry=b1u - MO Center= 1.5D-32, -2.8D-32, 1.8D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.737163 1 N s 20 -2.737163 2 N s - 9 2.033633 1 N pz 23 2.033633 2 N pz - 5 0.279153 1 N pz 19 0.279153 2 N pz - 2 0.245740 1 N s 16 -0.245740 2 N s - 1 -0.109461 1 N s 15 0.109461 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.215769D-01 Symmetry=b3u - MO Center= -4.0D-20, -8.3D-39, -5.3D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.657403 1 N px 17 0.657403 2 N px - 7 -0.631952 1 N px 21 -0.631952 2 N px - 13 -0.075706 1 N d 1 27 0.075706 2 N d 1 - - Vector 12 Occ=0.000000D+00 E= 6.233094D-01 Symmetry=b2u - MO Center= -4.0D-39, -2.4D-20, -2.3D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.657403 1 N py 18 0.657403 2 N py - 8 -0.631952 1 N py 22 -0.631952 2 N py - 11 0.075706 1 N d -1 25 -0.075706 2 N d -1 - - Vector 13 Occ=0.000000D+00 E= 6.271038D-01 Symmetry=ag - MO Center= 8.1D-36, 4.3D-34, -1.8D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.907426 1 N pz 23 -0.907426 2 N pz - 5 -0.518413 1 N pz 19 0.518413 2 N pz - 6 -0.134734 1 N s 20 -0.134734 2 N s - 2 -0.133457 1 N s 16 -0.133457 2 N s - 12 -0.085275 1 N d 0 26 -0.085275 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 7.045491D-01 Symmetry=b1u - MO Center= -3.3D-33, 3.1D-33, 1.0D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.096088 1 N pz 23 1.096088 2 N pz - 6 0.809695 1 N s 20 -0.809695 2 N s - 5 -0.775125 1 N pz 19 -0.775125 2 N pz - 12 0.159618 1 N d 0 26 -0.159618 2 N d 0 - 2 0.113013 1 N s 16 -0.113013 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.197690D-01 Symmetry=ag - MO Center= 5.5D-21, -3.4D-20, -8.0D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.035888 1 N s 16 1.035888 2 N s - 6 -0.889397 1 N s 20 -0.889397 2 N s - 5 -0.168340 1 N pz 19 0.168340 2 N pz - 12 0.083311 1 N d 0 26 0.083311 2 N d 0 - 1 -0.053187 1 N s 15 -0.053187 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.380015D-01 Symmetry=b2g - MO Center= -2.4D-22, -9.7D-37, 7.7D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.153612 1 N px 21 -1.153612 2 N px - 3 -0.677072 1 N px 17 0.677072 2 N px - - Vector 17 Occ=0.000000D+00 E= 7.395991D-01 Symmetry=b3g - MO Center= -5.9D-37, 3.6D-24, 3.8D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.153612 1 N py 22 -1.153612 2 N py - 4 -0.677072 1 N py 18 0.677072 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.219143D+00 Symmetry=b1u - MO Center= -1.6D-33, -1.3D-33, 1.5D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 5.182709 1 N s 20 -5.182709 2 N s - 9 2.485812 1 N pz 23 2.485812 2 N pz - 2 -1.340881 1 N s 16 1.340881 2 N s - 12 0.106657 1 N d 0 26 -0.106657 2 N d 0 - 5 -0.105725 1 N pz 19 -0.105725 2 N pz - - Vector 19 Occ=0.000000D+00 E= 1.477676D+00 Symmetry=b3u - MO Center= -1.2D-20, -5.7D-34, 3.1D-17, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.603137 1 N d 1 27 -0.603137 2 N d 1 - 3 0.211387 1 N px 17 0.211387 2 N px - 7 -0.028349 1 N px 21 -0.028349 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.478176D+00 Symmetry=b2u - MO Center= 1.3D-34, 3.4D-20, -3.0D-17, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.603137 1 N d -1 25 -0.603137 2 N d -1 - 4 -0.211387 1 N py 18 -0.211387 2 N py - 8 0.028349 1 N py 22 0.028349 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.482651D+00 Symmetry=ag - MO Center= -1.3D-32, 3.7D-32, 9.6D-15, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.665825 1 N d 2 28 0.665825 2 N d 2 - - Vector 22 Occ=0.000000D+00 E= 1.482651D+00 Symmetry=b1g - MO Center= 6.1D-32, 2.1D-32, 9.6D-15, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.665825 1 N d -2 24 0.665825 2 N d -2 - - Vector 23 Occ=0.000000D+00 E= 1.885914D+00 Symmetry=b1u - MO Center= -6.6D-18, -2.1D-18, -9.6D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.757161 1 N d 2 28 -0.757161 2 N d 2 - - Vector 24 Occ=0.000000D+00 E= 1.885914D+00 Symmetry=au - MO Center= -4.9D-18, 6.4D-18, -9.6D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.757161 1 N d -2 24 -0.757161 2 N d -2 - - Vector 25 Occ=0.000000D+00 E= 2.349675D+00 Symmetry=ag - MO Center= -6.4D-31, -6.2D-31, -5.2D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.762122 1 N d 0 26 0.762122 2 N d 0 - 2 -0.623988 1 N s 16 -0.623988 2 N s - 9 0.473418 1 N pz 23 -0.473418 2 N pz - 5 -0.382845 1 N pz 19 0.382845 2 N pz - 6 0.267312 1 N s 20 0.267312 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.498534D+00 Symmetry=b2g - MO Center= 6.6D-18, -6.4D-18, 3.0D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 1.014556 1 N d 1 27 1.014556 2 N d 1 - 7 -0.425958 1 N px 21 0.425958 2 N px - 3 -0.122551 1 N px 17 0.122551 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.499141D+00 Symmetry=b3g - MO Center= 4.9D-18, 2.1D-18, 3.2D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.014556 1 N d -1 25 1.014556 2 N d -1 - 8 0.425958 1 N py 22 -0.425958 2 N py - 4 0.122551 1 N py 18 -0.122551 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.700208D+00 Symmetry=b1u - MO Center= 7.2D-34, 8.0D-34, 5.3D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.294161 1 N s 20 -3.294161 2 N s - 9 1.808281 1 N pz 23 1.808281 2 N pz - 12 1.202662 1 N d 0 26 -1.202662 2 N d 0 - 5 0.782941 1 N pz 19 0.782941 2 N pz - 2 0.143960 1 N s 16 -0.143960 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 36.004221744655 0.000000000000 0.000000000000 - 0.000000000000 36.004221744655 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.627780 -3.813890 -3.813890 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.627780 -3.813890 -3.813890 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.702197 -13.350180 -13.350180 17.998164 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.13383559 1.890 - 2 0.00000000 0.00000000 1.13383559 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.117 angstrom**2 - molecular volume = 39.764 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.239 - SMD-CDS SASA (angstrom**2) = 62.486 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b2g -0.422 -0.064 9.722 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.82E-02 0.3 - 3 5 0 0.20E-02 0.11E-03 0.3 - 4 7 0 0.37E-03 0.15E-05 0.3 - 5 9 1 0.36E-04 0.25E-07 0.3 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.493534671628 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2g 0.290991504 a.u. 7.9183 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ -1.17702 - Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001818 - Magnetic Dipole 0.0000070467 - Total Oscillator Strength 0.0000072284 - - Occ. 3 ag --- Virt. 8 b2g 0.05746 X - Occ. 7 ag --- Virt. 8 b2g 0.99930 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.493534671628 - Excitation energy = 0.290991504384 - Excited state energy = -109.202543167244 - - stored tddft:energy -109.20254316724393 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_n2_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.13383559 1.890 - 2 0.00000000 0.00000000 1.13383559 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.117 angstrom**2 - molecular volume = 39.764 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.239 - SMD-CDS SASA (angstrom**2) = 62.486 - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 11.5s wall: 11.5s - - nroot: 1 -TDDFT Energy Check( 1) = 0.29099150440058 - - -Iterative solution of linear equations - No. of variables 147 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 12.3 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 1.95D-02 12.5 - 2 2 3.30D-03 12.6 - 3 3 8.29D-04 12.8 - 4 4 3.50D-05 12.9 - 5 5 4.08D-07 13.1 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 -0.000000 - 1 0 1 0 0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -8.438718 - 2 1 1 0 -0.000000 - 2 1 0 1 -0.000000 - 2 0 2 0 -7.545799 - 2 0 1 1 0.000000 - 2 0 0 2 -7.564365 - - - No. of electrons (tr(P*S)): 0.1400000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #3 - (1) GS equilibrium total free energy = -109.5005921187 - (2) GS polarization free energy = -0.0004445700 ( -0.0121 eV) - (3) GSRF ES total free energy = -109.2082310155 - (4) GSRF ES polarization free energy = 0.0007310081 ( 0.0199 eV) - (5) GSRF excitation energy (3) - (1) = 0.2923611031 ( 7.9556 eV) - (6) VEM ES total free energy = -109.2090159573 - (7) VEM ES polarization free energy = 0.0001463511 ( 0.0040 eV) - (8) fast polarization component of (7) = -0.0002097096 ( -0.0057 eV) - (9) 1/2 * delV * delQdyn term = -0.0005846570 ( -0.0159 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.2915761614 ( 7.9342 eV) - - VEM vertical excitation energy converged - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N 0.000000 0.000000 -1.133836 -0.000000 0.000000 0.039456 - 2 N 0.000000 0.000000 1.133836 0.000000 0.000000 -0.039456 - - TDDFT Gradient time cpu: 2.3s wall: 2.3s - no constraints, skipping 0. - -@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime -@ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -109.20254317 0.0D+00 0.03946 0.03946 0.00000 0.00000 13.9 - - - - - 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 1.20000 -0.03946 - - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.17097223 1.890 - 2 0.00000000 0.00000000 1.17097223 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.701 angstrom**2 - molecular volume = 40.132 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.272 - SMD-CDS SASA (angstrom**2) = 62.968 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b3u 12 b2u 13 ag 14 b1u 15 ag - 16 b2g 17 b3g - - Time after variat. SCF: 13.9 - Time prior to 1st pass: 13.9 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4757231535 -1.30D+02 2.46D-03 5.30D-03 14.2 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4765081305 -7.85D-04 7.96D-04 6.41D-04 14.3 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -109.4765820202 -7.39D-05 1.77D-04 6.68D-05 14.5 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -109.4765906683 -8.65D-06 4.20D-06 4.68D-09 14.7 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 5 -109.4765906691 -8.00D-10 1.86D-07 1.15D-10 14.9 - - - Total DFT energy = -109.476590669107 - One electron energy = -189.210068456509 - Coulomb energy = 72.371731634515 - Exchange-Corr. energy = -13.543703781739 - Nuclear repulsion energy = 20.922784833615 - - COSMO energy = -0.017334898989 - - Numeric. integr. density = 14.000000686275 - - Total iterative time = 1.0s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.483023709211 - total free energy in solvent = -109.483398672677 - polarization energy contribution = -0.000374963466 ( -0.24 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.476590669107 - G(SMD-CDS) energy contribution = 0.006808003570 ( 4.27 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446926D+01 Symmetry=ag - MO Center= 4.7D-19, -4.7D-19, -1.6D-13, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703748 1 N s 15 0.703748 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446887D+01 Symmetry=b1u - MO Center= -6.3D-32, 6.4D-32, 1.6D-13, r^2= 4.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703653 1 N s 15 -0.703653 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.044465D+00 Symmetry=ag - MO Center= -1.4D-31, 1.4D-31, -1.5D-17, r^2= 5.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341873 1 N s 16 0.341873 2 N s - 6 0.219966 1 N s 20 0.219966 2 N s - 5 0.201784 1 N pz 19 -0.201784 2 N pz - 1 -0.152956 1 N s 15 -0.152956 2 N s - 9 0.038238 1 N pz 23 -0.038238 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.860571D-01 Symmetry=b1u - MO Center= 5.0D-15, -5.1D-15, -8.4D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471867 1 N s 20 -0.471867 2 N s - 2 0.354845 1 N s 16 -0.354845 2 N s - 5 -0.176445 1 N pz 19 -0.176445 2 N pz - 1 -0.153581 1 N s 15 0.153581 2 N s - 9 -0.063179 1 N pz 23 -0.063179 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.224785D-01 Symmetry=b3u - MO Center= -2.2D-19, -1.7D-29, 3.8D-20, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449439 1 N px 17 0.449439 2 N px - 7 0.257335 1 N px 21 0.257335 2 N px - 13 -0.034808 1 N d 1 27 0.034808 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.224785D-01 Symmetry=b2u - MO Center= 1.7D-29, 2.2D-19, 6.3D-17, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449439 1 N py 18 0.449439 2 N py - 8 0.257335 1 N py 22 0.257335 2 N py - 11 0.034808 1 N d -1 25 -0.034808 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-4.196024D-01 Symmetry=ag - MO Center= 3.6D-30, -3.0D-30, 5.6D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.463371 1 N pz 19 -0.463371 2 N pz - 6 -0.300702 1 N s 20 -0.300702 2 N s - 9 0.212982 1 N pz 23 -0.212982 2 N pz - 2 -0.102877 1 N s 16 -0.102877 2 N s - 1 0.058028 1 N s 15 0.058028 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.770937D-02 Symmetry=b2g - MO Center= -6.1D-15, -4.2D-30, 1.7D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509567 1 N px 17 -0.509567 2 N px - 7 0.480045 1 N px 21 -0.480045 2 N px - - Vector 9 Occ=0.000000D+00 E=-7.770937D-02 Symmetry=b3g - MO Center= 4.3D-30, 6.3D-15, 1.1D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509567 1 N py 18 -0.509567 2 N py - 8 0.480045 1 N py 22 -0.480045 2 N py - - Vector 10 Occ=0.000000D+00 E= 3.242852D-01 Symmetry=b1u - MO Center= 6.1D-15, -6.0D-15, 3.8D-14, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.290242 1 N s 20 -2.290242 2 N s - 9 1.782935 1 N pz 23 1.782935 2 N pz - 5 0.343339 1 N pz 19 0.343339 2 N pz - 2 0.245569 1 N s 16 -0.245569 2 N s - 1 -0.108348 1 N s 15 0.108348 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.286642D-01 Symmetry=b3u - MO Center= -2.4D-19, 8.6D-30, -1.2D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.666068 1 N px 17 0.666068 2 N px - 7 -0.633516 1 N px 21 -0.633516 2 N px - 13 -0.070889 1 N d 1 27 0.070889 2 N d 1 - - Vector 12 Occ=0.000000D+00 E= 6.286642D-01 Symmetry=b2u - MO Center= -8.9D-30, 2.4D-19, -1.4D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.666068 1 N py 18 0.666068 2 N py - 8 -0.633516 1 N py 22 -0.633516 2 N py - 11 0.070889 1 N d -1 25 -0.070889 2 N d -1 - - Vector 13 Occ=0.000000D+00 E= 6.379428D-01 Symmetry=ag - MO Center= 4.8D-17, -5.2D-17, 7.3D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.888075 1 N pz 23 -0.888075 2 N pz - 5 -0.539861 1 N pz 19 0.539861 2 N pz - 6 -0.177807 1 N s 20 -0.177807 2 N s - 12 -0.090399 1 N d 0 26 -0.090399 2 N d 0 - 2 -0.076025 1 N s 16 -0.076025 2 N s - - Vector 14 Occ=0.000000D+00 E= 6.741415D-01 Symmetry=b1u - MO Center= -3.1D-14, 4.4D-14, -3.0D-13, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.284964 1 N pz 23 1.284964 2 N pz - 6 1.035751 1 N s 20 -1.035751 2 N s - 5 -0.751065 1 N pz 19 -0.751065 2 N pz - 12 0.146227 1 N d 0 26 -0.146227 2 N d 0 - 2 0.112705 1 N s 16 -0.112705 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207655D-01 Symmetry=ag - MO Center= 6.2D-17, -6.9D-17, 1.9D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.042442 1 N s 16 1.042442 2 N s - 6 -0.886552 1 N s 20 -0.886552 2 N s - 5 -0.128860 1 N pz 19 0.128860 2 N pz - 12 0.093017 1 N d 0 26 0.093017 2 N d 0 - 1 -0.052764 1 N s 15 -0.052764 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.353835D-01 Symmetry=b2g - MO Center= 2.7D-14, 8.9D-29, 4.9D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.130145 1 N px 21 -1.130145 2 N px - 3 -0.674203 1 N px 17 0.674203 2 N px - - Vector 17 Occ=0.000000D+00 E= 7.353835D-01 Symmetry=b3g - MO Center= -9.1D-29, -4.0D-14, 1.1D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.130145 1 N py 22 -1.130145 2 N py - 4 -0.674203 1 N py 18 0.674203 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.200061D+00 Symmetry=b1u - MO Center= 1.6D-31, 1.9D-29, 2.6D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.756489 1 N s 20 -4.756489 2 N s - 9 2.319168 1 N pz 23 2.319168 2 N pz - 2 -1.333091 1 N s 16 1.333091 2 N s - 5 -0.097716 1 N pz 19 -0.097716 2 N pz - 12 0.083125 1 N d 0 26 -0.083125 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.456198D+00 Symmetry=b2u - MO Center= 4.8D-32, 1.2D-16, 6.3D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.606803 1 N d -1 25 -0.606803 2 N d -1 - 4 -0.189291 1 N py 18 -0.189291 2 N py - - Vector 20 Occ=0.000000D+00 E= 1.456198D+00 Symmetry=b3u - MO Center= -1.1D-16, -2.4D-32, -1.3D-16, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.606803 1 N d 1 27 -0.606803 2 N d 1 - 3 0.189291 1 N px 17 0.189291 2 N px - - Vector 21 Occ=0.000000D+00 E= 1.497605D+00 Symmetry=b1g - MO Center= 2.1D-30, -2.4D-30, 9.9D-15, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.670708 1 N d -2 24 0.670708 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.497606D+00 Symmetry=ag - MO Center= -3.6D-33, -5.3D-35, -3.2D-15, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.670708 1 N d 2 28 0.670708 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.866979D+00 Symmetry=au - MO Center= 1.7D-16, -1.5D-16, -9.8D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.750157 1 N d -2 24 -0.750157 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.866980D+00 Symmetry=b1u - MO Center= 2.0D-18, -2.2D-18, 3.2D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.750157 1 N d 2 28 -0.750157 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.288233D+00 Symmetry=ag - MO Center= -2.1D-29, 2.1D-29, 3.1D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.735068 1 N d 0 26 0.735068 2 N d 0 - 2 -0.589789 1 N s 16 -0.589789 2 N s - 9 0.443038 1 N pz 23 -0.443038 2 N pz - 5 -0.386758 1 N pz 19 0.386758 2 N pz - 6 0.253226 1 N s 20 0.253226 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.458828D+00 Symmetry=b2g - MO Center= -6.7D-16, 1.5D-16, 2.7D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.981005 1 N d 1 27 0.981005 2 N d 1 - 7 -0.404465 1 N px 21 0.404465 2 N px - 3 -0.086991 1 N px 17 0.086991 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.458828D+00 Symmetry=b3g - MO Center= -1.7D-16, 6.7D-16, -2.7D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.981005 1 N d -1 25 0.981005 2 N d -1 - 8 0.404465 1 N py 22 -0.404465 2 N py - 4 0.086991 1 N py 18 -0.086991 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.672967D+00 Symmetry=b1u - MO Center= -1.0D-30, 8.8D-31, -3.0D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.155296 1 N s 20 -3.155296 2 N s - 9 1.781179 1 N pz 23 1.781179 2 N pz - 12 1.191850 1 N d 0 26 -1.191850 2 N d 0 - 5 0.688656 1 N pz 19 0.688656 2 N pz - 1 -0.069899 1 N s 15 0.069899 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 38.401345951257 0.000000000000 0.000000000000 - 0.000000000000 38.401345951257 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.701242 -3.850621 -3.850621 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.701242 -3.850621 -3.850621 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -8.698582 -13.947523 -13.947523 19.196463 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.17097223 1.890 - 2 0.00000000 0.00000000 1.17097223 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.701 angstrom**2 - molecular volume = 40.132 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.272 - SMD-CDS SASA (angstrom**2) = 62.968 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b2g -0.420 -0.078 9.303 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.33E-03 0.14E-05 0.2 - 5 9 1 0.33E-04 0.19E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.476590669107 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2g 0.274553823 a.u. 7.4710 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ -1.16076 - Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001485 - Magnetic Dipole 0.0000067909 - Total Oscillator Strength 0.0000069394 - - Occ. 3 ag --- Virt. 8 b2g 0.05846 X - Occ. 7 ag --- Virt. 8 b2g 0.99940 X - Occ. 7 ag --- Virt. 8 b2g -0.05019 Y - - Target root = 1 - Target symmetry = none - Ground state energy = -109.476590669107 - Excitation energy = 0.274553822651 - Excited state energy = -109.202036846455 - - stored tddft:energy -109.20203684645523 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - Line search: - step= 1.00 grad=-2.9D-03 hess= 3.4D-03 energy= -109.202037 mode=bracket - new step= 0.43 predicted energy= -109.203168 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - -------- - 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 -0.60837835 - 2 N 7.0000 0.00000000 0.00000000 0.60837835 - - Atomic Mass - ----------- - - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 21.3104929826 - - 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 1.21676 - - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.14966838 1.890 - 2 0.00000000 0.00000000 1.14966838 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.382 angstrom**2 - molecular volume = 39.931 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.253 - SMD-CDS SASA (angstrom**2) = 62.692 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b3u 12 b2u 13 ag 14 b1u 15 ag - 16 b2g 17 b3g - - Time after variat. SCF: 16.3 - Time prior to 1st pass: 16.3 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4866443704 -1.31D+02 1.40D-03 1.73D-03 16.5 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4868989200 -2.55D-04 4.52D-04 2.06D-04 16.7 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -109.4869225801 -2.37D-05 1.01D-04 2.18D-05 16.9 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -109.4869253932 -2.81D-06 2.28D-06 1.55D-09 17.0 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 5 -109.4869253934 -2.50D-10 9.31D-08 7.50D-13 17.2 - - - Total DFT energy = -109.486925393430 - One electron energy = -189.972355251148 - Coulomb energy = 72.759083288654 - Exchange-Corr. energy = -13.565689827253 - Nuclear repulsion energy = 21.310492982562 - - COSMO energy = -0.018456586244 - - Numeric. integr. density = 14.000000686946 - - Total iterative time = 1.0s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.493289088356 - total free energy in solvent = -109.493703529100 - polarization energy contribution = -0.000414440744 ( -0.26 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.486925393430 - G(SMD-CDS) energy contribution = 0.006778135670 ( 4.25 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446493D+01 Symmetry=ag - MO Center= 7.9D-20, -1.6D-19, 2.9D-11, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703730 1 N s 15 0.703730 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446445D+01 Symmetry=b1u - MO Center= 7.1D-20, -1.6D-19, -2.9D-11, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703656 1 N s 15 -0.703656 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.056766D+00 Symmetry=ag - MO Center= -9.2D-30, -3.1D-30, -1.5D-15, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341519 1 N s 16 0.341519 2 N s - 6 0.214361 1 N s 20 0.214361 2 N s - 5 0.206653 1 N pz 19 -0.206653 2 N pz - 1 -0.153663 1 N s 15 -0.153663 2 N s - 9 0.037372 1 N pz 23 -0.037372 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.803875D-01 Symmetry=b1u - MO Center= 1.7D-32, 2.4D-32, -1.2D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471883 1 N s 20 -0.471883 2 N s - 2 0.351838 1 N s 16 -0.351838 2 N s - 5 -0.182188 1 N pz 19 -0.182188 2 N pz - 1 -0.152698 1 N s 15 0.152698 2 N s - 9 -0.066689 1 N pz 23 -0.066689 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.280877D-01 Symmetry=b3u - MO Center= -3.8D-20, -1.6D-34, 1.1D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.450043 1 N px 17 0.450043 2 N px - 7 0.253710 1 N px 21 0.253710 2 N px - 13 -0.035514 1 N d 1 27 0.035514 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.280877D-01 Symmetry=b2u - MO Center= -2.8D-34, 4.8D-20, 5.1D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.450043 1 N py 18 0.450043 2 N py - 8 0.253710 1 N py 22 0.253710 2 N py - 11 0.035514 1 N d -1 25 -0.035514 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-4.206564D-01 Symmetry=ag - MO Center= 5.1D-20, 9.1D-21, 1.1D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462670 1 N pz 19 -0.462670 2 N pz - 6 -0.305876 1 N s 20 -0.305876 2 N s - 9 0.210471 1 N pz 23 -0.210471 2 N pz - 2 -0.102717 1 N s 16 -0.102717 2 N s - 1 0.058204 1 N s 15 0.058204 2 N s - - Vector 8 Occ=0.000000D+00 E=-6.927388D-02 Symmetry=b2g - MO Center= -4.6D-20, -8.4D-35, 3.2D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509147 1 N px 17 -0.509147 2 N px - 7 0.491029 1 N px 21 -0.491029 2 N px - - Vector 9 Occ=0.000000D+00 E=-6.927388D-02 Symmetry=b3g - MO Center= -3.4D-34, 5.4D-20, 6.0D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509147 1 N py 18 -0.509147 2 N py - 8 0.491029 1 N py 22 -0.491029 2 N py - - Vector 10 Occ=0.000000D+00 E= 3.429319D-01 Symmetry=b1u - MO Center= -2.5D-32, -3.3D-33, 1.8D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.540386 1 N s 20 -2.540386 2 N s - 9 1.925377 1 N pz 23 1.925377 2 N pz - 5 0.307534 1 N pz 19 0.307534 2 N pz - 2 0.245964 1 N s 16 -0.245964 2 N s - 1 -0.109208 1 N s 15 0.109208 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.263368D-01 Symmetry=b2u - MO Center= -3.4D-34, 1.2D-21, -8.5D-18, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.661230 1 N py 18 0.661230 2 N py - 8 -0.632633 1 N py 22 -0.632633 2 N py - 11 0.073766 1 N d -1 25 -0.073766 2 N d -1 - - Vector 12 Occ=0.000000D+00 E= 6.263368D-01 Symmetry=b3u - MO Center= -3.3D-20, 2.1D-34, -1.5D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.661230 1 N px 17 0.661230 2 N px - 7 -0.632633 1 N px 21 -0.632633 2 N px - 13 -0.073766 1 N d 1 27 0.073766 2 N d 1 - - Vector 13 Occ=0.000000D+00 E= 6.314561D-01 Symmetry=ag - MO Center= -1.5D-18, 3.7D-18, 9.5D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.899080 1 N pz 23 -0.899080 2 N pz - 5 -0.527572 1 N pz 19 0.527572 2 N pz - 6 -0.151126 1 N s 20 -0.151126 2 N s - 2 -0.111262 1 N s 16 -0.111262 2 N s - 12 -0.087763 1 N d 0 26 -0.087763 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.902676D-01 Symmetry=b1u - MO Center= 5.6D-16, -4.5D-15, 9.2D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.185245 1 N pz 23 1.185245 2 N pz - 6 0.922441 1 N s 20 -0.922441 2 N s - 5 -0.765518 1 N pz 19 -0.765518 2 N pz - 12 0.153919 1 N d 0 26 -0.153919 2 N d 0 - 2 0.111545 1 N s 16 -0.111545 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207910D-01 Symmetry=ag - MO Center= -1.4D-28, -1.0D-28, -1.8D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.038825 1 N s 16 1.038825 2 N s - 6 -0.888794 1 N s 20 -0.888794 2 N s - 5 -0.152837 1 N pz 19 0.152837 2 N pz - 12 0.087175 1 N d 0 26 0.087175 2 N d 0 - 1 -0.053053 1 N s 15 -0.053053 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.377766D-01 Symmetry=b2g - MO Center= -5.6D-16, -1.5D-33, 9.8D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.143419 1 N px 21 -1.143419 2 N px - 3 -0.675796 1 N px 17 0.675796 2 N px - - Vector 17 Occ=0.000000D+00 E= 7.377766D-01 Symmetry=b3g - MO Center= -2.9D-32, 4.5D-15, 3.1D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.143419 1 N py 22 -1.143419 2 N py - 4 -0.675796 1 N py 18 0.675796 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.211328D+00 Symmetry=b1u - MO Center= 2.8D-17, -3.0D-17, -6.2D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.995139 1 N s 20 -4.995139 2 N s - 9 2.413039 1 N pz 23 2.413039 2 N pz - 2 -1.337875 1 N s 16 1.337875 2 N s - 5 -0.101657 1 N pz 19 -0.101657 2 N pz - 12 0.096177 1 N d 0 26 -0.096177 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.468734D+00 Symmetry=b2u - MO Center= 1.5D-32, -3.6D-18, -5.8D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.604579 1 N d -1 25 -0.604579 2 N d -1 - 4 -0.202009 1 N py 18 -0.202009 2 N py - - Vector 20 Occ=0.000000D+00 E= 1.468734D+00 Symmetry=b3u - MO Center= 1.4D-18, -1.0D-32, 2.2D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.604579 1 N d 1 27 -0.604579 2 N d 1 - 3 0.202009 1 N px 17 0.202009 2 N px - - Vector 21 Occ=0.000000D+00 E= 1.489932D+00 Symmetry=b1g - MO Center= -3.0D-33, 2.4D-32, -7.4D-15, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.667956 1 N d -2 24 0.667956 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.489934D+00 Symmetry=ag - MO Center= 5.6D-34, -1.6D-33, 1.1D-15, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.667956 1 N d 2 28 0.667956 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.878482D+00 Symmetry=au - MO Center= -2.5D-17, -1.8D-17, 7.3D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.754061 1 N d -2 24 -0.754061 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.878484D+00 Symmetry=b1u - MO Center= -9.9D-20, 2.8D-18, -9.9D-16, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.754061 1 N d 2 28 -0.754061 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.324546D+00 Symmetry=ag - MO Center= -2.1D-30, -8.5D-31, 3.3D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.750227 1 N d 0 26 0.750227 2 N d 0 - 2 -0.609228 1 N s 16 -0.609228 2 N s - 9 0.460176 1 N pz 23 -0.460176 2 N pz - 5 -0.384883 1 N pz 19 0.384883 2 N pz - 6 0.261221 1 N s 20 0.261221 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.482250D+00 Symmetry=b2g - MO Center= -2.6D-17, 1.8D-17, 1.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.999880 1 N d 1 27 0.999880 2 N d 1 - 7 -0.416625 1 N px 21 0.416625 2 N px - 3 -0.106697 1 N px 17 0.106697 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.482250D+00 Symmetry=b3g - MO Center= 2.5D-17, 3.0D-17, 1.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.999880 1 N d -1 25 0.999880 2 N d -1 - 8 0.416625 1 N py 22 -0.416625 2 N py - 4 0.106697 1 N py 18 -0.106697 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.687155D+00 Symmetry=b1u - MO Center= 5.2D-33, -8.5D-32, 1.9D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.236123 1 N s 20 -3.236123 2 N s - 9 1.797921 1 N pz 23 1.797921 2 N pz - 12 1.198401 1 N d 0 26 -1.198401 2 N d 0 - 5 0.741975 1 N pz 19 0.741975 2 N pz - 2 0.091055 1 N s 16 -0.091055 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.016762387172 0.000000000000 0.000000000000 - 0.000000000000 37.016762387172 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.659670 -3.829835 -3.829835 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.659670 -3.829835 -3.829835 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.701744 -13.603034 -13.603034 18.504323 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.14966838 1.890 - 2 0.00000000 0.00000000 1.14966838 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.382 angstrom**2 - molecular volume = 39.931 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.253 - SMD-CDS SASA (angstrom**2) = 62.692 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b2g -0.421 -0.069 9.562 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.36E-04 0.23E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.486925393430 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2g 0.284633180 a.u. 7.7453 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 1.17016 - Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001681 - Magnetic Dipole 0.0000069538 - Total Oscillator Strength 0.0000071220 - - Occ. 3 ag --- Virt. 8 b2g -0.05800 X - Occ. 7 ag --- Virt. 8 b2g -0.99932 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.486925393430 - Excitation energy = 0.284633179687 - Excited state energy = -109.202292213743 - - stored tddft:energy -109.20229221374318 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_n2_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.14966838 1.890 - 2 0.00000000 0.00000000 1.14966838 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.382 angstrom**2 - molecular volume = 39.931 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.253 - SMD-CDS SASA (angstrom**2) = 62.692 - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 18.5s wall: 18.5s - - nroot: 1 -TDDFT Energy Check( 1) = 0.28463317970190 - - -Iterative solution of linear equations - No. of variables 147 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 19.2 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 1.90D-02 19.4 - 2 2 3.19D-03 19.5 - 3 3 8.02D-04 19.7 - 4 4 3.63D-05 19.8 - 5 5 4.09D-07 20.0 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 0.000000 - 1 0 1 0 0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -8.467785 - 2 1 1 0 -0.000000 - 2 1 0 1 -0.000000 - 2 0 2 0 -7.580177 - 2 0 1 1 0.000000 - 2 0 0 2 -7.543189 - - - No. of electrons (tr(P*S)): 0.1400000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #4 - (1) GS equilibrium total free energy = -109.4937035291 - (2) GS polarization free energy = -0.0004144407 ( -0.0113 eV) - (3) GSRF ES total free energy = -109.2090703494 - (4) GSRF ES polarization free energy = 0.0007312207 ( 0.0199 eV) - (5) GSRF excitation energy (3) - (1) = 0.2846331797 ( 7.7453 eV) - (6) VEM ES total free energy = -109.2021231441 - (7) VEM ES polarization free energy = 0.0001423401 ( 0.0039 eV) - (8) fast polarization component of (7) = -0.0002138241 ( -0.0058 eV) - (9) 1/2 * delV * delQdyn term = -0.0005888806 ( -0.0160 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.2915803850 ( 7.9343 eV) - - VEM vertical excitation energy converged - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N 0.000000 0.000000 -1.149668 0.000000 0.000000 0.008835 - 2 N 0.000000 0.000000 1.149668 -0.000000 -0.000000 -0.008835 - - TDDFT Gradient time cpu: 2.2s wall: 2.2s - no constraints, skipping 0. - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -109.20229221 2.5D-04 0.00883 0.00883 0.00914 0.01583 20.7 - - - - - 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 1.21676 -0.00883 - - Restricting overall step due to uphill motion. alpha= 0.50 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15195240 1.890 - 2 0.00000000 0.00000000 1.15195240 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.418 angstrom**2 - molecular volume = 39.953 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.255 - SMD-CDS SASA (angstrom**2) = 62.721 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b2u 12 b3u 13 ag 14 b1u 15 ag - 16 b2g 17 b3g - - Time after variat. SCF: 20.8 - Time prior to 1st pass: 20.8 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4858677677 -1.31D+02 1.52D-04 2.03D-05 21.0 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4858707380 -2.97D-06 4.92D-05 2.47D-06 21.2 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -109.4858710221 -2.84D-07 1.09D-05 2.53D-07 21.4 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -109.4858710548 -3.27D-08 2.50D-07 1.80D-11 21.6 - - - Total DFT energy = -109.485871054772 - One electron energy = -189.889391089874 - Coulomb energy = 72.716898160051 - Exchange-Corr. energy = -13.563278339336 - Nuclear repulsion energy = 21.268239843609 - - COSMO energy = -0.018339629222 - - Numeric. integr. density = 14.000000709776 - - Total iterative time = 0.8s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.492242238896 - total free energy in solvent = -109.492652392629 - polarization energy contribution = -0.000410153733 ( -0.26 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.485871054772 - G(SMD-CDS) energy contribution = 0.006781337857 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446541D+01 Symmetry=ag - MO Center= -5.1D-19, -4.1D-19, -8.0D-16, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703732 1 N s 15 0.703732 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446494D+01 Symmetry=b1u - MO Center= -6.8D-35, 1.6D-35, 1.8D-16, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703656 1 N s 15 -0.703656 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.055434D+00 Symmetry=ag - MO Center= -1.7D-17, 1.4D-17, -1.7D-14, r^2= 5.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341559 1 N s 16 0.341559 2 N s - 6 0.214960 1 N s 20 0.214960 2 N s - 5 0.206135 1 N pz 19 -0.206135 2 N pz - 1 -0.153580 1 N s 15 -0.153580 2 N s - 9 0.037469 1 N pz 23 -0.037469 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.809992D-01 Symmetry=b1u - MO Center= -2.0D-32, -2.6D-32, 1.2D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471896 1 N s 20 -0.471896 2 N s - 2 0.352167 1 N s 16 -0.352167 2 N s - 5 -0.181572 1 N pz 19 -0.181572 2 N pz - 1 -0.152793 1 N s 15 0.152793 2 N s - 9 -0.066304 1 N pz 23 -0.066304 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.274759D-01 Symmetry=b3u - MO Center= 1.4D-17, 2.1D-35, -1.3D-16, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449975 1 N px 17 0.449975 2 N px - 7 0.254105 1 N px 21 0.254105 2 N px - 13 -0.035439 1 N d 1 27 0.035439 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.274759D-01 Symmetry=b2u - MO Center= 5.2D-34, -1.7D-17, -6.9D-18, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449975 1 N py 18 0.449975 2 N py - 8 0.254105 1 N py 22 0.254105 2 N py - 11 0.035439 1 N d -1 25 -0.035439 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-4.205456D-01 Symmetry=ag - MO Center= -5.6D-33, 3.0D-33, -8.7D-18, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462747 1 N pz 19 -0.462747 2 N pz - 6 -0.305330 1 N s 20 -0.305330 2 N s - 9 0.210740 1 N pz 23 -0.210740 2 N pz - 2 -0.102736 1 N s 16 -0.102736 2 N s - 1 0.058191 1 N s 15 0.058191 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.019698D-02 Symmetry=b3g - MO Center= -1.8D-33, -3.3D-32, 7.9D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509199 1 N py 18 -0.509199 2 N py - 8 0.489810 1 N py 22 -0.489810 2 N py - - Vector 9 Occ=0.000000D+00 E=-7.019698D-02 Symmetry=b2g - MO Center= -3.7D-32, -1.7D-33, 8.2D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509199 1 N px 17 -0.509199 2 N px - 7 0.489810 1 N px 21 -0.489810 2 N px - - Vector 10 Occ=0.000000D+00 E= 3.409950D-01 Symmetry=b1u - MO Center= -2.6D-19, 6.0D-19, 4.4D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.512725 1 N s 20 -2.512725 2 N s - 9 1.909884 1 N pz 23 1.909884 2 N pz - 5 0.311518 1 N pz 19 0.311518 2 N pz - 2 0.245961 1 N s 16 -0.245961 2 N s - 1 -0.109144 1 N s 15 0.109144 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.266028D-01 Symmetry=b3u - MO Center= 3.5D-18, -6.9D-34, 9.9D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.661766 1 N px 17 0.661766 2 N px - 7 -0.632730 1 N px 21 -0.632730 2 N px - 13 -0.073472 1 N d 1 27 0.073472 2 N d 1 - - Vector 12 Occ=0.000000D+00 E= 6.266028D-01 Symmetry=b2u - MO Center= -6.7D-34, 2.3D-18, -9.6D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.661766 1 N py 18 0.661766 2 N py - 8 -0.632730 1 N py 22 -0.632730 2 N py - 11 0.073472 1 N d -1 25 -0.073472 2 N d -1 - - Vector 13 Occ=0.000000D+00 E= 6.321578D-01 Symmetry=ag - MO Center= -1.2D-18, -1.5D-18, 1.0D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.897893 1 N pz 23 -0.897893 2 N pz - 5 -0.528895 1 N pz 19 0.528895 2 N pz - 6 -0.153724 1 N s 20 -0.153724 2 N s - 2 -0.107791 1 N s 16 -0.107791 2 N s - 12 -0.088087 1 N d 0 26 -0.088087 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.884018D-01 Symmetry=b1u - MO Center= -2.8D-29, -1.4D-29, -1.0D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.197042 1 N pz 23 1.197042 2 N pz - 6 0.936635 1 N s 20 -0.936635 2 N s - 5 -0.764039 1 N pz 19 -0.764039 2 N pz - 12 0.153094 1 N d 0 26 -0.153094 2 N d 0 - 2 0.111512 1 N s 16 -0.111512 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207696D-01 Symmetry=ag - MO Center= 2.7D-18, 1.1D-17, -6.1D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039238 1 N s 16 1.039238 2 N s - 6 -0.888639 1 N s 20 -0.888639 2 N s - 5 -0.150446 1 N pz 19 0.150446 2 N pz - 12 0.087765 1 N d 0 26 0.087765 2 N d 0 - 1 -0.053028 1 N s 15 -0.053028 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.375095D-01 Symmetry=b2g - MO Center= -4.0D-19, -1.5D-32, -2.7D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.141972 1 N px 21 -1.141972 2 N px - 3 -0.675619 1 N px 17 0.675619 2 N px - - Vector 17 Occ=0.000000D+00 E= 7.375095D-01 Symmetry=b3g - MO Center= -1.6D-32, -4.0D-19, -6.7D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.141972 1 N py 22 -1.141972 2 N py - 4 -0.675619 1 N py 18 0.675619 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.210077D+00 Symmetry=b1u - MO Center= -4.0D-17, -3.7D-17, 6.3D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.968804 1 N s 20 -4.968804 2 N s - 9 2.402751 1 N pz 23 2.402751 2 N pz - 2 -1.337399 1 N s 16 1.337399 2 N s - 5 -0.101153 1 N pz 19 -0.101153 2 N pz - 12 0.094723 1 N d 0 26 -0.094723 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.467324D+00 Symmetry=b2u - MO Center= 8.3D-33, -9.4D-18, -1.9D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.604802 1 N d -1 25 -0.604802 2 N d -1 - 4 -0.200650 1 N py 18 -0.200650 2 N py - - Vector 20 Occ=0.000000D+00 E= 1.467324D+00 Symmetry=b3u - MO Center= -1.3D-18, 6.1D-33, 1.4D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.604802 1 N d 1 27 -0.604802 2 N d 1 - 3 0.200650 1 N px 17 0.200650 2 N px - - Vector 21 Occ=0.000000D+00 E= 1.490754D+00 Symmetry=b1g - MO Center= -2.8D-32, -4.2D-32, 3.6D-15, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668258 1 N d -2 24 0.668258 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.490756D+00 Symmetry=ag - MO Center= -2.3D-32, 6.5D-33, 7.4D-15, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668258 1 N d 2 28 0.668258 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.877227D+00 Symmetry=au - MO Center= -6.5D-17, -4.3D-17, -3.5D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753628 1 N d -2 24 -0.753628 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.877229D+00 Symmetry=b1u - MO Center= 8.3D-18, -1.1D-17, -7.4D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753628 1 N d 2 28 -0.753628 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.320723D+00 Symmetry=ag - MO Center= -7.0D-31, -3.1D-31, -5.8D-15, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.748555 1 N d 0 26 0.748555 2 N d 0 - 2 -0.607121 1 N s 16 -0.607121 2 N s - 9 0.458302 1 N pz 23 -0.458302 2 N pz - 5 -0.385131 1 N pz 19 0.385131 2 N pz - 6 0.260353 1 N s 20 0.260353 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.479745D+00 Symmetry=b2g - MO Center= 3.3D-17, 4.3D-17, -5.6D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.997809 1 N d 1 27 0.997809 2 N d 1 - 7 -0.415300 1 N px 21 0.415300 2 N px - 3 -0.104497 1 N px 17 0.104497 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.479745D+00 Symmetry=b3g - MO Center= 6.5D-17, 4.8D-17, -1.0D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.997809 1 N d -1 25 0.997809 2 N d -1 - 8 0.415300 1 N py 22 -0.415300 2 N py - 4 0.104497 1 N py 18 -0.104497 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.685453D+00 Symmetry=b1u - MO Center= -4.1D-34, 2.6D-33, 5.1D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.227596 1 N s 20 -3.227596 2 N s - 9 1.796275 1 N pz 23 1.796275 2 N pz - 12 1.197743 1 N d 0 26 -1.197743 2 N d 0 - 5 0.736160 1 N pz 19 0.736160 2 N pz - 2 0.083669 1 N s 16 -0.083669 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.163989244886 0.000000000000 0.000000000000 - 0.000000000000 37.163989244886 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.664200 -3.832100 -3.832100 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.664200 -3.832100 -3.832100 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -8.701543 -13.639732 -13.639732 18.577921 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15195240 1.890 - 2 0.00000000 0.00000000 1.15195240 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.418 angstrom**2 - molecular volume = 39.953 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.255 - SMD-CDS SASA (angstrom**2) = 62.721 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b3g -0.421 -0.070 9.533 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.36E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.485871054772 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3g 0.283535222 a.u. 7.7154 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 1.16915 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001659 - Magnetic Dipole 0.0000069363 - Total Oscillator Strength 0.0000071022 - - Occ. 3 ag --- Virt. 8 b3g -0.05805 X - Occ. 7 ag --- Virt. 8 b3g -0.99933 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.485871054772 - Excitation energy = 0.283535221750 - Excited state energy = -109.202335833022 - - stored tddft:energy -109.20233583302232 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - Line search: - step= 0.50 grad=-8.1D-05 hess=-1.3D-05 energy= -109.202336 mode=negative - new step= 1.00 predicted energy= -109.202386 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - -------- - 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 -0.61079566 - 2 N 7.0000 0.00000000 0.00000000 0.61079566 - - Atomic Mass - ----------- - - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 21.2261539270 - - 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 1.22159 - - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15423642 1.890 - 2 0.00000000 0.00000000 1.15423642 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.454 angstrom**2 - molecular volume = 39.976 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.257 - SMD-CDS SASA (angstrom**2) = 62.751 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b3u - 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 b3u 12 b2u 13 ag 14 b1u 15 ag - 16 b2g 17 b3g - - Time after variat. SCF: 23.0 - Time prior to 1st pass: 23.0 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4847998645 -1.31D+02 1.51D-04 2.01D-05 23.2 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4848028252 -2.96D-06 4.90D-05 2.44D-06 23.4 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -109.4848031058 -2.81D-07 1.09D-05 2.53D-07 23.6 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -109.4848031384 -3.26D-08 2.50D-07 1.75D-11 23.7 - - - Total DFT energy = -109.484803138426 - One electron energy = -189.806734911701 - Coulomb energy = 72.674880708865 - Exchange-Corr. energy = -13.560881142450 - Nuclear repulsion energy = 21.226153926965 - - COSMO energy = -0.018221720105 - - Numeric. integr. density = 14.000000728920 - - Total iterative time = 0.8s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.491181804690 - total free energy in solvent = -109.491587678470 - polarization energy contribution = -0.000405873780 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484803138426 - G(SMD-CDS) energy contribution = 0.006784540044 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446588D+01 Symmetry=ag - MO Center= -2.3D-19, 1.1D-20, 3.1D-11, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703734 1 N s 15 0.703734 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446542D+01 Symmetry=b1u - MO Center= 5.0D-30, 1.1D-30, -3.1D-11, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.054106D+00 Symmetry=ag - MO Center= 1.5D-15, -1.0D-14, -1.4D-14, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341598 1 N s 16 0.341598 2 N s - 6 0.215560 1 N s 20 0.215560 2 N s - 5 0.205615 1 N pz 19 -0.205615 2 N pz - 1 -0.153499 1 N s 15 -0.153499 2 N s - 9 0.037566 1 N pz 23 -0.037566 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.816100D-01 Symmetry=b1u - MO Center= 4.0D-30, -1.3D-30, 8.6D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471905 1 N s 20 -0.471905 2 N s - 2 0.352495 1 N s 16 -0.352495 2 N s - 5 -0.180956 1 N pz 19 -0.180956 2 N pz - 1 -0.152888 1 N s 15 0.152888 2 N s - 9 -0.065921 1 N pz 23 -0.065921 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.268667D-01 Symmetry=b3u - MO Center= -1.5D-15, 9.9D-32, -1.5D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449907 1 N px 17 0.449907 2 N px - 7 0.254498 1 N px 21 0.254498 2 N px - 13 -0.035364 1 N d 1 27 0.035364 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.268667D-01 Symmetry=b2u - MO Center= -6.5D-31, 1.0D-14, -2.6D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449907 1 N py 18 0.449907 2 N py - 8 0.254498 1 N py 22 0.254498 2 N py - 11 0.035364 1 N d -1 25 -0.035364 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-4.204342D-01 Symmetry=ag - MO Center= 1.6D-17, -5.1D-19, -3.4D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462824 1 N pz 19 -0.462824 2 N pz - 6 -0.304781 1 N s 20 -0.304781 2 N s - 9 0.211010 1 N pz 23 -0.211010 2 N pz - 2 -0.102754 1 N s 16 -0.102754 2 N s - 1 0.058176 1 N s 15 0.058176 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.111556D-02 Symmetry=b3g - MO Center= -4.5D-33, -1.7D-30, -1.2D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509249 1 N py 18 -0.509249 2 N py - 8 0.488602 1 N py 22 -0.488602 2 N py - - Vector 9 Occ=0.000000D+00 E=-7.111556D-02 Symmetry=b2g - MO Center= 5.4D-30, 1.1D-32, -2.0D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509249 1 N px 17 -0.509249 2 N px - 7 0.488602 1 N px 21 -0.488602 2 N px - - Vector 10 Occ=0.000000D+00 E= 3.390422D-01 Symmetry=b1u - MO Center= 7.7D-31, -5.4D-31, 9.5D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.485257 1 N s 20 -2.485257 2 N s - 9 1.894434 1 N pz 23 1.894434 2 N pz - 5 0.315471 1 N pz 19 0.315471 2 N pz - 2 0.245948 1 N s 16 -0.245948 2 N s - 1 -0.109073 1 N s 15 0.109073 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.268648D-01 Symmetry=b2u - MO Center= 5.3D-34, -5.9D-18, 2.7D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662297 1 N py 18 0.662297 2 N py - 8 -0.632826 1 N py 22 -0.632826 2 N py - 11 0.073175 1 N d -1 25 -0.073175 2 N d -1 - - Vector 12 Occ=0.000000D+00 E= 6.268648D-01 Symmetry=b3u - MO Center= -1.4D-17, -5.4D-35, -2.7D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662297 1 N px 17 0.662297 2 N px - 7 -0.632826 1 N px 21 -0.632826 2 N px - 13 -0.073175 1 N d 1 27 0.073175 2 N d 1 - - Vector 13 Occ=0.000000D+00 E= 6.328582D-01 Symmetry=ag - MO Center= -4.1D-18, -2.6D-18, -6.3D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896709 1 N pz 23 -0.896709 2 N pz - 5 -0.530218 1 N pz 19 0.530218 2 N pz - 6 -0.156383 1 N s 20 -0.156383 2 N s - 2 -0.104249 1 N s 16 -0.104249 2 N s - 12 -0.088402 1 N d 0 26 -0.088402 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.865694D-01 Symmetry=b1u - MO Center= -4.8D-30, 2.3D-30, 5.8D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.208572 1 N pz 23 1.208572 2 N pz - 6 0.950324 1 N s 20 -0.950324 2 N s - 5 -0.762540 1 N pz 19 -0.762540 2 N pz - 12 0.152270 1 N d 0 26 -0.152270 2 N d 0 - 2 0.111521 1 N s 16 -0.111521 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207525D-01 Symmetry=ag - MO Center= 1.1D-17, -3.9D-18, 5.5D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039646 1 N s 16 1.039646 2 N s - 6 -0.888466 1 N s 20 -0.888466 2 N s - 5 -0.148013 1 N pz 19 0.148013 2 N pz - 12 0.088364 1 N d 0 26 0.088364 2 N d 0 - 1 -0.053002 1 N s 15 -0.053002 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.372449D-01 Symmetry=b3g - MO Center= 2.0D-32, 2.1D-28, 6.5D-18, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.140531 1 N py 22 -1.140531 2 N py - 4 -0.675442 1 N py 18 0.675442 2 N py - - Vector 17 Occ=0.000000D+00 E= 7.372449D-01 Symmetry=b2g - MO Center= 2.7D-28, 2.4D-32, 3.1D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.140531 1 N px 21 -1.140531 2 N px - 3 -0.675442 1 N px 17 0.675442 2 N px - - Vector 18 Occ=0.000000D+00 E= 1.208836D+00 Symmetry=b1u - MO Center= -7.5D-31, -1.1D-30, -5.2D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.942650 1 N s 20 -4.942650 2 N s - 9 2.392516 1 N pz 23 2.392516 2 N pz - 2 -1.336914 1 N s 16 1.336914 2 N s - 5 -0.100669 1 N pz 19 -0.100669 2 N pz - 12 0.093283 1 N d 0 26 -0.093283 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465930D+00 Symmetry=b2u - MO Center= 1.2D-34, -1.2D-17, -2.7D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605029 1 N d -1 25 -0.605029 2 N d -1 - 4 -0.199290 1 N py 18 -0.199290 2 N py - - Vector 20 Occ=0.000000D+00 E= 1.465930D+00 Symmetry=b3u - MO Center= -1.0D-17, -1.7D-33, -6.7D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605029 1 N d 1 27 -0.605029 2 N d 1 - 3 0.199290 1 N px 17 0.199290 2 N px - - Vector 21 Occ=0.000000D+00 E= 1.491576D+00 Symmetry=b1g - MO Center= 5.9D-32, -2.7D-32, 1.2D-14, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668558 1 N d -2 24 0.668558 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491578D+00 Symmetry=ag - MO Center= -5.4D-33, -1.7D-32, 1.1D-14, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668558 1 N d 2 28 0.668558 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875978D+00 Symmetry=au - MO Center= -6.4D-18, -3.8D-17, -1.2D-14, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753199 1 N d -2 24 -0.753199 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875980D+00 Symmetry=b1u - MO Center= 2.4D-18, 1.7D-18, -1.1D-14, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753199 1 N d 2 28 -0.753199 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.316881D+00 Symmetry=ag - MO Center= 1.3D-31, -8.8D-32, -1.5D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746894 1 N d 0 26 0.746894 2 N d 0 - 2 -0.605019 1 N s 16 -0.605019 2 N s - 9 0.456437 1 N pz 23 -0.456437 2 N pz - 5 -0.385366 1 N pz 19 0.385366 2 N pz - 6 0.259488 1 N s 20 0.259488 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.477238D+00 Symmetry=b3g - MO Center= 6.4D-18, -1.7D-18, 6.0D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.995750 1 N d -1 25 0.995750 2 N d -1 - 8 0.413979 1 N py 22 -0.413979 2 N py - 4 0.102319 1 N py 18 -0.102319 2 N py - - Vector 27 Occ=0.000000D+00 E= 2.477238D+00 Symmetry=b2g - MO Center= -2.4D-18, 3.8D-17, 2.5D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.995750 1 N d 1 27 0.995750 2 N d 1 - 7 -0.413979 1 N px 21 0.413979 2 N px - 3 -0.102319 1 N px 17 0.102319 2 N px - - Vector 28 Occ=0.000000D+00 E= 2.683797D+00 Symmetry=b1u - MO Center= 4.6D-31, 7.2D-31, 1.5D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.219034 1 N s 20 -3.219034 2 N s - 9 1.794592 1 N pz 23 1.794592 2 N pz - 12 1.197074 1 N d 0 26 -1.197074 2 N d 0 - 5 0.730369 1 N pz 19 0.730369 2 N pz - 2 0.076344 1 N s 16 -0.076344 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.311508304669 0.000000000000 0.000000000000 - 0.000000000000 37.311508304669 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.668712 -3.834356 -3.834356 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.668712 -3.834356 -3.834356 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -8.701308 -13.676486 -13.676486 18.651664 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15423642 1.890 - 2 0.00000000 0.00000000 1.15423642 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.454 angstrom**2 - molecular volume = 39.976 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.257 - SMD-CDS SASA (angstrom**2) = 62.751 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b3g -0.420 -0.071 9.505 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484803138426 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3g 0.282441472 a.u. 7.6856 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ 1.16814 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001637 - Magnetic Dipole 0.0000069188 - Total Oscillator Strength 0.0000070826 - - Occ. 3 ag --- Virt. 8 b3g -0.05810 X - Occ. 7 ag --- Virt. 8 b3g -0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484803138426 - Excitation energy = 0.282441471665 - Excited state energy = -109.202361666761 - - stored tddft:energy -109.20236166676115 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_n2_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15423642 1.890 - 2 0.00000000 0.00000000 1.15423642 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.454 angstrom**2 - molecular volume = 39.976 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.257 - SMD-CDS SASA (angstrom**2) = 62.751 - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 25.1s wall: 25.1s - - nroot: 1 -TDDFT Energy Check( 1) = 0.28244147168015 - - -Iterative solution of linear equations - No. of variables 147 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 25.8 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 1.88D-02 25.9 - 2 2 3.16D-03 26.1 - 3 3 7.94D-04 26.2 - 4 4 3.67D-05 26.4 - 5 5 4.09D-07 26.5 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 0.000000 - 1 0 1 0 -0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -7.589927 - 2 1 1 0 0.000000 - 2 1 0 1 -0.000000 - 2 0 2 0 -8.476097 - 2 0 1 1 -0.000000 - 2 0 0 2 -7.536852 - - - No. of electrons (tr(P*S)): 0.1400000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #5 - (1) GS equilibrium total free energy = -109.4915876785 - (2) GS polarization free energy = -0.0004058738 ( -0.0110 eV) - (3) GSRF ES total free energy = -109.2091462068 - (4) GSRF ES polarization free energy = 0.0007308639 ( 0.0199 eV) - (5) GSRF excitation energy (3) - (1) = 0.2824414717 ( 7.6856 eV) - (6) VEM ES total free energy = -109.2000060591 - (7) VEM ES polarization free energy = 0.0001407490 ( 0.0038 eV) - (8) fast polarization component of (7) = -0.0002152415 ( -0.0059 eV) - (9) 1/2 * delV * delQdyn term = -0.0005901149 ( -0.0161 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.2915816193 ( 7.9343 eV) - - VEM vertical excitation energy converged - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N 0.000000 0.000000 -1.154236 -0.000000 0.000000 0.001065 - 2 N 0.000000 0.000000 1.154236 0.000000 -0.000000 -0.001065 - - TDDFT Gradient time cpu: 2.2s wall: 2.2s - no constraints, skipping 0. - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -109.20236167 -6.9D-05 0.00107 0.00107 0.00264 0.00457 27.3 - - - - - 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 1.22159 -0.00107 - - Restricting overall step due to uphill motion. alpha= 0.90 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15480004 1.890 - 2 0.00000000 0.00000000 1.15480004 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.463 angstrom**2 - molecular volume = 39.982 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.758 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b3u - 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 b2u 12 b3u 13 ag 14 b1u 15 ag - 16 b3g 17 b2g - - Time after variat. SCF: 27.4 - Time prior to 1st pass: 27.4 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4845373606 -1.31D+02 3.73D-05 1.22D-06 27.6 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4845375405 -1.80D-07 1.21D-05 1.48D-07 27.8 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -109.4845375574 -1.70D-08 2.68D-06 1.54D-08 28.0 - - - Total DFT energy = -109.484537557425 - One electron energy = -189.786722813274 - Coulomb energy = 72.664918277751 - Exchange-Corr. energy = -13.560336676015 - Nuclear repulsion energy = 21.215794236664 - - COSMO energy = -0.018190582551 - - Numeric. integr. density = 14.000000732766 - - Total iterative time = 0.6s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490918128839 - total free energy in solvent = -109.491322887654 - polarization energy contribution = -0.000404758815 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484537557425 - G(SMD-CDS) energy contribution = 0.006785330229 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446599D+01 Symmetry=ag - MO Center= 9.7D-39, 1.0D-38, -1.1D-17, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446554D+01 Symmetry=b1u - MO Center= -4.3D-37, -3.2D-37, 1.9D-17, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053778D+00 Symmetry=ag - MO Center= -2.6D-18, -6.4D-19, -1.9D-16, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341608 1 N s 16 0.341608 2 N s - 6 0.215708 1 N s 20 0.215708 2 N s - 5 0.205487 1 N pz 19 -0.205487 2 N pz - 1 -0.153480 1 N s 15 -0.153480 2 N s - 9 0.037589 1 N pz 23 -0.037589 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.817604D-01 Symmetry=b1u - MO Center= 1.0D-34, 1.2D-34, 2.4D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471907 1 N s 20 -0.471907 2 N s - 2 0.352576 1 N s 16 -0.352576 2 N s - 5 -0.180804 1 N pz 19 -0.180804 2 N pz - 1 -0.152911 1 N s 15 0.152911 2 N s - 9 -0.065827 1 N pz 23 -0.065827 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.267166D-01 Symmetry=b3u - MO Center= 2.6D-18, -3.4D-35, -1.2D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449891 1 N px 17 0.449891 2 N px - 7 0.254595 1 N px 21 0.254595 2 N px - 13 -0.035346 1 N d 1 27 0.035346 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.267166D-01 Symmetry=b2u - MO Center= -8.4D-34, 6.7D-19, -1.5D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449891 1 N py 18 0.449891 2 N py - 8 0.254595 1 N py 22 0.254595 2 N py - 11 0.035346 1 N d -1 25 -0.035346 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-4.204066D-01 Symmetry=ag - MO Center= 1.5D-19, 1.1D-19, -2.4D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462843 1 N pz 19 -0.462843 2 N pz - 6 -0.304645 1 N s 20 -0.304645 2 N s - 9 0.211077 1 N pz 23 -0.211077 2 N pz - 2 -0.102758 1 N s 16 -0.102758 2 N s - 1 0.058172 1 N s 15 0.058172 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.134135D-02 Symmetry=b3g - MO Center= -5.0D-33, -2.4D-33, 2.4D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509261 1 N py 18 -0.509261 2 N py - 8 0.488306 1 N py 22 -0.488306 2 N py - - Vector 9 Occ=0.000000D+00 E=-7.134135D-02 Symmetry=b2g - MO Center= 4.2D-34, 7.7D-35, 2.1D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509261 1 N px 17 -0.509261 2 N px - 7 0.488306 1 N px 21 -0.488306 2 N px - - Vector 10 Occ=0.000000D+00 E= 3.385581D-01 Symmetry=b1u - MO Center= -2.7D-16, 2.1D-16, -1.9D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.478510 1 N s 20 -2.478510 2 N s - 9 1.890629 1 N pz 23 1.890629 2 N pz - 5 0.316441 1 N pz 19 0.316441 2 N pz - 2 0.245944 1 N s 16 -0.245944 2 N s - 1 -0.109054 1 N s 15 0.109054 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269290D-01 Symmetry=b2u - MO Center= 4.1D-33, 5.4D-20, 6.6D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662428 1 N py 18 0.662428 2 N py - 8 -0.632849 1 N py 22 -0.632849 2 N py - 11 0.073101 1 N d -1 25 -0.073101 2 N d -1 - - Vector 12 Occ=0.000000D+00 E= 6.269290D-01 Symmetry=b3u - MO Center= -6.6D-20, 1.6D-33, 1.1D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662428 1 N px 17 0.662428 2 N px - 7 -0.632849 1 N px 21 -0.632849 2 N px - 13 -0.073101 1 N d 1 27 0.073101 2 N d 1 - - Vector 13 Occ=0.000000D+00 E= 6.330309D-01 Symmetry=ag - MO Center= -3.2D-18, 6.7D-19, -1.0D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896417 1 N pz 23 -0.896417 2 N pz - 5 -0.530545 1 N pz 19 0.530545 2 N pz - 6 -0.157049 1 N s 20 -0.157049 2 N s - 2 -0.103363 1 N s 16 -0.103363 2 N s - 12 -0.088478 1 N d 0 26 -0.088478 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.861225D-01 Symmetry=b1u - MO Center= 1.6D-14, -2.0D-14, 2.7D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.211375 1 N pz 23 1.211375 2 N pz - 6 0.953624 1 N s 20 -0.953624 2 N s - 5 -0.762168 1 N pz 19 -0.762168 2 N pz - 12 0.152066 1 N d 0 26 -0.152066 2 N d 0 - 2 0.111529 1 N s 16 -0.111529 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207492D-01 Symmetry=ag - MO Center= 6.6D-20, 1.1D-19, -1.5D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039746 1 N s 16 1.039746 2 N s - 6 -0.888420 1 N s 20 -0.888420 2 N s - 5 -0.147406 1 N pz 19 0.147406 2 N pz - 12 0.088513 1 N d 0 26 0.088513 2 N d 0 - 1 -0.052996 1 N s 15 -0.052996 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371801D-01 Symmetry=b2g - MO Center= -1.5D-14, 2.3D-30, 2.3D-18, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.140176 1 N px 21 -1.140176 2 N px - 3 -0.675399 1 N px 17 0.675399 2 N px - - Vector 17 Occ=0.000000D+00 E= 7.371801D-01 Symmetry=b3g - MO Center= -2.9D-30, 2.0D-14, -3.8D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.140176 1 N py 22 -1.140176 2 N py - 4 -0.675399 1 N py 18 0.675399 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.208532D+00 Symmetry=b1u - MO Center= 9.9D-31, 7.0D-31, 1.0D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.936224 1 N s 20 -4.936224 2 N s - 9 2.389999 1 N pz 23 2.389999 2 N pz - 2 -1.336793 1 N s 16 1.336793 2 N s - 5 -0.100553 1 N pz 19 -0.100553 2 N pz - 12 0.092929 1 N d 0 26 -0.092929 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465589D+00 Symmetry=b3u - MO Center= 3.1D-18, 1.5D-34, -4.3D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605086 1 N d 1 27 -0.605086 2 N d 1 - 3 0.198954 1 N px 17 0.198954 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.465589D+00 Symmetry=b2u - MO Center= -3.5D-34, -9.7D-19, 1.0D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605086 1 N d -1 25 -0.605086 2 N d -1 - 4 -0.198954 1 N py 18 -0.198954 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.491779D+00 Symmetry=b1g - MO Center= -2.5D-32, 6.4D-33, 3.0D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668631 1 N d -2 24 0.668631 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491781D+00 Symmetry=ag - MO Center= 2.4D-32, -2.7D-32, 3.8D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668631 1 N d 2 28 0.668631 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875670D+00 Symmetry=au - MO Center= 4.1D-18, 4.5D-18, -3.0D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753093 1 N d -2 24 -0.753093 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875672D+00 Symmetry=b1u - MO Center= -2.1D-18, 3.7D-20, -3.8D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753093 1 N d 2 28 -0.753093 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315931D+00 Symmetry=ag - MO Center= 2.1D-31, -1.4D-30, -3.6D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746486 1 N d 0 26 0.746486 2 N d 0 - 2 -0.604502 1 N s 16 -0.604502 2 N s - 9 0.455978 1 N pz 23 -0.455978 2 N pz - 5 -0.385423 1 N pz 19 0.385423 2 N pz - 6 0.259275 1 N s 20 0.259275 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476620D+00 Symmetry=b3g - MO Center= -4.1D-18, -9.9D-19, -1.9D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.995243 1 N d -1 25 0.995243 2 N d -1 - 8 0.413655 1 N py 22 -0.413655 2 N py - 4 0.101784 1 N py 18 -0.101784 2 N py - - Vector 27 Occ=0.000000D+00 E= 2.476620D+00 Symmetry=b2g - MO Center= -2.2D-18, -4.5D-18, -2.2D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.995243 1 N d 1 27 0.995243 2 N d 1 - 7 -0.413655 1 N px 21 0.413655 2 N px - 3 -0.101784 1 N px 17 0.101784 2 N px - - Vector 28 Occ=0.000000D+00 E= 2.683395D+00 Symmetry=b1u - MO Center= 2.7D-31, -3.6D-31, 2.9D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.216915 1 N s 20 -3.216915 2 N s - 9 1.794171 1 N pz 23 1.794171 2 N pz - 12 1.196907 1 N d 0 26 -1.196907 2 N d 0 - 5 0.728944 1 N pz 19 0.728944 2 N pz - 2 0.074546 1 N s 16 -0.074546 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.347955683373 0.000000000000 0.000000000000 - 0.000000000000 37.347955683373 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -7.669823 -3.834912 -3.834912 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.669823 -3.834912 -3.834912 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -8.701248 -13.685566 -13.685566 18.669884 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15480004 1.890 - 2 0.00000000 0.00000000 1.15480004 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.463 angstrom**2 - molecular volume = 39.982 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.758 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b3g -0.420 -0.071 9.499 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484537557425 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3g 0.282172301 a.u. 7.6783 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 1.16789 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001632 - Magnetic Dipole 0.0000069145 - Total Oscillator Strength 0.0000070777 - - Occ. 3 ag --- Virt. 8 b3g -0.05811 X - Occ. 7 ag --- Virt. 8 b3g -0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484537557425 - Excitation energy = 0.282172301266 - Excited state energy = -109.202365256159 - - stored tddft:energy -109.20236525615877 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - Line search: - step= 0.90 grad=-1.3D-06 hess=-2.9D-06 energy= -109.202365 mode=negative - new step= 1.80 predicted energy= -109.202374 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - -------- - 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 -0.61139216 - 2 N 7.0000 0.00000000 0.00000000 0.61139216 - - Atomic Mass - ----------- - - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 21.2054446538 - - 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 1.22278 - - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15536365 1.890 - 2 0.00000000 0.00000000 1.15536365 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.472 angstrom**2 - molecular volume = 39.987 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.765 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b3u - 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 b2u 12 b3u 13 ag 14 b1u 15 ag - 16 b2g 17 b3g - - Time after variat. SCF: 29.3 - Time prior to 1st pass: 29.3 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4842709769 -1.31D+02 3.73D-05 1.22D-06 29.6 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4842711568 -1.80D-07 1.20D-05 1.47D-07 29.7 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -109.4842711736 -1.69D-08 2.68D-06 1.54D-08 29.9 - - - Total DFT energy = -109.484271173625 - One electron energy = -189.766390083180 - Coulomb energy = 72.654583488342 - Exchange-Corr. energy = -13.559747905138 - Nuclear repulsion energy = 21.205444653784 - - COSMO energy = -0.018161327433 - - Numeric. integr. density = 14.000000736281 - - Total iterative time = 0.6s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490653588168 - total free energy in solvent = -109.491057294040 - polarization energy contribution = -0.000403705871 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484271173625 - G(SMD-CDS) energy contribution = 0.006786120415 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446611D+01 Symmetry=ag - MO Center= -4.0D-21, -5.6D-21, 6.4D-14, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446566D+01 Symmetry=b1u - MO Center= -4.1D-21, -5.8D-21, -6.4D-14, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053451D+00 Symmetry=ag - MO Center= 9.7D-33, 1.3D-32, -2.9D-17, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341618 1 N s 16 0.341618 2 N s - 6 0.215856 1 N s 20 0.215856 2 N s - 5 0.205358 1 N pz 19 -0.205358 2 N pz - 1 -0.153460 1 N s 15 -0.153460 2 N s - 9 0.037613 1 N pz 23 -0.037613 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.819109D-01 Symmetry=b1u - MO Center= -5.9D-19, -1.8D-18, 3.7D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471908 1 N s 20 -0.471908 2 N s - 2 0.352656 1 N s 16 -0.352656 2 N s - 5 -0.180652 1 N pz 19 -0.180652 2 N pz - 1 -0.152934 1 N s 15 0.152934 2 N s - 9 -0.065733 1 N pz 23 -0.065733 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.265668D-01 Symmetry=b3u - MO Center= 1.6D-21, -4.9D-34, 3.2D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449875 1 N px 17 0.449875 2 N px - 7 0.254692 1 N px 21 0.254692 2 N px - 13 -0.035327 1 N d 1 27 0.035327 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.265668D-01 Symmetry=b2u - MO Center= 1.3D-34, 2.1D-21, -5.0D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449875 1 N py 18 0.449875 2 N py - 8 0.254692 1 N py 22 0.254692 2 N py - 11 0.035327 1 N d -1 25 -0.035327 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-4.203790D-01 Symmetry=ag - MO Center= 3.0D-33, -1.4D-33, -4.6D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462862 1 N pz 19 -0.462862 2 N pz - 6 -0.304510 1 N s 20 -0.304510 2 N s - 9 0.211143 1 N pz 23 -0.211143 2 N pz - 2 -0.102763 1 N s 16 -0.102763 2 N s - 1 0.058168 1 N s 15 0.058168 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.156705D-02 Symmetry=b2g - MO Center= 6.1D-19, -1.6D-35, -7.3D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509273 1 N px 17 -0.509273 2 N px - 7 0.488010 1 N px 21 -0.488010 2 N px - - Vector 9 Occ=0.000000D+00 E=-7.156705D-02 Symmetry=b3g - MO Center= 2.4D-33, 1.7D-18, -3.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509273 1 N py 18 -0.509273 2 N py - 8 0.488010 1 N py 22 -0.488010 2 N py - - Vector 10 Occ=0.000000D+00 E= 3.380729D-01 Symmetry=b1u - MO Center= -1.5D-18, -2.0D-18, 5.7D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.471775 1 N s 20 -2.471775 2 N s - 9 1.886826 1 N pz 23 1.886826 2 N pz - 5 0.317409 1 N pz 19 0.317409 2 N pz - 2 0.245938 1 N s 16 -0.245938 2 N s - 1 -0.109035 1 N s 15 0.109035 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269929D-01 Symmetry=b3u - MO Center= 2.2D-21, 4.4D-34, -2.6D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662558 1 N px 17 0.662558 2 N px - 7 -0.632873 1 N px 21 -0.632873 2 N px - 13 -0.073027 1 N d 1 27 0.073027 2 N d 1 - - Vector 12 Occ=0.000000D+00 E= 6.269929D-01 Symmetry=b2u - MO Center= -3.5D-34, 3.2D-21, -3.0D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662558 1 N py 18 0.662558 2 N py - 8 -0.632873 1 N py 22 -0.632873 2 N py - 11 0.073027 1 N d -1 25 -0.073027 2 N d -1 - - Vector 13 Occ=0.000000D+00 E= 6.332035D-01 Symmetry=ag - MO Center= 8.9D-18, 1.4D-17, -1.6D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896125 1 N pz 23 -0.896125 2 N pz - 5 -0.530871 1 N pz 19 0.530871 2 N pz - 6 -0.157718 1 N s 20 -0.157718 2 N s - 2 -0.102473 1 N s 16 -0.102473 2 N s - 12 -0.088554 1 N d 0 26 -0.088554 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.856775D-01 Symmetry=b1u - MO Center= -3.4D-18, -1.1D-17, 1.6D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.214163 1 N pz 23 1.214163 2 N pz - 6 0.956894 1 N s 20 -0.956894 2 N s - 5 -0.761794 1 N pz 19 -0.761794 2 N pz - 12 0.151862 1 N d 0 26 -0.151862 2 N d 0 - 2 0.111539 1 N s 16 -0.111539 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207459D-01 Symmetry=ag - MO Center= -2.5D-33, 1.5D-33, -2.9D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039846 1 N s 16 1.039846 2 N s - 6 -0.888373 1 N s 20 -0.888373 2 N s - 5 -0.146797 1 N pz 19 0.146797 2 N pz - 12 0.088662 1 N d 0 26 0.088662 2 N d 0 - 1 -0.052989 1 N s 15 -0.052989 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371154D-01 Symmetry=b2g - MO Center= 5.0D-18, -1.1D-33, -1.4D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.139821 1 N px 21 -1.139821 2 N px - 3 -0.675356 1 N px 17 0.675356 2 N px - - Vector 17 Occ=0.000000D+00 E= 7.371154D-01 Symmetry=b3g - MO Center= -7.3D-35, 1.2D-17, -1.1D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.139821 1 N py 22 -1.139821 2 N py - 4 -0.675356 1 N py 18 0.675356 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.208228D+00 Symmetry=b1u - MO Center= -1.9D-31, 4.2D-32, 7.9D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.929809 1 N s 20 -4.929809 2 N s - 9 2.387485 1 N pz 23 2.387485 2 N pz - 2 -1.336671 1 N s 16 1.336671 2 N s - 5 -0.100437 1 N pz 19 -0.100437 2 N pz - 12 0.092577 1 N d 0 26 -0.092577 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465248D+00 Symmetry=b3u - MO Center= -8.9D-18, -3.2D-34, -1.3D-16, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605143 1 N d 1 27 -0.605143 2 N d 1 - 3 0.198619 1 N px 17 0.198619 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.465248D+00 Symmetry=b2u - MO Center= 1.2D-34, -1.4D-17, 5.6D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605143 1 N d -1 25 -0.605143 2 N d -1 - 4 -0.198619 1 N py 18 -0.198619 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.491982D+00 Symmetry=b1g - MO Center= -2.2D-34, 1.1D-33, 6.5D-16, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668705 1 N d -2 24 0.668705 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491984D+00 Symmetry=ag - MO Center= -6.0D-34, -2.7D-33, 2.0D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668705 1 N d 2 28 0.668705 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875363D+00 Symmetry=au - MO Center= -2.6D-17, 2.7D-17, -4.9D-16, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.752988 1 N d -2 24 -0.752988 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875365D+00 Symmetry=b1u - MO Center= 5.5D-18, 6.8D-18, -1.8D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.752988 1 N d 2 28 -0.752988 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.314979D+00 Symmetry=ag - MO Center= -1.6D-30, 1.5D-31, -7.7D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746079 1 N d 0 26 0.746079 2 N d 0 - 2 -0.603984 1 N s 16 -0.603984 2 N s - 9 0.455519 1 N pz 23 -0.455519 2 N pz - 5 -0.385479 1 N pz 19 0.385479 2 N pz - 6 0.259062 1 N s 20 0.259062 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476001D+00 Symmetry=b2g - MO Center= -5.7D-18, -2.7D-17, 2.6D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.994737 1 N d 1 27 0.994737 2 N d 1 - 7 -0.413330 1 N px 21 0.413330 2 N px - 3 -0.101251 1 N px 17 0.101251 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.476001D+00 Symmetry=b3g - MO Center= 2.6D-17, -5.9D-18, -1.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.994737 1 N d -1 25 0.994737 2 N d -1 - 8 0.413330 1 N py 22 -0.413330 2 N py - 4 0.101251 1 N py 18 -0.101251 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.682995D+00 Symmetry=b1u - MO Center= -1.2D-34, 9.5D-34, 7.8D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.214795 1 N s 20 -3.214795 2 N s - 9 1.793748 1 N pz 23 1.793748 2 N pz - 12 1.196740 1 N d 0 26 -1.196740 2 N d 0 - 5 0.727520 1 N pz 19 0.727520 2 N pz - 2 0.072751 1 N s 16 -0.072751 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.384420855020 0.000000000000 0.000000000000 - 0.000000000000 37.384420855020 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.670933 -3.835466 -3.835466 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.670933 -3.835466 -3.835466 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -8.701183 -13.694648 -13.694648 18.688112 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15536365 1.890 - 2 0.00000000 0.00000000 1.15536365 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.472 angstrom**2 - molecular volume = 39.987 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.765 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b2g -0.420 -0.072 9.492 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484271173625 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2g 0.281903304 a.u. 7.6710 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 1.16764 - Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001626 - Magnetic Dipole 0.0000069102 - Total Oscillator Strength 0.0000070729 - - Occ. 3 ag --- Virt. 8 b2g -0.05813 X - Occ. 7 ag --- Virt. 8 b2g -0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484271173625 - Excitation energy = 0.281903303838 - Excited state energy = -109.202367869787 - - stored tddft:energy -109.20236786978698 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_n2_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15536365 1.890 - 2 0.00000000 0.00000000 1.15536365 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.472 angstrom**2 - molecular volume = 39.987 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.765 - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 31.2s wall: 31.2s - - nroot: 1 -TDDFT Energy Check( 1) = 0.28190330385314 - - -Iterative solution of linear equations - No. of variables 147 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 31.9 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 1.88D-02 32.1 - 2 2 3.15D-03 32.2 - 3 3 7.92D-04 32.4 - 4 4 3.68D-05 32.5 - 5 5 4.09D-07 32.7 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 0.000000 - 1 0 1 0 0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -8.478144 - 2 1 1 0 0.000000 - 2 1 0 1 -0.000000 - 2 0 2 0 -7.592323 - 2 0 1 1 -0.000000 - 2 0 0 2 -7.535286 - - - No. of electrons (tr(P*S)): 0.1400000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #6 - (1) GS equilibrium total free energy = -109.4910572940 - (2) GS polarization free energy = -0.0004037059 ( -0.0110 eV) - (3) GSRF ES total free energy = -109.2091539902 - (4) GSRF ES polarization free energy = 0.0007306498 ( 0.0199 eV) - (5) GSRF excitation energy (3) - (1) = 0.2819033038 ( 7.6710 eV) - (6) VEM ES total free energy = -109.1994754211 - (7) VEM ES polarization free energy = 0.0001402813 ( 0.0038 eV) - (8) fast polarization component of (7) = -0.0002156049 ( -0.0059 eV) - (9) 1/2 * delV * delQdyn term = -0.0005903686 ( -0.0161 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.2915818730 ( 7.9344 eV) - - VEM vertical excitation energy converged - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N 0.000000 0.000000 -1.155364 -0.000000 -0.000000 -0.000811 - 2 N 0.000000 0.000000 1.155364 0.000000 -0.000000 0.000811 - - TDDFT Gradient time cpu: 2.2s wall: 2.2s - no constraints, skipping 0. - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -109.20236787 -6.2D-06 0.00081 0.00081 0.00065 0.00113 33.5 - 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 1.22278 0.00081 - - Restricting overall step due to uphill motion. alpha= 0.90 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15492511 1.890 - 2 0.00000000 0.00000000 1.15492511 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.465 angstrom**2 - molecular volume = 39.983 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.760 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b3u 12 b2u 13 ag 14 b1u 15 ag - 16 b2g 17 b3g - - Time after variat. SCF: 33.5 - Time prior to 1st pass: 33.6 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4844783969 -1.31D+02 2.90D-05 7.39D-07 33.8 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4844785056 -1.09D-07 9.39D-06 8.94D-08 34.0 - - - Total DFT energy = -109.484478505635 - One electron energy = -189.782679815014 - Coulomb energy = 72.663153275009 - Exchange-Corr. energy = -13.560270463345 - Nuclear repulsion energy = 21.213496752602 - - COSMO energy = -0.018178254887 - - Numeric. integr. density = 14.000000733564 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490859670071 - total free energy in solvent = -109.491264011210 - polarization energy contribution = -0.000404341139 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484478505635 - G(SMD-CDS) energy contribution = 0.006785505575 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446597D+01 Symmetry=ag - MO Center= -6.6D-39, 2.7D-39, 1.5D-16, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446551D+01 Symmetry=b1u - MO Center= 3.6D-20, 2.2D-20, -1.2D-16, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053675D+00 Symmetry=ag - MO Center= -1.4D-30, -5.0D-30, -1.2D-15, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341607 1 N s 16 0.341607 2 N s - 6 0.215747 1 N s 20 0.215747 2 N s - 5 0.205453 1 N pz 19 -0.205453 2 N pz - 1 -0.153476 1 N s 15 -0.153476 2 N s - 9 0.037594 1 N pz 23 -0.037594 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.817750D-01 Symmetry=b1u - MO Center= -2.3D-33, -3.1D-33, -1.4D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471911 1 N s 20 -0.471911 2 N s - 2 0.352590 1 N s 16 -0.352590 2 N s - 5 -0.180768 1 N pz 19 -0.180768 2 N pz - 1 -0.152916 1 N s 15 0.152916 2 N s - 9 -0.065808 1 N pz 23 -0.065808 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266596D-01 Symmetry=b3u - MO Center= -2.3D-31, 4.9D-34, 1.4D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449881 1 N px 17 0.449881 2 N px - 7 0.254623 1 N px 21 0.254623 2 N px - 13 -0.035340 1 N d 1 27 0.035340 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.266596D-01 Symmetry=b2u - MO Center= 1.1D-34, -7.7D-31, 1.1D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449881 1 N py 18 0.449881 2 N py - 8 0.254623 1 N py 22 0.254623 2 N py - 11 0.035340 1 N d -1 25 -0.035340 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-4.203782D-01 Symmetry=ag - MO Center= 3.5D-16, -3.5D-16, 2.5D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462845 1 N pz 19 -0.462845 2 N pz - 6 -0.304616 1 N s 20 -0.304616 2 N s - 9 0.211099 1 N pz 23 -0.211099 2 N pz - 2 -0.102754 1 N s 16 -0.102754 2 N s - 1 0.058169 1 N s 15 0.058169 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.136946D-02 Symmetry=b3g - MO Center= 2.8D-32, -2.5D-20, 1.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509253 1 N py 18 -0.509253 2 N py - 8 0.488256 1 N py 22 -0.488256 2 N py - - Vector 9 Occ=0.000000D+00 E=-7.136946D-02 Symmetry=b2g - MO Center= -8.4D-22, -6.4D-32, -1.2D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509253 1 N px 17 -0.509253 2 N px - 7 0.488256 1 N px 21 -0.488256 2 N px - - Vector 10 Occ=0.000000D+00 E= 3.384662D-01 Symmetry=b1u - MO Center= -5.2D-33, 6.7D-33, -3.2D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.477083 1 N s 20 -2.477083 2 N s - 9 1.889842 1 N pz 23 1.889842 2 N pz - 5 0.316629 1 N pz 19 0.316629 2 N pz - 2 0.245935 1 N s 16 -0.245935 2 N s - 1 -0.109050 1 N s 15 0.109050 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269600D-01 Symmetry=b2u - MO Center= 2.8D-33, 7.0D-18, 4.7D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662461 1 N py 18 0.662461 2 N py - 8 -0.632852 1 N py 22 -0.632852 2 N py - 11 0.073085 1 N d -1 25 -0.073085 2 N d -1 - - Vector 12 Occ=0.000000D+00 E= 6.269600D-01 Symmetry=b3u - MO Center= 6.8D-18, 2.6D-33, -9.5D-18, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662461 1 N px 17 0.662461 2 N px - 7 -0.632852 1 N px 21 -0.632852 2 N px - 13 -0.073085 1 N d 1 27 0.073085 2 N d 1 - - Vector 13 Occ=0.000000D+00 E= 6.330826D-01 Symmetry=ag - MO Center= 3.6D-20, 2.0D-20, -7.6D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896352 1 N pz 23 -0.896352 2 N pz - 5 -0.530625 1 N pz 19 0.530625 2 N pz - 6 -0.157215 1 N s 20 -0.157215 2 N s - 2 -0.103143 1 N s 16 -0.103143 2 N s - 12 -0.088492 1 N d 0 26 -0.088492 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.860454D-01 Symmetry=b1u - MO Center= 1.3D-17, 5.2D-18, 7.2D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.211927 1 N pz 23 1.211927 2 N pz - 6 0.954257 1 N s 20 -0.954257 2 N s - 5 -0.762092 1 N pz 19 -0.762092 2 N pz - 12 0.152026 1 N d 0 26 -0.152026 2 N d 0 - 2 0.111533 1 N s 16 -0.111533 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207636D-01 Symmetry=ag - MO Center= -2.3D-17, -2.3D-18, -3.4D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039772 1 N s 16 1.039772 2 N s - 6 -0.888405 1 N s 20 -0.888405 2 N s - 5 -0.147259 1 N pz 19 0.147259 2 N pz - 12 0.088548 1 N d 0 26 0.088548 2 N d 0 - 1 -0.052994 1 N s 15 -0.052994 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371813D-01 Symmetry=b3g - MO Center= 3.7D-33, -4.9D-18, -1.3D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.140091 1 N py 22 -1.140091 2 N py - 4 -0.675397 1 N py 18 0.675397 2 N py - - Vector 17 Occ=0.000000D+00 E= 7.371813D-01 Symmetry=b2g - MO Center= -1.4D-17, -6.3D-34, -1.3D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.140091 1 N px 21 -1.140091 2 N px - 3 -0.675397 1 N px 17 0.675397 2 N px - - Vector 18 Occ=0.000000D+00 E= 1.208479D+00 Symmetry=b1u - MO Center= -2.0D-19, -3.2D-20, 5.9D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.934796 1 N s 20 -4.934796 2 N s - 9 2.389439 1 N pz 23 2.389439 2 N pz - 2 -1.336768 1 N s 16 1.336768 2 N s - 5 -0.100531 1 N pz 19 -0.100531 2 N pz - 12 0.092857 1 N d 0 26 -0.092857 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465535D+00 Symmetry=b2u - MO Center= 5.8D-33, 3.5D-16, 2.3D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605098 1 N d -1 25 -0.605098 2 N d -1 - 4 -0.198879 1 N py 18 -0.198879 2 N py - - Vector 20 Occ=0.000000D+00 E= 1.465535D+00 Symmetry=b3u - MO Center= -3.3D-16, -3.6D-33, -1.1D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605098 1 N d 1 27 -0.605098 2 N d 1 - 3 0.198879 1 N px 17 0.198879 2 N px - - Vector 21 Occ=0.000000D+00 E= 1.491845D+00 Symmetry=b1g - MO Center= -5.7D-33, 1.7D-32, 4.4D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668648 1 N d -2 24 0.668648 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491847D+00 Symmetry=ag - MO Center= 7.6D-33, 2.4D-32, 3.5D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668648 1 N d 2 28 0.668648 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875622D+00 Symmetry=au - MO Center= 2.4D-17, -1.2D-17, -4.3D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753070 1 N d -2 24 -0.753070 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875624D+00 Symmetry=b1u - MO Center= -2.1D-17, -5.1D-17, -3.5D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753070 1 N d 2 28 -0.753070 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315742D+00 Symmetry=ag - MO Center= -4.1D-30, 4.3D-30, -3.5D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746396 1 N d 0 26 0.746396 2 N d 0 - 2 -0.604386 1 N s 16 -0.604386 2 N s - 9 0.455875 1 N pz 23 -0.455875 2 N pz - 5 -0.385434 1 N pz 19 0.385434 2 N pz - 6 0.259227 1 N s 20 0.259227 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476502D+00 Symmetry=b2g - MO Center= 2.2D-17, 1.2D-17, -4.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.995131 1 N d 1 27 0.995131 2 N d 1 - 7 -0.413581 1 N px 21 0.413581 2 N px - 3 -0.101668 1 N px 17 0.101668 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.476502D+00 Symmetry=b3g - MO Center= -2.4D-17, 5.0D-17, 5.8D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.995131 1 N d -1 25 0.995131 2 N d -1 - 8 0.413581 1 N py 22 -0.413581 2 N py - 4 0.101668 1 N py 18 -0.101668 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.683328D+00 Symmetry=b1u - MO Center= -6.6D-33, 2.5D-32, 3.3D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.216425 1 N s 20 -3.216425 2 N s - 9 1.794066 1 N pz 23 1.794066 2 N pz - 12 1.196869 1 N d 0 26 -1.196869 2 N d 0 - 5 0.728632 1 N pz 19 0.728632 2 N pz - 2 0.074152 1 N s 16 -0.074152 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.356045908241 0.000000000000 0.000000000000 - 0.000000000000 37.356045908241 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -7.670185 -3.835093 -3.835093 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.670185 -3.835093 -3.835093 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -8.701401 -13.687665 -13.687665 18.673928 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15492511 1.890 - 2 0.00000000 0.00000000 1.15492511 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.465 angstrom**2 - molecular volume = 39.983 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.760 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b3g -0.420 -0.071 9.497 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.3 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.3 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484478505635 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3g 0.282112384 a.u. 7.6767 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ 1.16785 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001631 - Magnetic Dipole 0.0000069137 - Total Oscillator Strength 0.0000070767 - - Occ. 3 ag --- Virt. 8 b3g -0.05812 X - Occ. 7 ag --- Virt. 8 b3g -0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484478505635 - Excitation energy = 0.282112383757 - Excited state energy = -109.202366121878 - - stored tddft:energy -109.20236612187798 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - Line search: - step= 0.90 grad=-7.9D-07 hess= 3.0D-06 energy= -109.202366 mode=bracket - new step= 0.13 predicted energy= -109.202368 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - -------- - Step 4 - -------- - - - 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 -0.61135860 - 2 N 7.0000 0.00000000 0.00000000 0.61135860 - - Atomic Mass - ----------- - - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 21.2066088088 - - 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 1.22272 - - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15530023 1.890 - 2 0.00000000 0.00000000 1.15530023 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.471 angstrom**2 - molecular volume = 39.986 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.765 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b3u - 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 b2u 12 b3u 13 ag 14 b1u 15 ag - 16 b3g 17 b2g - - Time after variat. SCF: 35.4 - Time prior to 1st pass: 35.4 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4843011155 -1.31D+02 2.34D-05 4.62D-07 35.6 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4843011874 -7.19D-08 6.70D-06 3.82D-08 35.8 - - - Total DFT energy = -109.484301187432 - One electron energy = -189.767827388580 - Coulomb energy = 72.654788659982 - Exchange-Corr. energy = -13.559699636462 - Nuclear repulsion energy = 21.206608808828 - - COSMO energy = -0.018171631199 - - Numeric. integr. density = 14.000000735937 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490683173989 - total free energy in solvent = -109.491087218925 - polarization energy contribution = -0.000404044936 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484301187432 - G(SMD-CDS) energy contribution = 0.006786031494 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446614D+01 Symmetry=ag - MO Center= -6.1D-20, -1.9D-19, 8.4D-12, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446569D+01 Symmetry=b1u - MO Center= 3.6D-31, 2.3D-30, -8.4D-12, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053513D+00 Symmetry=ag - MO Center= 2.4D-35, -2.9D-35, 4.3D-18, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341619 1 N s 16 0.341619 2 N s - 6 0.215835 1 N s 20 0.215835 2 N s - 5 0.205378 1 N pz 19 -0.205378 2 N pz - 1 -0.153462 1 N s 15 -0.153462 2 N s - 9 0.037610 1 N pz 23 -0.037610 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.819100D-01 Symmetry=b1u - MO Center= 1.0D-16, -2.7D-16, 5.0D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471906 1 N s 20 -0.471906 2 N s - 2 0.352651 1 N s 16 -0.352651 2 N s - 5 -0.180671 1 N pz 19 -0.180671 2 N pz - 1 -0.152932 1 N s 15 0.152932 2 N s - 9 -0.065741 1 N pz 23 -0.065741 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266035D-01 Symmetry=b2u - MO Center= 1.4D-32, 7.0D-20, 3.0D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449882 1 N py 18 0.449882 2 N py - 8 0.254676 1 N py 22 0.254676 2 N py - 11 0.035331 1 N d -1 25 -0.035331 2 N d -1 - - Vector 6 Occ=2.000000D+00 E=-4.266035D-01 Symmetry=b3u - MO Center= 2.9D-20, -1.3D-32, 9.0D-18, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449882 1 N px 17 0.449882 2 N px - 7 0.254676 1 N px 21 0.254676 2 N px - 13 -0.035331 1 N d 1 27 0.035331 2 N d 1 - - Vector 7 Occ=2.000000D+00 E=-4.204007D-01 Symmetry=ag - MO Center= 2.2D-31, 4.3D-31, -5.6D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462861 1 N pz 19 -0.462861 2 N pz - 6 -0.304524 1 N s 20 -0.304524 2 N s - 9 0.211129 1 N pz 23 -0.211129 2 N pz - 2 -0.102767 1 N s 16 -0.102767 2 N s - 1 0.058170 1 N s 15 0.058170 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.156015D-02 Symmetry=b2g - MO Center= -9.7D-17, 4.5D-34, -6.4D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509280 1 N px 17 -0.509280 2 N px - 7 0.488030 1 N px 21 -0.488030 2 N px - - Vector 9 Occ=0.000000D+00 E=-7.156015D-02 Symmetry=b3g - MO Center= -1.3D-33, 2.7D-16, -1.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509280 1 N py 18 -0.509280 2 N py - 8 0.488030 1 N py 22 -0.488030 2 N py - - Vector 10 Occ=0.000000D+00 E= 3.381141D-01 Symmetry=b1u - MO Center= 1.4D-32, 5.6D-33, 1.5D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.472472 1 N s 20 -2.472472 2 N s - 9 1.887205 1 N pz 23 1.887205 2 N pz - 5 0.317323 1 N pz 19 0.317323 2 N pz - 2 0.245945 1 N s 16 -0.245945 2 N s - 1 -0.109037 1 N s 15 0.109037 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269717D-01 Symmetry=b3u - MO Center= 3.5D-20, 1.1D-34, 6.7D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662540 1 N px 17 0.662540 2 N px - 7 -0.632873 1 N px 21 -0.632873 2 N px - 13 -0.073034 1 N d 1 27 0.073034 2 N d 1 - - Vector 12 Occ=0.000000D+00 E= 6.269717D-01 Symmetry=b2u - MO Center= -8.8D-35, 1.1D-19, 1.2D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662540 1 N py 18 0.662540 2 N py - 8 -0.632873 1 N py 22 -0.632873 2 N py - 11 0.073034 1 N d -1 25 -0.073034 2 N d -1 - - Vector 13 Occ=0.000000D+00 E= 6.331729D-01 Symmetry=ag - MO Center= -8.2D-18, 2.7D-18, 5.1D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896159 1 N pz 23 -0.896159 2 N pz - 5 -0.530828 1 N pz 19 0.530828 2 N pz - 6 -0.157628 1 N s 20 -0.157628 2 N s - 2 -0.102593 1 N s 16 -0.102593 2 N s - 12 -0.088547 1 N d 0 26 -0.088547 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.857092D-01 Symmetry=b1u - MO Center= -1.9D-17, -2.0D-18, -4.5D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.213908 1 N pz 23 1.213908 2 N pz - 6 0.956609 1 N s 20 -0.956609 2 N s - 5 -0.761830 1 N pz 19 -0.761830 2 N pz - 12 0.151881 1 N d 0 26 -0.151881 2 N d 0 - 2 0.111537 1 N s 16 -0.111537 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207334D-01 Symmetry=ag - MO Center= -7.7D-18, -2.2D-18, 1.9D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039831 1 N s 16 1.039831 2 N s - 6 -0.888383 1 N s 20 -0.888383 2 N s - 5 -0.146875 1 N pz 19 0.146875 2 N pz - 12 0.088644 1 N d 0 26 0.088644 2 N d 0 - 1 -0.052989 1 N s 15 -0.052989 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371096D-01 Symmetry=b2g - MO Center= 1.1D-17, -2.4D-32, 2.3D-18, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.139866 1 N px 21 -1.139866 2 N px - 3 -0.675355 1 N px 17 0.675355 2 N px - - Vector 17 Occ=0.000000D+00 E= 7.371096D-01 Symmetry=b3g - MO Center= 2.1D-32, 4.6D-20, -2.0D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.139866 1 N py 22 -1.139866 2 N py - 4 -0.675355 1 N py 18 0.675355 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.208250D+00 Symmetry=b1u - MO Center= 1.2D-17, 4.3D-17, -2.0D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.930534 1 N s 20 -4.930534 2 N s - 9 2.387769 1 N pz 23 2.387769 2 N pz - 2 -1.336683 1 N s 16 1.336683 2 N s - 5 -0.100447 1 N pz 19 -0.100447 2 N pz - 12 0.092612 1 N d 0 26 -0.092612 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465267D+00 Symmetry=b2u - MO Center= 5.3D-33, -5.3D-19, -1.8D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605136 1 N d -1 25 -0.605136 2 N d -1 - 4 -0.198657 1 N py 18 -0.198657 2 N py - - Vector 20 Occ=0.000000D+00 E= 1.465267D+00 Symmetry=b3u - MO Center= 1.6D-17, 3.0D-33, -4.0D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605136 1 N d 1 27 -0.605136 2 N d 1 - 3 0.198657 1 N px 17 0.198657 2 N px - - Vector 21 Occ=0.000000D+00 E= 1.491942D+00 Symmetry=b1g - MO Center= 4.9D-31, 1.5D-31, 4.1D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668697 1 N d -2 24 0.668697 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491944D+00 Symmetry=ag - MO Center= 2.1D-31, 8.3D-31, 6.0D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668697 1 N d 2 28 0.668697 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875381D+00 Symmetry=au - MO Center= -1.1D-16, 3.2D-18, -4.0D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753000 1 N d -2 24 -0.753000 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875383D+00 Symmetry=b1u - MO Center= -1.2D-17, 7.0D-17, -6.2D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753000 1 N d 2 28 -0.753000 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315068D+00 Symmetry=ag - MO Center= 3.8D-31, 3.0D-31, -2.1D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746125 1 N d 0 26 0.746125 2 N d 0 - 2 -0.604043 1 N s 16 -0.604043 2 N s - 9 0.455572 1 N pz 23 -0.455572 2 N pz - 5 -0.385473 1 N pz 19 0.385473 2 N pz - 6 0.259086 1 N s 20 0.259086 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476054D+00 Symmetry=b3g - MO Center= 1.1D-16, -1.1D-16, -8.9D-19, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.994794 1 N d -1 25 0.994794 2 N d -1 - 8 0.413368 1 N py 22 -0.413368 2 N py - 4 0.101309 1 N py 18 -0.101309 2 N py - - Vector 27 Occ=0.000000D+00 E= 2.476054D+00 Symmetry=b2g - MO Center= 1.7D-18, -3.2D-18, 2.8D-19, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.994794 1 N d 1 27 0.994794 2 N d 1 - 7 -0.413368 1 N px 21 0.413368 2 N px - 3 -0.101309 1 N px 17 0.101309 2 N px - - Vector 28 Occ=0.000000D+00 E= 2.683022D+00 Symmetry=b1u - MO Center= 5.7D-33, 3.4D-33, 2.2D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.215050 1 N s 20 -3.215050 2 N s - 9 1.793806 1 N pz 23 1.793806 2 N pz - 12 1.196759 1 N d 0 26 -1.196759 2 N d 0 - 5 0.727677 1 N pz 19 0.727677 2 N pz - 2 0.072949 1 N s 16 -0.072949 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.380316467756 0.000000000000 0.000000000000 - 0.000000000000 37.380316467756 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.670711 -3.835355 -3.835355 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.670711 -3.835355 -3.835355 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -8.701042 -13.693552 -13.693552 18.686061 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15530023 1.890 - 2 0.00000000 0.00000000 1.15530023 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.471 angstrom**2 - molecular volume = 39.986 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.765 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b2g -0.420 -0.072 9.492 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484301187432 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2g 0.281933692 a.u. 7.6718 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ -1.16765 - Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001627 - Magnetic Dipole 0.0000069106 - Total Oscillator Strength 0.0000070733 - - Occ. 3 ag --- Virt. 8 b2g 0.05813 X - Occ. 7 ag --- Virt. 8 b2g 0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484301187432 - Excitation energy = 0.281933691707 - Excited state energy = -109.202367495725 - - stored tddft:energy -109.202367495725 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_n2_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15530023 1.890 - 2 0.00000000 0.00000000 1.15530023 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.471 angstrom**2 - molecular volume = 39.986 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.765 - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 37.1s wall: 37.1s - - nroot: 1 -TDDFT Energy Check( 1) = 0.28193369172208 - - -Iterative solution of linear equations - No. of variables 147 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 37.8 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 1.88D-02 37.9 - 2 2 3.15D-03 38.1 - 3 3 7.91D-04 38.3 - 4 4 3.68D-05 38.4 - 5 5 4.09D-07 38.6 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 0.000000 - 1 0 1 0 0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -8.477907 - 2 1 1 0 0.000000 - 2 1 0 1 -0.000000 - 2 0 2 0 -7.592089 - 2 0 1 1 0.000000 - 2 0 0 2 -7.535226 - - - No. of electrons (tr(P*S)): 0.1400000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #7 - (1) GS equilibrium total free energy = -109.4910872189 - (2) GS polarization free energy = -0.0004040449 ( -0.0110 eV) - (3) GSRF ES total free energy = -109.2091535272 - (4) GSRF ES polarization free energy = 0.0007309968 ( 0.0199 eV) - (5) GSRF excitation energy (3) - (1) = 0.2819336917 ( 7.6718 eV) - (6) VEM ES total free energy = -109.1995051920 - (7) VEM ES polarization free energy = 0.0001404742 ( 0.0038 eV) - (8) fast polarization component of (7) = -0.0002155810 ( -0.0059 eV) - (9) 1/2 * delV * delQdyn term = -0.0005905226 ( -0.0161 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.2915820269 ( 7.9344 eV) - - VEM vertical excitation energy converged - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N 0.000000 0.000000 -1.155300 0.000000 -0.000000 -0.000695 - 2 N 0.000000 0.000000 1.155300 -0.000000 0.000000 0.000695 - - TDDFT Gradient time cpu: 2.2s wall: 2.2s - no constraints, skipping 0. - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -109.20236750 3.7D-07 0.00069 0.00069 0.00004 0.00006 39.3 - 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 1.22272 0.00069 - - Restricting overall step due to uphill motion. alpha= 0.50 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15511076 1.890 - 2 0.00000000 0.00000000 1.15511076 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.468 angstrom**2 - molecular volume = 39.985 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 b3u 12 b2u 13 ag 14 b1u 15 ag - 16 b2g 17 b3g - - Time after variat. SCF: 39.4 - Time prior to 1st pass: 39.4 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4843907832 -1.31D+02 1.16D-05 1.09D-07 39.6 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4843908007 -1.75D-08 2.92D-06 6.26D-09 39.8 - - - Total DFT energy = -109.484390800683 - One electron energy = -189.775389296940 - Coulomb energy = 72.659081632508 - Exchange-Corr. energy = -13.559996471282 - Nuclear repulsion energy = 21.210087271089 - - COSMO energy = -0.018173936059 - - Numeric. integr. density = 14.000000734757 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490772404734 - total free energy in solvent = -109.491176566541 - polarization energy contribution = -0.000404161807 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484390800683 - G(SMD-CDS) energy contribution = 0.006785765858 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446604D+01 Symmetry=ag - MO Center= -1.1D-21, 9.9D-22, -2.4D-13, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446558D+01 Symmetry=b1u - MO Center= -2.6D-34, -2.1D-35, 2.4D-13, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053586D+00 Symmetry=ag - MO Center= 1.3D-18, -2.4D-18, -2.2D-16, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341612 1 N s 16 0.341612 2 N s - 6 0.215792 1 N s 20 0.215792 2 N s - 5 0.205414 1 N pz 19 -0.205414 2 N pz - 1 -0.153469 1 N s 15 -0.153469 2 N s - 9 0.037602 1 N pz 23 -0.037602 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.818361D-01 Symmetry=b1u - MO Center= 5.5D-35, -2.4D-35, 1.7D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471909 1 N s 20 -0.471909 2 N s - 2 0.352618 1 N s 16 -0.352618 2 N s - 5 -0.180720 1 N pz 19 -0.180720 2 N pz - 1 -0.152924 1 N s 15 0.152924 2 N s - 9 -0.065776 1 N pz 23 -0.065776 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266250D-01 Symmetry=b3u - MO Center= -1.3D-18, 2.2D-33, 5.1D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449879 1 N px 17 0.449879 2 N px - 7 0.254651 1 N px 21 0.254651 2 N px - 13 -0.035335 1 N d 1 27 0.035335 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.266250D-01 Symmetry=b2u - MO Center= 4.1D-34, 2.4D-18, 3.0D-18, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449879 1 N py 18 0.449879 2 N py - 8 0.254651 1 N py 22 0.254651 2 N py - 11 0.035335 1 N d -1 25 -0.035335 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-4.203828D-01 Symmetry=ag - MO Center= -2.8D-33, -4.3D-33, -2.0D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462852 1 N pz 19 -0.462852 2 N pz - 6 -0.304571 1 N s 20 -0.304571 2 N s - 9 0.211116 1 N pz 23 -0.211116 2 N pz - 2 -0.102759 1 N s 16 -0.102759 2 N s - 1 0.058169 1 N s 15 0.058169 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.145746D-02 Symmetry=b2g - MO Center= 7.0D-34, 4.9D-34, 1.7D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509263 1 N px 17 -0.509263 2 N px - 7 0.488149 1 N px 21 -0.488149 2 N px - - Vector 9 Occ=0.000000D+00 E=-7.145746D-02 Symmetry=b3g - MO Center= 3.6D-33, -8.6D-33, 4.3D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509263 1 N py 18 -0.509263 2 N py - 8 0.488149 1 N py 22 -0.488149 2 N py - - Vector 10 Occ=0.000000D+00 E= 3.382968D-01 Symmetry=b1u - MO Center= 3.3D-33, -4.1D-33, 3.2D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.474823 1 N s 20 -2.474823 2 N s - 9 1.888554 1 N pz 23 1.888554 2 N pz - 5 0.316964 1 N pz 19 0.316964 2 N pz - 2 0.245938 1 N s 16 -0.245938 2 N s - 1 -0.109044 1 N s 15 0.109044 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269706D-01 Symmetry=b2u - MO Center= 5.1D-35, 1.2D-20, 1.2D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662502 1 N py 18 0.662502 2 N py - 8 -0.632862 1 N py 22 -0.632862 2 N py - 11 0.073060 1 N d -1 25 -0.073060 2 N d -1 - - Vector 12 Occ=0.000000D+00 E= 6.269706D-01 Symmetry=b3u - MO Center= -1.6D-20, -1.8D-34, 1.4D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662502 1 N px 17 0.662502 2 N px - 7 -0.632862 1 N px 21 -0.632862 2 N px - 13 -0.073060 1 N d 1 27 0.073060 2 N d 1 - - Vector 13 Occ=0.000000D+00 E= 6.331312D-01 Symmetry=ag - MO Center= -2.4D-18, -9.6D-18, -1.3D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896256 1 N pz 23 -0.896256 2 N pz - 5 -0.530728 1 N pz 19 0.530728 2 N pz - 6 -0.157423 1 N s 20 -0.157423 2 N s - 2 -0.102865 1 N s 16 -0.102865 2 N s - 12 -0.088519 1 N d 0 26 -0.088519 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.858854D-01 Symmetry=b1u - MO Center= -5.2D-16, -9.8D-16, 2.5D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.212887 1 N pz 23 1.212887 2 N pz - 6 0.955393 1 N s 20 -0.955393 2 N s - 5 -0.761965 1 N pz 19 -0.761965 2 N pz - 12 0.151956 1 N d 0 26 -0.151956 2 N d 0 - 2 0.111535 1 N s 16 -0.111535 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207531D-01 Symmetry=ag - MO Center= 2.3D-30, -9.2D-31, -1.1D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039803 1 N s 16 1.039803 2 N s - 6 -0.888393 1 N s 20 -0.888393 2 N s - 5 -0.147066 1 N pz 19 0.147066 2 N pz - 12 0.088596 1 N d 0 26 0.088596 2 N d 0 - 1 -0.052992 1 N s 15 -0.052992 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371503D-01 Symmetry=b3g - MO Center= -4.5D-33, 9.9D-16, -1.6D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.139978 1 N py 22 -1.139978 2 N py - 4 -0.675378 1 N py 18 0.675378 2 N py - - Vector 17 Occ=0.000000D+00 E= 7.371503D-01 Symmetry=b2g - MO Center= 5.2D-16, -2.4D-33, -1.6D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.139978 1 N px 21 -1.139978 2 N px - 3 -0.675378 1 N px 17 0.675378 2 N px - - Vector 18 Occ=0.000000D+00 E= 1.208370D+00 Symmetry=b1u - MO Center= -4.3D-32, 1.2D-31, -5.7D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.932685 1 N s 20 -4.932685 2 N s - 9 2.388612 1 N pz 23 2.388612 2 N pz - 2 -1.336726 1 N s 16 1.336726 2 N s - 5 -0.100491 1 N pz 19 -0.100491 2 N pz - 12 0.092737 1 N d 0 26 -0.092737 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465409D+00 Symmetry=b2u - MO Center= 6.1D-34, 9.6D-18, -9.0D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605117 1 N d -1 25 -0.605117 2 N d -1 - 4 -0.198769 1 N py 18 -0.198769 2 N py - - Vector 20 Occ=0.000000D+00 E= 1.465409D+00 Symmetry=b3u - MO Center= 2.4D-18, -9.2D-34, 1.1D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605117 1 N d 1 27 -0.605117 2 N d 1 - 3 0.198769 1 N px 17 0.198769 2 N px - - Vector 21 Occ=0.000000D+00 E= 1.491899D+00 Symmetry=b1g - MO Center= 9.4D-34, -6.1D-33, -4.6D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668672 1 N d -2 24 0.668672 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491901D+00 Symmetry=ag - MO Center= 7.6D-34, -1.5D-33, -4.3D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668672 1 N d 2 28 0.668672 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875508D+00 Symmetry=au - MO Center= 4.4D-18, -4.0D-18, 4.6D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753035 1 N d -2 24 -0.753035 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875510D+00 Symmetry=b1u - MO Center= -5.8D-20, -5.3D-18, 4.4D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753035 1 N d 2 28 -0.753035 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315415D+00 Symmetry=ag - MO Center= -1.4D-31, -5.8D-31, -4.7D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746262 1 N d 0 26 0.746262 2 N d 0 - 2 -0.604216 1 N s 16 -0.604216 2 N s - 9 0.455725 1 N pz 23 -0.455725 2 N pz - 5 -0.385453 1 N pz 19 0.385453 2 N pz - 6 0.259157 1 N s 20 0.259157 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476286D+00 Symmetry=b3g - MO Center= -4.4D-18, -6.2D-18, -1.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.994964 1 N d -1 25 0.994964 2 N d -1 - 8 0.413475 1 N py 22 -0.413475 2 N py - 4 0.101491 1 N py 18 -0.101491 2 N py - - Vector 27 Occ=0.000000D+00 E= 2.476286D+00 Symmetry=b2g - MO Center= -6.4D-18, 4.0D-18, 4.3D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.994964 1 N d 1 27 0.994964 2 N d 1 - 7 -0.413475 1 N px 21 0.413475 2 N px - 3 -0.101491 1 N px 17 0.101491 2 N px - - Vector 28 Occ=0.000000D+00 E= 2.683183D+00 Symmetry=b1u - MO Center= -7.7D-33, -1.6D-32, 4.6D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.215739 1 N s 20 -3.215739 2 N s - 9 1.793934 1 N pz 23 1.793934 2 N pz - 12 1.196814 1 N d 0 26 -1.196814 2 N d 0 - 5 0.728161 1 N pz 19 0.728161 2 N pz - 2 0.073558 1 N s 16 -0.073558 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.368056701322 0.000000000000 0.000000000000 - 0.000000000000 37.368056701322 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.670480 -3.835240 -3.835240 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.670480 -3.835240 -3.835240 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -8.701279 -13.690606 -13.690606 18.679932 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15511076 1.890 - 2 0.00000000 0.00000000 1.15511076 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.468 angstrom**2 - molecular volume = 39.985 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b2g -0.420 -0.071 9.495 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484390800683 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2g 0.282023761 a.u. 7.6743 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ -1.16776 - Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001629 - Magnetic Dipole 0.0000069122 - Total Oscillator Strength 0.0000070751 - - Occ. 3 ag --- Virt. 8 b2g 0.05812 X - Occ. 7 ag --- Virt. 8 b2g 0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484390800683 - Excitation energy = 0.282023761069 - Excited state energy = -109.202367039614 - - stored tddft:energy -109.20236703961403 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - Line search: - step= 0.50 grad=-5.3D-07 hess= 2.9D-06 energy= -109.202367 mode=bracket - new step= 0.09 predicted energy= -109.202368 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - -------- - Step 5 - -------- - - - 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 -0.61134025 - 2 N 7.0000 0.00000000 0.00000000 0.61134025 - - Atomic Mass - ----------- - - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 21.2072452135 - - 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 1.22268 - - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15526556 1.890 - 2 0.00000000 0.00000000 1.15526556 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.470 angstrom**2 - molecular volume = 39.986 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.764 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b2u 12 b3u 13 ag 14 b1u 15 ag - 16 b3g 17 b2g - - Time after variat. SCF: 41.2 - Time prior to 1st pass: 41.2 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4843175825 -1.31D+02 9.76D-06 7.99D-08 41.4 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4843175950 -1.24D-08 2.79D-06 6.68D-09 41.6 - - - Total DFT energy = -109.484317594986 - One electron energy = -189.769380039301 - Coulomb energy = 72.655764497025 - Exchange-Corr. energy = -13.559776900301 - Nuclear repulsion energy = 21.207245213528 - - COSMO energy = -0.018170365936 - - Numeric. integr. density = 14.000000735718 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490699564652 - total free energy in solvent = -109.491103577873 - polarization energy contribution = -0.000404013222 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484317594986 - G(SMD-CDS) energy contribution = 0.006785982887 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446611D+01 Symmetry=ag - MO Center= -1.0D-21, -1.6D-21, 2.4D-13, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446565D+01 Symmetry=b1u - MO Center= -1.1D-21, -1.7D-21, -2.4D-13, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053519D+00 Symmetry=ag - MO Center= -6.7D-33, -5.9D-33, -4.7D-18, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341617 1 N s 16 0.341617 2 N s - 6 0.215828 1 N s 20 0.215828 2 N s - 5 0.205383 1 N pz 19 -0.205383 2 N pz - 1 -0.153463 1 N s 15 -0.153463 2 N s - 9 0.037609 1 N pz 23 -0.037609 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.818915D-01 Symmetry=b1u - MO Center= 1.6D-35, -6.1D-37, 5.4D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471907 1 N s 20 -0.471907 2 N s - 2 0.352644 1 N s 16 -0.352644 2 N s - 5 -0.180679 1 N pz 19 -0.180679 2 N pz - 1 -0.152930 1 N s 15 0.152930 2 N s - 9 -0.065748 1 N pz 23 -0.065748 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266012D-01 Symmetry=b2u - MO Center= 3.9D-35, 5.5D-22, -2.0D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449880 1 N py 18 0.449880 2 N py - 8 0.254673 1 N py 22 0.254673 2 N py - 11 0.035331 1 N d -1 25 -0.035331 2 N d -1 - - Vector 6 Occ=2.000000D+00 E=-4.266012D-01 Symmetry=b3u - MO Center= 3.8D-22, -5.5D-34, -9.2D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449880 1 N px 17 0.449880 2 N px - 7 0.254673 1 N px 21 0.254673 2 N px - 13 -0.035331 1 N d 1 27 0.035331 2 N d 1 - - Vector 7 Occ=2.000000D+00 E=-4.203916D-01 Symmetry=ag - MO Center= -2.3D-20, -6.4D-20, -2.0D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462859 1 N pz 19 -0.462859 2 N pz - 6 -0.304533 1 N s 20 -0.304533 2 N s - 9 0.211129 1 N pz 23 -0.211129 2 N pz - 2 -0.102764 1 N s 16 -0.102764 2 N s - 1 0.058170 1 N s 15 0.058170 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.153559D-02 Symmetry=b3g - MO Center= 5.0D-33, 6.3D-22, -5.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509274 1 N py 18 -0.509274 2 N py - 8 0.488056 1 N py 22 -0.488056 2 N py - - Vector 9 Occ=0.000000D+00 E=-7.153559D-02 Symmetry=b2g - MO Center= 3.4D-22, 5.3D-34, 9.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509274 1 N px 17 -0.509274 2 N px - 7 0.488056 1 N px 21 -0.488056 2 N px - - Vector 10 Occ=0.000000D+00 E= 3.381517D-01 Symmetry=b1u - MO Center= 5.2D-18, 1.4D-16, 6.1D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.472921 1 N s 20 -2.472921 2 N s - 9 1.887467 1 N pz 23 1.887467 2 N pz - 5 0.317250 1 N pz 19 0.317250 2 N pz - 2 0.245942 1 N s 16 -0.245942 2 N s - 1 -0.109038 1 N s 15 0.109038 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269759D-01 Symmetry=b2u - MO Center= 8.7D-34, 6.9D-20, -3.0D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662534 1 N py 18 0.662534 2 N py - 8 -0.632870 1 N py 22 -0.632870 2 N py - 11 0.073039 1 N d -1 25 -0.073039 2 N d -1 - - Vector 12 Occ=0.000000D+00 E= 6.269759D-01 Symmetry=b3u - MO Center= 3.8D-21, 1.7D-33, 8.8D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662534 1 N px 17 0.662534 2 N px - 7 -0.632870 1 N px 21 -0.632870 2 N px - 13 -0.073039 1 N d 1 27 0.073039 2 N d 1 - - Vector 13 Occ=0.000000D+00 E= 6.331687D-01 Symmetry=ag - MO Center= -2.5D-18, -1.4D-18, 2.1D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896176 1 N pz 23 -0.896176 2 N pz - 5 -0.530811 1 N pz 19 0.530811 2 N pz - 6 -0.157595 1 N s 20 -0.157595 2 N s - 2 -0.102637 1 N s 16 -0.102637 2 N s - 12 -0.088541 1 N d 0 26 -0.088541 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.857471D-01 Symmetry=b1u - MO Center= 3.9D-29, 2.0D-29, -2.9D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.213704 1 N pz 23 1.213704 2 N pz - 6 0.956361 1 N s 20 -0.956361 2 N s - 5 -0.761857 1 N pz 19 -0.761857 2 N pz - 12 0.151896 1 N d 0 26 -0.151896 2 N d 0 - 2 0.111537 1 N s 16 -0.111537 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207410D-01 Symmetry=ag - MO Center= 3.1D-20, 4.1D-18, 2.9D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039827 1 N s 16 1.039827 2 N s - 6 -0.888383 1 N s 20 -0.888383 2 N s - 5 -0.146907 1 N pz 19 0.146907 2 N pz - 12 0.088636 1 N d 0 26 0.088636 2 N d 0 - 1 -0.052990 1 N s 15 -0.052990 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371211D-01 Symmetry=b2g - MO Center= -1.6D-17, -1.1D-33, -3.9D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.139885 1 N px 21 -1.139885 2 N px - 3 -0.675361 1 N px 17 0.675361 2 N px - - Vector 17 Occ=0.000000D+00 E= 7.371211D-01 Symmetry=b3g - MO Center= 2.2D-32, -1.3D-16, 3.0D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.139885 1 N py 22 -1.139885 2 N py - 4 -0.675361 1 N py 18 0.675361 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.208276D+00 Symmetry=b1u - MO Center= -3.4D-17, 3.8D-17, -9.0D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.930927 1 N s 20 -4.930927 2 N s - 9 2.387923 1 N pz 23 2.387923 2 N pz - 2 -1.336691 1 N s 16 1.336691 2 N s - 5 -0.100456 1 N pz 19 -0.100456 2 N pz - 12 0.092636 1 N d 0 26 -0.092636 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465299D+00 Symmetry=b2u - MO Center= -2.8D-34, -2.7D-18, -2.1D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605133 1 N d -1 25 -0.605133 2 N d -1 - 4 -0.198677 1 N py 18 -0.198677 2 N py - - Vector 20 Occ=0.000000D+00 E= 1.465299D+00 Symmetry=b3u - MO Center= 2.5D-18, -7.7D-34, 3.5D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605133 1 N d 1 27 -0.605133 2 N d 1 - 3 0.198677 1 N px 17 0.198677 2 N px - - Vector 21 Occ=0.000000D+00 E= 1.491939D+00 Symmetry=b1g - MO Center= -6.2D-34, 1.1D-33, 3.0D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668692 1 N d -2 24 0.668692 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491941D+00 Symmetry=ag - MO Center= 1.8D-32, 4.7D-33, -5.0D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668692 1 N d 2 28 0.668692 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875409D+00 Symmetry=au - MO Center= -7.7D-18, -7.3D-18, -3.1D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753006 1 N d -2 24 -0.753006 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875411D+00 Symmetry=b1u - MO Center= 2.9D-18, 3.1D-18, 5.0D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753006 1 N d 2 28 -0.753006 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315137D+00 Symmetry=ag - MO Center= 1.8D-31, -8.6D-31, 6.3D-16, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746150 1 N d 0 26 0.746150 2 N d 0 - 2 -0.604075 1 N s 16 -0.604075 2 N s - 9 0.455599 1 N pz 23 -0.455599 2 N pz - 5 -0.385469 1 N pz 19 0.385469 2 N pz - 6 0.259099 1 N s 20 0.259099 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476102D+00 Symmetry=b2g - MO Center= 4.1D-17, 7.3D-18, 1.1D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.994825 1 N d 1 27 0.994825 2 N d 1 - 7 -0.413387 1 N px 21 0.413387 2 N px - 3 -0.101343 1 N px 17 0.101343 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.476102D+00 Symmetry=b3g - MO Center= 7.7D-18, -5.9D-17, -1.1D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.994825 1 N d -1 25 0.994825 2 N d -1 - 8 0.413387 1 N py 22 -0.413387 2 N py - 4 0.101343 1 N py 18 -0.101343 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.683057D+00 Symmetry=b1u - MO Center= -5.2D-34, 1.4D-33, -4.0D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.215171 1 N s 20 -3.215171 2 N s - 9 1.793826 1 N pz 23 1.793826 2 N pz - 12 1.196769 1 N d 0 26 -1.196769 2 N d 0 - 5 0.727766 1 N pz 19 0.727766 2 N pz - 2 0.073061 1 N s 16 -0.073061 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.378073022001 0.000000000000 0.000000000000 - 0.000000000000 37.378073022001 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -7.670699 -3.835349 -3.835349 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.670699 -3.835349 -3.835349 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -8.701131 -13.693035 -13.693035 18.684939 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15526556 1.890 - 2 0.00000000 0.00000000 1.15526556 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.470 angstrom**2 - molecular volume = 39.986 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.764 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b3g -0.420 -0.072 9.493 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484317594986 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3g 0.281950112 a.u. 7.6723 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ 1.16768 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001627 - Magnetic Dipole 0.0000069109 - Total Oscillator Strength 0.0000070737 - - Occ. 3 ag --- Virt. 8 b3g -0.05813 X - Occ. 7 ag --- Virt. 8 b3g -0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484317594986 - Excitation energy = 0.281950112008 - Excited state energy = -109.202367482978 - - stored tddft:energy -109.20236748297753 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_n2_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15526556 1.890 - 2 0.00000000 0.00000000 1.15526556 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.470 angstrom**2 - molecular volume = 39.986 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.764 - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 42.9s wall: 42.9s - - nroot: 1 -TDDFT Energy Check( 1) = 0.28195011202338 - - -Iterative solution of linear equations - No. of variables 147 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 43.6 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 1.88D-02 43.7 - 2 2 3.15D-03 43.9 - 3 3 7.92D-04 44.0 - 4 4 3.68D-05 44.2 - 5 5 4.09D-07 44.3 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 -0.000000 - 1 0 1 0 -0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -7.592073 - 2 1 1 0 0.000000 - 2 1 0 1 0.000000 - 2 0 2 0 -8.477915 - 2 0 1 1 -0.000000 - 2 0 0 2 -7.535359 - - - No. of electrons (tr(P*S)): 0.1400000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #8 - (1) GS equilibrium total free energy = -109.4911035779 - (2) GS polarization free energy = -0.0004040132 ( -0.0110 eV) - (3) GSRF ES total free energy = -109.2091534659 - (4) GSRF ES polarization free energy = 0.0007308484 ( 0.0199 eV) - (5) GSRF excitation energy (3) - (1) = 0.2819501120 ( 7.6723 eV) - (6) VEM ES total free energy = -109.1995216362 - (7) VEM ES polarization free energy = 0.0001404111 ( 0.0038 eV) - (8) fast polarization component of (7) = -0.0002155718 ( -0.0059 eV) - (9) 1/2 * delV * delQdyn term = -0.0005904373 ( -0.0161 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.2915819417 ( 7.9344 eV) - - VEM vertical excitation energy converged - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N 0.000000 0.000000 -1.155266 0.000000 -0.000000 -0.000644 - 2 N 0.000000 0.000000 1.155266 0.000000 0.000000 0.000644 - - TDDFT Gradient time cpu: 2.3s wall: 2.3s - no constraints, skipping 0. - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -109.20236748 1.3D-08 0.00064 0.00064 0.00002 0.00003 45.2 - 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 1.22268 0.00064 - - Restricting overall step due to uphill motion. alpha= 0.90 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15494961 1.890 - 2 0.00000000 0.00000000 1.15494961 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.465 angstrom**2 - molecular volume = 39.983 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.760 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b2u - 6 b3u 7 ag 8 b3g 9 b2g 10 b1u - 11 b2u 12 b3u 13 ag 14 b1u 15 ag - 16 b2g 17 b3g - - Time after variat. SCF: 45.2 - Time prior to 1st pass: 45.2 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4844668876 -1.31D+02 2.04D-05 3.60D-07 45.5 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4844669419 -5.43D-08 6.31D-06 3.77D-08 45.7 - - - Total DFT energy = -109.484466941868 - One electron energy = -189.781514130361 - Coulomb energy = 72.662386760887 - Exchange-Corr. energy = -13.560206803569 - Nuclear repulsion energy = 21.213046757593 - - COSMO energy = -0.018179526417 - - Numeric. integr. density = 14.000000733731 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490848106304 - total free energy in solvent = -109.491252481790 - polarization energy contribution = -0.000404375486 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484466941868 - G(SMD-CDS) energy contribution = 0.006785539923 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446599D+01 Symmetry=ag - MO Center= -2.3D-39, -3.7D-39, 1.1D-16, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446553D+01 Symmetry=b1u - MO Center= -8.9D-21, -3.9D-21, -7.4D-17, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053669D+00 Symmetry=ag - MO Center= 2.3D-16, 2.6D-16, -1.2D-14, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341609 1 N s 16 0.341609 2 N s - 6 0.215752 1 N s 20 0.215752 2 N s - 5 0.205449 1 N pz 19 -0.205449 2 N pz - 1 -0.153475 1 N s 15 -0.153475 2 N s - 9 0.037595 1 N pz 23 -0.037595 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.817869D-01 Symmetry=b1u - MO Center= -9.9D-17, 4.0D-16, 5.8D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471910 1 N s 20 -0.471910 2 N s - 2 0.352594 1 N s 16 -0.352594 2 N s - 5 -0.180762 1 N pz 19 -0.180762 2 N pz - 1 -0.152917 1 N s 15 0.152917 2 N s - 9 -0.065804 1 N pz 23 -0.065804 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266599D-01 Symmetry=b3u - MO Center= -2.4D-16, 4.5D-33, 6.9D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449882 1 N px 17 0.449882 2 N px - 7 0.254625 1 N px 21 0.254625 2 N px - 13 -0.035340 1 N d 1 27 0.035340 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.266599D-01 Symmetry=b2u - MO Center= -2.7D-32, -2.7D-16, -3.9D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449882 1 N py 18 0.449882 2 N py - 8 0.254625 1 N py 22 0.254625 2 N py - 11 0.035340 1 N d -1 25 -0.035340 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-4.203833D-01 Symmetry=ag - MO Center= 4.0D-32, 4.3D-32, -5.3D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462846 1 N pz 19 -0.462846 2 N pz - 6 -0.304610 1 N s 20 -0.304610 2 N s - 9 0.211100 1 N pz 23 -0.211100 2 N pz - 2 -0.102756 1 N s 16 -0.102756 2 N s - 1 0.058170 1 N s 15 0.058170 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.138556D-02 Symmetry=b2g - MO Center= 9.7D-17, -7.3D-34, 7.0D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509257 1 N px 17 -0.509257 2 N px - 7 0.488239 1 N px 21 -0.488239 2 N px - - Vector 9 Occ=0.000000D+00 E=-7.138556D-02 Symmetry=b3g - MO Center= -4.1D-34, -4.0D-16, -1.4D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509257 1 N py 18 -0.509257 2 N py - 8 0.488239 1 N py 22 -0.488239 2 N py - - Vector 10 Occ=0.000000D+00 E= 3.384407D-01 Symmetry=b1u - MO Center= 2.5D-33, 5.9D-32, 2.6D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.476771 1 N s 20 -2.476771 2 N s - 9 1.889660 1 N pz 23 1.889660 2 N pz - 5 0.316678 1 N pz 19 0.316678 2 N pz - 2 0.245937 1 N s 16 -0.245937 2 N s - 1 -0.109049 1 N s 15 0.109049 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269579D-01 Symmetry=b3u - MO Center= 7.9D-19, 4.0D-34, -3.4D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662466 1 N px 17 0.662466 2 N px - 7 -0.632854 1 N px 21 -0.632854 2 N px - 13 -0.073082 1 N d 1 27 0.073082 2 N d 1 - - Vector 12 Occ=0.000000D+00 E= 6.269579D-01 Symmetry=b2u - MO Center= -3.0D-34, -4.3D-19, 1.1D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662466 1 N py 18 0.662466 2 N py - 8 -0.632854 1 N py 22 -0.632854 2 N py - 11 0.073082 1 N d -1 25 -0.073082 2 N d -1 - - Vector 13 Occ=0.000000D+00 E= 6.330863D-01 Symmetry=ag - MO Center= -2.5D-18, 3.5D-18, -2.7D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896339 1 N pz 23 -0.896339 2 N pz - 5 -0.530637 1 N pz 19 0.530637 2 N pz - 6 -0.157238 1 N s 20 -0.157238 2 N s - 2 -0.103111 1 N s 16 -0.103111 2 N s - 12 -0.088496 1 N d 0 26 -0.088496 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.860199D-01 Symmetry=b1u - MO Center= -3.7D-16, 6.0D-16, 3.1D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.212067 1 N pz 23 1.212067 2 N pz - 6 0.954426 1 N s 20 -0.954426 2 N s - 5 -0.762074 1 N pz 19 -0.762074 2 N pz - 12 0.152015 1 N d 0 26 -0.152015 2 N d 0 - 2 0.111533 1 N s 16 -0.111533 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207591D-01 Symmetry=ag - MO Center= 2.1D-18, -4.6D-18, -1.8D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039776 1 N s 16 1.039776 2 N s - 6 -0.888405 1 N s 20 -0.888405 2 N s - 5 -0.147236 1 N pz 19 0.147236 2 N pz - 12 0.088554 1 N d 0 26 0.088554 2 N d 0 - 1 -0.052994 1 N s 15 -0.052994 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371740D-01 Symmetry=b3g - MO Center= 9.0D-33, -4.3D-16, -1.2D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.140077 1 N py 22 -1.140077 2 N py - 4 -0.675393 1 N py 18 0.675393 2 N py - - Vector 17 Occ=0.000000D+00 E= 7.371740D-01 Symmetry=b2g - MO Center= 3.1D-16, -3.3D-33, -4.4D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.140077 1 N px 21 -1.140077 2 N px - 3 -0.675393 1 N px 17 0.675393 2 N px - - Vector 18 Occ=0.000000D+00 E= 1.208462D+00 Symmetry=b1u - MO Center= -1.5D-19, 2.6D-19, -2.4D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.934518 1 N s 20 -4.934518 2 N s - 9 2.389330 1 N pz 23 2.389330 2 N pz - 2 -1.336762 1 N s 16 1.336762 2 N s - 5 -0.100525 1 N pz 19 -0.100525 2 N pz - 12 0.092840 1 N d 0 26 -0.092840 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465514D+00 Symmetry=b3u - MO Center= 1.4D-17, 2.8D-34, 3.9D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605101 1 N d 1 27 -0.605101 2 N d 1 - 3 0.198865 1 N px 17 0.198865 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.465514D+00 Symmetry=b2u - MO Center= -4.8D-34, 1.5D-17, 1.1D-16, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605101 1 N d -1 25 -0.605101 2 N d -1 - 4 -0.198865 1 N py 18 -0.198865 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.491848D+00 Symmetry=b1g - MO Center= 2.8D-33, 9.9D-34, 1.4D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668651 1 N d -2 24 0.668651 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491850D+00 Symmetry=ag - MO Center= -9.1D-34, -2.3D-33, 1.5D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668651 1 N d 2 28 0.668651 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875603D+00 Symmetry=au - MO Center= 3.0D-18, -3.0D-18, -1.3D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753065 1 N d -2 24 -0.753065 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875605D+00 Symmetry=b1u - MO Center= -1.1D-17, -8.7D-18, -1.6D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753065 1 N d 2 28 -0.753065 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315694D+00 Symmetry=ag - MO Center= 1.5D-30, 1.5D-30, 4.1D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746378 1 N d 0 26 0.746378 2 N d 0 - 2 -0.604364 1 N s 16 -0.604364 2 N s - 9 0.455855 1 N pz 23 -0.455855 2 N pz - 5 -0.385437 1 N pz 19 0.385437 2 N pz - 6 0.259218 1 N s 20 0.259218 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476469D+00 Symmetry=b3g - MO Center= -3.0D-18, -1.5D-16, 3.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.995109 1 N d -1 25 0.995109 2 N d -1 - 8 0.413567 1 N py 22 -0.413567 2 N py - 4 0.101644 1 N py 18 -0.101644 2 N py - - Vector 27 Occ=0.000000D+00 E= 2.476469D+00 Symmetry=b2g - MO Center= 7.2D-17, 3.0D-18, -7.4D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.995109 1 N d 1 27 0.995109 2 N d 1 - 7 -0.413567 1 N px 21 0.413567 2 N px - 3 -0.101644 1 N px 17 0.101644 2 N px - - Vector 28 Occ=0.000000D+00 E= 2.683304D+00 Symmetry=b1u - MO Center= -5.7D-33, 2.1D-33, -3.6D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.216339 1 N s 20 -3.216339 2 N s - 9 1.794051 1 N pz 23 1.794051 2 N pz - 12 1.196862 1 N d 0 26 -1.196862 2 N d 0 - 5 0.728569 1 N pz 19 0.728569 2 N pz - 2 0.074072 1 N s 16 -0.074072 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.357630801981 0.000000000000 0.000000000000 - 0.000000000000 37.357630801981 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.670201 -3.835100 -3.835100 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.670201 -3.835100 -3.835100 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.701352 -13.688036 -13.688036 18.674720 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15494961 1.890 - 2 0.00000000 0.00000000 1.15494961 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.465 angstrom**2 - molecular volume = 39.983 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.760 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b2g -0.420 -0.071 9.497 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484466941868 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2g 0.282100689 a.u. 7.6764 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 1.16783 - Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001630 - Magnetic Dipole 0.0000069134 - Total Oscillator Strength 0.0000070765 - - Occ. 3 ag --- Virt. 8 b2g -0.05812 X - Occ. 7 ag --- Virt. 8 b2g -0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484466941868 - Excitation energy = 0.282100688506 - Excited state energy = -109.202366253362 - - stored tddft:energy -109.2023662533616 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - Line search: - step= 0.90 grad=-4.5D-07 hess= 2.0D-06 energy= -109.202366 mode=bracket - new step= 0.11 predicted energy= -109.202368 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - -------- - Step 6 - -------- - - - 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 -0.61131947 - 2 N 7.0000 0.00000000 0.00000000 0.61131947 - - Atomic Mass - ----------- - - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 21.2079660255 - - 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 1.22264 - - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15522629 1.890 - 2 0.00000000 0.00000000 1.15522629 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.469 angstrom**2 - molecular volume = 39.986 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.764 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b3u 12 b2u 13 ag 14 b1u 15 ag - 16 b3g 17 b2g - - Time after variat. SCF: 47.0 - Time prior to 1st pass: 47.0 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4843361280 -1.31D+02 1.73D-05 2.53D-07 47.3 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4843361673 -3.93D-08 4.96D-06 2.11D-08 47.5 - - - Total DFT energy = -109.484336167322 - One electron energy = -189.770627443213 - Coulomb energy = 72.656294350438 - Exchange-Corr. energy = -13.559794987976 - Nuclear repulsion energy = 21.207966025478 - - COSMO energy = -0.018174112049 - - Numeric. integr. density = 14.000000735486 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490717954857 - total free energy in solvent = -109.491122095160 - polarization energy contribution = -0.000404140303 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484336167322 - G(SMD-CDS) energy contribution = 0.006785927838 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446611D+01 Symmetry=ag - MO Center= -1.9D-19, -4.9D-19, 4.1D-11, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446566D+01 Symmetry=b1u - MO Center= -9.8D-30, -1.0D-29, -4.1D-11, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053550D+00 Symmetry=ag - MO Center= 3.4D-34, 3.3D-33, -9.1D-18, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341617 1 N s 16 0.341617 2 N s - 6 0.215816 1 N s 20 0.215816 2 N s - 5 0.205393 1 N pz 19 -0.205393 2 N pz - 1 -0.153464 1 N s 15 -0.153464 2 N s - 9 0.037607 1 N pz 23 -0.037607 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.818861D-01 Symmetry=b1u - MO Center= -3.7D-32, -2.9D-32, -9.4D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471906 1 N s 20 -0.471906 2 N s - 2 0.352639 1 N s 16 -0.352639 2 N s - 5 -0.180690 1 N pz 19 -0.180690 2 N pz - 1 -0.152929 1 N s 15 0.152929 2 N s - 9 -0.065754 1 N pz 23 -0.065754 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266180D-01 Symmetry=b2u - MO Center= -2.2D-35, 2.1D-19, -4.8D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449882 1 N py 18 0.449882 2 N py - 8 0.254664 1 N py 22 0.254664 2 N py - 11 0.035333 1 N d -1 25 -0.035333 2 N d -1 - - Vector 6 Occ=2.000000D+00 E=-4.266180D-01 Symmetry=b3u - MO Center= 8.2D-20, 5.5D-34, 7.4D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449882 1 N px 17 0.449882 2 N px - 7 0.254664 1 N px 21 0.254664 2 N px - 13 -0.035333 1 N d 1 27 0.035333 2 N d 1 - - Vector 7 Occ=2.000000D+00 E=-4.203995D-01 Symmetry=ag - MO Center= 4.4D-16, -9.3D-16, 6.7D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462858 1 N pz 19 -0.462858 2 N pz - 6 -0.304542 1 N s 20 -0.304542 2 N s - 9 0.211122 1 N pz 23 -0.211122 2 N pz - 2 -0.102765 1 N s 16 -0.102765 2 N s - 1 0.058170 1 N s 15 0.058170 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.152579D-02 Symmetry=b2g - MO Center= 1.4D-30, 1.5D-31, 1.1D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509276 1 N px 17 -0.509276 2 N px - 7 0.488072 1 N px 21 -0.488072 2 N px - - Vector 9 Occ=0.000000D+00 E=-7.152579D-02 Symmetry=b3g - MO Center= 3.9D-31, 3.4D-30, -2.4D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509276 1 N py 18 -0.509276 2 N py - 8 0.488072 1 N py 22 -0.488072 2 N py - - Vector 10 Occ=0.000000D+00 E= 3.381813D-01 Symmetry=b1u - MO Center= -2.0D-16, -2.3D-16, -1.8D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.473371 1 N s 20 -2.473371 2 N s - 9 1.887717 1 N pz 23 1.887717 2 N pz - 5 0.317190 1 N pz 19 0.317190 2 N pz - 2 0.245944 1 N s 16 -0.245944 2 N s - 1 -0.109040 1 N s 15 0.109040 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269669D-01 Symmetry=b2u - MO Center= 7.6D-34, -1.7D-18, 1.4D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662524 1 N py 18 0.662524 2 N py - 8 -0.632869 1 N py 22 -0.632869 2 N py - 11 0.073044 1 N d -1 25 -0.073044 2 N d -1 - - Vector 12 Occ=0.000000D+00 E= 6.269669D-01 Symmetry=b3u - MO Center= 2.0D-18, -1.9D-33, -6.9D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662524 1 N px 17 0.662524 2 N px - 7 -0.632869 1 N px 21 -0.632869 2 N px - 13 -0.073044 1 N d 1 27 0.073044 2 N d 1 - - Vector 13 Occ=0.000000D+00 E= 6.331531D-01 Symmetry=ag - MO Center= -7.6D-20, -5.9D-20, 1.2D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896197 1 N pz 23 -0.896197 2 N pz - 5 -0.530787 1 N pz 19 0.530787 2 N pz - 6 -0.157544 1 N s 20 -0.157544 2 N s - 2 -0.102705 1 N s 16 -0.102705 2 N s - 12 -0.088537 1 N d 0 26 -0.088537 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.857722D-01 Symmetry=b1u - MO Center= -3.6D-16, 7.6D-17, 5.1D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.213528 1 N pz 23 1.213528 2 N pz - 6 0.956160 1 N s 20 -0.956160 2 N s - 5 -0.761881 1 N pz 19 -0.761881 2 N pz - 12 0.151909 1 N d 0 26 -0.151909 2 N d 0 - 2 0.111536 1 N s 16 -0.111536 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207371D-01 Symmetry=ag - MO Center= -3.0D-18, -3.8D-18, 5.5D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039819 1 N s 16 1.039819 2 N s - 6 -0.888388 1 N s 20 -0.888388 2 N s - 5 -0.146953 1 N pz 19 0.146953 2 N pz - 12 0.088625 1 N d 0 26 0.088625 2 N d 0 - 1 -0.052990 1 N s 15 -0.052990 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371215D-01 Symmetry=b3g - MO Center= -5.8D-32, 1.5D-16, 1.3D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.139912 1 N py 22 -1.139912 2 N py - 4 -0.675362 1 N py 18 0.675362 2 N py - - Vector 17 Occ=0.000000D+00 E= 7.371215D-01 Symmetry=b2g - MO Center= 5.2D-16, -2.2D-32, 3.3D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.139912 1 N px 21 -1.139912 2 N px - 3 -0.675362 1 N px 17 0.675362 2 N px - - Vector 18 Occ=0.000000D+00 E= 1.208293D+00 Symmetry=b1u - MO Center= 1.3D-31, 7.6D-32, -3.0D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.931374 1 N s 20 -4.931374 2 N s - 9 2.388098 1 N pz 23 2.388098 2 N pz - 2 -1.336699 1 N s 16 1.336699 2 N s - 5 -0.100463 1 N pz 19 -0.100463 2 N pz - 12 0.092659 1 N d 0 26 -0.092659 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465317D+00 Symmetry=b2u - MO Center= -2.0D-32, 9.3D-16, -9.6D-18, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605129 1 N d -1 25 -0.605129 2 N d -1 - 4 -0.198701 1 N py 18 -0.198701 2 N py - - Vector 20 Occ=0.000000D+00 E= 1.465317D+00 Symmetry=b3u - MO Center= -4.4D-16, 1.3D-32, 2.4D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605129 1 N d 1 27 -0.605129 2 N d 1 - 3 0.198701 1 N px 17 0.198701 2 N px - - Vector 21 Occ=0.000000D+00 E= 1.491920D+00 Symmetry=b1g - MO Center= -3.8D-32, 1.4D-32, 9.8D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668687 1 N d -2 24 0.668687 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491921D+00 Symmetry=ag - MO Center= 1.6D-33, 7.5D-33, 8.6D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668687 1 N d 2 28 0.668687 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875425D+00 Symmetry=au - MO Center= 5.9D-18, 4.3D-18, -9.8D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753014 1 N d -2 24 -0.753014 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875427D+00 Symmetry=b1u - MO Center= 2.0D-18, -3.2D-18, -8.5D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753014 1 N d 2 28 -0.753014 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315197D+00 Symmetry=ag - MO Center= 2.9D-30, 4.0D-31, -6.9D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746178 1 N d 0 26 0.746178 2 N d 0 - 2 -0.604111 1 N s 16 -0.604111 2 N s - 9 0.455632 1 N pz 23 -0.455632 2 N pz - 5 -0.385466 1 N pz 19 0.385466 2 N pz - 6 0.259114 1 N s 20 0.259114 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476139D+00 Symmetry=b2g - MO Center= 3.7D-17, -4.3D-18, 4.8D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.994860 1 N d 1 27 0.994860 2 N d 1 - 7 -0.413410 1 N px 21 0.413410 2 N px - 3 -0.101380 1 N px 17 0.101380 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.476139D+00 Symmetry=b3g - MO Center= -5.9D-18, 1.2D-17, 1.0D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.994860 1 N d -1 25 0.994860 2 N d -1 - 8 0.413410 1 N py 22 -0.413410 2 N py - 4 0.101380 1 N py 18 -0.101380 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.683079D+00 Symmetry=b1u - MO Center= -6.6D-33, 2.6D-33, 6.0D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.215324 1 N s 20 -3.215324 2 N s - 9 1.793859 1 N pz 23 1.793859 2 N pz - 12 1.196781 1 N d 0 26 -1.196781 2 N d 0 - 5 0.727864 1 N pz 19 0.727864 2 N pz - 2 0.073185 1 N s 16 -0.073185 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.375532268793 0.000000000000 0.000000000000 - 0.000000000000 37.375532268793 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -7.670590 -3.835295 -3.835295 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.670590 -3.835295 -3.835295 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.701089 -13.692379 -13.692379 18.683669 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15522629 1.890 - 2 0.00000000 0.00000000 1.15522629 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.469 angstrom**2 - molecular volume = 39.986 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.764 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b2g -0.420 -0.072 9.493 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484336167322 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2g 0.281968913 a.u. 7.6728 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 1.16769 - Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001628 - Magnetic Dipole 0.0000069112 - Total Oscillator Strength 0.0000070740 - - Occ. 3 ag --- Virt. 8 b2g -0.05812 X - Occ. 7 ag --- Virt. 8 b2g -0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484336167322 - Excitation energy = 0.281968912959 - Excited state energy = -109.202367254362 - - stored tddft:energy -109.20236725436228 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_n2_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15522629 1.890 - 2 0.00000000 0.00000000 1.15522629 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.469 angstrom**2 - molecular volume = 39.986 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.764 - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 48.7s wall: 48.7s - - nroot: 1 -TDDFT Energy Check( 1) = 0.28196891297461 - - -Iterative solution of linear equations - No. of variables 147 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 49.4 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 1.88D-02 49.6 - 2 2 3.15D-03 49.7 - 3 3 7.92D-04 49.9 - 4 4 3.68D-05 50.0 - 5 5 4.09D-07 50.2 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 -0.000000 - 1 0 1 0 0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -8.477804 - 2 1 1 0 -0.000000 - 2 1 0 1 -0.000000 - 2 0 2 0 -7.591957 - 2 0 1 1 -0.000000 - 2 0 0 2 -7.535367 - - - No. of electrons (tr(P*S)): 0.1400000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #9 - (1) GS equilibrium total free energy = -109.4911220952 - (2) GS polarization free energy = -0.0004041403 ( -0.0110 eV) - (3) GSRF ES total free energy = -109.2091531822 - (4) GSRF ES polarization free energy = 0.0007309379 ( 0.0199 eV) - (5) GSRF excitation energy (3) - (1) = 0.2819689130 ( 7.6728 eV) - (6) VEM ES total free energy = -109.1995401215 - (7) VEM ES polarization free energy = 0.0001404686 ( 0.0038 eV) - (8) fast polarization component of (7) = -0.0002155579 ( -0.0059 eV) - (9) 1/2 * delV * delQdyn term = -0.0005904693 ( -0.0161 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.2915819737 ( 7.9344 eV) - - Number of VEM iterations has reached maximum of 9 - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N 0.000000 0.000000 -1.155226 -0.000000 0.000000 -0.000575 - 2 N 0.000000 0.000000 1.155226 0.000000 -0.000000 0.000575 - - TDDFT Gradient time cpu: 2.2s wall: 2.2s - no constraints, skipping 0. - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -109.20236725 2.3D-07 0.00057 0.00057 0.00002 0.00004 51.0 - 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 1.22264 0.00057 - - Restricting overall step due to uphill motion. alpha= 0.50 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15506949 1.890 - 2 0.00000000 0.00000000 1.15506949 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.467 angstrom**2 - molecular volume = 39.984 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 b2u 12 b3u 13 ag 14 b1u 15 ag - 16 b3g 17 b2g - - Time after variat. SCF: 51.1 - Time prior to 1st pass: 51.1 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4844102964 -1.31D+02 9.65D-06 7.61D-08 51.3 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4844103085 -1.22D-08 2.52D-06 4.88D-09 51.5 - - - Total DFT energy = -109.484410308517 - One electron energy = -189.776854394223 - Coulomb energy = 72.659811641698 - Exchange-Corr. energy = -13.560036315574 - Nuclear repulsion energy = 21.210845139836 - - COSMO energy = -0.018176380254 - - Numeric. integr. density = 14.000000734500 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490791768108 - total free energy in solvent = -109.491196016511 - polarization energy contribution = -0.000404248403 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484410308517 - G(SMD-CDS) energy contribution = 0.006785707994 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446603D+01 Symmetry=ag - MO Center= -1.2D-36, -1.4D-36, 6.3D-19, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446558D+01 Symmetry=b1u - MO Center= 1.0D-38, 1.1D-38, 1.5D-16, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053612D+00 Symmetry=ag - MO Center= 2.6D-18, 2.9D-18, -1.0D-16, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341612 1 N s 16 0.341612 2 N s - 6 0.215781 1 N s 20 0.215781 2 N s - 5 0.205424 1 N pz 19 -0.205424 2 N pz - 1 -0.153471 1 N s 15 -0.153471 2 N s - 9 0.037600 1 N pz 23 -0.037600 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.818262D-01 Symmetry=b1u - MO Center= -4.2D-32, 3.0D-33, 1.0D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471909 1 N s 20 -0.471909 2 N s - 2 0.352613 1 N s 16 -0.352613 2 N s - 5 -0.180731 1 N pz 19 -0.180731 2 N pz - 1 -0.152922 1 N s 15 0.152922 2 N s - 9 -0.065783 1 N pz 23 -0.065783 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266373D-01 Symmetry=b2u - MO Center= -4.3D-34, -2.9D-18, 5.7D-18, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449881 1 N py 18 0.449881 2 N py - 8 0.254644 1 N py 22 0.254644 2 N py - 11 0.035337 1 N d -1 25 -0.035337 2 N d -1 - - Vector 6 Occ=2.000000D+00 E=-4.266373D-01 Symmetry=b3u - MO Center= -2.6D-18, 3.8D-34, 2.7D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449881 1 N px 17 0.449881 2 N px - 7 0.254644 1 N px 21 0.254644 2 N px - 13 -0.035337 1 N d 1 27 0.035337 2 N d 1 - - Vector 7 Occ=2.000000D+00 E=-4.203861D-01 Symmetry=ag - MO Center= -1.2D-20, -6.1D-20, 1.0D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462851 1 N pz 19 -0.462851 2 N pz - 6 -0.304581 1 N s 20 -0.304581 2 N s - 9 0.211111 1 N pz 23 -0.211111 2 N pz - 2 -0.102759 1 N s 16 -0.102759 2 N s - 1 0.058170 1 N s 15 0.058170 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.144221D-02 Symmetry=b2g - MO Center= 2.5D-32, -8.6D-34, 4.0D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509263 1 N px 17 -0.509263 2 N px - 7 0.488169 1 N px 21 -0.488169 2 N px - - Vector 9 Occ=0.000000D+00 E=-7.144221D-02 Symmetry=b3g - MO Center= 1.0D-34, -3.0D-33, -4.7D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509263 1 N py 18 -0.509263 2 N py - 8 0.488169 1 N py 22 -0.488169 2 N py - - Vector 10 Occ=0.000000D+00 E= 3.383314D-01 Symmetry=b1u - MO Center= -1.5D-32, -3.5D-33, -3.0D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.475312 1 N s 20 -2.475312 2 N s - 9 1.888829 1 N pz 23 1.888829 2 N pz - 5 0.316895 1 N pz 19 0.316895 2 N pz - 2 0.245939 1 N s 16 -0.245939 2 N s - 1 -0.109045 1 N s 15 0.109045 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269649D-01 Symmetry=b2u - MO Center= 3.7D-34, 4.7D-20, 1.9D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662492 1 N py 18 0.662492 2 N py - 8 -0.632860 1 N py 22 -0.632860 2 N py - 11 0.073066 1 N d -1 25 -0.073066 2 N d -1 - - Vector 12 Occ=0.000000D+00 E= 6.269649D-01 Symmetry=b3u - MO Center= -1.5D-20, 1.2D-34, -3.2D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662492 1 N px 17 0.662492 2 N px - 7 -0.632860 1 N px 21 -0.632860 2 N px - 13 -0.073066 1 N d 1 27 0.073066 2 N d 1 - - Vector 13 Occ=0.000000D+00 E= 6.331178D-01 Symmetry=ag - MO Center= 7.4D-19, 2.1D-17, 2.9D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896277 1 N pz 23 -0.896277 2 N pz - 5 -0.530703 1 N pz 19 0.530703 2 N pz - 6 -0.157373 1 N s 20 -0.157373 2 N s - 2 -0.102932 1 N s 16 -0.102932 2 N s - 12 -0.088513 1 N d 0 26 -0.088513 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.859167D-01 Symmetry=b1u - MO Center= -9.2D-16, 1.1D-16, -3.0D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.212687 1 N pz 23 1.212687 2 N pz - 6 0.955160 1 N s 20 -0.955160 2 N s - 5 -0.761992 1 N pz 19 -0.761992 2 N pz - 12 0.151970 1 N d 0 26 -0.151970 2 N d 0 - 2 0.111534 1 N s 16 -0.111534 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207524D-01 Symmetry=ag - MO Center= 2.8D-18, 7.7D-18, 1.8D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039795 1 N s 16 1.039795 2 N s - 6 -0.888397 1 N s 20 -0.888397 2 N s - 5 -0.147112 1 N pz 19 0.147112 2 N pz - 12 0.088585 1 N d 0 26 0.088585 2 N d 0 - 1 -0.052992 1 N s 15 -0.052992 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371541D-01 Symmetry=b3g - MO Center= 2.4D-32, -1.1D-16, 4.3D-18, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.140004 1 N py 22 -1.140004 2 N py - 4 -0.675381 1 N py 18 0.675381 2 N py - - Vector 17 Occ=0.000000D+00 E= 7.371541D-01 Symmetry=b2g - MO Center= 9.2D-16, 4.2D-32, -4.9D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.140004 1 N px 21 -1.140004 2 N px - 3 -0.675381 1 N px 17 0.675381 2 N px - - Vector 18 Occ=0.000000D+00 E= 1.208392D+00 Symmetry=b1u - MO Center= 1.4D-19, 1.7D-19, -7.2D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.933155 1 N s 20 -4.933155 2 N s - 9 2.388796 1 N pz 23 2.388796 2 N pz - 2 -1.336735 1 N s 16 1.336735 2 N s - 5 -0.100499 1 N pz 19 -0.100499 2 N pz - 12 0.092763 1 N d 0 26 -0.092763 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465433D+00 Symmetry=b2u - MO Center= 9.9D-34, -2.9D-17, -5.4D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605113 1 N d -1 25 -0.605113 2 N d -1 - 4 -0.198794 1 N py 18 -0.198794 2 N py - - Vector 20 Occ=0.000000D+00 E= 1.465433D+00 Symmetry=b3u - MO Center= -3.5D-18, 3.1D-33, -4.5D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605113 1 N d 1 27 -0.605113 2 N d 1 - 3 0.198794 1 N px 17 0.198794 2 N px - - Vector 21 Occ=0.000000D+00 E= 1.491883D+00 Symmetry=b1g - MO Center= 1.8D-31, -3.3D-32, 6.4D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668667 1 N d -2 24 0.668667 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491885D+00 Symmetry=ag - MO Center= -5.3D-32, 2.8D-31, 6.7D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668667 1 N d 2 28 0.668667 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875530D+00 Symmetry=au - MO Center= -3.6D-17, 1.3D-17, -6.5D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753043 1 N d -2 24 -0.753043 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875532D+00 Symmetry=b1u - MO Center= -5.8D-18, -3.8D-18, -6.8D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753043 1 N d 2 28 -0.753043 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315483D+00 Symmetry=ag - MO Center= -1.5D-30, -7.6D-32, -1.0D-13, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746292 1 N d 0 26 0.746292 2 N d 0 - 2 -0.604254 1 N s 16 -0.604254 2 N s - 9 0.455758 1 N pz 23 -0.455758 2 N pz - 5 -0.385449 1 N pz 19 0.385449 2 N pz - 6 0.259173 1 N s 20 0.259173 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476330D+00 Symmetry=b2g - MO Center= 6.1D-18, -1.3D-17, 4.4D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.995001 1 N d 1 27 0.995001 2 N d 1 - 7 -0.413499 1 N px 21 0.413499 2 N px - 3 -0.101530 1 N px 17 0.101530 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.476330D+00 Symmetry=b3g - MO Center= 3.6D-17, 8.4D-18, -1.0D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.995001 1 N d -1 25 0.995001 2 N d -1 - 8 0.413499 1 N py 22 -0.413499 2 N py - 4 0.101530 1 N py 18 -0.101530 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.683211D+00 Symmetry=b1u - MO Center= -2.2D-32, 2.2D-35, 1.0D-13, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.215895 1 N s 20 -3.215895 2 N s - 9 1.793965 1 N pz 23 1.793965 2 N pz - 12 1.196827 1 N d 0 26 -1.196827 2 N d 0 - 5 0.728265 1 N pz 19 0.728265 2 N pz - 2 0.073689 1 N s 16 -0.073689 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.365386409197 0.000000000000 0.000000000000 - 0.000000000000 37.365386409197 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -7.670392 -3.835196 -3.835196 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.670392 -3.835196 -3.835196 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -8.701273 -13.689935 -13.689935 18.678597 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15506949 1.890 - 2 0.00000000 0.00000000 1.15506949 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.467 angstrom**2 - molecular volume = 39.984 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b2g -0.420 -0.071 9.495 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484410308517 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2g 0.282043488 a.u. 7.6748 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ -1.16777 - Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001629 - Magnetic Dipole 0.0000069125 - Total Oscillator Strength 0.0000070754 - - Occ. 3 ag --- Virt. 8 b2g 0.05812 X - Occ. 7 ag --- Virt. 8 b2g 0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484410308517 - Excitation energy = 0.282043488106 - Excited state energy = -109.202366820410 - - stored tddft:energy -109.20236682041049 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - Line search: - step= 0.50 grad=-3.6D-07 hess= 2.5D-06 energy= -109.202367 mode=bracket - new step= 0.07 predicted energy= -109.202367 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - -------- - Step 7 - -------- - - - 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 -0.61130729 - 2 N 7.0000 0.00000000 0.00000000 0.61130729 - - Atomic Mass - ----------- - - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 21.2083885606 - - 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 1.22261 - - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15520328 1.890 - 2 0.00000000 0.00000000 1.15520328 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.469 angstrom**2 - molecular volume = 39.986 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.763 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 b2u 12 b3u 13 ag 14 b1u 15 ag - 16 b3g 17 b2g - - Time after variat. SCF: 52.8 - Time prior to 1st pass: 52.8 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4843470458 -1.31D+02 8.43D-06 5.98D-08 53.1 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4843470551 -9.30D-09 2.42D-06 5.04D-09 53.2 - - - Total DFT energy = -109.484347055123 - One electron energy = -189.771654773771 - Coulomb energy = 72.656938272937 - Exchange-Corr. energy = -13.559845806511 - Nuclear repulsion energy = 21.208388560595 - - COSMO energy = -0.018173308371 - - Numeric. integr. density = 14.000000735339 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490728830304 - total free energy in solvent = -109.491132950693 - polarization energy contribution = -0.000404120389 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484347055123 - G(SMD-CDS) energy contribution = 0.006785895570 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446609D+01 Symmetry=ag - MO Center= 9.4D-22, -2.8D-21, 1.4D-15, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446564D+01 Symmetry=b1u - MO Center= 1.1D-19, -3.0D-19, -1.7D-15, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053553D+00 Symmetry=ag - MO Center= 8.8D-19, -5.4D-18, -1.3D-15, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341616 1 N s 16 0.341616 2 N s - 6 0.215812 1 N s 20 0.215812 2 N s - 5 0.205397 1 N pz 19 -0.205397 2 N pz - 1 -0.153465 1 N s 15 -0.153465 2 N s - 9 0.037606 1 N pz 23 -0.037606 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.818740D-01 Symmetry=b1u - MO Center= 3.3D-33, 5.4D-33, 1.1D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471907 1 N s 20 -0.471907 2 N s - 2 0.352635 1 N s 16 -0.352635 2 N s - 5 -0.180696 1 N pz 19 -0.180696 2 N pz - 1 -0.152928 1 N s 15 0.152928 2 N s - 9 -0.065759 1 N pz 23 -0.065759 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266167D-01 Symmetry=b3u - MO Center= -9.2D-19, 4.3D-34, -2.0D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449881 1 N px 17 0.449881 2 N px - 7 0.254663 1 N px 21 0.254663 2 N px - 13 -0.035333 1 N d 1 27 0.035333 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.266167D-01 Symmetry=b2u - MO Center= -2.2D-34, 5.6D-18, 2.6D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449881 1 N py 18 0.449881 2 N py - 8 0.254663 1 N py 22 0.254663 2 N py - 11 0.035333 1 N d -1 25 -0.035333 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-4.203936D-01 Symmetry=ag - MO Center= -9.2D-18, -8.4D-18, 6.9D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462857 1 N pz 19 -0.462857 2 N pz - 6 -0.304548 1 N s 20 -0.304548 2 N s - 9 0.211122 1 N pz 23 -0.211122 2 N pz - 2 -0.102763 1 N s 16 -0.102763 2 N s - 1 0.058170 1 N s 15 0.058170 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.150963D-02 Symmetry=b3g - MO Center= 2.2D-34, 1.1D-19, -1.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509272 1 N py 18 -0.509272 2 N py - 8 0.488089 1 N py 22 -0.488089 2 N py - - Vector 9 Occ=0.000000D+00 E=-7.150963D-02 Symmetry=b2g - MO Center= -5.1D-20, 2.3D-33, -4.0D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509272 1 N px 17 -0.509272 2 N px - 7 0.488089 1 N px 21 -0.488089 2 N px - - Vector 10 Occ=0.000000D+00 E= 3.382061D-01 Symmetry=b1u - MO Center= -3.3D-19, -1.2D-18, -4.8D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.473668 1 N s 20 -2.473668 2 N s - 9 1.887890 1 N pz 23 1.887890 2 N pz - 5 0.317142 1 N pz 19 0.317142 2 N pz - 2 0.245942 1 N s 16 -0.245942 2 N s - 1 -0.109040 1 N s 15 0.109040 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269696D-01 Symmetry=b2u - MO Center= -1.5D-34, 3.4D-18, -1.2D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662520 1 N py 18 0.662520 2 N py - 8 -0.632867 1 N py 22 -0.632867 2 N py - 11 0.073048 1 N d -1 25 -0.073048 2 N d -1 - - Vector 12 Occ=0.000000D+00 E= 6.269696D-01 Symmetry=b3u - MO Center= 3.9D-18, 3.2D-34, -8.1D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662520 1 N px 17 0.662520 2 N px - 7 -0.632867 1 N px 21 -0.632867 2 N px - 13 -0.073048 1 N d 1 27 0.073048 2 N d 1 - - Vector 13 Occ=0.000000D+00 E= 6.331503D-01 Symmetry=ag - MO Center= -3.0D-20, -6.1D-20, 4.7D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896209 1 N pz 23 -0.896209 2 N pz - 5 -0.530776 1 N pz 19 0.530776 2 N pz - 6 -0.157522 1 N s 20 -0.157522 2 N s - 2 -0.102734 1 N s 16 -0.102734 2 N s - 12 -0.088533 1 N d 0 26 -0.088533 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.857973D-01 Symmetry=b1u - MO Center= 1.1D-15, -7.0D-17, 4.4D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.213393 1 N pz 23 1.213393 2 N pz - 6 0.955996 1 N s 20 -0.955996 2 N s - 5 -0.761898 1 N pz 19 -0.761898 2 N pz - 12 0.151919 1 N d 0 26 -0.151919 2 N d 0 - 2 0.111536 1 N s 16 -0.111536 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207420D-01 Symmetry=ag - MO Center= -4.6D-18, -6.0D-18, -3.0D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039816 1 N s 16 1.039816 2 N s - 6 -0.888388 1 N s 20 -0.888388 2 N s - 5 -0.146974 1 N pz 19 0.146974 2 N pz - 12 0.088619 1 N d 0 26 0.088619 2 N d 0 - 1 -0.052991 1 N s 15 -0.052991 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371290D-01 Symmetry=b3g - MO Center= -1.8D-32, -9.4D-18, 4.7D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.139924 1 N py 22 -1.139924 2 N py - 4 -0.675366 1 N py 18 0.675366 2 N py - - Vector 17 Occ=0.000000D+00 E= 7.371290D-01 Symmetry=b2g - MO Center= -1.1D-15, 2.2D-32, -3.3D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.139924 1 N px 21 -1.139924 2 N px - 3 -0.675366 1 N px 17 0.675366 2 N px - - Vector 18 Occ=0.000000D+00 E= 1.208310D+00 Symmetry=b1u - MO Center= -1.2D-31, 3.9D-31, -1.8D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.931635 1 N s 20 -4.931635 2 N s - 9 2.388201 1 N pz 23 2.388201 2 N pz - 2 -1.336705 1 N s 16 1.336705 2 N s - 5 -0.100469 1 N pz 19 -0.100469 2 N pz - 12 0.092675 1 N d 0 26 -0.092675 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465338D+00 Symmetry=b2u - MO Center= -9.1D-34, 1.1D-17, -1.1D-16, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605126 1 N d -1 25 -0.605126 2 N d -1 - 4 -0.198714 1 N py 18 -0.198714 2 N py - - Vector 20 Occ=0.000000D+00 E= 1.465338D+00 Symmetry=b3u - MO Center= 1.0D-17, -6.8D-34, -5.7D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605126 1 N d 1 27 -0.605126 2 N d 1 - 3 0.198714 1 N px 17 0.198714 2 N px - - Vector 21 Occ=0.000000D+00 E= 1.491918D+00 Symmetry=b1g - MO Center= -8.1D-33, -9.7D-33, -5.1D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668684 1 N d -2 24 0.668684 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491920D+00 Symmetry=ag - MO Center= -3.2D-33, 9.7D-33, -3.5D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668684 1 N d 2 28 0.668684 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875444D+00 Symmetry=au - MO Center= -1.1D-17, -1.7D-19, 5.0D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753018 1 N d -2 24 -0.753018 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875446D+00 Symmetry=b1u - MO Center= 2.7D-18, 1.1D-18, 3.3D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753018 1 N d 2 28 -0.753018 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315243D+00 Symmetry=ag - MO Center= 2.0D-32, 1.8D-32, -4.7D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746195 1 N d 0 26 0.746195 2 N d 0 - 2 -0.604132 1 N s 16 -0.604132 2 N s - 9 0.455650 1 N pz 23 -0.455650 2 N pz - 5 -0.385463 1 N pz 19 0.385463 2 N pz - 6 0.259123 1 N s 20 0.259123 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476171D+00 Symmetry=b2g - MO Center= 1.9D-18, 1.7D-19, 1.5D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.994881 1 N d 1 27 0.994881 2 N d 1 - 7 -0.413423 1 N px 21 0.413423 2 N px - 3 -0.101402 1 N px 17 0.101402 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.476171D+00 Symmetry=b3g - MO Center= 1.1D-17, 8.0D-17, -6.9D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.994881 1 N d -1 25 0.994881 2 N d -1 - 8 0.413423 1 N py 22 -0.413423 2 N py - 4 0.101402 1 N py 18 -0.101402 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.683102D+00 Symmetry=b1u - MO Center= 2.1D-32, 4.0D-33, 4.9D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.215405 1 N s 20 -3.215405 2 N s - 9 1.793872 1 N pz 23 1.793872 2 N pz - 12 1.196788 1 N d 0 26 -1.196788 2 N d 0 - 5 0.727924 1 N pz 19 0.727924 2 N pz - 2 0.073260 1 N s 16 -0.073260 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.374043016789 0.000000000000 0.000000000000 - 0.000000000000 37.374043016789 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -7.670582 -3.835291 -3.835291 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.670582 -3.835291 -3.835291 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -8.701147 -13.692036 -13.692036 18.682925 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15520328 1.890 - 2 0.00000000 0.00000000 1.15520328 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.469 angstrom**2 - molecular volume = 39.986 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.763 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b3g -0.420 -0.072 9.494 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.3 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484347055123 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3g 0.281979817 a.u. 7.6731 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ 1.16770 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001628 - Magnetic Dipole 0.0000069114 - Total Oscillator Strength 0.0000070742 - - Occ. 3 ag --- Virt. 8 b3g -0.05812 X - Occ. 7 ag --- Virt. 8 b3g -0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484347055123 - Excitation energy = 0.281979816844 - Excited state energy = -109.202367238278 - - stored tddft:energy -109.20236723827837 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_n2_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15520328 1.890 - 2 0.00000000 0.00000000 1.15520328 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.469 angstrom**2 - molecular volume = 39.986 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.763 - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 54.6s wall: 54.6s - - nroot: 1 -TDDFT Energy Check( 1) = 0.28197981685945 - - -Iterative solution of linear equations - No. of variables 147 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 55.3 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 1.88D-02 55.4 - 2 2 3.15D-03 55.6 - 3 3 7.92D-04 55.7 - 4 4 3.68D-05 55.9 - 5 5 4.09D-07 56.0 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 0.000000 - 1 0 1 0 -0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -7.591946 - 2 1 1 0 0.000000 - 2 1 0 1 0.000000 - 2 0 2 0 -8.477808 - 2 0 1 1 -0.000000 - 2 0 0 2 -7.535454 - - - No. of electrons (tr(P*S)): 0.1400000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #* - (1) GS equilibrium total free energy = -109.4911329507 - (2) GS polarization free energy = -0.0004041204 ( -0.0110 eV) - (3) GSRF ES total free energy = -109.2091531338 - (4) GSRF ES polarization free energy = 0.0007308413 ( 0.0199 eV) - (5) GSRF excitation energy (3) - (1) = 0.2819798168 ( 7.6731 eV) - (6) VEM ES total free energy = -109.1995510327 - (7) VEM ES polarization free energy = 0.0001404277 ( 0.0038 eV) - (8) fast polarization component of (7) = -0.0002155518 ( -0.0059 eV) - (9) 1/2 * delV * delQdyn term = -0.0005904136 ( -0.0161 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.2915819180 ( 7.9344 eV) - - Number of VEM iterations has reached maximum of 9 - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N 0.000000 0.000000 -1.155203 -0.000000 -0.000000 -0.000541 - 2 N 0.000000 0.000000 1.155203 0.000000 0.000000 0.000541 - - TDDFT Gradient time cpu: 2.2s wall: 2.2s - no constraints, skipping 0. - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -109.20236724 1.6D-08 0.00054 0.00054 0.00001 0.00002 56.8 - 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 1.22261 0.00054 - - Restricting overall step due to uphill motion. alpha= 0.90 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15493773 1.890 - 2 0.00000000 0.00000000 1.15493773 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.465 angstrom**2 - molecular volume = 39.983 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.760 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b3u - 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 b2u 12 b3u 13 ag 14 b1u 15 ag - 16 b3g 17 b2g - - Time after variat. SCF: 56.9 - Time prior to 1st pass: 56.9 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4844725121 -1.31D+02 1.71D-05 2.54D-07 57.1 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4844725504 -3.83D-08 5.29D-06 2.65D-08 57.3 - - - Total DFT energy = -109.484472550351 - One electron energy = -189.781858380166 - Coulomb energy = 72.662509778941 - Exchange-Corr. energy = -13.560207807489 - Nuclear repulsion energy = 21.213264814504 - - COSMO energy = -0.018180956140 - - Numeric. integr. density = 14.000000733658 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490853650330 - total free energy in solvent = -109.491258073629 - polarization energy contribution = -0.000404423299 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484472550351 - G(SMD-CDS) energy contribution = 0.006785523278 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446599D+01 Symmetry=ag - MO Center= -2.6D-19, -6.1D-19, 4.2D-11, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446553D+01 Symmetry=b1u - MO Center= -2.7D-19, -6.3D-19, -4.2D-11, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053680D+00 Symmetry=ag - MO Center= -1.2D-16, -3.5D-17, -1.2D-14, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341609 1 N s 16 0.341609 2 N s - 6 0.215748 1 N s 20 0.215748 2 N s - 5 0.205452 1 N pz 19 -0.205452 2 N pz - 1 -0.153475 1 N s 15 -0.153475 2 N s - 9 0.037595 1 N pz 23 -0.037595 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.817859D-01 Symmetry=b1u - MO Center= 4.4D-19, -1.5D-19, 8.2D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471910 1 N s 20 -0.471910 2 N s - 2 0.352593 1 N s 16 -0.352593 2 N s - 5 -0.180766 1 N pz 19 -0.180766 2 N pz - 1 -0.152917 1 N s 15 0.152917 2 N s - 9 -0.065805 1 N pz 23 -0.065805 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266658D-01 Symmetry=b3u - MO Center= 1.3D-16, -2.3D-33, 1.8D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449883 1 N px 17 0.449883 2 N px - 7 0.254623 1 N px 21 0.254623 2 N px - 13 -0.035340 1 N d 1 27 0.035340 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.266658D-01 Symmetry=b2u - MO Center= -4.6D-34, 3.3D-17, -1.9D-18, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449883 1 N py 18 0.449883 2 N py - 8 0.254623 1 N py 22 0.254623 2 N py - 11 0.035340 1 N d -1 25 -0.035340 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-4.203865D-01 Symmetry=ag - MO Center= 1.9D-17, -1.5D-17, 6.5D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462846 1 N pz 19 -0.462846 2 N pz - 6 -0.304613 1 N s 20 -0.304613 2 N s - 9 0.211097 1 N pz 23 -0.211097 2 N pz - 2 -0.102756 1 N s 16 -0.102756 2 N s - 1 0.058170 1 N s 15 0.058170 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.138335D-02 Symmetry=b2g - MO Center= -3.4D-19, 1.3D-33, 1.9D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509258 1 N px 17 -0.509258 2 N px - 7 0.488243 1 N px 21 -0.488243 2 N px - - Vector 9 Occ=0.000000D+00 E=-7.138335D-02 Symmetry=b3g - MO Center= 7.5D-34, 3.9D-19, -1.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509258 1 N py 18 -0.509258 2 N py - 8 0.488243 1 N py 22 -0.488243 2 N py - - Vector 10 Occ=0.000000D+00 E= 3.384491D-01 Symmetry=b1u - MO Center= -3.9D-20, -5.5D-19, -3.0D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.476905 1 N s 20 -2.476905 2 N s - 9 1.889734 1 N pz 23 1.889734 2 N pz - 5 0.316661 1 N pz 19 0.316661 2 N pz - 2 0.245938 1 N s 16 -0.245938 2 N s - 1 -0.109050 1 N s 15 0.109050 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269547D-01 Symmetry=b3u - MO Center= -6.9D-18, -1.3D-34, 8.4D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662463 1 N px 17 0.662463 2 N px - 7 -0.632854 1 N px 21 -0.632854 2 N px - 13 -0.073083 1 N d 1 27 0.073083 2 N d 1 - - Vector 12 Occ=0.000000D+00 E= 6.269547D-01 Symmetry=b2u - MO Center= 3.1D-34, 4.2D-18, -2.1D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662463 1 N py 18 0.662463 2 N py - 8 -0.632854 1 N py 22 -0.632854 2 N py - 11 0.073083 1 N d -1 25 -0.073083 2 N d -1 - - Vector 13 Occ=0.000000D+00 E= 6.330811D-01 Symmetry=ag - MO Center= -2.7D-18, 3.3D-18, -4.9D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896345 1 N pz 23 -0.896345 2 N pz - 5 -0.530629 1 N pz 19 0.530629 2 N pz - 6 -0.157222 1 N s 20 -0.157222 2 N s - 2 -0.103133 1 N s 16 -0.103133 2 N s - 12 -0.088495 1 N d 0 26 -0.088495 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.860267D-01 Symmetry=b1u - MO Center= 2.1D-16, 2.6D-15, 3.3D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.212017 1 N pz 23 1.212017 2 N pz - 6 0.954368 1 N s 20 -0.954368 2 N s - 5 -0.762081 1 N pz 19 -0.762081 2 N pz - 12 0.152019 1 N d 0 26 -0.152019 2 N d 0 - 2 0.111532 1 N s 16 -0.111532 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207574D-01 Symmetry=ag - MO Center= -7.6D-20, -7.1D-20, -2.8D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039773 1 N s 16 1.039773 2 N s - 6 -0.888406 1 N s 20 -0.888406 2 N s - 5 -0.147250 1 N pz 19 0.147250 2 N pz - 12 0.088550 1 N d 0 26 0.088550 2 N d 0 - 1 -0.052994 1 N s 15 -0.052994 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371736D-01 Symmetry=b2g - MO Center= -1.6D-16, -1.2D-32, -1.0D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.140085 1 N px 21 -1.140085 2 N px - 3 -0.675393 1 N px 17 0.675393 2 N px - - Vector 17 Occ=0.000000D+00 E= 7.371736D-01 Symmetry=b3g - MO Center= -1.9D-31, -2.6D-15, -7.1D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.140085 1 N py 22 -1.140085 2 N py - 4 -0.675393 1 N py 18 0.675393 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.208467D+00 Symmetry=b1u - MO Center= -3.2D-19, 1.1D-19, 7.2D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.934654 1 N s 20 -4.934654 2 N s - 9 2.389384 1 N pz 23 2.389384 2 N pz - 2 -1.336764 1 N s 16 1.336764 2 N s - 5 -0.100527 1 N pz 19 -0.100527 2 N pz - 12 0.092846 1 N d 0 26 -0.092846 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465519D+00 Symmetry=b3u - MO Center= -1.5D-17, 1.3D-33, -3.9D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605100 1 N d 1 27 -0.605100 2 N d 1 - 3 0.198872 1 N px 17 0.198872 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.465519D+00 Symmetry=b2u - MO Center= -8.4D-33, 9.4D-18, 1.6D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605100 1 N d -1 25 -0.605100 2 N d -1 - 4 -0.198872 1 N py 18 -0.198872 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.491841D+00 Symmetry=b1g - MO Center= 2.1D-32, 1.3D-35, 3.1D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668649 1 N d -2 24 0.668649 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491843D+00 Symmetry=ag - MO Center= 1.7D-32, 5.5D-33, 2.0D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668649 1 N d 2 28 0.668649 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875607D+00 Symmetry=au - MO Center= 2.8D-17, 1.8D-17, -3.1D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753068 1 N d -2 24 -0.753068 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875609D+00 Symmetry=b1u - MO Center= -5.2D-19, -3.9D-18, -1.9D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753068 1 N d 2 28 -0.753068 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315712D+00 Symmetry=ag - MO Center= 5.7D-31, -4.4D-31, -4.9D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746387 1 N d 0 26 0.746387 2 N d 0 - 2 -0.604375 1 N s 16 -0.604375 2 N s - 9 0.455865 1 N pz 23 -0.455865 2 N pz - 5 -0.385436 1 N pz 19 0.385436 2 N pz - 6 0.259223 1 N s 20 0.259223 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476480D+00 Symmetry=b2g - MO Center= -4.2D-17, -1.8D-17, 4.4D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.995119 1 N d 1 27 0.995119 2 N d 1 - 7 -0.413574 1 N px 21 0.413574 2 N px - 3 -0.101655 1 N px 17 0.101655 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.476480D+00 Symmetry=b3g - MO Center= -2.8D-17, -2.3D-17, -1.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.995119 1 N d -1 25 0.995119 2 N d -1 - 8 0.413574 1 N py 22 -0.413574 2 N py - 4 0.101655 1 N py 18 -0.101655 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.683310D+00 Symmetry=b1u - MO Center= 2.4D-33, 4.2D-32, 4.9D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.216386 1 N s 20 -3.216386 2 N s - 9 1.794061 1 N pz 23 1.794061 2 N pz - 12 1.196866 1 N d 0 26 -1.196866 2 N d 0 - 5 0.728599 1 N pz 19 0.728599 2 N pz - 2 0.074110 1 N s 16 -0.074110 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.356862787461 0.000000000000 0.000000000000 - 0.000000000000 37.356862787461 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -7.670164 -3.835082 -3.835082 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.670164 -3.835082 -3.835082 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -8.701334 -13.687835 -13.687835 18.674336 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15493773 1.890 - 2 0.00000000 0.00000000 1.15493773 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.465 angstrom**2 - molecular volume = 39.983 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.760 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b2g -0.420 -0.071 9.497 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484472550351 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2g 0.282106376 a.u. 7.6765 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ 1.16784 - Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001631 - Magnetic Dipole 0.0000069135 - Total Oscillator Strength 0.0000070766 - - Occ. 3 ag --- Virt. 8 b2g -0.05812 X - Occ. 7 ag --- Virt. 8 b2g -0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484472550351 - Excitation energy = 0.282106375642 - Excited state energy = -109.202366174709 - - stored tddft:energy -109.2023661747089 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - Line search: - step= 0.90 grad=-3.2D-07 hess= 1.7D-06 energy= -109.202366 mode=bracket - new step= 0.10 predicted energy= -109.202367 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - -------- - Step 8 - -------- - - - 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 -0.61129235 - 2 N 7.0000 0.00000000 0.00000000 0.61129235 - - Atomic Mass - ----------- - - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 21.2089069665 - - 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 1.22258 - - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15517504 1.890 - 2 0.00000000 0.00000000 1.15517504 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.469 angstrom**2 - molecular volume = 39.985 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.763 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b3u 12 b2u 13 ag 14 b1u 15 ag - 16 b2g 17 b3g - - Time after variat. SCF: 58.7 - Time prior to 1st pass: 58.7 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4843603780 -1.31D+02 1.49D-05 1.87D-07 58.9 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4843604069 -2.90D-08 4.28D-06 1.57D-08 59.1 - - - Total DFT energy = -109.484360406950 - One electron energy = -189.772528915665 - Coulomb energy = 72.657293472100 - Exchange-Corr. energy = -13.559855697458 - Nuclear repulsion energy = 21.208906966527 - - COSMO energy = -0.018176232454 - - Numeric. integr. density = 14.000000735171 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490742043894 - total free energy in solvent = -109.491146262933 - polarization energy contribution = -0.000404219039 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484360406950 - G(SMD-CDS) energy contribution = 0.006785855983 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446610D+01 Symmetry=ag - MO Center= -6.8D-37, -8.3D-37, 1.0D-16, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446564D+01 Symmetry=b1u - MO Center= -1.0D-38, -1.3D-38, -1.1D-16, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053577D+00 Symmetry=ag - MO Center= -4.6D-33, -6.5D-33, -1.4D-17, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341616 1 N s 16 0.341616 2 N s - 6 0.215803 1 N s 20 0.215803 2 N s - 5 0.205405 1 N pz 19 -0.205405 2 N pz - 1 -0.153466 1 N s 15 -0.153466 2 N s - 9 0.037605 1 N pz 23 -0.037605 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.818708D-01 Symmetry=b1u - MO Center= -3.0D-18, -3.7D-18, 5.1D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471906 1 N s 20 -0.471906 2 N s - 2 0.352632 1 N s 16 -0.352632 2 N s - 5 -0.180704 1 N pz 19 -0.180704 2 N pz - 1 -0.152927 1 N s 15 0.152927 2 N s - 9 -0.065763 1 N pz 23 -0.065763 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266296D-01 Symmetry=b2u - MO Center= 2.7D-34, -3.3D-32, 5.6D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449883 1 N py 18 0.449883 2 N py - 8 0.254656 1 N py 22 0.254656 2 N py - 11 0.035335 1 N d -1 25 -0.035335 2 N d -1 - - Vector 6 Occ=2.000000D+00 E=-4.266296D-01 Symmetry=b3u - MO Center= 9.9D-33, 1.4D-33, 9.7D-18, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449883 1 N px 17 0.449883 2 N px - 7 0.254656 1 N px 21 0.254656 2 N px - 13 -0.035335 1 N d 1 27 0.035335 2 N d 1 - - Vector 7 Occ=2.000000D+00 E=-4.204001D-01 Symmetry=ag - MO Center= 9.0D-20, 2.9D-20, -5.8D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462856 1 N pz 19 -0.462856 2 N pz - 6 -0.304554 1 N s 20 -0.304554 2 N s - 9 0.211117 1 N pz 23 -0.211117 2 N pz - 2 -0.102764 1 N s 16 -0.102764 2 N s - 1 0.058171 1 N s 15 0.058171 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.150337D-02 Symmetry=b3g - MO Center= -8.1D-34, 3.7D-18, 1.9D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509274 1 N py 18 -0.509274 2 N py - 8 0.488100 1 N py 22 -0.488100 2 N py - - Vector 9 Occ=0.000000D+00 E=-7.150337D-02 Symmetry=b2g - MO Center= 3.0D-18, 2.7D-36, 1.0D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509274 1 N px 17 -0.509274 2 N px - 7 0.488100 1 N px 21 -0.488100 2 N px - - Vector 10 Occ=0.000000D+00 E= 3.382268D-01 Symmetry=b1u - MO Center= 4.1D-19, -1.3D-18, 3.2D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.473989 1 N s 20 -2.473989 2 N s - 9 1.888067 1 N pz 23 1.888067 2 N pz - 5 0.317100 1 N pz 19 0.317100 2 N pz - 2 0.245944 1 N s 16 -0.245944 2 N s - 1 -0.109041 1 N s 15 0.109041 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269626D-01 Symmetry=b2u - MO Center= -3.0D-34, -8.1D-20, -7.4D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662512 1 N py 18 0.662512 2 N py - 8 -0.632867 1 N py 22 -0.632867 2 N py - 11 0.073051 1 N d -1 25 -0.073051 2 N d -1 - - Vector 12 Occ=0.000000D+00 E= 6.269626D-01 Symmetry=b3u - MO Center= -1.2D-19, 1.9D-34, 1.2D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662512 1 N px 17 0.662512 2 N px - 7 -0.632867 1 N px 21 -0.632867 2 N px - 13 -0.073051 1 N d 1 27 0.073051 2 N d 1 - - Vector 13 Occ=0.000000D+00 E= 6.331386D-01 Symmetry=ag - MO Center= -5.5D-18, 6.9D-18, 6.3D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896223 1 N pz 23 -0.896223 2 N pz - 5 -0.530758 1 N pz 19 0.530758 2 N pz - 6 -0.157484 1 N s 20 -0.157484 2 N s - 2 -0.102784 1 N s 16 -0.102784 2 N s - 12 -0.088530 1 N d 0 26 -0.088530 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.858145D-01 Symmetry=b1u - MO Center= -8.1D-17, -1.8D-19, -6.2D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.213269 1 N pz 23 1.213269 2 N pz - 6 0.955855 1 N s 20 -0.955855 2 N s - 5 -0.761915 1 N pz 19 -0.761915 2 N pz - 12 0.151928 1 N d 0 26 -0.151928 2 N d 0 - 2 0.111535 1 N s 16 -0.111535 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207387D-01 Symmetry=ag - MO Center= 1.1D-19, 1.5D-19, -2.0D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039810 1 N s 16 1.039810 2 N s - 6 -0.888392 1 N s 20 -0.888392 2 N s - 5 -0.147007 1 N pz 19 0.147007 2 N pz - 12 0.088611 1 N d 0 26 0.088611 2 N d 0 - 1 -0.052991 1 N s 15 -0.052991 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371287D-01 Symmetry=b2g - MO Center= 8.2D-17, 1.5D-33, 6.3D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.139943 1 N px 21 -1.139943 2 N px - 3 -0.675367 1 N px 17 0.675367 2 N px - - Vector 17 Occ=0.000000D+00 E= 7.371287D-01 Symmetry=b3g - MO Center= 3.0D-34, 6.4D-19, 1.8D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.139943 1 N py 22 -1.139943 2 N py - 4 -0.675367 1 N py 18 0.675367 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.208322D+00 Symmetry=b1u - MO Center= -3.8D-18, 1.1D-17, -9.3D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.931957 1 N s 20 -4.931957 2 N s - 9 2.388327 1 N pz 23 2.388327 2 N pz - 2 -1.336711 1 N s 16 1.336711 2 N s - 5 -0.100474 1 N pz 19 -0.100474 2 N pz - 12 0.092692 1 N d 0 26 -0.092692 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465350D+00 Symmetry=b2u - MO Center= -3.7D-33, -7.0D-18, 2.7D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605124 1 N d -1 25 -0.605124 2 N d -1 - 4 -0.198731 1 N py 18 -0.198731 2 N py - - Vector 20 Occ=0.000000D+00 E= 1.465350D+00 Symmetry=b3u - MO Center= 5.5D-18, -7.9D-34, -6.4D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605124 1 N d 1 27 -0.605124 2 N d 1 - 3 0.198731 1 N px 17 0.198731 2 N px - - Vector 21 Occ=0.000000D+00 E= 1.491903D+00 Symmetry=b1g - MO Center= 1.8D-31, -5.8D-32, -6.4D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668680 1 N d -2 24 0.668680 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491905D+00 Symmetry=ag - MO Center= 1.6D-31, -6.3D-31, -7.3D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668680 1 N d 2 28 0.668680 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875455D+00 Symmetry=au - MO Center= -1.4D-16, -5.2D-17, 6.5D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753023 1 N d -2 24 -0.753023 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875457D+00 Symmetry=b1u - MO Center= 5.7D-17, -1.7D-16, 7.2D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753023 1 N d 2 28 -0.753023 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315286D+00 Symmetry=ag - MO Center= 3.2D-33, 6.7D-32, -4.5D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746215 1 N d 0 26 0.746215 2 N d 0 - 2 -0.604158 1 N s 16 -0.604158 2 N s - 9 0.455673 1 N pz 23 -0.455673 2 N pz - 5 -0.385461 1 N pz 19 0.385461 2 N pz - 6 0.259133 1 N s 20 0.259133 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476197D+00 Symmetry=b2g - MO Center= -5.4D-17, 5.2D-17, -3.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.994906 1 N d 1 27 0.994906 2 N d 1 - 7 -0.413440 1 N px 21 0.413440 2 N px - 3 -0.101428 1 N px 17 0.101428 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.476197D+00 Symmetry=b3g - MO Center= 1.4D-16, 1.6D-16, 1.8D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.994906 1 N d -1 25 0.994906 2 N d -1 - 8 0.413440 1 N py 22 -0.413440 2 N py - 4 0.101428 1 N py 18 -0.101428 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.683117D+00 Symmetry=b1u - MO Center= -2.2D-33, -6.1D-34, 4.4D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.215515 1 N s 20 -3.215515 2 N s - 9 1.793896 1 N pz 23 1.793896 2 N pz - 12 1.196796 1 N d 0 26 -1.196796 2 N d 0 - 5 0.727994 1 N pz 19 0.727994 2 N pz - 2 0.073349 1 N s 16 -0.073349 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.372215983566 0.000000000000 0.000000000000 - 0.000000000000 37.372215983566 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.670499 -3.835250 -3.835250 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.670499 -3.835250 -3.835250 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -8.701110 -13.691561 -13.691561 18.682011 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15517504 1.890 - 2 0.00000000 0.00000000 1.15517504 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.469 angstrom**2 - molecular volume = 39.985 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.763 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b3g -0.420 -0.072 9.494 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484360406950 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3g 0.281993347 a.u. 7.6734 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ 1.16771 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001628 - Magnetic Dipole 0.0000069116 - Total Oscillator Strength 0.0000070744 - - Occ. 3 ag --- Virt. 8 b3g -0.05812 X - Occ. 7 ag --- Virt. 8 b3g -0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484360406950 - Excitation energy = 0.281993346564 - Excited state energy = -109.202367060386 - - stored tddft:energy -109.20236706038555 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_n2_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15517504 1.890 - 2 0.00000000 0.00000000 1.15517504 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.469 angstrom**2 - molecular volume = 39.985 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.763 - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 60.4s wall: 60.4s - - nroot: 1 -TDDFT Energy Check( 1) = 0.28199334657924 - - -Iterative solution of linear equations - No. of variables 147 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 61.1 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 1.88D-02 61.2 - 2 2 3.15D-03 61.4 - 3 3 7.92D-04 61.5 - 4 4 3.68D-05 61.7 - 5 5 4.09D-07 61.8 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 0.000000 - 1 0 1 0 -0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -7.591859 - 2 1 1 0 -0.000000 - 2 1 0 1 0.000000 - 2 0 2 0 -8.477724 - 2 0 1 1 -0.000000 - 2 0 0 2 -7.535453 - - - No. of electrons (tr(P*S)): 0.1400000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #* - (1) GS equilibrium total free energy = -109.4911462629 - (2) GS polarization free energy = -0.0004042190 ( -0.0110 eV) - (3) GSRF ES total free energy = -109.2091529164 - (4) GSRF ES polarization free energy = 0.0007309170 ( 0.0199 eV) - (5) GSRF excitation energy (3) - (1) = 0.2819933466 ( 7.6734 eV) - (6) VEM ES total free energy = -109.1995643162 - (7) VEM ES polarization free energy = 0.0001404747 ( 0.0038 eV) - (8) fast polarization component of (7) = -0.0002155416 ( -0.0059 eV) - (9) 1/2 * delV * delQdyn term = -0.0005904423 ( -0.0161 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.2915819467 ( 7.9344 eV) - - Number of VEM iterations has reached maximum of 9 - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N 0.000000 0.000000 -1.155175 0.000000 -0.000000 -0.000491 - 2 N 0.000000 0.000000 1.155175 -0.000000 0.000000 0.000491 - - TDDFT Gradient time cpu: 2.3s wall: 2.3s - no constraints, skipping 0. - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -109.20236706 1.8D-07 0.00049 0.00049 0.00002 0.00003 62.6 - 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 1.22258 0.00049 - - Restricting overall step due to uphill motion. alpha= 0.50 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15504111 1.890 - 2 0.00000000 0.00000000 1.15504111 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.467 angstrom**2 - molecular volume = 39.984 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.761 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b2u - 6 b3u 7 ag 8 b3g 9 b2g 10 b1u - 11 b2u 12 b3u 13 ag 14 b1u 15 ag - 16 b2g 17 b3g - - Time after variat. SCF: 62.7 - Time prior to 1st pass: 62.7 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4844237083 -1.31D+02 8.24D-06 5.54D-08 62.9 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4844237172 -8.86D-09 2.15D-06 3.54D-09 63.1 - - - Total DFT energy = -109.484423717166 - One electron energy = -189.777850675064 - Coulomb energy = 72.660301149182 - Exchange-Corr. energy = -13.560062234689 - Nuclear repulsion energy = 21.211366186171 - - COSMO energy = -0.018178142766 - - Numeric. integr. density = 14.000000734324 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490805074844 - total free energy in solvent = -109.491209385381 - polarization energy contribution = -0.000404310537 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484423717166 - G(SMD-CDS) energy contribution = 0.006785668214 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446603D+01 Symmetry=ag - MO Center= -1.2D-38, -1.2D-38, -5.7D-17, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446557D+01 Symmetry=b1u - MO Center= 2.6D-36, 4.3D-36, 7.2D-17, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053630D+00 Symmetry=ag - MO Center= -3.1D-19, -3.1D-18, -6.2D-17, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341611 1 N s 16 0.341611 2 N s - 6 0.215773 1 N s 20 0.215773 2 N s - 5 0.205430 1 N pz 19 -0.205430 2 N pz - 1 -0.153471 1 N s 15 -0.153471 2 N s - 9 0.037599 1 N pz 23 -0.037599 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.818196D-01 Symmetry=b1u - MO Center= -7.3D-18, -5.3D-17, 5.4D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471909 1 N s 20 -0.471909 2 N s - 2 0.352609 1 N s 16 -0.352609 2 N s - 5 -0.180739 1 N pz 19 -0.180739 2 N pz - 1 -0.152921 1 N s 15 0.152921 2 N s - 9 -0.065788 1 N pz 23 -0.065788 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266460D-01 Symmetry=b2u - MO Center= -2.7D-32, 3.1D-18, 9.9D-18, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449882 1 N py 18 0.449882 2 N py - 8 0.254638 1 N py 22 0.254638 2 N py - 11 0.035338 1 N d -1 25 -0.035338 2 N d -1 - - Vector 6 Occ=2.000000D+00 E=-4.266460D-01 Symmetry=b3u - MO Center= 2.1D-19, 8.3D-33, -1.1D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449882 1 N px 17 0.449882 2 N px - 7 0.254638 1 N px 21 0.254638 2 N px - 13 -0.035338 1 N d 1 27 0.035338 2 N d 1 - - Vector 7 Occ=2.000000D+00 E=-4.203886D-01 Symmetry=ag - MO Center= -2.8D-31, 7.4D-31, -5.9D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462850 1 N pz 19 -0.462850 2 N pz - 6 -0.304588 1 N s 20 -0.304588 2 N s - 9 0.211107 1 N pz 23 -0.211107 2 N pz - 2 -0.102759 1 N s 16 -0.102759 2 N s - 1 0.058170 1 N s 15 0.058170 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.143192D-02 Symmetry=b2g - MO Center= -1.3D-17, -9.7D-34, 2.1D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509263 1 N px 17 -0.509263 2 N px - 7 0.488184 1 N px 21 -0.488184 2 N px - - Vector 9 Occ=0.000000D+00 E=-7.143192D-02 Symmetry=b3g - MO Center= 7.2D-35, 5.3D-17, 7.8D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509263 1 N py 18 -0.509263 2 N py - 8 0.488184 1 N py 22 -0.488184 2 N py - - Vector 10 Occ=0.000000D+00 E= 3.383551D-01 Symmetry=b1u - MO Center= 1.7D-16, 1.5D-16, 8.3D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.475647 1 N s 20 -2.475647 2 N s - 9 1.889018 1 N pz 23 1.889018 2 N pz - 5 0.316848 1 N pz 19 0.316848 2 N pz - 2 0.245939 1 N s 16 -0.245939 2 N s - 1 -0.109046 1 N s 15 0.109046 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269609D-01 Symmetry=b3u - MO Center= 5.4D-20, -2.0D-33, -9.1D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662485 1 N px 17 0.662485 2 N px - 7 -0.632859 1 N px 21 -0.632859 2 N px - 13 -0.073069 1 N d 1 27 0.073069 2 N d 1 - - Vector 12 Occ=0.000000D+00 E= 6.269609D-01 Symmetry=b2u - MO Center= -7.9D-33, 1.5D-20, -2.8D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662485 1 N py 18 0.662485 2 N py - 8 -0.632859 1 N py 22 -0.632859 2 N py - 11 0.073069 1 N d -1 25 -0.073069 2 N d -1 - - Vector 13 Occ=0.000000D+00 E= 6.331084D-01 Symmetry=ag - MO Center= 3.4D-18, -8.1D-19, -2.4D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896292 1 N pz 23 -0.896292 2 N pz - 5 -0.530687 1 N pz 19 0.530687 2 N pz - 6 -0.157339 1 N s 20 -0.157339 2 N s - 2 -0.102978 1 N s 16 -0.102978 2 N s - 12 -0.088510 1 N d 0 26 -0.088510 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.859380D-01 Symmetry=b1u - MO Center= -4.5D-31, 4.9D-32, 8.1D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.212550 1 N pz 23 1.212550 2 N pz - 6 0.955000 1 N s 20 -0.955000 2 N s - 5 -0.762010 1 N pz 19 -0.762010 2 N pz - 12 0.151980 1 N d 0 26 -0.151980 2 N d 0 - 2 0.111534 1 N s 16 -0.111534 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207519D-01 Symmetry=ag - MO Center= 1.2D-19, 2.4D-21, 9.6D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039790 1 N s 16 1.039790 2 N s - 6 -0.888399 1 N s 20 -0.888399 2 N s - 5 -0.147143 1 N pz 19 0.147143 2 N pz - 12 0.088577 1 N d 0 26 0.088577 2 N d 0 - 1 -0.052993 1 N s 15 -0.052993 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371566D-01 Symmetry=b3g - MO Center= 2.5D-33, -1.5D-16, 2.1D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.140022 1 N py 22 -1.140022 2 N py - 4 -0.675383 1 N py 18 0.675383 2 N py - - Vector 17 Occ=0.000000D+00 E= 7.371566D-01 Symmetry=b2g - MO Center= -1.5D-16, 2.8D-33, 1.2D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.140022 1 N px 21 -1.140022 2 N px - 3 -0.675383 1 N px 17 0.675383 2 N px - - Vector 18 Occ=0.000000D+00 E= 1.208406D+00 Symmetry=b1u - MO Center= -4.7D-19, -4.8D-19, 6.8D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.933478 1 N s 20 -4.933478 2 N s - 9 2.388923 1 N pz 23 2.388923 2 N pz - 2 -1.336741 1 N s 16 1.336741 2 N s - 5 -0.100504 1 N pz 19 -0.100504 2 N pz - 12 0.092780 1 N d 0 26 -0.092780 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465449D+00 Symmetry=b3u - MO Center= -3.4D-18, -3.6D-34, -4.5D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605110 1 N d 1 27 -0.605110 2 N d 1 - 3 0.198811 1 N px 17 0.198811 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.465449D+00 Symmetry=b2u - MO Center= -6.7D-34, 8.5D-19, 1.8D-19, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605110 1 N d -1 25 -0.605110 2 N d -1 - 4 -0.198811 1 N py 18 -0.198811 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.491872D+00 Symmetry=b1g - MO Center= 7.9D-33, 7.3D-33, 3.5D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668663 1 N d -2 24 0.668663 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491873D+00 Symmetry=ag - MO Center= 8.2D-33, 2.0D-32, 3.1D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668663 1 N d 2 28 0.668663 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875544D+00 Symmetry=au - MO Center= 2.2D-17, 2.8D-18, -3.5D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753048 1 N d -2 24 -0.753048 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875546D+00 Symmetry=b1u - MO Center= 4.6D-20, -1.1D-18, -3.1D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753048 1 N d 2 28 -0.753048 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315530D+00 Symmetry=ag - MO Center= 2.2D-31, 1.3D-30, -4.8D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746312 1 N d 0 26 0.746312 2 N d 0 - 2 -0.604280 1 N s 16 -0.604280 2 N s - 9 0.455781 1 N pz 23 -0.455781 2 N pz - 5 -0.385446 1 N pz 19 0.385446 2 N pz - 6 0.259184 1 N s 20 0.259184 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476360D+00 Symmetry=b3g - MO Center= -2.2D-17, 3.2D-18, 1.4D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.995027 1 N d -1 25 0.995027 2 N d -1 - 8 0.413515 1 N py 22 -0.413515 2 N py - 4 0.101557 1 N py 18 -0.101557 2 N py - - Vector 27 Occ=0.000000D+00 E= 2.476360D+00 Symmetry=b2g - MO Center= 4.1D-18, -2.8D-18, 2.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.995027 1 N d 1 27 0.995027 2 N d 1 - 7 -0.413515 1 N px 21 0.413515 2 N px - 3 -0.101557 1 N px 17 0.101557 2 N px - - Vector 28 Occ=0.000000D+00 E= 2.683230D+00 Symmetry=b1u - MO Center= -1.0D-33, -9.0D-34, 4.2D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.216003 1 N s 20 -3.216003 2 N s - 9 1.793987 1 N pz 23 1.793987 2 N pz - 12 1.196835 1 N d 0 26 -1.196835 2 N d 0 - 5 0.728336 1 N pz 19 0.728336 2 N pz - 2 0.073779 1 N s 16 -0.073779 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.363550708628 0.000000000000 0.000000000000 - 0.000000000000 37.363550708628 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.670330 -3.835165 -3.835165 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.670330 -3.835165 -3.835165 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -8.701268 -13.689474 -13.689474 18.677680 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15504111 1.890 - 2 0.00000000 0.00000000 1.15504111 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.467 angstrom**2 - molecular volume = 39.984 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.761 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b2g -0.420 -0.071 9.496 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484423717166 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2g 0.282057046 a.u. 7.6752 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -1.16779 - Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001630 - Magnetic Dipole 0.0000069127 - Total Oscillator Strength 0.0000070757 - - Occ. 3 ag --- Virt. 8 b2g 0.05812 X - Occ. 7 ag --- Virt. 8 b2g 0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484423717166 - Excitation energy = 0.282057045931 - Excited state energy = -109.202366671236 - - stored tddft:energy -109.20236667123552 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - Line search: - step= 0.50 grad=-2.6D-07 hess= 2.1D-06 energy= -109.202367 mode=bracket - new step= 0.06 predicted energy= -109.202367 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - -------- - Step 9 - -------- - - - 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 -0.61128340 - 2 N 7.0000 0.00000000 0.00000000 0.61128340 - - Atomic Mass - ----------- - - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 21.2092175691 - - 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 1.22257 - - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15515813 1.890 - 2 0.00000000 0.00000000 1.15515813 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.468 angstrom**2 - molecular volume = 39.985 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.763 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 b3u 12 b2u 13 ag 14 b1u 15 ag - 16 b3g 17 b2g - - Time after variat. SCF: 64.5 - Time prior to 1st pass: 64.5 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4843684007 -1.31D+02 7.38D-06 4.59D-08 64.7 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4843684078 -7.13D-09 2.13D-06 3.91D-09 64.9 - - - Total DFT energy = -109.484368407792 - One electron energy = -189.773305967408 - Coulomb energy = 72.657791435641 - Exchange-Corr. energy = -13.559896023127 - Nuclear repulsion energy = 21.209217569109 - - COSMO energy = -0.018175422007 - - Numeric. integr. density = 14.000000735062 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490750042573 - total free energy in solvent = -109.491154240057 - polarization energy contribution = -0.000404197483 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484368407792 - G(SMD-CDS) energy contribution = 0.006785832265 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446608D+01 Symmetry=ag - MO Center= 8.8D-37, 5.9D-38, 5.9D-17, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446563D+01 Symmetry=b1u - MO Center= 7.5D-22, -8.0D-22, 7.0D-17, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053578D+00 Symmetry=ag - MO Center= -3.1D-33, -2.9D-33, -2.8D-17, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341615 1 N s 16 0.341615 2 N s - 6 0.215801 1 N s 20 0.215801 2 N s - 5 0.205407 1 N pz 19 -0.205407 2 N pz - 1 -0.153467 1 N s 15 -0.153467 2 N s - 9 0.037604 1 N pz 23 -0.037604 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.818612D-01 Symmetry=b1u - MO Center= -1.8D-33, -3.1D-33, -6.2D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471907 1 N s 20 -0.471907 2 N s - 2 0.352628 1 N s 16 -0.352628 2 N s - 5 -0.180708 1 N pz 19 -0.180708 2 N pz - 1 -0.152926 1 N s 15 0.152926 2 N s - 9 -0.065766 1 N pz 23 -0.065766 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266278D-01 Symmetry=b2u - MO Center= -1.8D-34, -2.1D-33, -5.5D-18, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449882 1 N py 18 0.449882 2 N py - 8 0.254655 1 N py 22 0.254655 2 N py - 11 0.035335 1 N d -1 25 -0.035335 2 N d -1 - - Vector 6 Occ=2.000000D+00 E=-4.266278D-01 Symmetry=b3u - MO Center= -4.9D-34, -1.1D-34, -2.9D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449882 1 N px 17 0.449882 2 N px - 7 0.254655 1 N px 21 0.254655 2 N px - 13 -0.035335 1 N d 1 27 0.035335 2 N d 1 - - Vector 7 Occ=2.000000D+00 E=-4.203950D-01 Symmetry=ag - MO Center= 1.6D-18, 1.5D-17, 6.3D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462855 1 N pz 19 -0.462855 2 N pz - 6 -0.304559 1 N s 20 -0.304559 2 N s - 9 0.211117 1 N pz 23 -0.211117 2 N pz - 2 -0.102763 1 N s 16 -0.102763 2 N s - 1 0.058170 1 N s 15 0.058170 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.149074D-02 Symmetry=b3g - MO Center= -2.0D-33, 8.4D-23, -7.3D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509271 1 N py 18 -0.509271 2 N py - 8 0.488113 1 N py 22 -0.488113 2 N py - - Vector 9 Occ=0.000000D+00 E=-7.149074D-02 Symmetry=b2g - MO Center= -4.6D-22, -7.6D-33, 1.3D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509271 1 N px 17 -0.509271 2 N px - 7 0.488113 1 N px 21 -0.488113 2 N px - - Vector 10 Occ=0.000000D+00 E= 3.382456D-01 Symmetry=b1u - MO Center= 1.7D-18, 2.0D-18, -6.1D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.474210 1 N s 20 -2.474210 2 N s - 9 1.888197 1 N pz 23 1.888197 2 N pz - 5 0.317064 1 N pz 19 0.317064 2 N pz - 2 0.245942 1 N s 16 -0.245942 2 N s - 1 -0.109042 1 N s 15 0.109042 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269651D-01 Symmetry=b2u - MO Center= 3.4D-35, 2.4D-18, -5.9D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662510 1 N py 18 0.662510 2 N py - 8 -0.632865 1 N py 22 -0.632865 2 N py - 11 0.073053 1 N d -1 25 -0.073053 2 N d -1 - - Vector 12 Occ=0.000000D+00 E= 6.269651D-01 Symmetry=b3u - MO Center= -1.4D-18, -1.9D-34, -2.1D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662510 1 N px 17 0.662510 2 N px - 7 -0.632865 1 N px 21 -0.632865 2 N px - 13 -0.073053 1 N d 1 27 0.073053 2 N d 1 - - Vector 13 Occ=0.000000D+00 E= 6.331370D-01 Symmetry=ag - MO Center= 3.2D-18, -2.7D-18, -1.0D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896232 1 N pz 23 -0.896232 2 N pz - 5 -0.530750 1 N pz 19 0.530750 2 N pz - 6 -0.157469 1 N s 20 -0.157469 2 N s - 2 -0.102805 1 N s 16 -0.102805 2 N s - 12 -0.088527 1 N d 0 26 -0.088527 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.858337D-01 Symmetry=b1u - MO Center= 5.6D-17, -2.9D-17, 5.0D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.213167 1 N pz 23 1.213167 2 N pz - 6 0.955731 1 N s 20 -0.955731 2 N s - 5 -0.761928 1 N pz 19 -0.761928 2 N pz - 12 0.151935 1 N d 0 26 -0.151935 2 N d 0 - 2 0.111535 1 N s 16 -0.111535 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207429D-01 Symmetry=ag - MO Center= -8.2D-18, 1.3D-18, -1.5D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039808 1 N s 16 1.039808 2 N s - 6 -0.888392 1 N s 20 -0.888392 2 N s - 5 -0.147023 1 N pz 19 0.147023 2 N pz - 12 0.088607 1 N d 0 26 0.088607 2 N d 0 - 1 -0.052991 1 N s 15 -0.052991 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371348D-01 Symmetry=b3g - MO Center= 9.3D-34, 2.6D-17, 7.2D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.139952 1 N py 22 -1.139952 2 N py - 4 -0.675370 1 N py 18 0.675370 2 N py - - Vector 17 Occ=0.000000D+00 E= 7.371348D-01 Symmetry=b2g - MO Center= -5.8D-17, 2.9D-33, 5.5D-18, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.139952 1 N px 21 -1.139952 2 N px - 3 -0.675370 1 N px 17 0.675370 2 N px - - Vector 18 Occ=0.000000D+00 E= 1.208335D+00 Symmetry=b1u - MO Center= -5.4D-19, -6.3D-19, 6.0D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.932149 1 N s 20 -4.932149 2 N s - 9 2.388402 1 N pz 23 2.388402 2 N pz - 2 -1.336715 1 N s 16 1.336715 2 N s - 5 -0.100478 1 N pz 19 -0.100478 2 N pz - 12 0.092704 1 N d 0 26 -0.092704 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465366D+00 Symmetry=b2u - MO Center= 2.4D-34, -1.6D-17, 3.8D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605122 1 N d -1 25 -0.605122 2 N d -1 - 4 -0.198741 1 N py 18 -0.198741 2 N py - - Vector 20 Occ=0.000000D+00 E= 1.465366D+00 Symmetry=b3u - MO Center= 4.8D-18, -2.6D-35, 2.6D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605122 1 N d 1 27 -0.605122 2 N d 1 - 3 0.198741 1 N px 17 0.198741 2 N px - - Vector 21 Occ=0.000000D+00 E= 1.491902D+00 Symmetry=b1g - MO Center= -1.3D-31, 1.1D-31, 8.3D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668678 1 N d -2 24 0.668678 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491904D+00 Symmetry=ag - MO Center= 1.9D-30, 3.2D-30, 1.0D-14, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668678 1 N d 2 28 0.668678 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875470D+00 Symmetry=au - MO Center= 4.2D-16, -3.1D-16, -8.3D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753026 1 N d -2 24 -0.753026 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875472D+00 Symmetry=b1u - MO Center= -3.6D-17, -5.4D-17, -1.1D-14, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753026 1 N d 2 28 -0.753026 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315320D+00 Symmetry=ag - MO Center= 4.3D-31, 9.1D-31, -6.9D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746227 1 N d 0 26 0.746227 2 N d 0 - 2 -0.604173 1 N s 16 -0.604173 2 N s - 9 0.455687 1 N pz 23 -0.455687 2 N pz - 5 -0.385459 1 N pz 19 0.385459 2 N pz - 6 0.259140 1 N s 20 0.259140 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476221D+00 Symmetry=b3g - MO Center= -4.2D-16, 5.6D-17, -2.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.994922 1 N d -1 25 0.994922 2 N d -1 - 8 0.413449 1 N py 22 -0.413449 2 N py - 4 0.101445 1 N py 18 -0.101445 2 N py - - Vector 27 Occ=0.000000D+00 E= 2.476221D+00 Symmetry=b2g - MO Center= 3.7D-17, 3.1D-16, -2.8D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.994922 1 N d 1 27 0.994922 2 N d 1 - 7 -0.413449 1 N px 21 0.413449 2 N px - 3 -0.101445 1 N px 17 0.101445 2 N px - - Vector 28 Occ=0.000000D+00 E= 2.683135D+00 Symmetry=b1u - MO Center= -1.9D-32, -6.5D-33, 6.8D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.215574 1 N s 20 -3.215574 2 N s - 9 1.793906 1 N pz 23 1.793906 2 N pz - 12 1.196801 1 N d 0 26 -1.196801 2 N d 0 - 5 0.728038 1 N pz 19 0.728038 2 N pz - 2 0.073404 1 N s 16 -0.073404 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.371121381963 0.000000000000 0.000000000000 - 0.000000000000 37.371121381963 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -7.670497 -3.835249 -3.835249 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.670497 -3.835249 -3.835249 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.701159 -13.691311 -13.691311 18.681464 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15515813 1.890 - 2 0.00000000 0.00000000 1.15515813 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.468 angstrom**2 - molecular volume = 39.985 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.763 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b3g -0.420 -0.071 9.494 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.3 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484368407792 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3g 0.282001354 a.u. 7.6737 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -1.16773 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001628 - Magnetic Dipole 0.0000069118 - Total Oscillator Strength 0.0000070746 - - Occ. 3 ag --- Virt. 8 b3g 0.05812 X - Occ. 7 ag --- Virt. 8 b3g 0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484368407792 - Excitation energy = 0.282001354031 - Excited state energy = -109.202367053761 - - stored tddft:energy -109.20236705376071 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_n2_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15515813 1.890 - 2 0.00000000 0.00000000 1.15515813 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.468 angstrom**2 - molecular volume = 39.985 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.763 - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 66.2s wall: 66.2s - - nroot: 1 -TDDFT Energy Check( 1) = 0.28200135404607 - - -Iterative solution of linear equations - No. of variables 147 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 66.9 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 1.88D-02 67.1 - 2 2 3.15D-03 67.2 - 3 3 7.92D-04 67.4 - 4 4 3.68D-05 67.5 - 5 5 4.09D-07 67.7 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 -0.000000 - 1 0 1 0 -0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -7.591855 - 2 1 1 0 -0.000000 - 2 1 0 1 0.000000 - 2 0 2 0 -8.477732 - 2 0 1 1 0.000000 - 2 0 0 2 -7.535524 - - - No. of electrons (tr(P*S)): 0.1400000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #* - (1) GS equilibrium total free energy = -109.4911542401 - (2) GS polarization free energy = -0.0004041975 ( -0.0110 eV) - (3) GSRF ES total free energy = -109.2091528860 - (4) GSRF ES polarization free energy = 0.0007308351 ( 0.0199 eV) - (5) GSRF excitation energy (3) - (1) = 0.2820013540 ( 7.6737 eV) - (6) VEM ES total free energy = -109.1995723397 - (7) VEM ES polarization free energy = 0.0001404391 ( 0.0038 eV) - (8) fast polarization component of (7) = -0.0002155373 ( -0.0059 eV) - (9) 1/2 * delV * delQdyn term = -0.0005903960 ( -0.0161 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.2915819003 ( 7.9344 eV) - - Number of VEM iterations has reached maximum of 9 - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N 0.000000 0.000000 -1.155158 0.000000 -0.000000 -0.000466 - 2 N 0.000000 0.000000 1.155158 -0.000000 0.000000 0.000466 - - TDDFT Gradient time cpu: 2.2s wall: 2.2s - no constraints, skipping 0. - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -109.20236705 6.6D-09 0.00047 0.00047 0.00001 0.00002 68.5 - 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 1.22257 0.00047 - - Restricting overall step due to uphill motion. alpha= 0.90 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15492912 1.890 - 2 0.00000000 0.00000000 1.15492912 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.465 angstrom**2 - molecular volume = 39.983 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.760 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b2u - 6 b3u 7 ag 8 b3g 9 b2g 10 b1u - 11 b2u 12 b3u 13 ag 14 b1u 15 ag - 16 b3g 17 b2g - - Time after variat. SCF: 68.5 - Time prior to 1st pass: 68.5 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4844765905 -1.31D+02 1.48D-05 1.89D-07 68.8 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4844766189 -2.85D-08 4.56D-06 1.96D-08 69.0 - - - Total DFT energy = -109.484476618931 - One electron energy = -189.782108720697 - Coulomb energy = 72.662599684641 - Exchange-Corr. energy = -13.560208613820 - Nuclear repulsion energy = 21.213423020022 - - COSMO energy = -0.018181989075 - - Numeric. integr. density = 14.000000733605 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490857672280 - total free energy in solvent = -109.491262130133 - polarization energy contribution = -0.000404457854 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484476618931 - G(SMD-CDS) energy contribution = 0.006785511202 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446599D+01 Symmetry=ag - MO Center= -1.7D-19, -1.9D-19, -1.3D-15, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446554D+01 Symmetry=b1u - MO Center= 1.7D-34, 7.8D-35, 8.2D-16, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053687D+00 Symmetry=ag - MO Center= 2.9D-35, 5.9D-35, 2.3D-18, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341609 1 N s 16 0.341609 2 N s - 6 0.215745 1 N s 20 0.215745 2 N s - 5 0.205454 1 N pz 19 -0.205454 2 N pz - 1 -0.153476 1 N s 15 -0.153476 2 N s - 9 0.037594 1 N pz 23 -0.037594 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.817852D-01 Symmetry=b1u - MO Center= -2.9D-17, -1.9D-16, 4.5D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471909 1 N s 20 -0.471909 2 N s - 2 0.352592 1 N s 16 -0.352592 2 N s - 5 -0.180768 1 N pz 19 -0.180768 2 N pz - 1 -0.152916 1 N s 15 0.152916 2 N s - 9 -0.065807 1 N pz 23 -0.065807 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266700D-01 Symmetry=b2u - MO Center= -1.2D-32, 5.0D-20, -1.8D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449884 1 N py 18 0.449884 2 N py - 8 0.254621 1 N py 22 0.254621 2 N py - 11 0.035341 1 N d -1 25 -0.035341 2 N d -1 - - Vector 6 Occ=2.000000D+00 E=-4.266700D-01 Symmetry=b3u - MO Center= 5.4D-20, 1.3D-32, -3.0D-18, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449884 1 N px 17 0.449884 2 N px - 7 0.254621 1 N px 21 0.254621 2 N px - 13 -0.035341 1 N d 1 27 0.035341 2 N d 1 - - Vector 7 Occ=2.000000D+00 E=-4.203887D-01 Symmetry=ag - MO Center= -8.9D-21, -8.3D-20, -5.2D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462846 1 N pz 19 -0.462846 2 N pz - 6 -0.304615 1 N s 20 -0.304615 2 N s - 9 0.211096 1 N pz 23 -0.211096 2 N pz - 2 -0.102757 1 N s 16 -0.102757 2 N s - 1 0.058170 1 N s 15 0.058170 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.138174D-02 Symmetry=b2g - MO Center= 4.2D-17, 1.0D-34, -1.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509258 1 N px 17 -0.509258 2 N px - 7 0.488246 1 N px 21 -0.488246 2 N px - - Vector 9 Occ=0.000000D+00 E=-7.138174D-02 Symmetry=b3g - MO Center= -2.3D-34, 2.0D-16, -3.3D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509258 1 N py 18 -0.509258 2 N py - 8 0.488246 1 N py 22 -0.488246 2 N py - - Vector 10 Occ=0.000000D+00 E= 3.384552D-01 Symmetry=b1u - MO Center= -1.2D-16, -8.5D-17, -1.7D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.477002 1 N s 20 -2.477002 2 N s - 9 1.889787 1 N pz 23 1.889787 2 N pz - 5 0.316649 1 N pz 19 0.316649 2 N pz - 2 0.245939 1 N s 16 -0.245939 2 N s - 1 -0.109050 1 N s 15 0.109050 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269523D-01 Symmetry=b3u - MO Center= 1.1D-19, 1.0D-32, -2.4D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662460 1 N px 17 0.662460 2 N px - 7 -0.632854 1 N px 21 -0.632854 2 N px - 13 -0.073084 1 N d 1 27 0.073084 2 N d 1 - - Vector 12 Occ=0.000000D+00 E= 6.269523D-01 Symmetry=b2u - MO Center= 8.2D-33, 2.0D-19, 3.0D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662460 1 N py 18 0.662460 2 N py - 8 -0.632854 1 N py 22 -0.632854 2 N py - 11 0.073084 1 N d -1 25 -0.073084 2 N d -1 - - Vector 13 Occ=0.000000D+00 E= 6.330774D-01 Symmetry=ag - MO Center= -5.9D-18, 3.4D-18, 1.8D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896350 1 N pz 23 -0.896350 2 N pz - 5 -0.530624 1 N pz 19 0.530624 2 N pz - 6 -0.157211 1 N s 20 -0.157211 2 N s - 2 -0.103148 1 N s 16 -0.103148 2 N s - 12 -0.088494 1 N d 0 26 -0.088494 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.860317D-01 Symmetry=b1u - MO Center= -5.1D-18, 4.3D-18, -1.9D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.211980 1 N pz 23 1.211980 2 N pz - 6 0.954326 1 N s 20 -0.954326 2 N s - 5 -0.762086 1 N pz 19 -0.762086 2 N pz - 12 0.152022 1 N d 0 26 -0.152022 2 N d 0 - 2 0.111532 1 N s 16 -0.111532 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207562D-01 Symmetry=ag - MO Center= -1.0D-30, -6.6D-31, 3.6D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039771 1 N s 16 1.039771 2 N s - 6 -0.888407 1 N s 20 -0.888407 2 N s - 5 -0.147261 1 N pz 19 0.147261 2 N pz - 12 0.088548 1 N d 0 26 0.088548 2 N d 0 - 1 -0.052994 1 N s 15 -0.052994 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371733D-01 Symmetry=b2g - MO Center= 1.3D-16, -2.4D-33, -3.6D-18, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.140091 1 N px 21 -1.140091 2 N px - 3 -0.675393 1 N px 17 0.675393 2 N px - - Vector 17 Occ=0.000000D+00 E= 7.371733D-01 Symmetry=b3g - MO Center= -8.8D-34, 5.5D-17, -2.0D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.140091 1 N py 22 -1.140091 2 N py - 4 -0.675393 1 N py 18 0.675393 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.208470D+00 Symmetry=b1u - MO Center= -6.1D-32, -5.8D-32, 3.7D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.934752 1 N s 20 -4.934752 2 N s - 9 2.389422 1 N pz 23 2.389422 2 N pz - 2 -1.336766 1 N s 16 1.336766 2 N s - 5 -0.100528 1 N pz 19 -0.100528 2 N pz - 12 0.092851 1 N d 0 26 -0.092851 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465522D+00 Symmetry=b3u - MO Center= 5.9D-18, 1.2D-33, 4.4D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605099 1 N d 1 27 -0.605099 2 N d 1 - 3 0.198877 1 N px 17 0.198877 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.465522D+00 Symmetry=b2u - MO Center= -1.4D-34, -3.4D-18, -9.9D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605099 1 N d -1 25 -0.605099 2 N d -1 - 4 -0.198877 1 N py 18 -0.198877 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.491836D+00 Symmetry=b1g - MO Center= 1.7D-32, -6.8D-33, 2.5D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668648 1 N d -2 24 0.668648 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491838D+00 Symmetry=ag - MO Center= 6.9D-33, 2.5D-33, 1.5D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668648 1 N d 2 28 0.668648 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875610D+00 Symmetry=au - MO Center= 3.0D-17, 1.1D-17, -2.6D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753069 1 N d -2 24 -0.753069 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875612D+00 Symmetry=b1u - MO Center= -1.9D-17, 1.9D-17, -1.5D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753069 1 N d 2 28 -0.753069 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315724D+00 Symmetry=ag - MO Center= -2.4D-30, -2.8D-31, -3.8D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746393 1 N d 0 26 0.746393 2 N d 0 - 2 -0.604383 1 N s 16 -0.604383 2 N s - 9 0.455872 1 N pz 23 -0.455872 2 N pz - 5 -0.385435 1 N pz 19 0.385435 2 N pz - 6 0.259226 1 N s 20 0.259226 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476488D+00 Symmetry=b2g - MO Center= 6.7D-18, -1.1D-17, -2.7D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.995127 1 N d 1 27 0.995127 2 N d 1 - 7 -0.413579 1 N px 21 0.413579 2 N px - 3 -0.101663 1 N px 17 0.101663 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.476488D+00 Symmetry=b3g - MO Center= -3.0D-17, -2.5D-18, -8.0D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.995127 1 N d -1 25 0.995127 2 N d -1 - 8 0.413579 1 N py 22 -0.413579 2 N py - 4 0.101663 1 N py 18 -0.101663 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.683314D+00 Symmetry=b1u - MO Center= 2.6D-33, 1.4D-34, 3.3D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.216420 1 N s 20 -3.216420 2 N s - 9 1.794069 1 N pz 23 1.794069 2 N pz - 12 1.196868 1 N d 0 26 -1.196868 2 N d 0 - 5 0.728620 1 N pz 19 0.728620 2 N pz - 2 0.074137 1 N s 16 -0.074137 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.356305589334 0.000000000000 0.000000000000 - 0.000000000000 37.356305589334 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.670138 -3.835069 -3.835069 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.670138 -3.835069 -3.835069 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -8.701320 -13.687689 -13.687689 18.674058 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15492912 1.890 - 2 0.00000000 0.00000000 1.15492912 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.465 angstrom**2 - molecular volume = 39.983 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.760 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b2g -0.420 -0.071 9.497 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484476618931 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2g 0.282110502 a.u. 7.6766 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 1.16784 - Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001631 - Magnetic Dipole 0.0000069136 - Total Oscillator Strength 0.0000070766 - - Occ. 3 ag --- Virt. 8 b2g -0.05812 X - Occ. 7 ag --- Virt. 8 b2g -0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484476618931 - Excitation energy = 0.282110502091 - Excited state energy = -109.202366116839 - - stored tddft:energy -109.2023661168393 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - Line search: - step= 0.90 grad=-2.4D-07 hess= 1.4D-06 energy= -109.202366 mode=bracket - new step= 0.08 predicted energy= -109.202367 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - -------- - Step 10 - -------- - - - 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 -0.61127215 - 2 N 7.0000 0.00000000 0.00000000 0.61127215 - - Atomic Mass - ----------- - - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 21.2096079695 - - 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 1.22254 - - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15513686 1.890 - 2 0.00000000 0.00000000 1.15513686 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.468 angstrom**2 - molecular volume = 39.985 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 b3u 12 b2u 13 ag 14 b1u 15 ag - 16 b2g 17 b3g - - Time after variat. SCF: 70.3 - Time prior to 1st pass: 70.3 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4843784374 -1.31D+02 1.30D-05 1.43D-07 70.6 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4843784597 -2.23D-08 3.75D-06 1.21D-08 70.7 - - - Total DFT energy = -109.484378459697 - One electron energy = -189.773946315734 - Coulomb energy = 72.658038727523 - Exchange-Corr. energy = -13.559901036105 - Nuclear repulsion energy = 21.209607969499 - - COSMO energy = -0.018177804879 - - Numeric. integr. density = 14.000000734935 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490759984676 - total free energy in solvent = -109.491164262152 - polarization energy contribution = -0.000404277476 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484378459697 - G(SMD-CDS) energy contribution = 0.006785802455 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446609D+01 Symmetry=ag - MO Center= -1.4D-36, -7.7D-37, 7.0D-17, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446563D+01 Symmetry=b1u - MO Center= -9.4D-51, -1.3D-36, -6.8D-17, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053597D+00 Symmetry=ag - MO Center= -1.5D-16, -1.9D-16, -1.3D-14, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341615 1 N s 16 0.341615 2 N s - 6 0.215794 1 N s 20 0.215794 2 N s - 5 0.205413 1 N pz 19 -0.205413 2 N pz - 1 -0.153468 1 N s 15 -0.153468 2 N s - 9 0.037603 1 N pz 23 -0.037603 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.818594D-01 Symmetry=b1u - MO Center= 4.3D-31, 2.7D-30, 1.1D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471907 1 N s 20 -0.471907 2 N s - 2 0.352626 1 N s 16 -0.352626 2 N s - 5 -0.180714 1 N pz 19 -0.180714 2 N pz - 1 -0.152925 1 N s 15 0.152925 2 N s - 9 -0.065769 1 N pz 23 -0.065769 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266382D-01 Symmetry=b3u - MO Center= 1.6D-16, -8.3D-34, -1.1D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449884 1 N px 17 0.449884 2 N px - 7 0.254650 1 N px 21 0.254650 2 N px - 13 -0.035336 1 N d 1 27 0.035336 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.266382D-01 Symmetry=b2u - MO Center= -1.0D-33, 2.0D-16, 1.4D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449884 1 N py 18 0.449884 2 N py - 8 0.254650 1 N py 22 0.254650 2 N py - 11 0.035336 1 N d -1 25 -0.035336 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-4.204005D-01 Symmetry=ag - MO Center= -3.7D-33, -8.1D-33, -4.6D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462855 1 N pz 19 -0.462855 2 N pz - 6 -0.304564 1 N s 20 -0.304564 2 N s - 9 0.211113 1 N pz 23 -0.211113 2 N pz - 2 -0.102763 1 N s 16 -0.102763 2 N s - 1 0.058171 1 N s 15 0.058171 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.148665D-02 Symmetry=b3g - MO Center= 2.8D-33, 1.7D-30, 3.1D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509273 1 N py 18 -0.509273 2 N py - 8 0.488121 1 N py 22 -0.488121 2 N py - - Vector 9 Occ=0.000000D+00 E=-7.148665D-02 Symmetry=b2g - MO Center= 2.4D-31, 6.1D-34, 2.9D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509273 1 N px 17 -0.509273 2 N px - 7 0.488121 1 N px 21 -0.488121 2 N px - - Vector 10 Occ=0.000000D+00 E= 3.382607D-01 Symmetry=b1u - MO Center= -5.6D-32, 1.9D-33, 2.9D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.474450 1 N s 20 -2.474450 2 N s - 9 1.888329 1 N pz 23 1.888329 2 N pz - 5 0.317033 1 N pz 19 0.317033 2 N pz - 2 0.245944 1 N s 16 -0.245944 2 N s - 1 -0.109043 1 N s 15 0.109043 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269594D-01 Symmetry=b3u - MO Center= 4.8D-18, -1.5D-34, -8.4D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662504 1 N px 17 0.662504 2 N px - 7 -0.632865 1 N px 21 -0.632865 2 N px - 13 -0.073056 1 N d 1 27 0.073056 2 N d 1 - - Vector 12 Occ=0.000000D+00 E= 6.269594D-01 Symmetry=b2u - MO Center= -1.1D-34, 3.2D-18, -4.7D-18, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662504 1 N py 18 0.662504 2 N py - 8 -0.632865 1 N py 22 -0.632865 2 N py - 11 0.073056 1 N d -1 25 -0.073056 2 N d -1 - - Vector 13 Occ=0.000000D+00 E= 6.331278D-01 Symmetry=ag - MO Center= 5.6D-20, 9.9D-20, 2.2D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896243 1 N pz 23 -0.896243 2 N pz - 5 -0.530736 1 N pz 19 0.530736 2 N pz - 6 -0.157440 1 N s 20 -0.157440 2 N s - 2 -0.102843 1 N s 16 -0.102843 2 N s - 12 -0.088525 1 N d 0 26 -0.088525 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.858461D-01 Symmetry=b1u - MO Center= 2.4D-32, -6.6D-33, -1.5D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.213076 1 N pz 23 1.213076 2 N pz - 6 0.955627 1 N s 20 -0.955627 2 N s - 5 -0.761941 1 N pz 19 -0.761941 2 N pz - 12 0.151942 1 N d 0 26 -0.151942 2 N d 0 - 2 0.111534 1 N s 16 -0.111534 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207399D-01 Symmetry=ag - MO Center= -2.6D-19, -1.1D-17, 6.6D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039804 1 N s 16 1.039804 2 N s - 6 -0.888395 1 N s 20 -0.888395 2 N s - 5 -0.147048 1 N pz 19 0.147048 2 N pz - 12 0.088601 1 N d 0 26 0.088601 2 N d 0 - 1 -0.052991 1 N s 15 -0.052991 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371341D-01 Symmetry=b3g - MO Center= 1.7D-33, -1.0D-29, 1.6D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.139967 1 N py 22 -1.139967 2 N py - 4 -0.675370 1 N py 18 0.675370 2 N py - - Vector 17 Occ=0.000000D+00 E= 7.371341D-01 Symmetry=b2g - MO Center= 3.0D-29, -4.4D-33, 8.8D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.139967 1 N px 21 -1.139967 2 N px - 3 -0.675370 1 N px 17 0.675370 2 N px - - Vector 18 Occ=0.000000D+00 E= 1.208344D+00 Symmetry=b1u - MO Center= -9.8D-32, 1.2D-31, -7.3D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.932391 1 N s 20 -4.932391 2 N s - 9 2.388497 1 N pz 23 2.388497 2 N pz - 2 -1.336719 1 N s 16 1.336719 2 N s - 5 -0.100482 1 N pz 19 -0.100482 2 N pz - 12 0.092716 1 N d 0 26 -0.092716 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465374D+00 Symmetry=b3u - MO Center= -1.4D-17, 4.7D-35, -1.9D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605120 1 N d 1 27 -0.605120 2 N d 1 - 3 0.198754 1 N px 17 0.198754 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.465374D+00 Symmetry=b2u - MO Center= 7.7D-34, 3.3D-20, -1.3D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605120 1 N d -1 25 -0.605120 2 N d -1 - 4 -0.198754 1 N py 18 -0.198754 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.491891D+00 Symmetry=b1g - MO Center= -2.3D-33, 1.4D-33, 9.6D-16, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668675 1 N d -2 24 0.668675 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491892D+00 Symmetry=ag - MO Center= 2.5D-33, 1.3D-32, 2.2D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668675 1 N d 2 28 0.668675 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875477D+00 Symmetry=au - MO Center= -8.8D-19, 6.2D-18, -9.5D-16, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753030 1 N d -2 24 -0.753030 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875479D+00 Symmetry=b1u - MO Center= -1.9D-17, 3.9D-18, -2.2D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753030 1 N d 2 28 -0.753030 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315352D+00 Symmetry=ag - MO Center= -2.3D-33, -9.6D-33, 5.8D-15, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746243 1 N d 0 26 0.746243 2 N d 0 - 2 -0.604193 1 N s 16 -0.604193 2 N s - 9 0.455704 1 N pz 23 -0.455704 2 N pz - 5 -0.385457 1 N pz 19 0.385457 2 N pz - 6 0.259148 1 N s 20 0.259148 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476241D+00 Symmetry=b3g - MO Center= 8.8D-19, -3.9D-18, 5.3D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.994941 1 N d -1 25 0.994941 2 N d -1 - 8 0.413461 1 N py 22 -0.413461 2 N py - 4 0.101465 1 N py 18 -0.101465 2 N py - - Vector 27 Occ=0.000000D+00 E= 2.476241D+00 Symmetry=b2g - MO Center= 1.9D-17, -6.2D-18, 1.1D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.994941 1 N d 1 27 0.994941 2 N d 1 - 7 -0.413461 1 N px 21 0.413461 2 N px - 3 -0.101465 1 N px 17 0.101465 2 N px - - Vector 28 Occ=0.000000D+00 E= 2.683145D+00 Symmetry=b1u - MO Center= -4.0D-33, 2.1D-33, -6.2D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.215658 1 N s 20 -3.215658 2 N s - 9 1.793924 1 N pz 23 1.793924 2 N pz - 12 1.196808 1 N d 0 26 -1.196808 2 N d 0 - 5 0.728091 1 N pz 19 0.728091 2 N pz - 2 0.073470 1 N s 16 -0.073470 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.369745631303 0.000000000000 0.000000000000 - 0.000000000000 37.369745631303 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.670432 -3.835216 -3.835216 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.670432 -3.835216 -3.835216 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.701126 -13.690951 -13.690951 18.680776 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15513686 1.890 - 2 0.00000000 0.00000000 1.15513686 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.468 angstrom**2 - molecular volume = 39.985 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b3g -0.420 -0.071 9.494 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.3 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484378459697 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3g 0.282011550 a.u. 7.6739 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ 1.16773 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001629 - Magnetic Dipole 0.0000069119 - Total Oscillator Strength 0.0000070748 - - Occ. 3 ag --- Virt. 8 b3g -0.05812 X - Occ. 7 ag --- Virt. 8 b3g -0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484378459697 - Excitation energy = 0.282011549760 - Excited state energy = -109.202366909937 - - stored tddft:energy -109.20236690993667 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_n2_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15513686 1.890 - 2 0.00000000 0.00000000 1.15513686 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.468 angstrom**2 - molecular volume = 39.985 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 72.1s wall: 72.1s - - nroot: 1 -TDDFT Energy Check( 1) = 0.28201154977526 - - -Iterative solution of linear equations - No. of variables 147 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 72.8 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 1.88D-02 72.9 - 2 2 3.15D-03 73.0 - 3 3 7.92D-04 73.2 - 4 4 3.68D-05 73.3 - 5 5 4.09D-07 73.5 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 -0.000000 - 1 0 1 0 -0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -7.591786 - 2 1 1 0 -0.000000 - 2 1 0 1 -0.000000 - 2 0 2 0 -8.477664 - 2 0 1 1 -0.000000 - 2 0 0 2 -7.535518 - - - No. of electrons (tr(P*S)): 0.1400000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #* - (1) GS equilibrium total free energy = -109.4911642622 - (2) GS polarization free energy = -0.0004042775 ( -0.0110 eV) - (3) GSRF ES total free energy = -109.2091527124 - (4) GSRF ES polarization free energy = 0.0007309011 ( 0.0199 eV) - (5) GSRF excitation energy (3) - (1) = 0.2820115498 ( 7.6739 eV) - (6) VEM ES total free energy = -109.1995823357 - (7) VEM ES polarization free energy = 0.0001404791 ( 0.0038 eV) - (8) fast polarization component of (7) = -0.0002155295 ( -0.0059 eV) - (9) 1/2 * delV * delQdyn term = -0.0005904221 ( -0.0161 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.2915819264 ( 7.9344 eV) - - Number of VEM iterations has reached maximum of 9 - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N 0.000000 0.000000 -1.155137 -0.000000 -0.000000 -0.000429 - 2 N 0.000000 0.000000 1.155137 -0.000000 0.000000 0.000429 - - TDDFT Gradient time cpu: 2.2s wall: 2.2s - no constraints, skipping 0. - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -109.20236691 1.4D-07 0.00043 0.00043 0.00001 0.00002 74.3 - 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 1.22254 0.00043 - - Restricting overall step due to uphill motion. alpha= 0.50 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15501998 1.890 - 2 0.00000000 0.00000000 1.15501998 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.466 angstrom**2 - molecular volume = 39.984 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.761 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b3u - 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 b3u 12 b2u 13 ag 14 b1u 15 ag - 16 b3g 17 b2g - - Time after variat. SCF: 74.3 - Time prior to 1st pass: 74.4 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4844336961 -1.31D+02 7.19D-06 4.22D-08 74.6 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4844337029 -6.74D-09 1.87D-06 2.68D-09 74.8 - - - Total DFT energy = -109.484433702858 - One electron energy = -189.778592846116 - Coulomb energy = 72.660665866691 - Exchange-Corr. energy = -13.560081554024 - Nuclear repulsion energy = 21.211754285324 - - COSMO energy = -0.018179454734 - - Numeric. integr. density = 14.000000734191 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490814984649 - total free energy in solvent = -109.491219341444 - polarization energy contribution = -0.000404356795 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484433702858 - G(SMD-CDS) energy contribution = 0.006785638586 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446603D+01 Symmetry=ag - MO Center= -1.8D-36, -7.7D-37, -4.2D-19, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446557D+01 Symmetry=b1u - MO Center= -4.6D-21, -1.8D-21, 3.9D-17, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053643D+00 Symmetry=ag - MO Center= -5.5D-35, 4.2D-34, -1.7D-17, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341611 1 N s 16 0.341611 2 N s - 6 0.215767 1 N s 20 0.215767 2 N s - 5 0.205435 1 N pz 19 -0.205435 2 N pz - 1 -0.153472 1 N s 15 -0.153472 2 N s - 9 0.037598 1 N pz 23 -0.037598 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.818146D-01 Symmetry=b1u - MO Center= 3.5D-18, -5.4D-19, 5.4D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471909 1 N s 20 -0.471909 2 N s - 2 0.352606 1 N s 16 -0.352606 2 N s - 5 -0.180744 1 N pz 19 -0.180744 2 N pz - 1 -0.152920 1 N s 15 0.152920 2 N s - 9 -0.065791 1 N pz 23 -0.065791 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266525D-01 Symmetry=b2u - MO Center= -1.2D-33, -1.5D-33, 5.4D-18, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449883 1 N py 18 0.449883 2 N py - 8 0.254635 1 N py 22 0.254635 2 N py - 11 0.035338 1 N d -1 25 -0.035338 2 N d -1 - - Vector 6 Occ=2.000000D+00 E=-4.266525D-01 Symmetry=b3u - MO Center= 3.0D-33, -4.2D-35, -1.1D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449883 1 N px 17 0.449883 2 N px - 7 0.254635 1 N px 21 0.254635 2 N px - 13 -0.035338 1 N d 1 27 0.035338 2 N d 1 - - Vector 7 Occ=2.000000D+00 E=-4.203904D-01 Symmetry=ag - MO Center= -1.3D-17, 1.7D-17, 6.9D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462850 1 N pz 19 -0.462850 2 N pz - 6 -0.304593 1 N s 20 -0.304593 2 N s - 9 0.211104 1 N pz 23 -0.211104 2 N pz - 2 -0.102759 1 N s 16 -0.102759 2 N s - 1 0.058170 1 N s 15 0.058170 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.142425D-02 Symmetry=b2g - MO Center= -3.6D-18, -2.1D-34, 7.8D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509263 1 N px 17 -0.509263 2 N px - 7 0.488194 1 N px 21 -0.488194 2 N px - - Vector 9 Occ=0.000000D+00 E=-7.142425D-02 Symmetry=b3g - MO Center= 8.6D-34, 3.7D-19, -1.3D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509263 1 N py 18 -0.509263 2 N py - 8 0.488194 1 N py 22 -0.488194 2 N py - - Vector 10 Occ=0.000000D+00 E= 3.383727D-01 Symmetry=b1u - MO Center= 2.2D-16, 2.1D-16, 4.6D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.475897 1 N s 20 -2.475897 2 N s - 9 1.889158 1 N pz 23 1.889158 2 N pz - 5 0.316812 1 N pz 19 0.316812 2 N pz - 2 0.245940 1 N s 16 -0.245940 2 N s - 1 -0.109047 1 N s 15 0.109047 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269579D-01 Symmetry=b3u - MO Center= 1.8D-18, 9.0D-34, 2.6D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662480 1 N px 17 0.662480 2 N px - 7 -0.632858 1 N px 21 -0.632858 2 N px - 13 -0.073072 1 N d 1 27 0.073072 2 N d 1 - - Vector 12 Occ=0.000000D+00 E= 6.269579D-01 Symmetry=b2u - MO Center= 2.0D-33, 8.0D-19, 7.5D-18, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662480 1 N py 18 0.662480 2 N py - 8 -0.632858 1 N py 22 -0.632858 2 N py - 11 0.073072 1 N d -1 25 -0.073072 2 N d -1 - - Vector 13 Occ=0.000000D+00 E= 6.331015D-01 Symmetry=ag - MO Center= -2.5D-18, -2.2D-18, 1.3D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896303 1 N pz 23 -0.896303 2 N pz - 5 -0.530674 1 N pz 19 0.530674 2 N pz - 6 -0.157313 1 N s 20 -0.157313 2 N s - 2 -0.103012 1 N s 16 -0.103012 2 N s - 12 -0.088507 1 N d 0 26 -0.088507 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.859539D-01 Symmetry=b1u - MO Center= 1.6D-15, 2.4D-16, 2.4D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.212448 1 N pz 23 1.212448 2 N pz - 6 0.954880 1 N s 20 -0.954880 2 N s - 5 -0.762024 1 N pz 19 -0.762024 2 N pz - 12 0.151988 1 N d 0 26 -0.151988 2 N d 0 - 2 0.111533 1 N s 16 -0.111533 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207514D-01 Symmetry=ag - MO Center= 6.6D-18, -3.7D-18, -4.5D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039786 1 N s 16 1.039786 2 N s - 6 -0.888401 1 N s 20 -0.888401 2 N s - 5 -0.147166 1 N pz 19 0.147166 2 N pz - 12 0.088571 1 N d 0 26 0.088571 2 N d 0 - 1 -0.052993 1 N s 15 -0.052993 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371585D-01 Symmetry=b3g - MO Center= 8.8D-33, -4.5D-16, -2.5D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.140036 1 N py 22 -1.140036 2 N py - 4 -0.675384 1 N py 18 0.675384 2 N py - - Vector 17 Occ=0.000000D+00 E= 7.371585D-01 Symmetry=b2g - MO Center= -1.9D-15, 4.1D-32, 1.2D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.140036 1 N px 21 -1.140036 2 N px - 3 -0.675384 1 N px 17 0.675384 2 N px - - Vector 18 Occ=0.000000D+00 E= 1.208417D+00 Symmetry=b1u - MO Center= -6.7D-19, -8.4D-19, 3.6D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.933719 1 N s 20 -4.933719 2 N s - 9 2.389017 1 N pz 23 2.389017 2 N pz - 2 -1.336746 1 N s 16 1.336746 2 N s - 5 -0.100509 1 N pz 19 -0.100509 2 N pz - 12 0.092793 1 N d 0 26 -0.092793 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465461D+00 Symmetry=b2u - MO Center= 7.0D-34, -1.2D-17, 1.9D-18, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605108 1 N d -1 25 -0.605108 2 N d -1 - 4 -0.198823 1 N py 18 -0.198823 2 N py - - Vector 20 Occ=0.000000D+00 E= 1.465461D+00 Symmetry=b3u - MO Center= 6.7D-18, -6.3D-34, -1.1D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605108 1 N d 1 27 -0.605108 2 N d 1 - 3 0.198823 1 N px 17 0.198823 2 N px - - Vector 21 Occ=0.000000D+00 E= 1.491863D+00 Symmetry=b1g - MO Center= 3.4D-32, -4.0D-32, 4.5D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668660 1 N d -2 24 0.668660 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491865D+00 Symmetry=ag - MO Center= 1.3D-32, 2.5D-33, 2.4D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668660 1 N d 2 28 0.668660 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875555D+00 Symmetry=au - MO Center= -1.2D-17, -7.4D-18, -4.5D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753052 1 N d -2 24 -0.753052 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875557D+00 Symmetry=b1u - MO Center= 7.4D-18, -3.2D-17, -2.4D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753052 1 N d 2 28 -0.753052 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315565D+00 Symmetry=ag - MO Center= 3.6D-30, -2.6D-30, -9.1D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746327 1 N d 0 26 0.746327 2 N d 0 - 2 -0.604300 1 N s 16 -0.604300 2 N s - 9 0.455799 1 N pz 23 -0.455799 2 N pz - 5 -0.385444 1 N pz 19 0.385444 2 N pz - 6 0.259192 1 N s 20 0.259192 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476383D+00 Symmetry=b3g - MO Center= 1.2D-17, 3.1D-17, 7.2D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.995046 1 N d -1 25 0.995046 2 N d -1 - 8 0.413527 1 N py 22 -0.413527 2 N py - 4 0.101577 1 N py 18 -0.101577 2 N py - - Vector 27 Occ=0.000000D+00 E= 2.476383D+00 Symmetry=b2g - MO Center= 8.4D-18, 7.4D-18, 7.4D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.995046 1 N d 1 27 0.995046 2 N d 1 - 7 -0.413527 1 N px 21 0.413527 2 N px - 3 -0.101577 1 N px 17 0.101577 2 N px - - Vector 28 Occ=0.000000D+00 E= 2.683244D+00 Symmetry=b1u - MO Center= 3.2D-32, 2.1D-33, 8.5D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.216083 1 N s 20 -3.216083 2 N s - 9 1.794004 1 N pz 23 1.794004 2 N pz - 12 1.196842 1 N d 0 26 -1.196842 2 N d 0 - 5 0.728389 1 N pz 19 0.728389 2 N pz - 2 0.073846 1 N s 16 -0.073846 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.362183482745 0.000000000000 0.000000000000 - 0.000000000000 37.362183482745 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -7.670285 -3.835142 -3.835142 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.670285 -3.835142 -3.835142 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -8.701264 -13.689130 -13.689130 18.676996 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15501998 1.890 - 2 0.00000000 0.00000000 1.15501998 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.466 angstrom**2 - molecular volume = 39.984 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.761 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b2g -0.420 -0.071 9.496 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484433702858 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2g 0.282067144 a.u. 7.6754 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 1.16779 - Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001630 - Magnetic Dipole 0.0000069129 - Total Oscillator Strength 0.0000070758 - - Occ. 3 ag --- Virt. 8 b2g -0.05812 X - Occ. 7 ag --- Virt. 8 b2g -0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484433702858 - Excitation energy = 0.282067144453 - Excited state energy = -109.202366558405 - - stored tddft:energy -109.20236655840526 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - Line search: - step= 0.50 grad=-2.0D-07 hess= 1.8D-06 energy= -109.202367 mode=bracket - new step= 0.06 predicted energy= -109.202367 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - -------- - Step 11 - -------- - - - 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 -0.61126529 - 2 N 7.0000 0.00000000 0.00000000 0.61126529 - - Atomic Mass - ----------- - - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 21.2098459641 - - 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 1.22253 - - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15512390 1.890 - 2 0.00000000 0.00000000 1.15512390 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.468 angstrom**2 - molecular volume = 39.985 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 b3u 12 b2u 13 ag 14 b1u 15 ag - 16 b3g 17 b2g - - Time after variat. SCF: 76.1 - Time prior to 1st pass: 76.1 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4843845830 -1.31D+02 6.56D-06 3.63D-08 76.4 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4843845886 -5.63D-09 1.90D-06 3.12D-09 76.6 - - - Total DFT energy = -109.484384588638 - One electron energy = -189.774558374979 - Coulomb energy = 72.658439035113 - Exchange-Corr. energy = -13.559934196350 - Nuclear repulsion energy = 21.209845964115 - - COSMO energy = -0.018177016537 - - Numeric. integr. density = 14.000000734850 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490766117231 - total free energy in solvent = -109.491170372921 - polarization energy contribution = -0.000404255689 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484384588638 - G(SMD-CDS) energy contribution = 0.006785784283 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446607D+01 Symmetry=ag - MO Center= -8.8D-37, 3.8D-37, 8.9D-17, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446562D+01 Symmetry=b1u - MO Center= -2.3D-19, -1.7D-19, -1.8D-16, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053597D+00 Symmetry=ag - MO Center= 3.1D-30, 1.1D-30, -1.1D-15, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341614 1 N s 16 0.341614 2 N s - 6 0.215792 1 N s 20 0.215792 2 N s - 5 0.205414 1 N pz 19 -0.205414 2 N pz - 1 -0.153468 1 N s 15 -0.153468 2 N s - 9 0.037603 1 N pz 23 -0.037603 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.818515D-01 Symmetry=b1u - MO Center= -4.3D-33, -2.1D-33, -1.0D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471907 1 N s 20 -0.471907 2 N s - 2 0.352623 1 N s 16 -0.352623 2 N s - 5 -0.180717 1 N pz 19 -0.180717 2 N pz - 1 -0.152924 1 N s 15 0.152924 2 N s - 9 -0.065772 1 N pz 23 -0.065772 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266362D-01 Symmetry=b3u - MO Center= 5.7D-31, 1.5D-35, -5.2D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449883 1 N px 17 0.449883 2 N px - 7 0.254649 1 N px 21 0.254649 2 N px - 13 -0.035336 1 N d 1 27 0.035336 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.266362D-01 Symmetry=b2u - MO Center= -1.0D-34, 1.9D-31, -3.7D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449883 1 N py 18 0.449883 2 N py - 8 0.254649 1 N py 22 0.254649 2 N py - 11 0.035336 1 N d -1 25 -0.035336 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-4.203960D-01 Symmetry=ag - MO Center= 1.5D-17, 7.7D-19, 3.1D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462854 1 N pz 19 -0.462854 2 N pz - 6 -0.304567 1 N s 20 -0.304567 2 N s - 9 0.211113 1 N pz 23 -0.211113 2 N pz - 2 -0.102762 1 N s 16 -0.102762 2 N s - 1 0.058170 1 N s 15 0.058170 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.147640D-02 Symmetry=b2g - MO Center= 1.0D-19, -8.8D-34, -5.4D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509270 1 N px 17 -0.509270 2 N px - 7 0.488132 1 N px 21 -0.488132 2 N px - - Vector 9 Occ=0.000000D+00 E=-7.147640D-02 Symmetry=b3g - MO Center= -2.9D-33, 7.8D-20, -6.4D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509270 1 N py 18 -0.509270 2 N py - 8 0.488132 1 N py 22 -0.488132 2 N py - - Vector 10 Occ=0.000000D+00 E= 3.382755D-01 Symmetry=b1u - MO Center= 5.0D-17, 7.9D-17, 1.5D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.474621 1 N s 20 -2.474621 2 N s - 9 1.888429 1 N pz 23 1.888429 2 N pz - 5 0.317004 1 N pz 19 0.317004 2 N pz - 2 0.245942 1 N s 16 -0.245942 2 N s - 1 -0.109043 1 N s 15 0.109043 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269617D-01 Symmetry=b2u - MO Center= 3.9D-33, -5.0D-19, -8.3D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662502 1 N py 18 0.662502 2 N py - 8 -0.632864 1 N py 22 -0.632864 2 N py - 11 0.073058 1 N d -1 25 -0.073058 2 N d -1 - - Vector 12 Occ=0.000000D+00 E= 6.269617D-01 Symmetry=b3u - MO Center= -5.4D-18, -1.2D-32, -3.5D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662502 1 N px 17 0.662502 2 N px - 7 -0.632864 1 N px 21 -0.632864 2 N px - 13 -0.073058 1 N d 1 27 0.073058 2 N d 1 - - Vector 13 Occ=0.000000D+00 E= 6.331269D-01 Symmetry=ag - MO Center= -5.3D-20, -3.1D-20, -2.5D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896250 1 N pz 23 -0.896250 2 N pz - 5 -0.530730 1 N pz 19 0.530730 2 N pz - 6 -0.157428 1 N s 20 -0.157428 2 N s - 2 -0.102858 1 N s 16 -0.102858 2 N s - 12 -0.088522 1 N d 0 26 -0.088522 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.858613D-01 Symmetry=b1u - MO Center= 1.1D-17, 1.0D-17, -2.0D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.212996 1 N pz 23 1.212996 2 N pz - 6 0.955530 1 N s 20 -0.955530 2 N s - 5 -0.761951 1 N pz 19 -0.761951 2 N pz - 12 0.151948 1 N d 0 26 -0.151948 2 N d 0 - 2 0.111534 1 N s 16 -0.111534 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207435D-01 Symmetry=ag - MO Center= -5.3D-19, 2.6D-18, 1.1D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039803 1 N s 16 1.039803 2 N s - 6 -0.888395 1 N s 20 -0.888395 2 N s - 5 -0.147059 1 N pz 19 0.147059 2 N pz - 12 0.088598 1 N d 0 26 0.088598 2 N d 0 - 1 -0.052992 1 N s 15 -0.052992 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371392D-01 Symmetry=b2g - MO Center= -9.8D-17, -3.1D-32, 1.9D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.139974 1 N px 21 -1.139974 2 N px - 3 -0.675373 1 N px 17 0.675373 2 N px - - Vector 17 Occ=0.000000D+00 E= 7.371392D-01 Symmetry=b3g - MO Center= 2.9D-33, -9.8D-17, 3.8D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.139974 1 N py 22 -1.139974 2 N py - 4 -0.675373 1 N py 18 0.675373 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.208354D+00 Symmetry=b1u - MO Center= -5.1D-17, 1.3D-17, 4.1D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.932538 1 N s 20 -4.932538 2 N s - 9 2.388554 1 N pz 23 2.388554 2 N pz - 2 -1.336722 1 N s 16 1.336722 2 N s - 5 -0.100485 1 N pz 19 -0.100485 2 N pz - 12 0.092725 1 N d 0 26 -0.092725 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465387D+00 Symmetry=b3u - MO Center= -8.7D-18, 9.9D-34, 4.8D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605118 1 N d 1 27 -0.605118 2 N d 1 - 3 0.198761 1 N px 17 0.198761 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.465387D+00 Symmetry=b2u - MO Center= -2.8D-33, -2.9D-18, 4.8D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605118 1 N d -1 25 -0.605118 2 N d -1 - 4 -0.198761 1 N py 18 -0.198761 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.491891D+00 Symmetry=b1g - MO Center= 5.7D-33, -1.8D-33, 4.3D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668674 1 N d -2 24 0.668674 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491893D+00 Symmetry=ag - MO Center= -2.0D-33, -1.3D-34, 3.9D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668674 1 N d 2 28 0.668674 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875489D+00 Symmetry=au - MO Center= 1.5D-17, 4.3D-17, -4.3D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753033 1 N d -2 24 -0.753033 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875491D+00 Symmetry=b1u - MO Center= 4.7D-18, -9.7D-19, -3.7D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753033 1 N d 2 28 -0.753033 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315379D+00 Symmetry=ag - MO Center= 9.7D-31, -7.3D-31, -5.5D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746252 1 N d 0 26 0.746252 2 N d 0 - 2 -0.604205 1 N s 16 -0.604205 2 N s - 9 0.455715 1 N pz 23 -0.455715 2 N pz - 5 -0.385455 1 N pz 19 0.385455 2 N pz - 6 0.259153 1 N s 20 0.259153 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476259D+00 Symmetry=b2g - MO Center= 8.4D-17, -4.3D-17, -4.2D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.994952 1 N d 1 27 0.994952 2 N d 1 - 7 -0.413468 1 N px 21 0.413468 2 N px - 3 -0.101477 1 N px 17 0.101477 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.476259D+00 Symmetry=b3g - MO Center= -1.5D-17, -2.4D-18, 6.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.994952 1 N d -1 25 0.994952 2 N d -1 - 8 0.413468 1 N py 22 -0.413468 2 N py - 4 0.101477 1 N py 18 -0.101477 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.683160D+00 Symmetry=b1u - MO Center= -4.7D-33, -5.2D-34, 5.0D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.215702 1 N s 20 -3.215702 2 N s - 9 1.793931 1 N pz 23 1.793931 2 N pz - 12 1.196811 1 N d 0 26 -1.196811 2 N d 0 - 5 0.728125 1 N pz 19 0.728125 2 N pz - 2 0.073513 1 N s 16 -0.073513 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.368906987932 0.000000000000 0.000000000000 - 0.000000000000 37.368906987932 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -7.670433 -3.835217 -3.835217 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.670433 -3.835217 -3.835217 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.701168 -13.690762 -13.690762 18.680357 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15512390 1.890 - 2 0.00000000 0.00000000 1.15512390 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.468 angstrom**2 - molecular volume = 39.985 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b2g -0.420 -0.071 9.495 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484384588638 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2g 0.282017679 a.u. 7.6741 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ -1.16774 - Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001629 - Magnetic Dipole 0.0000069120 - Total Oscillator Strength 0.0000070749 - - Occ. 3 ag --- Virt. 8 b2g 0.05812 X - Occ. 7 ag --- Virt. 8 b2g 0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484384588638 - Excitation energy = 0.282017679313 - Excited state energy = -109.202366909325 - - stored tddft:energy -109.20236690932495 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_n2_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15512390 1.890 - 2 0.00000000 0.00000000 1.15512390 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.468 angstrom**2 - molecular volume = 39.985 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 77.8s wall: 77.8s - - nroot: 1 -TDDFT Energy Check( 1) = 0.28201767932823 - - -Iterative solution of linear equations - No. of variables 147 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 78.5 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 1.88D-02 78.7 - 2 2 3.15D-03 78.8 - 3 3 7.92D-04 79.0 - 4 4 3.68D-05 79.1 - 5 5 4.09D-07 79.3 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 -0.000000 - 1 0 1 0 -0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -8.477674 - 2 1 1 0 -0.000000 - 2 1 0 1 0.000000 - 2 0 2 0 -7.591785 - 2 0 1 1 -0.000000 - 2 0 0 2 -7.535576 - - - No. of electrons (tr(P*S)): 0.1400000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #* - (1) GS equilibrium total free energy = -109.4911703729 - (2) GS polarization free energy = -0.0004042557 ( -0.0110 eV) - (3) GSRF ES total free energy = -109.2091526936 - (4) GSRF ES polarization free energy = 0.0007308301 ( 0.0199 eV) - (5) GSRF excitation energy (3) - (1) = 0.2820176793 ( 7.6741 eV) - (6) VEM ES total free energy = -109.1995884861 - (7) VEM ES polarization free energy = 0.0001404477 ( 0.0038 eV) - (8) fast polarization component of (7) = -0.0002155263 ( -0.0059 eV) - (9) 1/2 * delV * delQdyn term = -0.0005903824 ( -0.0161 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.2915818868 ( 7.9344 eV) - - Number of VEM iterations has reached maximum of 9 - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N 0.000000 0.000000 -1.155124 0.000000 -0.000000 -0.000410 - 2 N 0.000000 0.000000 1.155124 -0.000000 0.000000 0.000410 - - TDDFT Gradient time cpu: 2.2s wall: 2.2s - no constraints, skipping 0. - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -109.20236691 6.1D-10 0.00041 0.00041 0.00001 0.00001 80.1 - 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 1.22253 0.00041 - - Restricting overall step due to uphill motion. alpha= 0.90 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15492260 1.890 - 2 0.00000000 0.00000000 1.15492260 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.465 angstrom**2 - molecular volume = 39.983 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.760 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b2u 12 b3u 13 ag 14 b1u 15 ag - 16 b2g 17 b3g - - Time after variat. SCF: 80.1 - Time prior to 1st pass: 80.2 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4844796792 -1.31D+02 1.30D-05 1.46D-07 80.4 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4844797012 -2.20D-08 4.00D-06 1.51D-08 80.6 - - - Total DFT energy = -109.484479701193 - One electron energy = -189.782298509618 - Coulomb energy = 72.662667937605 - Exchange-Corr. energy = -13.560209241066 - Nuclear repulsion energy = 21.213542882708 - - COSMO energy = -0.018182770822 - - Numeric. integr. density = 14.000000733565 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490860719238 - total free energy in solvent = -109.491265203246 - polarization energy contribution = -0.000404484008 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484479701193 - G(SMD-CDS) energy contribution = 0.006785502053 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446599D+01 Symmetry=ag - MO Center= -6.0D-23, -1.7D-21, 4.1D-13, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446554D+01 Symmetry=b1u - MO Center= -3.2D-34, 1.4D-33, -4.1D-13, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053693D+00 Symmetry=ag - MO Center= -1.2D-16, -2.1D-16, -9.5D-15, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341609 1 N s 16 0.341609 2 N s - 6 0.215743 1 N s 20 0.215743 2 N s - 5 0.205456 1 N pz 19 -0.205456 2 N pz - 1 -0.153476 1 N s 15 -0.153476 2 N s - 9 0.037594 1 N pz 23 -0.037594 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.817846D-01 Symmetry=b1u - MO Center= 7.0D-32, 2.2D-31, 7.2D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471909 1 N s 20 -0.471909 2 N s - 2 0.352591 1 N s 16 -0.352591 2 N s - 5 -0.180770 1 N pz 19 -0.180770 2 N pz - 1 -0.152916 1 N s 15 0.152916 2 N s - 9 -0.065808 1 N pz 23 -0.065808 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266733D-01 Symmetry=b2u - MO Center= -3.8D-33, 2.1D-16, -1.0D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449884 1 N py 18 0.449884 2 N py - 8 0.254619 1 N py 22 0.254619 2 N py - 11 0.035341 1 N d -1 25 -0.035341 2 N d -1 - - Vector 6 Occ=2.000000D+00 E=-4.266733D-01 Symmetry=b3u - MO Center= 1.2D-16, -3.2D-33, -1.5D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449884 1 N px 17 0.449884 2 N px - 7 0.254619 1 N px 21 0.254619 2 N px - 13 -0.035341 1 N d 1 27 0.035341 2 N d 1 - - Vector 7 Occ=2.000000D+00 E=-4.203905D-01 Symmetry=ag - MO Center= 5.0D-20, 2.7D-20, -1.3D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462846 1 N pz 19 -0.462846 2 N pz - 6 -0.304616 1 N s 20 -0.304616 2 N s - 9 0.211095 1 N pz 23 -0.211095 2 N pz - 2 -0.102757 1 N s 16 -0.102757 2 N s - 1 0.058170 1 N s 15 0.058170 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.138052D-02 Symmetry=b2g - MO Center= 7.2D-32, -1.0D-34, -1.7D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509259 1 N px 17 -0.509259 2 N px - 7 0.488249 1 N px 21 -0.488249 2 N px - - Vector 9 Occ=0.000000D+00 E=-7.138052D-02 Symmetry=b3g - MO Center= -4.1D-34, 1.7D-31, -3.3D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509259 1 N py 18 -0.509259 2 N py - 8 0.488249 1 N py 22 -0.488249 2 N py - - Vector 10 Occ=0.000000D+00 E= 3.384598D-01 Symmetry=b1u - MO Center= 1.1D-18, 6.7D-19, 1.2D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.477076 1 N s 20 -2.477076 2 N s - 9 1.889828 1 N pz 23 1.889828 2 N pz - 5 0.316639 1 N pz 19 0.316639 2 N pz - 2 0.245939 1 N s 16 -0.245939 2 N s - 1 -0.109050 1 N s 15 0.109050 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269505D-01 Symmetry=b3u - MO Center= 3.5D-18, 4.5D-34, 6.9D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662458 1 N px 17 0.662458 2 N px - 7 -0.632853 1 N px 21 -0.632853 2 N px - 13 -0.073085 1 N d 1 27 0.073085 2 N d 1 - - Vector 12 Occ=0.000000D+00 E= 6.269505D-01 Symmetry=b2u - MO Center= -3.6D-34, 4.3D-19, -5.2D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662458 1 N py 18 0.662458 2 N py - 8 -0.632853 1 N py 22 -0.632853 2 N py - 11 0.073085 1 N d -1 25 -0.073085 2 N d -1 - - Vector 13 Occ=0.000000D+00 E= 6.330745D-01 Symmetry=ag - MO Center= -7.5D-18, 1.4D-18, -2.1D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896353 1 N pz 23 -0.896353 2 N pz - 5 -0.530619 1 N pz 19 0.530619 2 N pz - 6 -0.157202 1 N s 20 -0.157202 2 N s - 2 -0.103160 1 N s 16 -0.103160 2 N s - 12 -0.088493 1 N d 0 26 -0.088493 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.860355D-01 Symmetry=b1u - MO Center= -1.4D-29, -4.0D-30, 2.1D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.211952 1 N pz 23 1.211952 2 N pz - 6 0.954294 1 N s 20 -0.954294 2 N s - 5 -0.762090 1 N pz 19 -0.762090 2 N pz - 12 0.152024 1 N d 0 26 -0.152024 2 N d 0 - 2 0.111532 1 N s 16 -0.111532 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207553D-01 Symmetry=ag - MO Center= 1.0D-17, -4.3D-18, 6.7D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039770 1 N s 16 1.039770 2 N s - 6 -0.888408 1 N s 20 -0.888408 2 N s - 5 -0.147269 1 N pz 19 0.147269 2 N pz - 12 0.088546 1 N d 0 26 0.088546 2 N d 0 - 1 -0.052994 1 N s 15 -0.052994 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371730D-01 Symmetry=b3g - MO Center= 1.3D-32, 1.5D-19, 3.0D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.140096 1 N py 22 -1.140096 2 N py - 4 -0.675393 1 N py 18 0.675393 2 N py - - Vector 17 Occ=0.000000D+00 E= 7.371730D-01 Symmetry=b2g - MO Center= -1.3D-18, -4.6D-32, -1.1D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.140096 1 N px 21 -1.140096 2 N px - 3 -0.675393 1 N px 17 0.675393 2 N px - - Vector 18 Occ=0.000000D+00 E= 1.208473D+00 Symmetry=b1u - MO Center= 2.7D-31, 8.8D-32, 1.4D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.934827 1 N s 20 -4.934827 2 N s - 9 2.389451 1 N pz 23 2.389451 2 N pz - 2 -1.336767 1 N s 16 1.336767 2 N s - 5 -0.100529 1 N pz 19 -0.100529 2 N pz - 12 0.092855 1 N d 0 26 -0.092855 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465524D+00 Symmetry=b3u - MO Center= -8.0D-19, 3.3D-33, -3.0D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605098 1 N d 1 27 -0.605098 2 N d 1 - 3 0.198881 1 N px 17 0.198881 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.465524D+00 Symmetry=b2u - MO Center= 6.4D-34, 4.8D-18, 4.7D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605098 1 N d -1 25 -0.605098 2 N d -1 - 4 -0.198881 1 N py 18 -0.198881 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.491833D+00 Symmetry=b1g - MO Center= 9.2D-32, -2.5D-31, 7.6D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668647 1 N d -2 24 0.668647 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491835D+00 Symmetry=ag - MO Center= -9.5D-33, -8.5D-33, 3.9D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668647 1 N d 2 28 0.668647 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875612D+00 Symmetry=au - MO Center= -9.3D-17, 9.6D-18, -7.6D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753070 1 N d -2 24 -0.753070 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875614D+00 Symmetry=b1u - MO Center= 1.2D-18, -1.0D-17, -3.8D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753070 1 N d 2 28 -0.753070 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315734D+00 Symmetry=ag - MO Center= -1.2D-30, 3.6D-31, -9.9D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746398 1 N d 0 26 0.746398 2 N d 0 - 2 -0.604389 1 N s 16 -0.604389 2 N s - 9 0.455878 1 N pz 23 -0.455878 2 N pz - 5 -0.385435 1 N pz 19 0.385435 2 N pz - 6 0.259228 1 N s 20 0.259228 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476494D+00 Symmetry=b2g - MO Center= -1.1D-18, -9.6D-18, 1.8D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.995133 1 N d 1 27 0.995133 2 N d 1 - 7 -0.413583 1 N px 21 0.413583 2 N px - 3 -0.101669 1 N px 17 0.101669 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.476494D+00 Symmetry=b3g - MO Center= 9.3D-17, 9.3D-18, 6.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.995133 1 N d -1 25 0.995133 2 N d -1 - 8 0.413583 1 N py 22 -0.413583 2 N py - 4 0.101669 1 N py 18 -0.101669 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.683318D+00 Symmetry=b1u - MO Center= -2.6D-31, -1.5D-31, 9.9D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.216446 1 N s 20 -3.216446 2 N s - 9 1.794074 1 N pz 23 1.794074 2 N pz - 12 1.196870 1 N d 0 26 -1.196870 2 N d 0 - 5 0.728636 1 N pz 19 0.728636 2 N pz - 2 0.074157 1 N s 16 -0.074157 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.355883442546 0.000000000000 0.000000000000 - 0.000000000000 37.355883442546 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.670117 -3.835059 -3.835059 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.670117 -3.835059 -3.835059 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.701310 -13.687578 -13.687578 18.673847 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15492260 1.890 - 2 0.00000000 0.00000000 1.15492260 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.465 angstrom**2 - molecular volume = 39.983 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.760 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b2g -0.420 -0.071 9.497 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.3 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484479701193 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2g 0.282113629 a.u. 7.6767 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -1.16784 - Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001631 - Magnetic Dipole 0.0000069136 - Total Oscillator Strength 0.0000070767 - - Occ. 3 ag --- Virt. 8 b2g 0.05812 X - Occ. 7 ag --- Virt. 8 b2g 0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484479701193 - Excitation energy = 0.282113628532 - Excited state energy = -109.202366072660 - - stored tddft:energy -109.20236607266047 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - Line search: - step= 0.90 grad=-1.8D-07 hess= 1.2D-06 energy= -109.202366 mode=bracket - new step= 0.07 predicted energy= -109.202367 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - -------- - Step 12 - -------- - - - 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 -0.61125651 - 2 N 7.0000 0.00000000 0.00000000 0.61125651 - - Atomic Mass - ----------- - - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 21.2101505585 - - 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 1.22251 - - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15510731 1.890 - 2 0.00000000 0.00000000 1.15510731 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.468 angstrom**2 - molecular volume = 39.985 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 b3u 12 b2u 13 ag 14 b1u 15 ag - 16 b3g 17 b2g - - Time after variat. SCF: 81.9 - Time prior to 1st pass: 82.0 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4843924119 -1.31D+02 1.16D-05 1.14D-07 82.2 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4843924295 -1.76D-08 3.35D-06 9.65D-09 82.4 - - - Total DFT energy = -109.484392429497 - One electron energy = -189.775043883387 - Coulomb energy = 72.658616107307 - Exchange-Corr. energy = -13.559936194289 - Nuclear repulsion energy = 21.210150558512 - - COSMO energy = -0.018179017640 - - Numeric. integr. density = 14.000000734751 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490773867947 - total free energy in solvent = -109.491178190522 - polarization energy contribution = -0.000404322576 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484392429497 - G(SMD-CDS) energy contribution = 0.006785761026 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446608D+01 Symmetry=ag - MO Center= -2.3D-39, -1.4D-38, 9.9D-18, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446562D+01 Symmetry=b1u - MO Center= 1.2D-53, -6.7D-39, -8.1D-17, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053612D+00 Symmetry=ag - MO Center= 2.4D-33, -3.8D-34, 2.7D-17, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341614 1 N s 16 0.341614 2 N s - 6 0.215786 1 N s 20 0.215786 2 N s - 5 0.205419 1 N pz 19 -0.205419 2 N pz - 1 -0.153469 1 N s 15 -0.153469 2 N s - 9 0.037602 1 N pz 23 -0.037602 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.818505D-01 Symmetry=b1u - MO Center= -5.8D-17, 6.6D-17, 4.6D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471907 1 N s 20 -0.471907 2 N s - 2 0.352621 1 N s 16 -0.352621 2 N s - 5 -0.180722 1 N pz 19 -0.180722 2 N pz - 1 -0.152924 1 N s 15 0.152924 2 N s - 9 -0.065774 1 N pz 23 -0.065774 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266448D-01 Symmetry=b2u - MO Center= 1.3D-32, -8.7D-29, 1.2D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449885 1 N py 18 0.449885 2 N py - 8 0.254645 1 N py 22 0.254645 2 N py - 11 0.035337 1 N d -1 25 -0.035337 2 N d -1 - - Vector 6 Occ=2.000000D+00 E=-4.266448D-01 Symmetry=b3u - MO Center= 2.5D-28, -4.0D-32, -2.2D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449885 1 N px 17 0.449885 2 N px - 7 0.254645 1 N px 21 0.254645 2 N px - 13 -0.035337 1 N d 1 27 0.035337 2 N d 1 - - Vector 7 Occ=2.000000D+00 E=-4.204008D-01 Symmetry=ag - MO Center= -1.9D-17, -3.1D-17, -5.2D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462854 1 N pz 19 -0.462854 2 N pz - 6 -0.304571 1 N s 20 -0.304571 2 N s - 9 0.211110 1 N pz 23 -0.211110 2 N pz - 2 -0.102763 1 N s 16 -0.102763 2 N s - 1 0.058171 1 N s 15 0.058171 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.147369D-02 Symmetry=b3g - MO Center= 1.4D-33, -8.0D-17, 7.1D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509271 1 N py 18 -0.509271 2 N py - 8 0.488138 1 N py 22 -0.488138 2 N py - - Vector 9 Occ=0.000000D+00 E=-7.147369D-02 Symmetry=b2g - MO Center= 5.8D-17, -8.7D-34, 5.4D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509271 1 N px 17 -0.509271 2 N px - 7 0.488138 1 N px 21 -0.488138 2 N px - - Vector 10 Occ=0.000000D+00 E= 3.382870D-01 Symmetry=b1u - MO Center= 2.3D-34, 3.2D-32, 2.3D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.474807 1 N s 20 -2.474807 2 N s - 9 1.888531 1 N pz 23 1.888531 2 N pz - 5 0.316981 1 N pz 19 0.316981 2 N pz - 2 0.245944 1 N s 16 -0.245944 2 N s - 1 -0.109044 1 N s 15 0.109044 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269569D-01 Symmetry=b3u - MO Center= -3.0D-19, 3.6D-34, 2.1D-18, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662497 1 N px 17 0.662497 2 N px - 7 -0.632863 1 N px 21 -0.632863 2 N px - 13 -0.073060 1 N d 1 27 0.073060 2 N d 1 - - Vector 12 Occ=0.000000D+00 E= 6.269569D-01 Symmetry=b2u - MO Center= -1.2D-34, 8.7D-18, 2.1D-18, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662497 1 N py 18 0.662497 2 N py - 8 -0.632863 1 N py 22 -0.632863 2 N py - 11 0.073060 1 N d -1 25 -0.073060 2 N d -1 - - Vector 13 Occ=0.000000D+00 E= 6.331194D-01 Symmetry=ag - MO Center= 4.4D-18, 5.0D-18, -6.9D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896258 1 N pz 23 -0.896258 2 N pz - 5 -0.530719 1 N pz 19 0.530719 2 N pz - 6 -0.157406 1 N s 20 -0.157406 2 N s - 2 -0.102888 1 N s 16 -0.102888 2 N s - 12 -0.088520 1 N d 0 26 -0.088520 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.858705D-01 Symmetry=b1u - MO Center= -8.8D-30, -1.0D-29, 5.5D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.212926 1 N pz 23 1.212926 2 N pz - 6 0.955451 1 N s 20 -0.955451 2 N s - 5 -0.761961 1 N pz 19 -0.761961 2 N pz - 12 0.151953 1 N d 0 26 -0.151953 2 N d 0 - 2 0.111534 1 N s 16 -0.111534 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207409D-01 Symmetry=ag - MO Center= 1.7D-19, -2.5D-20, 8.8D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039799 1 N s 16 1.039799 2 N s - 6 -0.888397 1 N s 20 -0.888397 2 N s - 5 -0.147079 1 N pz 19 0.147079 2 N pz - 12 0.088594 1 N d 0 26 0.088594 2 N d 0 - 1 -0.052992 1 N s 15 -0.052992 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371383D-01 Symmetry=b2g - MO Center= -2.5D-18, -7.5D-34, -8.1D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.139985 1 N px 21 -1.139985 2 N px - 3 -0.675373 1 N px 17 0.675373 2 N px - - Vector 17 Occ=0.000000D+00 E= 7.371383D-01 Symmetry=b3g - MO Center= -9.5D-34, 7.2D-18, 1.1D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.139985 1 N py 22 -1.139985 2 N py - 4 -0.675373 1 N py 18 0.675373 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.208360D+00 Symmetry=b1u - MO Center= 2.9D-32, 1.8D-31, 1.7D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.932727 1 N s 20 -4.932727 2 N s - 9 2.388629 1 N pz 23 2.388629 2 N pz - 2 -1.336725 1 N s 16 1.336725 2 N s - 5 -0.100488 1 N pz 19 -0.100488 2 N pz - 12 0.092735 1 N d 0 26 -0.092735 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465393D+00 Symmetry=b3u - MO Center= 1.4D-17, 1.6D-34, 1.5D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605117 1 N d 1 27 -0.605117 2 N d 1 - 3 0.198771 1 N px 17 0.198771 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.465393D+00 Symmetry=b2u - MO Center= 8.3D-35, 1.7D-17, 2.6D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605117 1 N d -1 25 -0.605117 2 N d -1 - 4 -0.198771 1 N py 18 -0.198771 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.491881D+00 Symmetry=b1g - MO Center= 1.0D-32, -1.6D-33, -8.9D-16, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668672 1 N d -2 24 0.668672 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491883D+00 Symmetry=ag - MO Center= -1.9D-33, 2.4D-32, -3.4D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668672 1 N d 2 28 0.668672 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875494D+00 Symmetry=au - MO Center= 8.4D-17, 1.4D-17, 9.0D-16, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753036 1 N d -2 24 -0.753036 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875496D+00 Symmetry=b1u - MO Center= -1.5D-18, 1.8D-18, 3.5D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753036 1 N d 2 28 -0.753036 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315403D+00 Symmetry=ag - MO Center= 3.1D-33, 2.5D-33, -2.4D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746264 1 N d 0 26 0.746264 2 N d 0 - 2 -0.604220 1 N s 16 -0.604220 2 N s - 9 0.455728 1 N pz 23 -0.455728 2 N pz - 5 -0.385454 1 N pz 19 0.385454 2 N pz - 6 0.259159 1 N s 20 0.259159 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476274D+00 Symmetry=b2g - MO Center= 3.5D-18, -1.4D-17, -7.2D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.994967 1 N d 1 27 0.994967 2 N d 1 - 7 -0.413478 1 N px 21 0.413478 2 N px - 3 -0.101493 1 N px 17 0.101493 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.476274D+00 Symmetry=b3g - MO Center= -8.4D-17, 5.0D-18, 4.4D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.994967 1 N d -1 25 0.994967 2 N d -1 - 8 0.413478 1 N py 22 -0.413478 2 N py - 4 0.101493 1 N py 18 -0.101493 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.683167D+00 Symmetry=b1u - MO Center= -4.8D-33, -1.2D-32, 2.2D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.215768 1 N s 20 -3.215768 2 N s - 9 1.793946 1 N pz 23 1.793946 2 N pz - 12 1.196816 1 N d 0 26 -1.196816 2 N d 0 - 5 0.728166 1 N pz 19 0.728166 2 N pz - 2 0.073565 1 N s 16 -0.073565 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.367833702013 0.000000000000 0.000000000000 - 0.000000000000 37.367833702013 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.670380 -3.835190 -3.835190 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.670380 -3.835190 -3.835190 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.701138 -13.690479 -13.690479 18.679821 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15510731 1.890 - 2 0.00000000 0.00000000 1.15510731 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.468 angstrom**2 - molecular volume = 39.985 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b3g -0.420 -0.071 9.495 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484392429497 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3g 0.282025639 a.u. 7.6743 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -1.16775 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001629 - Magnetic Dipole 0.0000069121 - Total Oscillator Strength 0.0000070750 - - Occ. 3 ag --- Virt. 8 b3g 0.05812 X - Occ. 7 ag --- Virt. 8 b3g 0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484392429497 - Excitation energy = 0.282025639429 - Excited state energy = -109.202366790068 - - stored tddft:energy -109.20236679006758 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_n2_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15510731 1.890 - 2 0.00000000 0.00000000 1.15510731 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.468 angstrom**2 - molecular volume = 39.985 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 83.7s wall: 83.7s - - nroot: 1 -TDDFT Energy Check( 1) = 0.28202563944416 - - -Iterative solution of linear equations - No. of variables 147 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 84.4 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 1.88D-02 84.5 - 2 2 3.15D-03 84.7 - 3 3 7.92D-04 84.9 - 4 4 3.68D-05 85.0 - 5 5 4.09D-07 85.2 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 0.000000 - 1 0 1 0 0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -7.591729 - 2 1 1 0 0.000000 - 2 1 0 1 -0.000000 - 2 0 2 0 -8.477618 - 2 0 1 1 0.000000 - 2 0 0 2 -7.535568 - - - No. of electrons (tr(P*S)): 0.1400000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #* - (1) GS equilibrium total free energy = -109.4911781905 - (2) GS polarization free energy = -0.0004043226 ( -0.0110 eV) - (3) GSRF ES total free energy = -109.2091525511 - (4) GSRF ES polarization free energy = 0.0007308886 ( 0.0199 eV) - (5) GSRF excitation energy (3) - (1) = 0.2820256394 ( 7.6743 eV) - (6) VEM ES total free energy = -109.1995962799 - (7) VEM ES polarization free energy = 0.0001404823 ( 0.0038 eV) - (8) fast polarization component of (7) = -0.0002155202 ( -0.0059 eV) - (9) 1/2 * delV * delQdyn term = -0.0005904063 ( -0.0161 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.2915819107 ( 7.9344 eV) - - Number of VEM iterations has reached maximum of 9 - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N 0.000000 0.000000 -1.155107 0.000000 0.000000 -0.000380 - 2 N 0.000000 0.000000 1.155107 -0.000000 -0.000000 0.000380 - - TDDFT Gradient time cpu: 2.3s wall: 2.3s - no constraints, skipping 0. - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -109.20236679 1.2D-07 0.00038 0.00038 0.00001 0.00002 85.9 - 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 1.22251 0.00038 - - Restricting overall step due to uphill motion. alpha= 0.50 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15500363 1.890 - 2 0.00000000 0.00000000 1.15500363 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.466 angstrom**2 - molecular volume = 39.984 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.761 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b2u - 6 b3u 7 ag 8 b3g 9 b2g 10 b1u - 11 b3u 12 b2u 13 ag 14 b1u 15 ag - 16 b2g 17 b3g - - Time after variat. SCF: 86.0 - Time prior to 1st pass: 86.0 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4844414243 -1.31D+02 6.37D-06 3.32D-08 86.2 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4844414296 -5.30D-09 1.66D-06 2.11D-09 86.4 - - - Total DFT energy = -109.484441429608 - One electron energy = -189.779167265692 - Coulomb energy = 72.660948185221 - Exchange-Corr. energy = -13.560096513215 - Nuclear repulsion energy = 21.212054633659 - - COSMO energy = -0.018180469581 - - Numeric. integr. density = 14.000000734088 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490822652683 - total free energy in solvent = -109.491227045265 - polarization energy contribution = -0.000404392582 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484441429608 - G(SMD-CDS) energy contribution = 0.006785615657 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446602D+01 Symmetry=ag - MO Center= 3.3D-19, 2.5D-20, -1.1D-11, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446557D+01 Symmetry=b1u - MO Center= -2.5D-30, -2.1D-30, 1.1D-11, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053653D+00 Symmetry=ag - MO Center= -6.7D-16, -2.7D-17, -1.7D-14, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341611 1 N s 16 0.341611 2 N s - 6 0.215763 1 N s 20 0.215763 2 N s - 5 0.205439 1 N pz 19 -0.205439 2 N pz - 1 -0.153473 1 N s 15 -0.153473 2 N s - 9 0.037598 1 N pz 23 -0.037598 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.818108D-01 Symmetry=b1u - MO Center= -1.9D-16, -3.4D-16, 2.6D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471908 1 N s 20 -0.471908 2 N s - 2 0.352604 1 N s 16 -0.352604 2 N s - 5 -0.180749 1 N pz 19 -0.180749 2 N pz - 1 -0.152919 1 N s 15 0.152919 2 N s - 9 -0.065794 1 N pz 23 -0.065794 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266575D-01 Symmetry=b3u - MO Center= 7.1D-16, -5.1D-32, 3.2D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449884 1 N px 17 0.449884 2 N px - 7 0.254632 1 N px 21 0.254632 2 N px - 13 -0.035339 1 N d 1 27 0.035339 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.266575D-01 Symmetry=b2u - MO Center= -4.3D-33, 2.7D-17, 4.0D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449884 1 N py 18 0.449884 2 N py - 8 0.254632 1 N py 22 0.254632 2 N py - 11 0.035339 1 N d -1 25 -0.035339 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-4.203919D-01 Symmetry=ag - MO Center= -3.0D-32, -7.8D-32, -1.9D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462849 1 N pz 19 -0.462849 2 N pz - 6 -0.304597 1 N s 20 -0.304597 2 N s - 9 0.211102 1 N pz 23 -0.211102 2 N pz - 2 -0.102759 1 N s 16 -0.102759 2 N s - 1 0.058170 1 N s 15 0.058170 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.141831D-02 Symmetry=b3g - MO Center= -7.3D-33, 3.3D-16, -1.2D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509263 1 N py 18 -0.509263 2 N py - 8 0.488202 1 N py 22 -0.488202 2 N py - - Vector 9 Occ=0.000000D+00 E=-7.141831D-02 Symmetry=b2g - MO Center= 1.7D-16, -1.2D-32, 4.8D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509263 1 N px 17 -0.509263 2 N px - 7 0.488202 1 N px 21 -0.488202 2 N px - - Vector 10 Occ=0.000000D+00 E= 3.383863D-01 Symmetry=b1u - MO Center= 2.6D-18, -8.0D-19, 2.8D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.476091 1 N s 20 -2.476091 2 N s - 9 1.889267 1 N pz 23 1.889267 2 N pz - 5 0.316785 1 N pz 19 0.316785 2 N pz - 2 0.245940 1 N s 16 -0.245940 2 N s - 1 -0.109047 1 N s 15 0.109047 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269556D-01 Symmetry=b3u - MO Center= 3.4D-18, -3.1D-34, -7.6D-18, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662476 1 N px 17 0.662476 2 N px - 7 -0.632857 1 N px 21 -0.632857 2 N px - 13 -0.073074 1 N d 1 27 0.073074 2 N d 1 - - Vector 12 Occ=0.000000D+00 E= 6.269556D-01 Symmetry=b2u - MO Center= 4.3D-34, 1.2D-18, 3.1D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662476 1 N py 18 0.662476 2 N py - 8 -0.632857 1 N py 22 -0.632857 2 N py - 11 0.073074 1 N d -1 25 -0.073074 2 N d -1 - - Vector 13 Occ=0.000000D+00 E= 6.330961D-01 Symmetry=ag - MO Center= 1.3D-32, -2.8D-32, 5.1D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896312 1 N pz 23 -0.896312 2 N pz - 5 -0.530664 1 N pz 19 0.530664 2 N pz - 6 -0.157293 1 N s 20 -0.157293 2 N s - 2 -0.103038 1 N s 16 -0.103038 2 N s - 12 -0.088505 1 N d 0 26 -0.088505 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.859662D-01 Symmetry=b1u - MO Center= 1.7D-17, 7.1D-18, 2.0D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.212369 1 N pz 23 1.212369 2 N pz - 6 0.954788 1 N s 20 -0.954788 2 N s - 5 -0.762034 1 N pz 19 -0.762034 2 N pz - 12 0.151994 1 N d 0 26 -0.151994 2 N d 0 - 2 0.111533 1 N s 16 -0.111533 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207511D-01 Symmetry=ag - MO Center= 1.9D-18, -1.5D-19, 7.3D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039783 1 N s 16 1.039783 2 N s - 6 -0.888403 1 N s 20 -0.888403 2 N s - 5 -0.147184 1 N pz 19 0.147184 2 N pz - 12 0.088567 1 N d 0 26 0.088567 2 N d 0 - 1 -0.052993 1 N s 15 -0.052993 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371600D-01 Symmetry=b2g - MO Center= 2.5D-18, 2.1D-33, -2.9D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.140046 1 N px 21 -1.140046 2 N px - 3 -0.675385 1 N px 17 0.675385 2 N px - - Vector 17 Occ=0.000000D+00 E= 7.371600D-01 Symmetry=b3g - MO Center= -8.9D-34, 4.9D-18, 7.5D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.140046 1 N py 22 -1.140046 2 N py - 4 -0.675385 1 N py 18 0.675385 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.208425D+00 Symmetry=b1u - MO Center= 3.2D-17, 4.5D-18, -9.2D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.933905 1 N s 20 -4.933905 2 N s - 9 2.389090 1 N pz 23 2.389090 2 N pz - 2 -1.336749 1 N s 16 1.336749 2 N s - 5 -0.100512 1 N pz 19 -0.100512 2 N pz - 12 0.092803 1 N d 0 26 -0.092803 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465470D+00 Symmetry=b3u - MO Center= -4.2D-17, -2.9D-33, -8.7D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605106 1 N d 1 27 -0.605106 2 N d 1 - 3 0.198833 1 N px 17 0.198833 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.465470D+00 Symmetry=b2u - MO Center= 4.7D-35, -1.0D-18, -6.8D-18, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605106 1 N d -1 25 -0.605106 2 N d -1 - 4 -0.198833 1 N py 18 -0.198833 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.491857D+00 Symmetry=b1g - MO Center= -3.7D-32, 5.8D-32, 1.3D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668658 1 N d -2 24 0.668658 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491859D+00 Symmetry=ag - MO Center= -2.4D-31, 7.2D-32, -6.4D-16, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668658 1 N d 2 28 0.668658 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875563D+00 Symmetry=au - MO Center= -5.4D-17, 3.6D-16, 3.4D-18, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753055 1 N d -2 24 -0.753055 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875565D+00 Symmetry=b1u - MO Center= -5.6D-17, -8.5D-18, 5.9D-16, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753055 1 N d 2 28 -0.753055 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315592D+00 Symmetry=ag - MO Center= 4.5D-32, 5.6D-32, -2.1D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746339 1 N d 0 26 0.746339 2 N d 0 - 2 -0.604315 1 N s 16 -0.604315 2 N s - 9 0.455812 1 N pz 23 -0.455812 2 N pz - 5 -0.385443 1 N pz 19 0.385443 2 N pz - 6 0.259198 1 N s 20 0.259198 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476400D+00 Symmetry=b2g - MO Center= 2.5D-17, -3.6D-16, 2.6D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.995060 1 N d 1 27 0.995060 2 N d 1 - 7 -0.413537 1 N px 21 0.413537 2 N px - 3 -0.101592 1 N px 17 0.101592 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.476400D+00 Symmetry=b3g - MO Center= 5.4D-17, 4.6D-18, -1.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.995060 1 N d -1 25 0.995060 2 N d -1 - 8 0.413537 1 N py 22 -0.413537 2 N py - 4 0.101592 1 N py 18 -0.101592 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.683255D+00 Symmetry=b1u - MO Center= -8.9D-33, 2.7D-33, 2.2D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.216145 1 N s 20 -3.216145 2 N s - 9 1.794016 1 N pz 23 1.794016 2 N pz - 12 1.196846 1 N d 0 26 -1.196846 2 N d 0 - 5 0.728431 1 N pz 19 0.728431 2 N pz - 2 0.073898 1 N s 16 -0.073898 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.361125443781 0.000000000000 0.000000000000 - 0.000000000000 37.361125443781 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.670249 -3.835125 -3.835125 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.670249 -3.835125 -3.835125 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.701261 -13.688864 -13.688864 18.676467 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15500363 1.890 - 2 0.00000000 0.00000000 1.15500363 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.466 angstrom**2 - molecular volume = 39.984 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.761 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b3g -0.420 -0.071 9.496 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484441429608 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3g 0.282074960 a.u. 7.6757 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -1.16780 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001630 - Magnetic Dipole 0.0000069130 - Total Oscillator Strength 0.0000070760 - - Occ. 3 ag --- Virt. 8 b3g 0.05812 X - Occ. 7 ag --- Virt. 8 b3g 0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484441429608 - Excitation energy = 0.282074959675 - Excited state energy = -109.202366469933 - - stored tddft:energy -109.2023664699328 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - Line search: - step= 0.50 grad=-1.6D-07 hess= 1.6D-06 energy= -109.202366 mode=bracket - new step= 0.05 predicted energy= -109.202367 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - -------- - Step 13 - -------- - - - 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 -0.61125109 - 2 N 7.0000 0.00000000 0.00000000 0.61125109 - - Atomic Mass - ----------- - - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 21.2103386755 - - 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 1.22250 - - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15509707 1.890 - 2 0.00000000 0.00000000 1.15509707 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.467 angstrom**2 - molecular volume = 39.985 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b3u - 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 b3u 12 b2u 13 ag 14 b1u 15 ag - 16 b2g 17 b3g - - Time after variat. SCF: 87.8 - Time prior to 1st pass: 87.8 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4843972685 -1.31D+02 5.91D-06 2.94D-08 88.1 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4843972730 -4.56D-09 1.71D-06 2.54D-09 88.2 - - - Total DFT energy = -109.484397273036 - One electron energy = -189.775540817220 - Coulomb energy = 72.658947320936 - Exchange-Corr. energy = -13.559964189896 - Nuclear repulsion energy = 21.210338675505 - - COSMO energy = -0.018178262360 - - Numeric. integr. density = 14.000000734683 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490778718505 - total free energy in solvent = -109.491183019698 - polarization energy contribution = -0.000404301193 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484397273036 - G(SMD-CDS) energy contribution = 0.006785746663 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446607D+01 Symmetry=ag - MO Center= -4.7D-20, -1.3D-19, 3.0D-11, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446561D+01 Symmetry=b1u - MO Center= -5.9D-22, -1.4D-21, -3.0D-11, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053612D+00 Symmetry=ag - MO Center= 1.1D-32, 8.5D-33, -9.9D-18, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341614 1 N s 16 0.341614 2 N s - 6 0.215785 1 N s 20 0.215785 2 N s - 5 0.205420 1 N pz 19 -0.205420 2 N pz - 1 -0.153469 1 N s 15 -0.153469 2 N s - 9 0.037602 1 N pz 23 -0.037602 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.818439D-01 Symmetry=b1u - MO Center= -1.6D-33, 9.6D-33, -9.1D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471907 1 N s 20 -0.471907 2 N s - 2 0.352619 1 N s 16 -0.352619 2 N s - 5 -0.180725 1 N pz 19 -0.180725 2 N pz - 1 -0.152923 1 N s 15 0.152923 2 N s - 9 -0.065777 1 N pz 23 -0.065777 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266428D-01 Symmetry=b2u - MO Center= -1.4D-33, 4.5D-20, 2.1D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449884 1 N py 18 0.449884 2 N py - 8 0.254645 1 N py 22 0.254645 2 N py - 11 0.035337 1 N d -1 25 -0.035337 2 N d -1 - - Vector 6 Occ=2.000000D+00 E=-4.266428D-01 Symmetry=b3u - MO Center= 1.4D-20, -3.3D-35, -4.7D-18, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449884 1 N px 17 0.449884 2 N px - 7 0.254645 1 N px 21 0.254645 2 N px - 13 -0.035337 1 N d 1 27 0.035337 2 N d 1 - - Vector 7 Occ=2.000000D+00 E=-4.203968D-01 Symmetry=ag - MO Center= -4.2D-33, -1.6D-34, 1.3D-18, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462853 1 N pz 19 -0.462853 2 N pz - 6 -0.304574 1 N s 20 -0.304574 2 N s - 9 0.211110 1 N pz 23 -0.211110 2 N pz - 2 -0.102762 1 N s 16 -0.102762 2 N s - 1 0.058171 1 N s 15 0.058171 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.146514D-02 Symmetry=b3g - MO Center= 1.7D-34, 4.6D-22, 1.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509269 1 N py 18 -0.509269 2 N py - 8 0.488146 1 N py 22 -0.488146 2 N py - - Vector 9 Occ=0.000000D+00 E=-7.146514D-02 Symmetry=b2g - MO Center= 1.3D-22, 7.1D-34, 5.4D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509269 1 N px 17 -0.509269 2 N px - 7 0.488146 1 N px 21 -0.488146 2 N px - - Vector 10 Occ=0.000000D+00 E= 3.382990D-01 Symmetry=b1u - MO Center= -1.8D-16, -1.6D-16, -1.4D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.474943 1 N s 20 -2.474943 2 N s - 9 1.888612 1 N pz 23 1.888612 2 N pz - 5 0.316957 1 N pz 19 0.316957 2 N pz - 2 0.245942 1 N s 16 -0.245942 2 N s - 1 -0.109044 1 N s 15 0.109044 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269591D-01 Symmetry=b3u - MO Center= 3.0D-20, 4.8D-33, -1.3D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662496 1 N px 17 0.662496 2 N px - 7 -0.632862 1 N px 21 -0.632862 2 N px - 13 -0.073062 1 N d 1 27 0.073062 2 N d 1 - - Vector 12 Occ=0.000000D+00 E= 6.269591D-01 Symmetry=b2u - MO Center= -9.1D-33, 7.5D-20, -5.9D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662496 1 N py 18 0.662496 2 N py - 8 -0.632862 1 N py 22 -0.632862 2 N py - 11 0.073062 1 N d -1 25 -0.073062 2 N d -1 - - Vector 13 Occ=0.000000D+00 E= 6.331190D-01 Symmetry=ag - MO Center= -6.2D-20, -4.0D-20, -5.6D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896263 1 N pz 23 -0.896263 2 N pz - 5 -0.530715 1 N pz 19 0.530715 2 N pz - 6 -0.157397 1 N s 20 -0.157397 2 N s - 2 -0.102900 1 N s 16 -0.102900 2 N s - 12 -0.088519 1 N d 0 26 -0.088519 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.858830D-01 Symmetry=b1u - MO Center= 7.6D-17, -3.1D-16, 3.2D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.212862 1 N pz 23 1.212862 2 N pz - 6 0.955372 1 N s 20 -0.955372 2 N s - 5 -0.761969 1 N pz 19 -0.761969 2 N pz - 12 0.151958 1 N d 0 26 -0.151958 2 N d 0 - 2 0.111534 1 N s 16 -0.111534 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207440D-01 Symmetry=ag - MO Center= -1.1D-17, -3.4D-18, 4.3D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039798 1 N s 16 1.039798 2 N s - 6 -0.888397 1 N s 20 -0.888397 2 N s - 5 -0.147088 1 N pz 19 0.147088 2 N pz - 12 0.088591 1 N d 0 26 0.088591 2 N d 0 - 1 -0.052992 1 N s 15 -0.052992 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371426D-01 Symmetry=b3g - MO Center= -1.4D-32, 4.8D-16, 1.0D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.139990 1 N py 22 -1.139990 2 N py - 4 -0.675375 1 N py 18 0.675375 2 N py - - Vector 17 Occ=0.000000D+00 E= 7.371426D-01 Symmetry=b2g - MO Center= 1.2D-16, 1.5D-32, 2.3D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.139990 1 N px 21 -1.139990 2 N px - 3 -0.675375 1 N px 17 0.675375 2 N px - - Vector 18 Occ=0.000000D+00 E= 1.208369D+00 Symmetry=b1u - MO Center= -3.3D-32, 6.8D-32, -1.8D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.932843 1 N s 20 -4.932843 2 N s - 9 2.388674 1 N pz 23 2.388674 2 N pz - 2 -1.336728 1 N s 16 1.336728 2 N s - 5 -0.100491 1 N pz 19 -0.100491 2 N pz - 12 0.092742 1 N d 0 26 -0.092742 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465404D+00 Symmetry=b2u - MO Center= 4.5D-34, 3.5D-18, -7.2D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605116 1 N d -1 25 -0.605116 2 N d -1 - 4 -0.198777 1 N py 18 -0.198777 2 N py - - Vector 20 Occ=0.000000D+00 E= 1.465404D+00 Symmetry=b3u - MO Center= 1.1D-17, 1.8D-35, 1.2D-16, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605116 1 N d 1 27 -0.605116 2 N d 1 - 3 0.198777 1 N px 17 0.198777 2 N px - - Vector 21 Occ=0.000000D+00 E= 1.491881D+00 Symmetry=b1g - MO Center= -6.6D-34, 7.4D-33, -4.0D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668670 1 N d -2 24 0.668670 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491883D+00 Symmetry=ag - MO Center= 8.4D-34, 5.5D-33, -2.3D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668670 1 N d 2 28 0.668670 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875504D+00 Symmetry=au - MO Center= -4.5D-18, -1.1D-17, 4.0D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753038 1 N d -2 24 -0.753038 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875506D+00 Symmetry=b1u - MO Center= 8.2D-19, 2.3D-18, 2.3D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753038 1 N d 2 28 -0.753038 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315425D+00 Symmetry=ag - MO Center= -3.5D-31, 6.5D-31, -8.5D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746272 1 N d 0 26 0.746272 2 N d 0 - 2 -0.604229 1 N s 16 -0.604229 2 N s - 9 0.455736 1 N pz 23 -0.455736 2 N pz - 5 -0.385453 1 N pz 19 0.385453 2 N pz - 6 0.259163 1 N s 20 0.259163 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476289D+00 Symmetry=b3g - MO Center= 4.5D-18, -4.2D-18, -4.2D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.994976 1 N d -1 25 0.994976 2 N d -1 - 8 0.413484 1 N py 22 -0.413484 2 N py - 4 0.101503 1 N py 18 -0.101503 2 N py - - Vector 27 Occ=0.000000D+00 E= 2.476289D+00 Symmetry=b2g - MO Center= -1.3D-17, 1.1D-17, 6.8D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.994976 1 N d 1 27 0.994976 2 N d 1 - 7 -0.413484 1 N px 21 0.413484 2 N px - 3 -0.101503 1 N px 17 0.101503 2 N px - - Vector 28 Occ=0.000000D+00 E= 2.683179D+00 Symmetry=b1u - MO Center= 4.2D-33, -1.2D-32, 7.9D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.215802 1 N s 20 -3.215802 2 N s - 9 1.793951 1 N pz 23 1.793951 2 N pz - 12 1.196819 1 N d 0 26 -1.196819 2 N d 0 - 5 0.728193 1 N pz 19 0.728193 2 N pz - 2 0.073598 1 N s 16 -0.073598 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.367170865512 0.000000000000 0.000000000000 - 0.000000000000 37.367170865512 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.670383 -3.835192 -3.835192 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.670383 -3.835192 -3.835192 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -8.701175 -13.690332 -13.690332 18.679489 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15509707 1.890 - 2 0.00000000 0.00000000 1.15509707 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.467 angstrom**2 - molecular volume = 39.985 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b3g -0.420 -0.071 9.495 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484397273036 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3g 0.282030480 a.u. 7.6744 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY -0.00000 YZ 1.16775 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001629 - Magnetic Dipole 0.0000069122 - Total Oscillator Strength 0.0000070751 - - Occ. 3 ag --- Virt. 8 b3g -0.05812 X - Occ. 7 ag --- Virt. 8 b3g -0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484397273036 - Excitation energy = 0.282030479585 - Excited state energy = -109.202366793451 - - stored tddft:energy -109.20236679345107 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_n2_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15509707 1.890 - 2 0.00000000 0.00000000 1.15509707 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.467 angstrom**2 - molecular volume = 39.985 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 89.5s wall: 89.5s - - nroot: 1 -TDDFT Energy Check( 1) = 0.28203047959975 - - -Iterative solution of linear equations - No. of variables 147 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 90.2 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 1.88D-02 90.4 - 2 2 3.15D-03 90.5 - 3 3 7.92D-04 90.7 - 4 4 3.68D-05 90.8 - 5 5 4.09D-07 91.0 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 0.000000 - 1 0 1 0 0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -7.591731 - 2 1 1 0 0.000000 - 2 1 0 1 0.000000 - 2 0 2 0 -8.477629 - 2 0 1 1 0.000000 - 2 0 0 2 -7.535618 - - - No. of electrons (tr(P*S)): 0.1400000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #* - (1) GS equilibrium total free energy = -109.4911830197 - (2) GS polarization free energy = -0.0004043012 ( -0.0110 eV) - (3) GSRF ES total free energy = -109.2091525401 - (4) GSRF ES polarization free energy = 0.0007308259 ( 0.0199 eV) - (5) GSRF excitation energy (3) - (1) = 0.2820304796 ( 7.6744 eV) - (6) VEM ES total free energy = -109.1996011436 - (7) VEM ES polarization free energy = 0.0001404542 ( 0.0038 eV) - (8) fast polarization component of (7) = -0.0002155177 ( -0.0059 eV) - (9) 1/2 * delV * delQdyn term = -0.0005903717 ( -0.0161 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.2915818761 ( 7.9344 eV) - - Number of VEM iterations has reached maximum of 9 - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N 0.000000 0.000000 -1.155097 -0.000000 0.000000 -0.000366 - 2 N 0.000000 0.000000 1.155097 0.000000 -0.000000 0.000366 - - TDDFT Gradient time cpu: 2.2s wall: 2.2s - no constraints, skipping 0. - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -109.20236679 -3.4D-09 0.00037 0.00037 0.00001 0.00001 91.8 - 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 1.22250 0.00037 - - Restricting overall step due to uphill motion. alpha= 0.90 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15491748 1.890 - 2 0.00000000 0.00000000 1.15491748 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.465 angstrom**2 - molecular volume = 39.983 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.760 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b2u - 6 b3u 7 ag 8 b3g 9 b2g 10 b1u - 11 b3u 12 b2u 13 ag 14 b1u 15 ag - 16 b3g 17 b2g - - Time after variat. SCF: 91.8 - Time prior to 1st pass: 91.8 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4844820993 -1.31D+02 1.16D-05 1.16D-07 92.1 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4844821168 -1.75D-08 3.57D-06 1.20D-08 92.3 - - - Total DFT energy = -109.484482116821 - One electron energy = -189.782447325279 - Coulomb energy = 72.662721507200 - Exchange-Corr. energy = -13.560209741724 - Nuclear repulsion energy = 21.213636826033 - - COSMO energy = -0.018183383051 - - Numeric. integr. density = 14.000000733533 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490863107212 - total free energy in solvent = -109.491267611704 - polarization energy contribution = -0.000404504492 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484482116821 - G(SMD-CDS) energy contribution = 0.006785494883 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446600D+01 Symmetry=ag - MO Center= -3.7D-21, -4.9D-21, 5.9D-14, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446554D+01 Symmetry=b1u - MO Center= 1.2D-35, 1.5D-34, -5.9D-14, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053697D+00 Symmetry=ag - MO Center= -2.7D-16, -1.6D-16, -9.8D-15, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341609 1 N s 16 0.341609 2 N s - 6 0.215741 1 N s 20 0.215741 2 N s - 5 0.205458 1 N pz 19 -0.205458 2 N pz - 1 -0.153476 1 N s 15 -0.153476 2 N s - 9 0.037594 1 N pz 23 -0.037594 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.817842D-01 Symmetry=b1u - MO Center= 5.7D-17, 6.7D-17, 8.3D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471909 1 N s 20 -0.471909 2 N s - 2 0.352591 1 N s 16 -0.352591 2 N s - 5 -0.180772 1 N pz 19 -0.180772 2 N pz - 1 -0.152916 1 N s 15 0.152916 2 N s - 9 -0.065808 1 N pz 23 -0.065808 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266758D-01 Symmetry=b2u - MO Center= -2.9D-32, 1.6D-16, -4.4D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449885 1 N py 18 0.449885 2 N py - 8 0.254618 1 N py 22 0.254618 2 N py - 11 0.035341 1 N d -1 25 -0.035341 2 N d -1 - - Vector 6 Occ=2.000000D+00 E=-4.266758D-01 Symmetry=b3u - MO Center= 2.6D-16, -3.0D-32, -1.6D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449885 1 N px 17 0.449885 2 N px - 7 0.254618 1 N px 21 0.254618 2 N px - 13 -0.035341 1 N d 1 27 0.035341 2 N d 1 - - Vector 7 Occ=2.000000D+00 E=-4.203918D-01 Symmetry=ag - MO Center= 6.0D-31, 8.1D-31, -8.0D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462846 1 N pz 19 -0.462846 2 N pz - 6 -0.304617 1 N s 20 -0.304617 2 N s - 9 0.211094 1 N pz 23 -0.211094 2 N pz - 2 -0.102757 1 N s 16 -0.102757 2 N s - 1 0.058171 1 N s 15 0.058171 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.137957D-02 Symmetry=b3g - MO Center= -1.4D-32, -6.8D-17, -7.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509259 1 N py 18 -0.509259 2 N py - 8 0.488251 1 N py 22 -0.488251 2 N py - - Vector 9 Occ=0.000000D+00 E=-7.137957D-02 Symmetry=b2g - MO Center= -6.8D-17, -9.8D-33, 3.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509259 1 N px 17 -0.509259 2 N px - 7 0.488251 1 N px 21 -0.488251 2 N px - - Vector 10 Occ=0.000000D+00 E= 3.384634D-01 Symmetry=b1u - MO Center= 2.9D-19, -7.6D-17, -9.3D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.477134 1 N s 20 -2.477134 2 N s - 9 1.889859 1 N pz 23 1.889859 2 N pz - 5 0.316632 1 N pz 19 0.316632 2 N pz - 2 0.245940 1 N s 16 -0.245940 2 N s - 1 -0.109050 1 N s 15 0.109050 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269491D-01 Symmetry=b2u - MO Center= -7.6D-33, 9.5D-18, -2.1D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662457 1 N py 18 0.662457 2 N py - 8 -0.632853 1 N py 22 -0.632853 2 N py - 11 0.073086 1 N d -1 25 -0.073086 2 N d -1 - - Vector 12 Occ=0.000000D+00 E= 6.269491D-01 Symmetry=b3u - MO Center= 1.2D-17, -5.3D-35, 2.1D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662457 1 N px 17 0.662457 2 N px - 7 -0.632853 1 N px 21 -0.632853 2 N px - 13 -0.073086 1 N d 1 27 0.073086 2 N d 1 - - Vector 13 Occ=0.000000D+00 E= 6.330723D-01 Symmetry=ag - MO Center= -6.9D-18, -9.0D-18, -3.2D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896356 1 N pz 23 -0.896356 2 N pz - 5 -0.530616 1 N pz 19 0.530616 2 N pz - 6 -0.157195 1 N s 20 -0.157195 2 N s - 2 -0.103169 1 N s 16 -0.103169 2 N s - 12 -0.088493 1 N d 0 26 -0.088493 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.860385D-01 Symmetry=b1u - MO Center= -6.3D-30, -6.2D-29, 3.6D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.211930 1 N pz 23 1.211930 2 N pz - 6 0.954269 1 N s 20 -0.954269 2 N s - 5 -0.762093 1 N pz 19 -0.762093 2 N pz - 12 0.152026 1 N d 0 26 -0.152026 2 N d 0 - 2 0.111532 1 N s 16 -0.111532 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207545D-01 Symmetry=ag - MO Center= -9.6D-18, 1.4D-17, 6.5D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039769 1 N s 16 1.039769 2 N s - 6 -0.888409 1 N s 20 -0.888409 2 N s - 5 -0.147275 1 N pz 19 0.147275 2 N pz - 12 0.088545 1 N d 0 26 0.088545 2 N d 0 - 1 -0.052994 1 N s 15 -0.052994 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371729D-01 Symmetry=b3g - MO Center= -7.8D-33, 1.4D-16, 4.5D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.140099 1 N py 22 -1.140099 2 N py - 4 -0.675393 1 N py 18 0.675393 2 N py - - Vector 17 Occ=0.000000D+00 E= 7.371729D-01 Symmetry=b2g - MO Center= 2.1D-17, -2.6D-33, -1.1D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.140099 1 N px 21 -1.140099 2 N px - 3 -0.675393 1 N px 17 0.675393 2 N px - - Vector 18 Occ=0.000000D+00 E= 1.208475D+00 Symmetry=b1u - MO Center= -3.3D-17, 5.1D-17, -3.2D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.934885 1 N s 20 -4.934885 2 N s - 9 2.389474 1 N pz 23 2.389474 2 N pz - 2 -1.336768 1 N s 16 1.336768 2 N s - 5 -0.100530 1 N pz 19 -0.100530 2 N pz - 12 0.092858 1 N d 0 26 -0.092858 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465526D+00 Symmetry=b2u - MO Center= -3.1D-36, -5.9D-18, 1.3D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605098 1 N d -1 25 -0.605098 2 N d -1 - 4 -0.198884 1 N py 18 -0.198884 2 N py - - Vector 20 Occ=0.000000D+00 E= 1.465526D+00 Symmetry=b3u - MO Center= 1.6D-17, -7.2D-35, 4.7D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605098 1 N d 1 27 -0.605098 2 N d 1 - 3 0.198884 1 N px 17 0.198884 2 N px - - Vector 21 Occ=0.000000D+00 E= 1.491830D+00 Symmetry=b1g - MO Center= 3.0D-33, -3.9D-33, 2.9D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668647 1 N d -2 24 0.668647 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491832D+00 Symmetry=ag - MO Center= 3.7D-33, 5.6D-33, 1.4D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668647 1 N d 2 28 0.668647 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875614D+00 Symmetry=au - MO Center= -2.5D-17, -1.8D-17, -3.0D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753071 1 N d -2 24 -0.753071 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875616D+00 Symmetry=b1u - MO Center= 4.7D-20, 5.7D-19, -1.4D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753071 1 N d 2 28 -0.753071 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315742D+00 Symmetry=ag - MO Center= 8.6D-31, 6.5D-30, -1.0D-13, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746402 1 N d 0 26 0.746402 2 N d 0 - 2 -0.604394 1 N s 16 -0.604394 2 N s - 9 0.455882 1 N pz 23 -0.455882 2 N pz - 5 -0.385434 1 N pz 19 0.385434 2 N pz - 6 0.259230 1 N s 20 0.259230 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476498D+00 Symmetry=b2g - MO Center= 2.3D-17, 1.8D-17, -8.3D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.995138 1 N d 1 27 0.995138 2 N d 1 - 7 -0.413586 1 N px 21 0.413586 2 N px - 3 -0.101674 1 N px 17 0.101674 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.476498D+00 Symmetry=b3g - MO Center= 2.5D-17, -1.1D-16, -7.3D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.995138 1 N d -1 25 0.995138 2 N d -1 - 8 0.413586 1 N py 22 -0.413586 2 N py - 4 0.101674 1 N py 18 -0.101674 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.683320D+00 Symmetry=b1u - MO Center= 1.7D-32, -1.9D-32, 1.0D-13, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.216466 1 N s 20 -3.216466 2 N s - 9 1.794079 1 N pz 23 1.794079 2 N pz - 12 1.196872 1 N d 0 26 -1.196872 2 N d 0 - 5 0.728649 1 N pz 19 0.728649 2 N pz - 2 0.074173 1 N s 16 -0.074173 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.355552586676 0.000000000000 0.000000000000 - 0.000000000000 37.355552586676 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.670101 -3.835051 -3.835051 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.670101 -3.835051 -3.835051 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.701302 -13.687492 -13.687492 18.673681 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15491748 1.890 - 2 0.00000000 0.00000000 1.15491748 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.465 angstrom**2 - molecular volume = 39.983 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.760 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b3g -0.420 -0.071 9.497 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484482116821 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3g 0.282116079 a.u. 7.6768 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ 1.16784 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001631 - Magnetic Dipole 0.0000069137 - Total Oscillator Strength 0.0000070767 - - Occ. 3 ag --- Virt. 8 b3g -0.05812 X - Occ. 7 ag --- Virt. 8 b3g -0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484482116821 - Excitation energy = 0.282116078954 - Excited state energy = -109.202366037868 - - stored tddft:energy -109.20236603786777 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - Line search: - step= 0.90 grad=-1.5D-07 hess= 1.1D-06 energy= -109.202366 mode=bracket - new step= 0.07 predicted energy= -109.202367 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - -------- - Step 14 - -------- - - - 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 -0.61124405 - 2 N 7.0000 0.00000000 0.00000000 0.61124405 - - Atomic Mass - ----------- - - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 21.2105829333 - - 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 1.22249 - - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15508377 1.890 - 2 0.00000000 0.00000000 1.15508377 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.467 angstrom**2 - molecular volume = 39.984 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b2u - 6 b3u 7 ag 8 b3g 9 b2g 10 b1u - 11 b2u 12 b3u 13 ag 14 b1u 15 ag - 16 b3g 17 b2g - - Time after variat. SCF: 93.6 - Time prior to 1st pass: 93.6 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4844035453 -1.31D+02 1.04D-05 9.21D-08 93.9 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4844035595 -1.43D-08 3.02D-06 7.86D-09 94.0 - - - Total DFT energy = -109.484403559547 - One electron energy = -189.775918793157 - Coulomb energy = 72.659076532206 - Exchange-Corr. energy = -13.559964250450 - Nuclear repulsion energy = 21.210582933288 - - COSMO energy = -0.018179981434 - - Numeric. integr. density = 14.000000734603 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490784929125 - total free energy in solvent = -109.491189287560 - polarization energy contribution = -0.000404358435 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484403559547 - G(SMD-CDS) energy contribution = 0.006785728013 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446607D+01 Symmetry=ag - MO Center= 6.0D-39, -5.5D-39, 1.7D-17, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446562D+01 Symmetry=b1u - MO Center= -3.4D-36, -2.1D-36, 3.5D-17, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053625D+00 Symmetry=ag - MO Center= -4.9D-34, -3.7D-33, -6.3D-17, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341614 1 N s 16 0.341614 2 N s - 6 0.215780 1 N s 20 0.215780 2 N s - 5 0.205424 1 N pz 19 -0.205424 2 N pz - 1 -0.153470 1 N s 15 -0.153470 2 N s - 9 0.037601 1 N pz 23 -0.037601 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.818434D-01 Symmetry=b1u - MO Center= -8.4D-18, 9.1D-19, 7.2D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471907 1 N s 20 -0.471907 2 N s - 2 0.352618 1 N s 16 -0.352618 2 N s - 5 -0.180728 1 N pz 19 -0.180728 2 N pz - 1 -0.152923 1 N s 15 0.152923 2 N s - 9 -0.065778 1 N pz 23 -0.065778 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266501D-01 Symmetry=b2u - MO Center= -1.3D-35, 6.0D-33, -6.6D-18, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449885 1 N py 18 0.449885 2 N py - 8 0.254642 1 N py 22 0.254642 2 N py - 11 0.035337 1 N d -1 25 -0.035337 2 N d -1 - - Vector 6 Occ=2.000000D+00 E=-4.266501D-01 Symmetry=b3u - MO Center= 2.1D-32, -3.7D-36, 1.9D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449885 1 N px 17 0.449885 2 N px - 7 0.254642 1 N px 21 0.254642 2 N px - 13 -0.035337 1 N d 1 27 0.035337 2 N d 1 - - Vector 7 Occ=2.000000D+00 E=-4.204011D-01 Symmetry=ag - MO Center= 2.2D-19, 4.9D-20, -8.3D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462853 1 N pz 19 -0.462853 2 N pz - 6 -0.304577 1 N s 20 -0.304577 2 N s - 9 0.211107 1 N pz 23 -0.211107 2 N pz - 2 -0.102763 1 N s 16 -0.102763 2 N s - 1 0.058171 1 N s 15 0.058171 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.146336D-02 Symmetry=b2g - MO Center= 8.4D-18, 6.0D-34, -1.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509270 1 N px 17 -0.509270 2 N px - 7 0.488151 1 N px 21 -0.488151 2 N px - - Vector 9 Occ=0.000000D+00 E=-7.146336D-02 Symmetry=b3g - MO Center= 8.9D-35, -8.8D-19, 5.9D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509270 1 N py 18 -0.509270 2 N py - 8 0.488151 1 N py 22 -0.488151 2 N py - - Vector 10 Occ=0.000000D+00 E= 3.383079D-01 Symmetry=b1u - MO Center= -2.8D-32, -2.7D-32, 1.8D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.475091 1 N s 20 -2.475091 2 N s - 9 1.888692 1 N pz 23 1.888692 2 N pz - 5 0.316939 1 N pz 19 0.316939 2 N pz - 2 0.245944 1 N s 16 -0.245944 2 N s - 1 -0.109044 1 N s 15 0.109044 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269549D-01 Symmetry=b3u - MO Center= -1.2D-19, 5.9D-35, 8.5D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662492 1 N px 17 0.662492 2 N px - 7 -0.632862 1 N px 21 -0.632862 2 N px - 13 -0.073063 1 N d 1 27 0.073063 2 N d 1 - - Vector 12 Occ=0.000000D+00 E= 6.269549D-01 Symmetry=b2u - MO Center= -1.0D-34, -3.0D-20, 2.1D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662492 1 N py 18 0.662492 2 N py - 8 -0.632862 1 N py 22 -0.632862 2 N py - 11 0.073063 1 N d -1 25 -0.073063 2 N d -1 - - Vector 13 Occ=0.000000D+00 E= 6.331128D-01 Symmetry=ag - MO Center= 1.2D-17, 1.0D-18, -1.2D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896270 1 N pz 23 -0.896270 2 N pz - 5 -0.530706 1 N pz 19 0.530706 2 N pz - 6 -0.157378 1 N s 20 -0.157378 2 N s - 2 -0.102924 1 N s 16 -0.102924 2 N s - 12 -0.088517 1 N d 0 26 -0.088517 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.858900D-01 Symmetry=b1u - MO Center= 4.3D-30, -1.5D-29, 1.1D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.212807 1 N pz 23 1.212807 2 N pz - 6 0.955311 1 N s 20 -0.955311 2 N s - 5 -0.761977 1 N pz 19 -0.761977 2 N pz - 12 0.151962 1 N d 0 26 -0.151962 2 N d 0 - 2 0.111533 1 N s 16 -0.111533 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207416D-01 Symmetry=ag - MO Center= 2.3D-18, -9.1D-18, -1.5D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039795 1 N s 16 1.039795 2 N s - 6 -0.888399 1 N s 20 -0.888399 2 N s - 5 -0.147104 1 N pz 19 0.147104 2 N pz - 12 0.088587 1 N d 0 26 0.088587 2 N d 0 - 1 -0.052992 1 N s 15 -0.052992 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371416D-01 Symmetry=b2g - MO Center= 8.9D-21, -5.4D-34, 1.1D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.140000 1 N px 21 -1.140000 2 N px - 3 -0.675375 1 N px 17 0.675375 2 N px - - Vector 17 Occ=0.000000D+00 E= 7.371416D-01 Symmetry=b3g - MO Center= -1.1D-32, -2.2D-20, 9.5D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.140000 1 N py 22 -1.140000 2 N py - 4 -0.675375 1 N py 18 0.675375 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.208374D+00 Symmetry=b1u - MO Center= 3.7D-17, -1.5D-17, 2.5D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.932995 1 N s 20 -4.932995 2 N s - 9 2.388734 1 N pz 23 2.388734 2 N pz - 2 -1.336731 1 N s 16 1.336731 2 N s - 5 -0.100493 1 N pz 19 -0.100493 2 N pz - 12 0.092750 1 N d 0 26 -0.092750 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465409D+00 Symmetry=b2u - MO Center= 1.9D-33, 8.0D-18, -3.0D-18, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605114 1 N d -1 25 -0.605114 2 N d -1 - 4 -0.198785 1 N py 18 -0.198785 2 N py - - Vector 20 Occ=0.000000D+00 E= 1.465409D+00 Symmetry=b3u - MO Center= -1.5D-17, 9.6D-34, -1.4D-16, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605114 1 N d 1 27 -0.605114 2 N d 1 - 3 0.198785 1 N px 17 0.198785 2 N px - - Vector 21 Occ=0.000000D+00 E= 1.491873D+00 Symmetry=b1g - MO Center= -7.4D-32, 1.0D-31, -8.5D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668668 1 N d -2 24 0.668668 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491875D+00 Symmetry=ag - MO Center= -7.2D-34, 3.3D-32, -4.4D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668668 1 N d 2 28 0.668668 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875508D+00 Symmetry=au - MO Center= 4.8D-18, -1.3D-18, 8.5D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753040 1 N d -2 24 -0.753040 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875510D+00 Symmetry=b1u - MO Center= -1.6D-18, -4.5D-19, 4.4D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753040 1 N d 2 28 -0.753040 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315443D+00 Symmetry=ag - MO Center= -2.1D-31, -2.0D-30, -6.9D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746281 1 N d 0 26 0.746281 2 N d 0 - 2 -0.604242 1 N s 16 -0.604242 2 N s - 9 0.455747 1 N pz 23 -0.455747 2 N pz - 5 -0.385451 1 N pz 19 0.385451 2 N pz - 6 0.259168 1 N s 20 0.259168 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476301D+00 Symmetry=b3g - MO Center= -4.8D-18, 1.5D-17, -3.5D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.994988 1 N d -1 25 0.994988 2 N d -1 - 8 0.413492 1 N py 22 -0.413492 2 N py - 4 0.101515 1 N py 18 -0.101515 2 N py - - Vector 27 Occ=0.000000D+00 E= 2.476301D+00 Symmetry=b2g - MO Center= -3.6D-17, 1.3D-18, 2.9D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.994988 1 N d 1 27 0.994988 2 N d 1 - 7 -0.413492 1 N px 21 0.413492 2 N px - 3 -0.101515 1 N px 17 0.101515 2 N px - - Vector 28 Occ=0.000000D+00 E= 2.683185D+00 Symmetry=b1u - MO Center= 1.2D-32, -7.8D-33, 7.3D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.215856 1 N s 20 -3.215856 2 N s - 9 1.793963 1 N pz 23 1.793963 2 N pz - 12 1.196823 1 N d 0 26 -1.196823 2 N d 0 - 5 0.728226 1 N pz 19 0.728226 2 N pz - 2 0.073640 1 N s 16 -0.073640 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.366310241379 0.000000000000 0.000000000000 - 0.000000000000 37.366310241379 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.670338 -3.835169 -3.835169 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.670338 -3.835169 -3.835169 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.701148 -13.690104 -13.690104 18.679059 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15508377 1.890 - 2 0.00000000 0.00000000 1.15508377 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.467 angstrom**2 - molecular volume = 39.984 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b2g -0.420 -0.071 9.495 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484403559547 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2g 0.282036867 a.u. 7.6746 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y -0.00000 Z 0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ 1.16776 - Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001629 - Magnetic Dipole 0.0000069123 - Total Oscillator Strength 0.0000070752 - - Occ. 3 ag --- Virt. 8 b2g -0.05812 X - Occ. 7 ag --- Virt. 8 b2g -0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484403559547 - Excitation energy = 0.282036867150 - Excited state energy = -109.202366692397 - - stored tddft:energy -109.20236669239656 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_n2_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15508377 1.890 - 2 0.00000000 0.00000000 1.15508377 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.467 angstrom**2 - molecular volume = 39.984 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 95.3s wall: 95.3s - - nroot: 1 -TDDFT Energy Check( 1) = 0.28203686716542 - - -Iterative solution of linear equations - No. of variables 147 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 96.0 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 1.88D-02 96.2 - 2 2 3.15D-03 96.3 - 3 3 7.92D-04 96.5 - 4 4 3.68D-05 96.6 - 5 5 4.09D-07 96.8 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 -0.000000 - 1 0 1 0 0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -8.477581 - 2 1 1 0 0.000000 - 2 1 0 1 0.000000 - 2 0 2 0 -7.591684 - 2 0 1 1 -0.000000 - 2 0 0 2 -7.535608 - - - No. of electrons (tr(P*S)): 0.1400000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #* - (1) GS equilibrium total free energy = -109.4911892876 - (2) GS polarization free energy = -0.0004043584 ( -0.0110 eV) - (3) GSRF ES total free energy = -109.2091524204 - (4) GSRF ES polarization free energy = 0.0007308785 ( 0.0199 eV) - (5) GSRF excitation energy (3) - (1) = 0.2820368672 ( 7.6746 eV) - (6) VEM ES total free energy = -109.1996073895 - (7) VEM ES polarization free energy = 0.0001404849 ( 0.0038 eV) - (8) fast polarization component of (7) = -0.0002155127 ( -0.0059 eV) - (9) 1/2 * delV * delQdyn term = -0.0005903937 ( -0.0161 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.2915818980 ( 7.9344 eV) - - Number of VEM iterations has reached maximum of 9 - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N 0.000000 0.000000 -1.155084 0.000000 0.000000 -0.000342 - 2 N 0.000000 0.000000 1.155084 -0.000000 -0.000000 0.000342 - - TDDFT Gradient time cpu: 2.2s wall: 2.2s - no constraints, skipping 0. - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 14 -109.20236669 1.0D-07 0.00034 0.00034 0.00001 0.00001 97.6 - 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 1.22249 0.00034 - - Restricting overall step due to uphill motion. alpha= 0.50 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15499059 1.890 - 2 0.00000000 0.00000000 1.15499059 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.466 angstrom**2 - molecular volume = 39.983 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.761 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 b3u 12 b2u 13 ag 14 b1u 15 ag - 16 b2g 17 b3g - - Time after variat. SCF: 97.6 - Time prior to 1st pass: 97.6 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4844475812 -1.31D+02 5.73D-06 2.68D-08 97.9 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4844475855 -4.28D-09 1.49D-06 1.70D-09 98.1 - - - Total DFT energy = -109.484447585497 - One electron energy = -189.779624981920 - Coulomb energy = 72.661173168357 - Exchange-Corr. energy = -13.560108437171 - Nuclear repulsion energy = 21.212293943114 - - COSMO energy = -0.018181277877 - - Numeric. integr. density = 14.000000734006 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490828761798 - total free energy in solvent = -109.491233182886 - polarization energy contribution = -0.000404421088 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484447585497 - G(SMD-CDS) energy contribution = 0.006785597389 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446602D+01 Symmetry=ag - MO Center= -3.9D-19, -6.8D-19, 2.8D-11, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446557D+01 Symmetry=b1u - MO Center= 2.3D-31, 6.6D-31, -2.8D-11, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053662D+00 Symmetry=ag - MO Center= 1.3D-18, 7.7D-18, -1.4D-16, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341611 1 N s 16 0.341611 2 N s - 6 0.215759 1 N s 20 0.215759 2 N s - 5 0.205442 1 N pz 19 -0.205442 2 N pz - 1 -0.153473 1 N s 15 -0.153473 2 N s - 9 0.037597 1 N pz 23 -0.037597 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.818077D-01 Symmetry=b1u - MO Center= 9.4D-17, 6.7D-17, 4.2D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471908 1 N s 20 -0.471908 2 N s - 2 0.352602 1 N s 16 -0.352602 2 N s - 5 -0.180752 1 N pz 19 -0.180752 2 N pz - 1 -0.152919 1 N s 15 0.152919 2 N s - 9 -0.065796 1 N pz 23 -0.065796 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266615D-01 Symmetry=b3u - MO Center= -1.2D-18, -6.4D-32, -3.9D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449884 1 N px 17 0.449884 2 N px - 7 0.254629 1 N px 21 0.254629 2 N px - 13 -0.035339 1 N d 1 27 0.035339 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.266615D-01 Symmetry=b2u - MO Center= 8.8D-33, -7.6D-18, -3.3D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449884 1 N py 18 0.449884 2 N py - 8 0.254629 1 N py 22 0.254629 2 N py - 11 0.035339 1 N d -1 25 -0.035339 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-4.203930D-01 Symmetry=ag - MO Center= -1.6D-20, 4.3D-20, -4.8D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462849 1 N pz 19 -0.462849 2 N pz - 6 -0.304600 1 N s 20 -0.304600 2 N s - 9 0.211101 1 N pz 23 -0.211101 2 N pz - 2 -0.102759 1 N s 16 -0.102759 2 N s - 1 0.058170 1 N s 15 0.058170 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.141358D-02 Symmetry=b2g - MO Center= -7.0D-17, -1.4D-33, -1.9D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509263 1 N px 17 -0.509263 2 N px - 7 0.488209 1 N px 21 -0.488209 2 N px - - Vector 9 Occ=0.000000D+00 E=-7.141358D-02 Symmetry=b3g - MO Center= -1.2D-34, -9.2D-17, -1.0D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509263 1 N py 18 -0.509263 2 N py - 8 0.488209 1 N py 22 -0.488209 2 N py - - Vector 10 Occ=0.000000D+00 E= 3.383972D-01 Symmetry=b1u - MO Center= 3.3D-16, 1.6D-16, 7.0D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.476245 1 N s 20 -2.476245 2 N s - 9 1.889354 1 N pz 23 1.889354 2 N pz - 5 0.316763 1 N pz 19 0.316763 2 N pz - 2 0.245940 1 N s 16 -0.245940 2 N s - 1 -0.109048 1 N s 15 0.109048 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269538D-01 Symmetry=b2u - MO Center= 2.6D-33, 4.4D-19, 6.3D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662473 1 N py 18 0.662473 2 N py - 8 -0.632857 1 N py 22 -0.632857 2 N py - 11 0.073076 1 N d -1 25 -0.073076 2 N d -1 - - Vector 12 Occ=0.000000D+00 E= 6.269538D-01 Symmetry=b3u - MO Center= 2.5D-19, -1.0D-32, -1.3D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662473 1 N px 17 0.662473 2 N px - 7 -0.632857 1 N px 21 -0.632857 2 N px - 13 -0.073076 1 N d 1 27 0.073076 2 N d 1 - - Vector 13 Occ=0.000000D+00 E= 6.330918D-01 Symmetry=ag - MO Center= 2.4D-21, 8.4D-20, -6.8D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896318 1 N pz 23 -0.896318 2 N pz - 5 -0.530657 1 N pz 19 0.530657 2 N pz - 6 -0.157277 1 N s 20 -0.157277 2 N s - 2 -0.103059 1 N s 16 -0.103059 2 N s - 12 -0.088503 1 N d 0 26 -0.088503 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.859760D-01 Symmetry=b1u - MO Center= -9.0D-14, -9.7D-15, 1.8D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.212306 1 N pz 23 1.212306 2 N pz - 6 0.954715 1 N s 20 -0.954715 2 N s - 5 -0.762043 1 N pz 19 -0.762043 2 N pz - 12 0.151998 1 N d 0 26 -0.151998 2 N d 0 - 2 0.111533 1 N s 16 -0.111533 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207508D-01 Symmetry=ag - MO Center= 9.3D-30, 7.9D-30, -1.8D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039781 1 N s 16 1.039781 2 N s - 6 -0.888404 1 N s 20 -0.888404 2 N s - 5 -0.147198 1 N pz 19 0.147198 2 N pz - 12 0.088564 1 N d 0 26 0.088564 2 N d 0 - 1 -0.052993 1 N s 15 -0.052993 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371611D-01 Symmetry=b3g - MO Center= 1.6D-31, 9.5D-15, -3.8D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.140055 1 N py 22 -1.140055 2 N py - 4 -0.675386 1 N py 18 0.675386 2 N py - - Vector 17 Occ=0.000000D+00 E= 7.371611D-01 Symmetry=b2g - MO Center= 8.9D-14, 1.5D-30, 6.8D-18, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.140055 1 N px 21 -1.140055 2 N px - 3 -0.675386 1 N px 17 0.675386 2 N px - - Vector 18 Occ=0.000000D+00 E= 1.208432D+00 Symmetry=b1u - MO Center= 5.3D-30, 1.4D-31, -5.2D-17, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.934053 1 N s 20 -4.934053 2 N s - 9 2.389148 1 N pz 23 2.389148 2 N pz - 2 -1.336752 1 N s 16 1.336752 2 N s - 5 -0.100514 1 N pz 19 -0.100514 2 N pz - 12 0.092811 1 N d 0 26 -0.092811 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465477D+00 Symmetry=b3u - MO Center= 4.0D-20, -1.0D-33, 8.9D-18, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605105 1 N d 1 27 -0.605105 2 N d 1 - 3 0.198841 1 N px 17 0.198841 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.465477D+00 Symmetry=b2u - MO Center= -1.2D-33, 5.0D-20, 4.2D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605105 1 N d -1 25 -0.605105 2 N d -1 - 4 -0.198841 1 N py 18 -0.198841 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.491852D+00 Symmetry=b1g - MO Center= -1.6D-32, 6.7D-33, 1.1D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668656 1 N d -2 24 0.668656 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491853D+00 Symmetry=ag - MO Center= 9.6D-33, 2.7D-32, 2.5D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668656 1 N d 2 28 0.668656 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875570D+00 Symmetry=au - MO Center= -7.4D-18, -9.3D-18, -1.0D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753058 1 N d -2 24 -0.753058 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875572D+00 Symmetry=b1u - MO Center= -2.4D-19, 7.9D-19, -2.5D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753058 1 N d 2 28 -0.753058 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315613D+00 Symmetry=ag - MO Center= 1.3D-30, 1.5D-31, -6.4D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746349 1 N d 0 26 0.746349 2 N d 0 - 2 -0.604327 1 N s 16 -0.604327 2 N s - 9 0.455823 1 N pz 23 -0.455823 2 N pz - 5 -0.385442 1 N pz 19 0.385442 2 N pz - 6 0.259203 1 N s 20 0.259203 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476414D+00 Symmetry=b3g - MO Center= 7.4D-18, 3.0D-18, 6.0D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.995072 1 N d -1 25 0.995072 2 N d -1 - 8 0.413544 1 N py 22 -0.413544 2 N py - 4 0.101604 1 N py 18 -0.101604 2 N py - - Vector 27 Occ=0.000000D+00 E= 2.476414D+00 Symmetry=b2g - MO Center= 3.1D-17, 9.3D-18, 7.8D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.995072 1 N d 1 27 0.995072 2 N d 1 - 7 -0.413544 1 N px 21 0.413544 2 N px - 3 -0.101604 1 N px 17 0.101604 2 N px - - Vector 28 Occ=0.000000D+00 E= 2.683264D+00 Symmetry=b1u - MO Center= -1.8D-30, -2.0D-31, 6.3D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.216195 1 N s 20 -3.216195 2 N s - 9 1.794026 1 N pz 23 1.794026 2 N pz - 12 1.196850 1 N d 0 26 -1.196850 2 N d 0 - 5 0.728463 1 N pz 19 0.728463 2 N pz - 2 0.073939 1 N s 16 -0.073939 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.360282459032 0.000000000000 0.000000000000 - 0.000000000000 37.360282459032 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.670221 -3.835110 -3.835110 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.670221 -3.835110 -3.835110 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.701258 -13.688652 -13.688652 18.676046 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15499059 1.890 - 2 0.00000000 0.00000000 1.15499059 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.466 angstrom**2 - molecular volume = 39.983 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.761 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b2g -0.420 -0.071 9.496 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484447585497 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2g 0.282081187 a.u. 7.6758 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 1.16781 - Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001630 - Magnetic Dipole 0.0000069131 - Total Oscillator Strength 0.0000070761 - - Occ. 3 ag --- Virt. 8 b2g -0.05812 X - Occ. 7 ag --- Virt. 8 b2g -0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484447585497 - Excitation energy = 0.282081186647 - Excited state energy = -109.202366398850 - - stored tddft:energy -109.20236639884994 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - Line search: - step= 0.50 grad=-1.3D-07 hess= 1.4D-06 energy= -109.202366 mode=bracket - new step= 0.04 predicted energy= -109.202367 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - -------- - Step 15 - -------- - - - 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 -0.61123966 - 2 N 7.0000 0.00000000 0.00000000 0.61123966 - - Atomic Mass - ----------- - - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 21.2107353867 - - 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 1.22248 - - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15507546 1.890 - 2 0.00000000 0.00000000 1.15507546 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.467 angstrom**2 - molecular volume = 39.984 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b2u 12 b3u 13 ag 14 b1u 15 ag - 16 b3g 17 b2g - - Time after variat. SCF: 99.4 - Time prior to 1st pass: 99.4 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4844074804 -1.31D+02 5.37D-06 2.43D-08 99.7 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4844074842 -3.76D-09 1.56D-06 2.11D-09 99.8 - - - Total DFT energy = -109.484407484187 - One electron energy = -189.776332129299 - Coulomb energy = 72.659356900439 - Exchange-Corr. energy = -13.559988379341 - Nuclear repulsion energy = 21.210735386667 - - COSMO energy = -0.018179262652 - - Numeric. integr. density = 14.000000734548 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490788862814 - total free energy in solvent = -109.491193200561 - polarization energy contribution = -0.000404337746 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484407484187 - G(SMD-CDS) energy contribution = 0.006785716374 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446606D+01 Symmetry=ag - MO Center= -5.3D-37, -1.4D-36, 1.8D-16, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446561D+01 Symmetry=b1u - MO Center= -5.9D-37, -2.6D-36, -9.6D-17, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053624D+00 Symmetry=ag - MO Center= -1.7D-16, -6.5D-16, -1.0D-14, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341613 1 N s 16 0.341613 2 N s - 6 0.215779 1 N s 20 0.215779 2 N s - 5 0.205425 1 N pz 19 -0.205425 2 N pz - 1 -0.153470 1 N s 15 -0.153470 2 N s - 9 0.037601 1 N pz 23 -0.037601 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.818378D-01 Symmetry=b1u - MO Center= 7.2D-31, -3.4D-30, 7.8D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471907 1 N s 20 -0.471907 2 N s - 2 0.352616 1 N s 16 -0.352616 2 N s - 5 -0.180730 1 N pz 19 -0.180730 2 N pz - 1 -0.152922 1 N s 15 0.152922 2 N s - 9 -0.065780 1 N pz 23 -0.065780 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266481D-01 Symmetry=b3u - MO Center= 1.9D-16, 4.3D-33, -8.8D-18, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449884 1 N px 17 0.449884 2 N px - 7 0.254641 1 N px 21 0.254641 2 N px - 13 -0.035337 1 N d 1 27 0.035337 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.266481D-01 Symmetry=b2u - MO Center= 1.7D-32, 6.9D-16, -2.1D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449884 1 N py 18 0.449884 2 N py - 8 0.254641 1 N py 22 0.254641 2 N py - 11 0.035337 1 N d -1 25 -0.035337 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-4.203975D-01 Symmetry=ag - MO Center= -1.1D-32, -3.4D-32, 1.2D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462852 1 N pz 19 -0.462852 2 N pz - 6 -0.304579 1 N s 20 -0.304579 2 N s - 9 0.211108 1 N pz 23 -0.211108 2 N pz - 2 -0.102762 1 N s 16 -0.102762 2 N s - 1 0.058171 1 N s 15 0.058171 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.145607D-02 Symmetry=b3g - MO Center= -4.4D-32, -2.8D-30, -1.2D-16, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509269 1 N py 18 -0.509269 2 N py - 8 0.488158 1 N py 22 -0.488158 2 N py - - Vector 9 Occ=0.000000D+00 E=-7.145607D-02 Symmetry=b2g - MO Center= 5.4D-31, 8.9D-33, -6.2D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509269 1 N px 17 -0.509269 2 N px - 7 0.488158 1 N px 21 -0.488158 2 N px - - Vector 10 Occ=0.000000D+00 E= 3.383179D-01 Symmetry=b1u - MO Center= -1.0D-17, 1.6D-16, 3.9D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.475203 1 N s 20 -2.475203 2 N s - 9 1.888759 1 N pz 23 1.888759 2 N pz - 5 0.316920 1 N pz 19 0.316920 2 N pz - 2 0.245942 1 N s 16 -0.245942 2 N s - 1 -0.109045 1 N s 15 0.109045 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269569D-01 Symmetry=b2u - MO Center= 6.2D-34, 6.9D-18, -5.1D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662491 1 N py 18 0.662491 2 N py - 8 -0.632862 1 N py 22 -0.632862 2 N py - 11 0.073064 1 N d -1 25 -0.073064 2 N d -1 - - Vector 12 Occ=0.000000D+00 E= 6.269569D-01 Symmetry=b3u - MO Center= -1.3D-18, 5.0D-33, 9.7D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662491 1 N px 17 0.662491 2 N px - 7 -0.632862 1 N px 21 -0.632862 2 N px - 13 -0.073064 1 N d 1 27 0.073064 2 N d 1 - - Vector 13 Occ=0.000000D+00 E= 6.331126D-01 Symmetry=ag - MO Center= 5.2D-18, 2.9D-18, 2.0D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896275 1 N pz 23 -0.896275 2 N pz - 5 -0.530703 1 N pz 19 0.530703 2 N pz - 6 -0.157372 1 N s 20 -0.157372 2 N s - 2 -0.102934 1 N s 16 -0.102934 2 N s - 12 -0.088516 1 N d 0 26 -0.088516 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.859005D-01 Symmetry=b1u - MO Center= 1.6D-16, 1.2D-16, -9.5D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.212753 1 N pz 23 1.212753 2 N pz - 6 0.955245 1 N s 20 -0.955245 2 N s - 5 -0.761984 1 N pz 19 -0.761984 2 N pz - 12 0.151966 1 N d 0 26 -0.151966 2 N d 0 - 2 0.111533 1 N s 16 -0.111533 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207444D-01 Symmetry=ag - MO Center= 9.9D-31, 4.3D-30, -1.3D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039794 1 N s 16 1.039794 2 N s - 6 -0.888399 1 N s 20 -0.888399 2 N s - 5 -0.147111 1 N pz 19 0.147111 2 N pz - 12 0.088585 1 N d 0 26 0.088585 2 N d 0 - 1 -0.052992 1 N s 15 -0.052992 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371454D-01 Symmetry=b2g - MO Center= -2.8D-16, 7.5D-33, -1.4D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.140004 1 N px 21 -1.140004 2 N px - 3 -0.675377 1 N px 17 0.675377 2 N px - - Vector 17 Occ=0.000000D+00 E= 7.371454D-01 Symmetry=b3g - MO Center= 2.3D-33, -3.3D-16, -1.5D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.140004 1 N py 22 -1.140004 2 N py - 4 -0.675377 1 N py 18 0.675377 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.208381D+00 Symmetry=b1u - MO Center= 1.8D-19, 6.8D-21, -7.3D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.933089 1 N s 20 -4.933089 2 N s - 9 2.388770 1 N pz 23 2.388770 2 N pz - 2 -1.336733 1 N s 16 1.336733 2 N s - 5 -0.100495 1 N pz 19 -0.100495 2 N pz - 12 0.092756 1 N d 0 26 -0.092756 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465418D+00 Symmetry=b3u - MO Center= -1.9D-17, 1.6D-35, 8.6D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605113 1 N d 1 27 -0.605113 2 N d 1 - 3 0.198790 1 N px 17 0.198790 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.465418D+00 Symmetry=b2u - MO Center= 4.6D-34, -4.8D-17, 2.5D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605113 1 N d -1 25 -0.605113 2 N d -1 - 4 -0.198790 1 N py 18 -0.198790 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.491874D+00 Symmetry=b1g - MO Center= 9.3D-33, 2.4D-33, 7.4D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668667 1 N d -2 24 0.668667 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491876D+00 Symmetry=ag - MO Center= 4.2D-33, 3.4D-33, 8.7D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668667 1 N d 2 28 0.668667 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875516D+00 Symmetry=au - MO Center= 2.7D-18, 1.1D-17, -7.6D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753042 1 N d -2 24 -0.753042 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875518D+00 Symmetry=b1u - MO Center= -7.8D-18, 2.5D-18, -8.6D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753042 1 N d 2 28 -0.753042 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315462D+00 Symmetry=ag - MO Center= 1.5D-30, 4.4D-31, -1.2D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746287 1 N d 0 26 0.746287 2 N d 0 - 2 -0.604249 1 N s 16 -0.604249 2 N s - 9 0.455754 1 N pz 23 -0.455754 2 N pz - 5 -0.385450 1 N pz 19 0.385450 2 N pz - 6 0.259171 1 N s 20 0.259171 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476313D+00 Symmetry=b2g - MO Center= 1.3D-16, -1.1D-17, 1.0D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.994996 1 N d 1 27 0.994996 2 N d 1 - 7 -0.413496 1 N px 21 0.413496 2 N px - 3 -0.101523 1 N px 17 0.101523 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.476313D+00 Symmetry=b3g - MO Center= -2.7D-18, 4.2D-17, -4.7D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.994996 1 N d -1 25 0.994996 2 N d -1 - 8 0.413496 1 N py 22 -0.413496 2 N py - 4 0.101523 1 N py 18 -0.101523 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.683195D+00 Symmetry=b1u - MO Center= 4.6D-33, 3.3D-33, 7.9D-15, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.215883 1 N s 20 -3.215883 2 N s - 9 1.793967 1 N pz 23 1.793967 2 N pz - 12 1.196826 1 N d 0 26 -1.196826 2 N d 0 - 5 0.728247 1 N pz 19 0.728247 2 N pz - 2 0.073667 1 N s 16 -0.073667 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.365773098309 0.000000000000 0.000000000000 - 0.000000000000 37.365773098309 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.670343 -3.835171 -3.835171 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.670343 -3.835171 -3.835171 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -8.701181 -13.689986 -13.689986 18.678791 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15507546 1.890 - 2 0.00000000 0.00000000 1.15507546 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.467 angstrom**2 - molecular volume = 39.984 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b3g -0.420 -0.071 9.495 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.3 - 3 5 0 0.19E-02 0.12E-03 0.3 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484407484187 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3g 0.282040786 a.u. 7.6747 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 - Transition Moments YY 0.00000 YZ -1.16776 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001629 - Magnetic Dipole 0.0000069124 - Total Oscillator Strength 0.0000070753 - - Occ. 3 ag --- Virt. 8 b3g 0.05812 X - Occ. 7 ag --- Virt. 8 b3g 0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484407484187 - Excitation energy = 0.282040785812 - Excited state energy = -109.202366698375 - - stored tddft:energy -109.20236669837457 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_n2_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15507546 1.890 - 2 0.00000000 0.00000000 1.15507546 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.467 angstrom**2 - molecular volume = 39.984 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 101.2s wall: 101.2s - - nroot: 1 -TDDFT Energy Check( 1) = 0.28204078582760 - - -Iterative solution of linear equations - No. of variables 147 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 101.9 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 1.88D-02 102.0 - 2 2 3.15D-03 102.2 - 3 3 7.92D-04 102.3 - 4 4 3.68D-05 102.5 - 5 5 4.09D-07 102.7 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 -0.000000 - 1 0 1 0 -0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -7.591688 - 2 1 1 0 -0.000000 - 2 1 0 1 -0.000000 - 2 0 2 0 -8.477592 - 2 0 1 1 0.000000 - 2 0 0 2 -7.535651 - - - No. of electrons (tr(P*S)): 0.1400000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #* - (1) GS equilibrium total free energy = -109.4911932006 - (2) GS polarization free energy = -0.0004043377 ( -0.0110 eV) - (3) GSRF ES total free energy = -109.2091524147 - (4) GSRF ES polarization free energy = 0.0007308224 ( 0.0199 eV) - (5) GSRF excitation energy (3) - (1) = 0.2820407858 ( 7.6747 eV) - (6) VEM ES total free energy = -109.1996113332 - (7) VEM ES polarization free energy = 0.0001404594 ( 0.0038 eV) - (8) fast polarization component of (7) = -0.0002155108 ( -0.0059 eV) - (9) 1/2 * delV * delQdyn term = -0.0005903630 ( -0.0161 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.2915818674 ( 7.9344 eV) - - Number of VEM iterations has reached maximum of 9 - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N 0.000000 0.000000 -1.155075 0.000000 0.000000 -0.000330 - 2 N 0.000000 0.000000 1.155075 -0.000000 -0.000000 0.000330 - - TDDFT Gradient time cpu: 2.3s wall: 2.3s - no constraints, skipping 0. - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 15 -109.20236670 -6.0D-09 0.00033 0.00033 0.00000 0.00001 103.5 - 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 1.22248 0.00033 - - Restricting overall step due to uphill motion. alpha= 0.90 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15491336 1.890 - 2 0.00000000 0.00000000 1.15491336 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.465 angstrom**2 - molecular volume = 39.983 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.760 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b3u - 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 b2u 12 b3u 13 ag 14 b1u 15 ag - 16 b2g 17 b3g - - Time after variat. SCF: 103.6 - Time prior to 1st pass: 103.6 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4844840468 -1.31D+02 1.05D-05 9.43D-08 103.8 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4844840611 -1.42D-08 3.22D-06 9.78D-09 104.0 - - - Total DFT energy = -109.484484061055 - One electron energy = -189.782567149368 - Coulomb energy = 72.662764673427 - Exchange-Corr. energy = -13.560210150448 - Nuclear repulsion energy = 21.213712440890 - - COSMO energy = -0.018183875555 - - Numeric. integr. density = 14.000000733508 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490865029194 - total free energy in solvent = -109.491269550166 - polarization energy contribution = -0.000404520972 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484484061055 - G(SMD-CDS) energy contribution = 0.006785489111 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446600D+01 Symmetry=ag - MO Center= -1.7D-36, -1.2D-36, 3.6D-17, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446554D+01 Symmetry=b1u - MO Center= -9.5D-21, -5.9D-22, 8.3D-17, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053701D+00 Symmetry=ag - MO Center= 5.5D-18, 1.7D-18, -2.5D-16, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341609 1 N s 16 0.341609 2 N s - 6 0.215740 1 N s 20 0.215740 2 N s - 5 0.205459 1 N pz 19 -0.205459 2 N pz - 1 -0.153476 1 N s 15 -0.153476 2 N s - 9 0.037594 1 N pz 23 -0.037594 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.817839D-01 Symmetry=b1u - MO Center= 3.4D-33, -7.4D-34, -4.8D-18, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471909 1 N s 20 -0.471909 2 N s - 2 0.352590 1 N s 16 -0.352590 2 N s - 5 -0.180773 1 N pz 19 -0.180773 2 N pz - 1 -0.152916 1 N s 15 0.152916 2 N s - 9 -0.065809 1 N pz 23 -0.065809 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266779D-01 Symmetry=b2u - MO Center= 3.9D-34, -1.8D-18, -8.7D-18, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449885 1 N py 18 0.449885 2 N py - 8 0.254617 1 N py 22 0.254617 2 N py - 11 0.035342 1 N d -1 25 -0.035342 2 N d -1 - - Vector 6 Occ=2.000000D+00 E=-4.266779D-01 Symmetry=b3u - MO Center= -5.8D-18, 1.2D-35, 4.0D-19, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449885 1 N px 17 0.449885 2 N px - 7 0.254617 1 N px 21 0.254617 2 N px - 13 -0.035342 1 N d 1 27 0.035342 2 N d 1 - - Vector 7 Occ=2.000000D+00 E=-4.203929D-01 Symmetry=ag - MO Center= 5.3D-33, 2.4D-33, 1.7D-17, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462846 1 N pz 19 -0.462846 2 N pz - 6 -0.304618 1 N s 20 -0.304618 2 N s - 9 0.211093 1 N pz 23 -0.211093 2 N pz - 2 -0.102757 1 N s 16 -0.102757 2 N s - 1 0.058171 1 N s 15 0.058171 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.137880D-02 Symmetry=b2g - MO Center= 6.1D-21, -7.3D-34, -6.8D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509260 1 N px 17 -0.509260 2 N px - 7 0.488252 1 N px 21 -0.488252 2 N px - - Vector 9 Occ=0.000000D+00 E=-7.137880D-02 Symmetry=b3g - MO Center= -1.5D-33, 1.2D-22, 1.2D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509260 1 N py 18 -0.509260 2 N py - 8 0.488252 1 N py 22 -0.488252 2 N py - - Vector 10 Occ=0.000000D+00 E= 3.384663D-01 Symmetry=b1u - MO Center= -2.6D-33, -5.4D-33, -1.8D-16, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.477180 1 N s 20 -2.477180 2 N s - 9 1.889885 1 N pz 23 1.889885 2 N pz - 5 0.316626 1 N pz 19 0.316626 2 N pz - 2 0.245940 1 N s 16 -0.245940 2 N s - 1 -0.109050 1 N s 15 0.109050 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269479D-01 Symmetry=b2u - MO Center= 2.1D-34, 2.8D-20, 1.1D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662456 1 N py 18 0.662456 2 N py - 8 -0.632853 1 N py 22 -0.632853 2 N py - 11 0.073086 1 N d -1 25 -0.073086 2 N d -1 - - Vector 12 Occ=0.000000D+00 E= 6.269479D-01 Symmetry=b3u - MO Center= 1.1D-20, 1.6D-34, -5.4D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662456 1 N px 17 0.662456 2 N px - 7 -0.632853 1 N px 21 -0.632853 2 N px - 13 -0.073086 1 N d 1 27 0.073086 2 N d 1 - - Vector 13 Occ=0.000000D+00 E= 6.330705D-01 Symmetry=ag - MO Center= 4.7D-20, -2.1D-20, -2.0D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896358 1 N pz 23 -0.896358 2 N pz - 5 -0.530613 1 N pz 19 0.530613 2 N pz - 6 -0.157189 1 N s 20 -0.157189 2 N s - 2 -0.103177 1 N s 16 -0.103177 2 N s - 12 -0.088492 1 N d 0 26 -0.088492 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.860408D-01 Symmetry=b1u - MO Center= 3.3D-17, -2.5D-16, 2.3D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.211912 1 N pz 23 1.211912 2 N pz - 6 0.954249 1 N s 20 -0.954249 2 N s - 5 -0.762095 1 N pz 19 -0.762095 2 N pz - 12 0.152027 1 N d 0 26 -0.152027 2 N d 0 - 2 0.111532 1 N s 16 -0.111532 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207539D-01 Symmetry=ag - MO Center= -8.4D-21, 7.8D-21, -2.4D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039768 1 N s 16 1.039768 2 N s - 6 -0.888409 1 N s 20 -0.888409 2 N s - 5 -0.147280 1 N pz 19 0.147280 2 N pz - 12 0.088543 1 N d 0 26 0.088543 2 N d 0 - 1 -0.052994 1 N s 15 -0.052994 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371727D-01 Symmetry=b2g - MO Center= -1.1D-16, 1.5D-33, -7.8D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.140102 1 N px 21 -1.140102 2 N px - 3 -0.675393 1 N px 17 0.675393 2 N px - - Vector 17 Occ=0.000000D+00 E= 7.371727D-01 Symmetry=b3g - MO Center= -2.8D-33, 2.1D-16, -2.4D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.140102 1 N py 22 -1.140102 2 N py - 4 -0.675393 1 N py 18 0.675393 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.208476D+00 Symmetry=b1u - MO Center= -4.4D-32, -2.0D-32, -5.7D-16, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.934932 1 N s 20 -4.934932 2 N s - 9 2.389493 1 N pz 23 2.389493 2 N pz - 2 -1.336769 1 N s 16 1.336769 2 N s - 5 -0.100531 1 N pz 19 -0.100531 2 N pz - 12 0.092860 1 N d 0 26 -0.092860 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465528D+00 Symmetry=b2u - MO Center= 1.2D-34, 1.0D-19, 1.0D-16, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605097 1 N d -1 25 -0.605097 2 N d -1 - 4 -0.198887 1 N py 18 -0.198887 2 N py - - Vector 20 Occ=0.000000D+00 E= 1.465528D+00 Symmetry=b3u - MO Center= 2.6D-19, -6.1D-35, -7.7D-18, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605097 1 N d 1 27 -0.605097 2 N d 1 - 3 0.198887 1 N px 17 0.198887 2 N px - - Vector 21 Occ=0.000000D+00 E= 1.491827D+00 Symmetry=b1g - MO Center= 1.4D-32, -4.7D-32, 3.0D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668646 1 N d -2 24 0.668646 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491829D+00 Symmetry=ag - MO Center= 3.4D-33, -1.3D-32, 4.6D-16, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668646 1 N d 2 28 0.668646 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875616D+00 Symmetry=au - MO Center= -1.3D-16, 6.4D-17, -2.9D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753072 1 N d -2 24 -0.753072 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875618D+00 Symmetry=b1u - MO Center= 6.3D-18, 1.4D-17, -4.0D-16, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753072 1 N d 2 28 -0.753072 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315748D+00 Symmetry=ag - MO Center= 6.1D-31, 5.9D-31, -5.3D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746405 1 N d 0 26 0.746405 2 N d 0 - 2 -0.604398 1 N s 16 -0.604398 2 N s - 9 0.455885 1 N pz 23 -0.455885 2 N pz - 5 -0.385434 1 N pz 19 0.385434 2 N pz - 6 0.259232 1 N s 20 0.259232 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476502D+00 Symmetry=b2g - MO Center= 6.9D-17, -6.4D-17, 8.6D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.995141 1 N d 1 27 0.995141 2 N d 1 - 7 -0.413589 1 N px 21 0.413589 2 N px - 3 -0.101678 1 N px 17 0.101678 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.476502D+00 Symmetry=b3g - MO Center= 1.3D-16, 3.1D-17, -4.8D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.995141 1 N d -1 25 0.995141 2 N d -1 - 8 0.413589 1 N py 22 -0.413589 2 N py - 4 0.101678 1 N py 18 -0.101678 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.683322D+00 Symmetry=b1u - MO Center= 2.1D-33, -5.5D-33, 5.3D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.216482 1 N s 20 -3.216482 2 N s - 9 1.794082 1 N pz 23 1.794082 2 N pz - 12 1.196873 1 N d 0 26 -1.196873 2 N d 0 - 5 0.728659 1 N pz 19 0.728659 2 N pz - 2 0.074186 1 N s 16 -0.074186 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.355286284422 0.000000000000 0.000000000000 - 0.000000000000 37.355286284422 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -7.670089 -3.835044 -3.835044 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.670089 -3.835044 -3.835044 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.701296 -13.687422 -13.687422 18.673548 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15491336 1.890 - 2 0.00000000 0.00000000 1.15491336 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.465 angstrom**2 - molecular volume = 39.983 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.760 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b2g -0.420 -0.071 9.497 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484484061055 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2g 0.282118051 a.u. 7.6768 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y -0.00000 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ -1.16784 - Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001631 - Magnetic Dipole 0.0000069137 - Total Oscillator Strength 0.0000070768 - - Occ. 3 ag --- Virt. 8 b2g 0.05812 X - Occ. 7 ag --- Virt. 8 b2g 0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484484061055 - Excitation energy = 0.282118051322 - Excited state energy = -109.202366009733 - - stored tddft:energy -109.20236600973325 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - Line search: - step= 0.90 grad=-1.2D-07 hess= 9.8D-07 energy= -109.202366 mode=bracket - new step= 0.06 predicted energy= -109.202367 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - -------- - Step 16 - -------- - - - 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 -0.61123389 - 2 N 7.0000 0.00000000 0.00000000 0.61123389 - - Atomic Mass - ----------- - - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 21.2109356269 - - 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 1.22247 - - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15506456 1.890 - 2 0.00000000 0.00000000 1.15506456 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.467 angstrom**2 - molecular volume = 39.984 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - 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 b2u - 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 b2u 12 b3u 13 ag 14 b1u 15 ag - 16 b2g 17 b3g - - Time after variat. SCF: 105.4 - Time prior to 1st pass: 105.4 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4844126252 -1.31D+02 9.50D-06 7.63D-08 105.6 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4844126370 -1.18D-08 2.75D-06 6.53D-09 105.8 - - - Total DFT energy = -109.484412637038 - One electron energy = -189.776632653630 - Coulomb energy = 72.659452317380 - Exchange-Corr. energy = -13.559987161745 - Nuclear repulsion energy = 21.210935626873 - - COSMO energy = -0.018180765915 - - Numeric. integr. density = 14.000000734483 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490793950489 - total free energy in solvent = -109.491198338123 - polarization energy contribution = -0.000404387635 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484412637038 - G(SMD-CDS) energy contribution = 0.006785701086 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446607D+01 Symmetry=ag - MO Center= 2.7D-37, -1.0D-36, -1.9D-17, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446561D+01 Symmetry=b1u - MO Center= -1.7D-38, -1.3D-38, 1.4D-17, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053635D+00 Symmetry=ag - MO Center= 7.2D-36, -1.5D-34, -7.0D-17, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341614 1 N s 16 0.341614 2 N s - 6 0.215776 1 N s 20 0.215776 2 N s - 5 0.205429 1 N pz 19 -0.205429 2 N pz - 1 -0.153470 1 N s 15 -0.153470 2 N s - 9 0.037600 1 N pz 23 -0.037600 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.818377D-01 Symmetry=b1u - MO Center= 5.0D-18, -2.9D-16, 2.7D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471907 1 N s 20 -0.471907 2 N s - 2 0.352615 1 N s 16 -0.352615 2 N s - 5 -0.180734 1 N pz 19 -0.180734 2 N pz - 1 -0.152922 1 N s 15 0.152922 2 N s - 9 -0.065782 1 N pz 23 -0.065782 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266544D-01 Symmetry=b3u - MO Center= 2.8D-29, 8.8D-33, 1.1D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449885 1 N px 17 0.449885 2 N px - 7 0.254638 1 N px 21 0.254638 2 N px - 13 -0.035338 1 N d 1 27 0.035338 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.266544D-01 Symmetry=b2u - MO Center= -4.2D-32, -1.3D-28, -8.6D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449885 1 N py 18 0.449885 2 N py - 8 0.254638 1 N py 22 0.254638 2 N py - 11 0.035338 1 N d -1 25 -0.035338 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-4.204013D-01 Symmetry=ag - MO Center= 8.8D-18, 9.8D-18, -2.7D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462852 1 N pz 19 -0.462852 2 N pz - 6 -0.304581 1 N s 20 -0.304581 2 N s - 9 0.211105 1 N pz 23 -0.211105 2 N pz - 2 -0.102762 1 N s 16 -0.102762 2 N s - 1 0.058171 1 N s 15 0.058171 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.145494D-02 Symmetry=b3g - MO Center= 7.3D-34, 2.8D-16, 9.3D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509270 1 N py 18 -0.509270 2 N py - 8 0.488161 1 N py 22 -0.488161 2 N py - - Vector 9 Occ=0.000000D+00 E=-7.145494D-02 Symmetry=b2g - MO Center= -7.3D-18, -2.0D-34, -6.9D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509270 1 N px 17 -0.509270 2 N px - 7 0.488161 1 N px 21 -0.488161 2 N px - - Vector 10 Occ=0.000000D+00 E= 3.383250D-01 Symmetry=b1u - MO Center= -1.9D-32, -4.7D-32, -5.4D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.475323 1 N s 20 -2.475323 2 N s - 9 1.888824 1 N pz 23 1.888824 2 N pz - 5 0.316905 1 N pz 19 0.316905 2 N pz - 2 0.245944 1 N s 16 -0.245944 2 N s - 1 -0.109045 1 N s 15 0.109045 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269533D-01 Symmetry=b2u - MO Center= -1.1D-35, -9.2D-18, -1.5D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662488 1 N py 18 0.662488 2 N py - 8 -0.632861 1 N py 22 -0.632861 2 N py - 11 0.073066 1 N d -1 25 -0.073066 2 N d -1 - - Vector 12 Occ=0.000000D+00 E= 6.269533D-01 Symmetry=b3u - MO Center= -4.7D-18, -2.4D-34, -6.2D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662488 1 N px 17 0.662488 2 N px - 7 -0.632861 1 N px 21 -0.632861 2 N px - 13 -0.073066 1 N d 1 27 0.073066 2 N d 1 - - Vector 13 Occ=0.000000D+00 E= 6.331073D-01 Symmetry=ag - MO Center= -1.6D-19, 2.3D-18, -1.3D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896280 1 N pz 23 -0.896280 2 N pz - 5 -0.530695 1 N pz 19 0.530695 2 N pz - 6 -0.157356 1 N s 20 -0.157356 2 N s - 2 -0.102954 1 N s 16 -0.102954 2 N s - 12 -0.088514 1 N d 0 26 -0.088514 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.859059D-01 Symmetry=b1u - MO Center= -2.5D-16, -1.6D-16, 1.5D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.212710 1 N pz 23 1.212710 2 N pz - 6 0.955196 1 N s 20 -0.955196 2 N s - 5 -0.761990 1 N pz 19 -0.761990 2 N pz - 12 0.151969 1 N d 0 26 -0.151969 2 N d 0 - 2 0.111533 1 N s 16 -0.111533 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207423D-01 Symmetry=ag - MO Center= -2.1D-18, 1.1D-17, -1.0D-14, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039792 1 N s 16 1.039792 2 N s - 6 -0.888400 1 N s 20 -0.888400 2 N s - 5 -0.147125 1 N pz 19 0.147125 2 N pz - 12 0.088582 1 N d 0 26 0.088582 2 N d 0 - 1 -0.052992 1 N s 15 -0.052992 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371443D-01 Symmetry=b2g - MO Center= 3.1D-16, 1.0D-32, 1.1D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.140012 1 N px 21 -1.140012 2 N px - 3 -0.675377 1 N px 17 0.675377 2 N px - - Vector 17 Occ=0.000000D+00 E= 7.371443D-01 Symmetry=b3g - MO Center= 8.2D-33, 1.9D-16, 1.4D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.140012 1 N py 22 -1.140012 2 N py - 4 -0.675377 1 N py 18 0.675377 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.208385D+00 Symmetry=b1u - MO Center= 8.4D-32, 1.8D-31, -8.0D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.933214 1 N s 20 -4.933214 2 N s - 9 2.388819 1 N pz 23 2.388819 2 N pz - 2 -1.336735 1 N s 16 1.336735 2 N s - 5 -0.100497 1 N pz 19 -0.100497 2 N pz - 12 0.092762 1 N d 0 26 -0.092762 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465421D+00 Symmetry=b3u - MO Center= -1.8D-18, 1.0D-34, -2.0D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605112 1 N d 1 27 -0.605112 2 N d 1 - 3 0.198797 1 N px 17 0.198797 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.465421D+00 Symmetry=b2u - MO Center= -1.6D-34, -1.4D-17, -1.7D-17, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605112 1 N d -1 25 -0.605112 2 N d -1 - 4 -0.198797 1 N py 18 -0.198797 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.491867D+00 Symmetry=b1g - MO Center= -3.6D-33, -2.2D-33, 1.9D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668666 1 N d -2 24 0.668666 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491869D+00 Symmetry=ag - MO Center= 1.1D-33, -7.9D-33, 3.1D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668666 1 N d 2 28 0.668666 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875519D+00 Symmetry=au - MO Center= -4.5D-17, 5.7D-17, -1.9D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753044 1 N d -2 24 -0.753044 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875521D+00 Symmetry=b1u - MO Center= -3.4D-18, -1.5D-17, -3.2D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753044 1 N d 2 28 -0.753044 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315477D+00 Symmetry=ag - MO Center= 4.0D-31, 3.5D-31, -8.5D-14, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746295 1 N d 0 26 0.746295 2 N d 0 - 2 -0.604259 1 N s 16 -0.604259 2 N s - 9 0.455763 1 N pz 23 -0.455763 2 N pz - 5 -0.385449 1 N pz 19 0.385449 2 N pz - 6 0.259175 1 N s 20 0.259175 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476322D+00 Symmetry=b2g - MO Center= -5.8D-17, -5.7D-17, -3.7D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.995006 1 N d 1 27 0.995006 2 N d 1 - 7 -0.413503 1 N px 21 0.413503 2 N px - 3 -0.101533 1 N px 17 0.101533 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.476322D+00 Symmetry=b3g - MO Center= 4.5D-17, 5.8D-19, -7.5D-18, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.995006 1 N d -1 25 0.995006 2 N d -1 - 8 0.413503 1 N py 22 -0.413503 2 N py - 4 0.101533 1 N py 18 -0.101533 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.683199D+00 Symmetry=b1u - MO Center= -7.4D-33, -4.8D-33, 8.5D-14, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.215927 1 N s 20 -3.215927 2 N s - 9 1.793977 1 N pz 23 1.793977 2 N pz - 12 1.196829 1 N d 0 26 -1.196829 2 N d 0 - 5 0.728274 1 N pz 19 0.728274 2 N pz - 2 0.073701 1 N s 16 -0.073701 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.365067604226 0.000000000000 0.000000000000 - 0.000000000000 37.365067604226 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.670304 -3.835152 -3.835152 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -7.670304 -3.835152 -3.835152 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -8.701156 -13.689797 -13.689797 18.678438 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15506456 1.890 - 2 0.00000000 0.00000000 1.15506456 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.467 angstrom**2 - molecular volume = 39.984 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b3g -0.420 -0.071 9.495 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.3 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484412637038 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3g 0.282046026 a.u. 7.6749 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ 1.16777 ZZ -0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001629 - Magnetic Dipole 0.0000069125 - Total Oscillator Strength 0.0000070754 - - Occ. 3 ag --- Virt. 8 b3g -0.05812 X - Occ. 7 ag --- Virt. 8 b3g -0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484412637038 - Excitation energy = 0.282046025770 - Excited state energy = -109.202366611267 - - stored tddft:energy -109.20236661126733 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_n2_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15506456 1.890 - 2 0.00000000 0.00000000 1.15506456 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.467 angstrom**2 - molecular volume = 39.984 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.762 - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 107.1s wall: 107.1s - - nroot: 1 -TDDFT Energy Check( 1) = 0.28204602578550 - - -Iterative solution of linear equations - No. of variables 147 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 107.8 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 1.88D-02 108.0 - 2 2 3.15D-03 108.1 - 3 3 7.92D-04 108.3 - 4 4 3.68D-05 108.5 - 5 5 4.09D-07 108.6 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 -0.000000 - 1 0 1 0 -0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -7.591647 - 2 1 1 0 -0.000000 - 2 1 0 1 -0.000000 - 2 0 2 0 -8.477551 - 2 0 1 1 -0.000000 - 2 0 0 2 -7.535641 - - - No. of electrons (tr(P*S)): 0.1400000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #* - (1) GS equilibrium total free energy = -109.4911983381 - (2) GS polarization free energy = -0.0004043876 ( -0.0110 eV) - (3) GSRF ES total free energy = -109.2091523124 - (4) GSRF ES polarization free energy = 0.0007308702 ( 0.0199 eV) - (5) GSRF excitation energy (3) - (1) = 0.2820460258 ( 7.6749 eV) - (6) VEM ES total free energy = -109.1996164504 - (7) VEM ES polarization free energy = 0.0001404869 ( 0.0038 eV) - (8) fast polarization component of (7) = -0.0002155067 ( -0.0059 eV) - (9) 1/2 * delV * delQdyn term = -0.0005903833 ( -0.0161 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.2915818877 ( 7.9344 eV) - - Number of VEM iterations has reached maximum of 9 - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N 0.000000 0.000000 -1.155065 0.000000 -0.000000 -0.000310 - 2 N 0.000000 0.000000 1.155065 -0.000000 0.000000 0.000310 - - TDDFT Gradient time cpu: 2.3s wall: 2.3s - no constraints, skipping 0. - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 16 -109.20236661 8.7D-08 0.00031 0.00031 0.00001 0.00001 109.4 - 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 1.22247 0.00031 - - Restricting overall step due to uphill motion. alpha= 0.90 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15491229 1.890 - 2 0.00000000 0.00000000 1.15491229 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.465 angstrom**2 - molecular volume = 39.983 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.760 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b3u - 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 b2u 12 b3u 13 ag 14 b1u 15 ag - 16 b2g 17 b3g - - Time after variat. SCF: 109.5 - Time prior to 1st pass: 109.5 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4844845546 -1.31D+02 9.63D-06 7.85D-08 109.8 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4844845667 -1.21D-08 2.81D-06 6.95D-09 109.9 - - - Total DFT energy = -109.484484566704 - One electron energy = -189.782563618074 - Coulomb energy = 72.662736824811 - Exchange-Corr. energy = -13.560205592682 - Nuclear repulsion energy = 21.213732097968 - - COSMO energy = -0.018184278726 - - Numeric. integr. density = 14.000000733503 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490865520380 - total free energy in solvent = -109.491270054315 - polarization energy contribution = -0.000404533935 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484484566704 - G(SMD-CDS) energy contribution = 0.006785487611 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446600D+01 Symmetry=ag - MO Center= 2.7D-21, -3.0D-21, 1.8D-13, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446554D+01 Symmetry=b1u - MO Center= -3.5D-34, 2.1D-34, -1.8D-13, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053703D+00 Symmetry=ag - MO Center= -4.1D-16, 3.0D-16, -1.3D-14, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341609 1 N s 16 0.341609 2 N s - 6 0.215740 1 N s 20 0.215740 2 N s - 5 0.205459 1 N pz 19 -0.205459 2 N pz - 1 -0.153476 1 N s 15 -0.153476 2 N s - 9 0.037594 1 N pz 23 -0.037594 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.817841D-01 Symmetry=b1u - MO Center= 3.2D-16, 2.4D-16, 7.1D-14, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471909 1 N s 20 -0.471909 2 N s - 2 0.352590 1 N s 16 -0.352590 2 N s - 5 -0.180773 1 N pz 19 -0.180773 2 N pz - 1 -0.152916 1 N s 15 0.152916 2 N s - 9 -0.065809 1 N pz 23 -0.065809 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266788D-01 Symmetry=b3u - MO Center= 4.3D-16, 9.4D-33, -3.8D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449886 1 N px 17 0.449886 2 N px - 7 0.254617 1 N px 21 0.254617 2 N px - 13 -0.035342 1 N d 1 27 0.035342 2 N d 1 - - Vector 6 Occ=2.000000D+00 E=-4.266788D-01 Symmetry=b2u - MO Center= -1.4D-32, -3.3D-16, -3.6D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449886 1 N py 18 0.449886 2 N py - 8 0.254617 1 N py 22 0.254617 2 N py - 11 0.035342 1 N d -1 25 -0.035342 2 N d -1 - - Vector 7 Occ=2.000000D+00 E=-4.203936D-01 Symmetry=ag - MO Center= 1.6D-31, -2.6D-31, -6.5D-14, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462846 1 N pz 19 -0.462846 2 N pz - 6 -0.304619 1 N s 20 -0.304619 2 N s - 9 0.211092 1 N pz 23 -0.211092 2 N pz - 2 -0.102757 1 N s 16 -0.102757 2 N s - 1 0.058171 1 N s 15 0.058171 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.137900D-02 Symmetry=b3g - MO Center= -4.4D-33, -2.5D-16, -3.2D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509260 1 N py 18 -0.509260 2 N py - 8 0.488252 1 N py 22 -0.488252 2 N py - - Vector 9 Occ=0.000000D+00 E=-7.137900D-02 Symmetry=b2g - MO Center= -3.2D-16, 8.2D-33, 4.8D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509260 1 N px 17 -0.509260 2 N px - 7 0.488252 1 N px 21 -0.488252 2 N px - - Vector 10 Occ=0.000000D+00 E= 3.384668D-01 Symmetry=b1u - MO Center= 9.1D-19, 2.2D-18, 2.0D-15, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.477191 1 N s 20 -2.477191 2 N s - 9 1.889890 1 N pz 23 1.889890 2 N pz - 5 0.316625 1 N pz 19 0.316625 2 N pz - 2 0.245940 1 N s 16 -0.245940 2 N s - 1 -0.109050 1 N s 15 0.109050 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269473D-01 Symmetry=b2u - MO Center= 1.9D-34, 1.5D-19, -1.3D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662456 1 N py 18 0.662456 2 N py - 8 -0.632853 1 N py 22 -0.632853 2 N py - 11 0.073086 1 N d -1 25 -0.073086 2 N d -1 - - Vector 12 Occ=0.000000D+00 E= 6.269473D-01 Symmetry=b3u - MO Center= 1.2D-19, 1.8D-34, 5.7D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662456 1 N px 17 0.662456 2 N px - 7 -0.632853 1 N px 21 -0.632853 2 N px - 13 -0.073086 1 N d 1 27 0.073086 2 N d 1 - - Vector 13 Occ=0.000000D+00 E= 6.330698D-01 Symmetry=ag - MO Center= -7.6D-18, 1.3D-19, -1.9D-13, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896359 1 N pz 23 -0.896359 2 N pz - 5 -0.530612 1 N pz 19 0.530612 2 N pz - 6 -0.157187 1 N s 20 -0.157187 2 N s - 2 -0.103179 1 N s 16 -0.103179 2 N s - 12 -0.088492 1 N d 0 26 -0.088492 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.860411D-01 Symmetry=b1u - MO Center= -3.4D-29, -1.6D-29, 1.9D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.211909 1 N pz 23 1.211909 2 N pz - 6 0.954245 1 N s 20 -0.954245 2 N s - 5 -0.762096 1 N pz 19 -0.762096 2 N pz - 12 0.152027 1 N d 0 26 -0.152027 2 N d 0 - 2 0.111531 1 N s 16 -0.111531 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207535D-01 Symmetry=ag - MO Center= 5.2D-20, 2.6D-20, 8.9D-16, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039767 1 N s 16 1.039767 2 N s - 6 -0.888410 1 N s 20 -0.888410 2 N s - 5 -0.147281 1 N pz 19 0.147281 2 N pz - 12 0.088543 1 N d 0 26 0.088543 2 N d 0 - 1 -0.052994 1 N s 15 -0.052994 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371724D-01 Symmetry=b2g - MO Center= 4.7D-18, 2.5D-34, -2.3D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.140103 1 N px 21 -1.140103 2 N px - 3 -0.675393 1 N px 17 0.675393 2 N px - - Vector 17 Occ=0.000000D+00 E= 7.371724D-01 Symmetry=b3g - MO Center= 3.8D-34, 1.1D-17, 4.1D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.140103 1 N py 22 -1.140103 2 N py - 4 -0.675393 1 N py 18 0.675393 2 N py - - Vector 18 Occ=0.000000D+00 E= 1.208476D+00 Symmetry=b1u - MO Center= -7.1D-32, -2.6D-32, 1.1D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.934944 1 N s 20 -4.934944 2 N s - 9 2.389498 1 N pz 23 2.389498 2 N pz - 2 -1.336769 1 N s 16 1.336769 2 N s - 5 -0.100531 1 N pz 19 -0.100531 2 N pz - 12 0.092861 1 N d 0 26 -0.092861 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465528D+00 Symmetry=b3u - MO Center= -1.4D-17, 1.4D-34, 5.4D-18, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605097 1 N d 1 27 -0.605097 2 N d 1 - 3 0.198887 1 N px 17 0.198887 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.465528D+00 Symmetry=b2u - MO Center= -3.5D-34, 2.7D-17, 5.4D-18, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605097 1 N d -1 25 -0.605097 2 N d -1 - 4 -0.198887 1 N py 18 -0.198887 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.491826D+00 Symmetry=b1g - MO Center= -2.4D-33, 2.8D-33, 5.4D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668646 1 N d -2 24 0.668646 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491828D+00 Symmetry=ag - MO Center= -1.7D-32, -1.1D-32, 6.0D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668646 1 N d 2 28 0.668646 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875616D+00 Symmetry=au - MO Center= 1.0D-17, -1.2D-17, -5.4D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753072 1 N d -2 24 -0.753072 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875618D+00 Symmetry=b1u - MO Center= -6.7D-19, 3.8D-18, -6.0D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753072 1 N d 2 28 -0.753072 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315749D+00 Symmetry=ag - MO Center= -1.1D-30, -5.2D-31, -1.0D-13, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746405 1 N d 0 26 0.746405 2 N d 0 - 2 -0.604399 1 N s 16 -0.604399 2 N s - 9 0.455886 1 N pz 23 -0.455886 2 N pz - 5 -0.385434 1 N pz 19 0.385434 2 N pz - 6 0.259232 1 N s 20 0.259232 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476503D+00 Symmetry=b2g - MO Center= 2.7D-20, 1.2D-17, -1.8D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.995142 1 N d 1 27 0.995142 2 N d 1 - 7 -0.413589 1 N px 21 0.413589 2 N px - 3 -0.101679 1 N px 17 0.101679 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.476503D+00 Symmetry=b3g - MO Center= -1.0D-17, -2.7D-18, 3.2D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.995142 1 N d -1 25 0.995142 2 N d -1 - 8 0.413589 1 N py 22 -0.413589 2 N py - 4 0.101679 1 N py 18 -0.101679 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.683322D+00 Symmetry=b1u - MO Center= -3.6D-33, 2.1D-32, 1.0D-13, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.216487 1 N s 20 -3.216487 2 N s - 9 1.794083 1 N pz 23 1.794083 2 N pz - 12 1.196873 1 N d 0 26 -1.196873 2 N d 0 - 5 0.728662 1 N pz 19 0.728662 2 N pz - 2 0.074189 1 N s 16 -0.074189 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.355217056110 0.000000000000 0.000000000000 - 0.000000000000 37.355217056110 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -7.670083 -3.835042 -3.835042 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.670083 -3.835042 -3.835042 0.000000 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -8.701292 -13.687403 -13.687403 18.673514 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15491229 1.890 - 2 0.00000000 0.00000000 1.15491229 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.465 angstrom**2 - molecular volume = 39.983 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.760 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b3g -0.420 -0.071 9.497 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484484566704 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b3g 0.282118551 a.u. 7.6768 eV - ---------------------------------------------------------------------------- - Transition Moments X 0.00000 Y 0.00000 Z -0.00000 - Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 - Transition Moments YY -0.00000 YZ 1.16784 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001631 - Magnetic Dipole 0.0000069137 - Total Oscillator Strength 0.0000070768 - - Occ. 3 ag --- Virt. 8 b3g -0.05812 X - Occ. 7 ag --- Virt. 8 b3g -0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484484566704 - Excitation energy = 0.282118550560 - Excited state energy = -109.202366016144 - - stored tddft:energy -109.20236601614374 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - Line search: - step= 0.90 grad=-1.0D-07 hess= 8.5D-07 energy= -109.202366 mode=bracket - new step= 0.06 predicted energy= -109.202367 - no constraints, skipping 0. - no constraints, skipping 0. - no constraints, skipping 0. - - -------- - Step 17 - -------- - - - 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 -0.61122837 - 2 N 7.0000 0.00000000 0.00000000 0.61122837 - - Atomic Mass - ----------- - - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 21.2111271307 - - 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 1.22246 - - - NWChem DFT Module - ----------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - N 6-31G** 6 14 3s2p1d - - - Symmetry analysis of basis - -------------------------- - - ag 7 - au 1 - b1g 1 - b1u 7 - b2g 3 - b2u 3 - b3g 3 - b3u 3 - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - --------------- - -cosmo- solvent - --------------- - Cosmo: York-Karplus, doi: 10.1021/jp992097l - dielectric constant -eps- = 46.83 - screen = (eps-1)/(eps ) = 0.97864 - surface charge correction = lagrangian - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15505413 1.890 - 2 0.00000000 0.00000000 1.15505413 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.467 angstrom**2 - molecular volume = 39.984 angstrom**3 - -lineq- algorithm = 0 - -bem- low level = 3 - -bem- from -octahedral- - gaussian surface charge width = 4.50000 - degree of switching = 1.00000 - switching function tolerance = 0.00010 - atomic radii = - -------------- - 1 7.000 1.890 - 2 7.000 1.890 - ...... end of -cosmo- initialization ...... - - - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.761 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 2 - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: on - Maximum number of iterations: 50 - AO basis - number of functions: 28 - number of shells: 12 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - N 0.65 49 5.0 434 - Grid pruning is: on - Number of quadrature shells: 98 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 b1g 4 b1u 5 b2g - 6 b2u 7 b3g 8 b3u - - Orbital symmetries: - - 1 ag 2 b1u 3 ag 4 b1u 5 b3u - 6 b2u 7 ag 8 b3g 9 b2g 10 b1u - 11 b2u 12 b3u 13 ag 14 b1u 15 ag - 16 b2g 17 b3g - - Time after variat. SCF: 111.3 - Time prior to 1st pass: 111.3 - - #quartets = 3.080D+03 #integrals = 2.185D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./tddftvem_n2_opt.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 1655944 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./tddftvem_n2_opt.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 8830988 - - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.90 25903812 - Stack Space remaining (MW): 26.21 26214140 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - COSMO solvation phase - d= 0,ls=0.0,diis 1 -109.4844175550 -1.31D+02 8.93D-06 6.73D-08 111.6 - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -109.4844175655 -1.04D-08 2.58D-06 5.78D-09 111.7 - - - Total DFT energy = -109.484417565485 - One electron energy = -189.777021599206 - Coulomb energy = 72.659657865546 - Exchange-Corr. energy = -13.559999783814 - Nuclear repulsion energy = 21.211127130677 - - COSMO energy = -0.018181178687 - - Numeric. integr. density = 14.000000734417 - - Total iterative time = 0.4s - - - COSMO-SMD solvation results - --------------------------- - Reference for the SMD model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 - - internal energy in solvent = -109.490798848874 - total free energy in solvent = -109.491203251950 - polarization energy contribution = -0.000404403076 ( -0.25 kcal/mol) - total free energy in solvent including G(SMD-CDS) = -109.484417565485 - G(SMD-CDS) energy contribution = 0.006785686465 ( 4.26 kcal/mol) - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 3.0 3.0 - au 0.0 0.0 - b1g 0.0 0.0 - b1u 2.0 2.0 - b2g 0.0 0.0 - b2u 1.0 1.0 - b3g 0.0 0.0 - b3u 1.0 1.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.446606D+01 Symmetry=ag - MO Center= -1.7D-19, -5.8D-20, 2.0D-11, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703735 1 N s 15 0.703735 2 N s - - Vector 2 Occ=2.000000D+00 E=-1.446561D+01 Symmetry=b1u - MO Center= 6.8D-32, -1.1D-30, -2.0D-11, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.703655 1 N s 15 -0.703655 2 N s - - Vector 3 Occ=2.000000D+00 E=-1.053640D+00 Symmetry=ag - MO Center= -4.0D-18, -2.0D-18, -1.1D-16, r^2= 5.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.341613 1 N s 16 0.341613 2 N s - 6 0.215773 1 N s 20 0.215773 2 N s - 5 0.205431 1 N pz 19 -0.205431 2 N pz - 1 -0.153471 1 N s 15 -0.153471 2 N s - 9 0.037600 1 N pz 23 -0.037600 2 N pz - - Vector 4 Occ=2.000000D+00 E=-5.818345D-01 Symmetry=b1u - MO Center= 2.3D-33, -4.9D-33, -1.0D-15, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.471907 1 N s 20 -0.471907 2 N s - 2 0.352613 1 N s 16 -0.352613 2 N s - 5 -0.180736 1 N pz 19 -0.180736 2 N pz - 1 -0.152922 1 N s 15 0.152922 2 N s - 9 -0.065784 1 N pz 23 -0.065784 2 N pz - - Vector 5 Occ=2.000000D+00 E=-4.266567D-01 Symmetry=b2u - MO Center= 2.7D-34, 2.0D-18, 4.1D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.449886 1 N py 18 0.449886 2 N py - 8 0.254637 1 N py 22 0.254637 2 N py - 11 0.035338 1 N d -1 25 -0.035338 2 N d -1 - - Vector 6 Occ=2.000000D+00 E=-4.266567D-01 Symmetry=b3u - MO Center= 4.2D-18, 1.1D-34, 4.0D-17, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.449886 1 N px 17 0.449886 2 N px - 7 0.254637 1 N px 21 0.254637 2 N px - 13 -0.035338 1 N d 1 27 0.035338 2 N d 1 - - Vector 7 Occ=2.000000D+00 E=-4.204013D-01 Symmetry=ag - MO Center= -2.4D-17, -7.2D-18, 3.4D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.462852 1 N pz 19 -0.462852 2 N pz - 6 -0.304584 1 N s 20 -0.304584 2 N s - 9 0.211104 1 N pz 23 -0.211104 2 N pz - 2 -0.102762 1 N s 16 -0.102762 2 N s - 1 0.058171 1 N s 15 0.058171 2 N s - - Vector 8 Occ=0.000000D+00 E=-7.145031D-02 Symmetry=b2g - MO Center= -7.0D-32, -1.1D-35, 6.0D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.509269 1 N px 17 -0.509269 2 N px - 7 0.488167 1 N px 21 -0.488167 2 N px - - Vector 9 Occ=0.000000D+00 E=-7.145031D-02 Symmetry=b3g - MO Center= 6.1D-34, -7.3D-32, 4.9D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.509269 1 N py 18 -0.509269 2 N py - 8 0.488167 1 N py 22 -0.488167 2 N py - - Vector 10 Occ=0.000000D+00 E= 3.383343D-01 Symmetry=b1u - MO Center= -4.4D-17, 3.1D-17, -6.7D-14, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.475449 1 N s 20 -2.475449 2 N s - 9 1.888895 1 N pz 23 1.888895 2 N pz - 5 0.316887 1 N pz 19 0.316887 2 N pz - 2 0.245944 1 N s 16 -0.245944 2 N s - 1 -0.109045 1 N s 15 0.109045 2 N s - - Vector 11 Occ=0.000000D+00 E= 6.269524D-01 Symmetry=b2u - MO Center= -3.6D-33, 1.8D-18, -1.5D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.662485 1 N py 18 0.662485 2 N py - 8 -0.632861 1 N py 22 -0.632861 2 N py - 11 0.073067 1 N d -1 25 -0.073067 2 N d -1 - - Vector 12 Occ=0.000000D+00 E= 6.269524D-01 Symmetry=b3u - MO Center= 1.9D-18, -1.9D-32, -7.8D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.662485 1 N px 17 0.662485 2 N px - 7 -0.632861 1 N px 21 -0.632861 2 N px - 13 -0.073067 1 N d 1 27 0.073067 2 N d 1 - - Vector 13 Occ=0.000000D+00 E= 6.331044D-01 Symmetry=ag - MO Center= -1.4D-17, -1.0D-17, 8.4D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.896286 1 N pz 23 -0.896286 2 N pz - 5 -0.530689 1 N pz 19 0.530689 2 N pz - 6 -0.157344 1 N s 20 -0.157344 2 N s - 2 -0.102970 1 N s 16 -0.102970 2 N s - 12 -0.088513 1 N d 0 26 -0.088513 2 N d 0 - - Vector 14 Occ=0.000000D+00 E= 6.859146D-01 Symmetry=b1u - MO Center= -1.2D-16, 3.0D-16, 4.2D-13, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.212657 1 N pz 23 1.212657 2 N pz - 6 0.955133 1 N s 20 -0.955133 2 N s - 5 -0.761997 1 N pz 19 -0.761997 2 N pz - 12 0.151973 1 N d 0 26 -0.151973 2 N d 0 - 2 0.111533 1 N s 16 -0.111533 2 N s - - Vector 15 Occ=0.000000D+00 E= 7.207426D-01 Symmetry=ag - MO Center= 6.1D-30, -2.7D-31, -4.5D-13, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.039790 1 N s 16 1.039790 2 N s - 6 -0.888401 1 N s 20 -0.888401 2 N s - 5 -0.147136 1 N pz 19 0.147136 2 N pz - 12 0.088580 1 N d 0 26 0.088580 2 N d 0 - 1 -0.052992 1 N s 15 -0.052992 2 N s - - Vector 16 Occ=0.000000D+00 E= 7.371459D-01 Symmetry=b3g - MO Center= 5.0D-33, -3.9D-16, 2.7D-16, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.140018 1 N py 22 -1.140018 2 N py - 4 -0.675378 1 N py 18 0.675378 2 N py - - Vector 17 Occ=0.000000D+00 E= 7.371459D-01 Symmetry=b2g - MO Center= 1.3D-16, -2.0D-33, -2.7D-17, r^2= 2.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.140018 1 N px 21 -1.140018 2 N px - 3 -0.675378 1 N px 17 0.675378 2 N px - - Vector 18 Occ=0.000000D+00 E= 1.208390D+00 Symmetry=b1u - MO Center= -6.4D-32, -7.6D-32, 1.3D-14, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 4.933332 1 N s 20 -4.933332 2 N s - 9 2.388866 1 N pz 23 2.388866 2 N pz - 2 -1.336737 1 N s 16 1.336737 2 N s - 5 -0.100499 1 N pz 19 -0.100499 2 N pz - 12 0.092768 1 N d 0 26 -0.092768 2 N d 0 - - Vector 19 Occ=0.000000D+00 E= 1.465428D+00 Symmetry=b3u - MO Center= 3.7D-17, 1.6D-34, 6.1D-18, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.605111 1 N d 1 27 -0.605111 2 N d 1 - 3 0.198803 1 N px 17 0.198803 2 N px - - Vector 20 Occ=0.000000D+00 E= 1.465428D+00 Symmetry=b2u - MO Center= 8.6D-34, 1.6D-17, -2.8D-18, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.605111 1 N d -1 25 -0.605111 2 N d -1 - 4 -0.198803 1 N py 18 -0.198803 2 N py - - Vector 21 Occ=0.000000D+00 E= 1.491864D+00 Symmetry=b1g - MO Center= -1.2D-32, -8.3D-33, -6.2D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.668665 1 N d -2 24 0.668665 2 N d -2 - - Vector 22 Occ=0.000000D+00 E= 1.491866D+00 Symmetry=ag - MO Center= 8.6D-34, -3.9D-33, -8.1D-15, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.668665 1 N d 2 28 0.668665 2 N d 2 - - Vector 23 Occ=0.000000D+00 E= 1.875525D+00 Symmetry=au - MO Center= 3.2D-18, 1.5D-18, 6.1D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.753046 1 N d -2 24 -0.753046 2 N d -2 - - Vector 24 Occ=0.000000D+00 E= 1.875527D+00 Symmetry=b1u - MO Center= 2.2D-18, -1.0D-17, 8.1D-15, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.753046 1 N d 2 28 -0.753046 2 N d 2 - - Vector 25 Occ=0.000000D+00 E= 2.315495D+00 Symmetry=ag - MO Center= -1.1D-30, -6.3D-31, -1.1D-13, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.746303 1 N d 0 26 0.746303 2 N d 0 - 2 -0.604269 1 N s 16 -0.604269 2 N s - 9 0.455771 1 N pz 23 -0.455771 2 N pz - 5 -0.385448 1 N pz 19 0.385448 2 N pz - 6 0.259179 1 N s 20 0.259179 2 N s - - Vector 26 Occ=0.000000D+00 E= 2.476334D+00 Symmetry=b2g - MO Center= 2.6D-17, -1.5D-18, -3.6D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.995015 1 N d 1 27 0.995015 2 N d 1 - 7 -0.413509 1 N px 21 0.413509 2 N px - 3 -0.101543 1 N px 17 0.101543 2 N px - - Vector 27 Occ=0.000000D+00 E= 2.476334D+00 Symmetry=b3g - MO Center= -3.2D-18, 6.1D-17, 7.1D-17, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.995015 1 N d -1 25 0.995015 2 N d -1 - 8 0.413509 1 N py 22 -0.413509 2 N py - 4 0.101543 1 N py 18 -0.101543 2 N py - - Vector 28 Occ=0.000000D+00 E= 2.683207D+00 Symmetry=b1u - MO Center= -1.0D-33, 5.7D-33, 1.1D-13, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 3.215966 1 N s 20 -3.215966 2 N s - 9 1.793985 1 N pz 23 1.793985 2 N pz - 12 1.196832 1 N d 0 26 -1.196832 2 N d 0 - 5 0.728301 1 N pz 19 0.728301 2 N pz - 2 0.073735 1 N s 16 -0.073735 2 N s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 37.364392909267 0.000000000000 0.000000000000 - 0.000000000000 37.364392909267 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -7.000000 -7.000000 14.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -7.670286 -3.835143 -3.835143 0.000000 - 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -7.670286 -3.835143 -3.835143 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -8.701161 -13.689631 -13.689631 18.678101 - - - Parallel integral file used 2 records with 0 large values - - NWChem TDDFT Module - ------------------- - - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - General Information - ------------------- - No. of orbitals : 56 - Alpha orbitals : 28 - Beta orbitals : 28 - Alpha frozen cores : 0 - Beta frozen cores : 0 - Alpha frozen virtuals : 0 - Beta frozen virtuals : 0 - Spin multiplicity : 1 - Number of AO functions : 28 - Use of symmetry is : off - Symmetry adaption is : on - Schwarz screening : 0.10D-07 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - - TDDFT Information - ----------------- - Calculation type : TDDFT - Wavefunction type : Restricted singlets - No. of electrons : 14 - Alpha electrons : 7 - Beta electrons : 7 - No. of roots : 1 - Max subspacesize : 4200 - Max iterations : 100 - Target root : 1 - Target symmetry : none - Symmetry restriction : off - Algorithm : Incore multiple tensor contraction - Davidson threshold : 0.10D-03 - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15505413 1.890 - 2 0.00000000 0.00000000 1.15505413 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.467 angstrom**2 - molecular volume = 39.984 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.761 - - - Memory Information - ------------------ - Available GA space size is 104856264 doubles - Available MA space size is 52425468 doubles - Length of a trial vector is 147 - Estimated peak GA usage is 2479302 doubles - Estimated peak MA usage is 800 doubles - - 1 smallest eigenvalue differences (eV) --------------------------------------------------------- - No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) --------------------------------------------------------- - 1 1 7 8 b2g -0.420 -0.071 9.495 --------------------------------------------------------- - - Entering Davidson iterations - Restricted singlet excited states - - Iter NTrls NConv DeltaV DeltaE Time - ---- ------ ------ --------- --------- --------- - 1 1 0 0.17E+00 0.10+100 0.2 - 2 3 0 0.18E-01 0.81E-02 0.2 - 3 5 0 0.19E-02 0.12E-03 0.2 - 4 7 0 0.35E-03 0.15E-05 0.2 - 5 9 1 0.35E-04 0.22E-07 0.2 - ---- ------ ------ --------- --------- --------- - Convergence criterion met - - Ground state ag -109.484417565485 a.u. - - ---------------------------------------------------------------------------- - Root 1 singlet b2g 0.282050998 a.u. 7.6750 eV - ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ -1.16777 - Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.0000000000 - Electric Quadrupole 0.0000001629 - Magnetic Dipole 0.0000069126 - Total Oscillator Strength 0.0000070755 - - Occ. 3 ag --- Virt. 8 b2g 0.05812 X - Occ. 7 ag --- Virt. 8 b2g 0.99934 X - - Target root = 1 - Target symmetry = none - Ground state energy = -109.484417565485 - Excitation energy = 0.282050998268 - Excited state energy = -109.202366567217 - - stored tddft:energy -109.2023665672169 - fn_civecs: ./tddftvem_n2_opt.civecs_singlet - - - - open iostat 0 - - CI vectors are stored in ./tddftvem_n2_opt.civecs_singlet - - - NWChem TDDFT Gradient Module - ---------------------------- - - - ./tddftvem_n2_opt.civecs_singlet - - - - in cosmo_initialize ... - calling solv_data for solv:dmso - - solvent parameters - solvname_short: dmso - solvname_long: dimethylsulfoxide - dielec: 46.8260 - dielecinf: 2.0079 - nonaqueous SMD model solvent descriptors - dielec: 46.8260 - sola: 0.0000 - solb: 0.8800 - solc: 0.0000 - solg: 61.7800 - solh: 0.0000 - soln: 1.4170 - - solvent accessible surface - -------------------------- - - ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 0.00000000 0.00000000 -1.15505413 1.890 - 2 0.00000000 0.00000000 1.15505413 1.890 - number of segments per atom = 128 - number of points per atom = 128 - atom ( nspa, nppa ) - ---------------------- - 1 ( 92, 0 ) 0 - 2 ( 92, 0 ) 0 - number of -cosmo- surface points = 184 - molecular surface = 63.467 angstrom**2 - molecular volume = 39.984 angstrom**3 - nat: 2 - ixmem: 309 - calling mnsol_interface() - G(SMD-CDS) energy (kcal/mol) = 4.258 - SMD-CDS SASA (angstrom**2) = 62.761 - - VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST - - - Calculated gradients of: - Number of Singlet roots 1 - Singlet roots 1 - - Start at time cpu: 113.1s wall: 113.1s - - nroot: 1 -TDDFT Energy Check( 1) = 0.28205099828353 - - -Iterative solution of linear equations - No. of variables 147 - No. of equations 1 - Maximum subspace 40 - Iterations 250 - Convergence 1.0D-05 - Start time 113.8 - - - iter nsub residual time - ---- ------ -------- --------- - 1 1 1.88D-02 113.9 - 2 2 3.15D-03 114.1 - 3 3 7.92D-04 114.2 - 4 4 3.68D-05 114.4 - 5 5 4.09D-07 114.5 - - Multipole analysis of the density - --------------------------------- - - L x y z total - - - - - ----- - 0 0 0 0 -0.000000 - - 1 1 0 0 0.000000 - 1 0 1 0 0.000000 - 1 0 0 1 -0.000000 - - 2 2 0 0 -8.477535 - 2 1 1 0 0.000000 - 2 1 0 1 -0.000000 - 2 0 2 0 -7.591627 - 2 0 1 1 0.000000 - 2 0 0 2 -7.535659 - - - No. of electrons (tr(P*S)): 0.1400000E+02 - - - COSMO-VEM solvation results - --------------------------- - Reference for the VEM model: - Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; - Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 - - excitation spectrum data: GS = initial state, ES = final state - iteration #* - (1) GS equilibrium total free energy = -109.4912032520 - (2) GS polarization free energy = -0.0004044031 ( -0.0110 eV) - (3) GSRF ES total free energy = -109.2091522537 - (4) GSRF ES polarization free energy = 0.0007308650 ( 0.0199 eV) - (5) GSRF excitation energy (3) - (1) = 0.2820509983 ( 7.6750 eV) - (6) VEM ES total free energy = -109.1996213702 - (7) VEM ES polarization free energy = 0.0001404877 ( 0.0038 eV) - (8) fast polarization component of (7) = -0.0002155034 ( -0.0059 eV) - (9) 1/2 * delV * delQdyn term = -0.0005903774 ( -0.0161 eV) - (10) VEM vertical excitation energy (6) - (1) = 0.2915818818 ( 7.9344 eV) - - Number of VEM iterations has reached maximum of 9 - - - Root 1 - - TDDFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 N 0.000000 0.000000 -1.155054 -0.000000 0.000000 -0.000293 - 2 N 0.000000 0.000000 1.155054 0.000000 0.000000 0.000293 - - TDDFT Gradient time cpu: 2.2s wall: 2.2s - no constraints, skipping 0. - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 17 -109.20236657 4.4D-08 0.00029 0.00029 0.00001 0.00001 115.3 - 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 1.22246 0.00029 - - - ---------------------- - Optimization converged - ---------------------- - - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 17 -109.20236657 4.4D-08 0.00029 0.00029 0.00001 0.00001 115.3 - 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 1.22246 0.00029 - - - - 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 -0.61122837 - 2 N 7.0000 0.00000000 0.00000000 0.61122837 - - Atomic Mass - ----------- - - N 14.003070 - - - Effective nuclear repulsion energy (a.u.) 21.2111271307 - - 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 1.22246 - - - 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 1.22246 0.02246 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | angstroms - ------------------------------------------------------------------------------ - 2 N | 1 N | 2.31011 | 1.22246 - ------------------------------------------------------------------------------ - number of included internuclear distances: 1 - ============================================================================== - - - - - Task times cpu: 115.1s wall: 115.1s - - - NWChem Input Module - ------------------- - - - Summary of allocated global arrays ------------------------------------ - No active global arrays - - -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 27 105 - current total bytes 0 0 - maximum total bytes 2484200 22510696 - maximum total K-bytes 2485 22511 - maximum total M-bytes 3 23 - - - CITATION - -------- - Please cite the following reference when publishing - results obtained with NWChem: - - E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, - T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, - V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, - J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, - J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, - C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, - K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, - J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, - V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, - B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, - S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, - A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, - D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, - J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, - A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, - R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, - D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, - V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, - A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, - D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, - A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, - and R. J. Harrison - "NWChem: Past, present, and future - J. Chem. Phys. 152, 184102 (2020) - doi:10.1063/5.0004997 - - AUTHORS - ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, - A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, - H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, - K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, - M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, - V. Konjkov, 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, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, - D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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: 115.3s wall: 115.3s diff --git a/src/basis/basis.F b/src/basis/basis.F index a3ca872b0e..48ecb48124 100644 --- a/src/basis/basis.F +++ b/src/basis/basis.F @@ -4481,7 +4481,7 @@ c::local integer g_atn ! geometry tag -> atomic number character*2 b_sym ! basis set tag -> symbol name character*16 b_elem ! basis set tag -> element name - character*16 bs_tag_i + character*16 bs_tag_i,gstring_lcase integer b_atn ! basis set tag -> atomic number logical debug ! true for extra output c @@ -4513,12 +4513,16 @@ c c... first match full geometry tag to full basis tag list c did the user specifically assign a tag ? c lowercase tags - call inp_lcase(gstring) + gstring_lcase=gstring + call inp_lcase(gstring_lcase) +c do not lowercase bqs + if (gstring_lcase(1:2).eq.'bq') gstring_lcase=gstring nbtgs = infbs_head(HEAD_NTAGS,basis) do i = 1, nbtgs bs_tag_i=bs_tags(i,basis) call inp_lcase(bs_tag_i) - if (gstring.eq.bs_tag_i) then + if (bs_tag_i(1:2).eq.'bq') bs_tag_i=bs_tags(i,basis) + if (gstring_lcase.eq.bs_tag_i) then bas_match_tags = .true. btag = i bsmatch = bs_tags(i,basis) diff --git a/src/task/task_optimize.F b/src/task/task_optimize.F index e4590eb3c1..2dee09c1a8 100644 --- a/src/task/task_optimize.F +++ b/src/task/task_optimize.F @@ -20,6 +20,7 @@ c $Id$ #include "global.fh" #include "stdio.fh" #include "util.fh" +#include "inp.fh" integer rtdb !< [Input] The RTDB handle c c Optimize a geometry using stepper and the generic @@ -78,7 +79,8 @@ c Trust Region OPTimization logical tropt external tropt CJMC -c + integer do_cosmo_vem +c call ecce_print_module_entry('task optimize') c c default optimizer @@ -134,10 +136,17 @@ c write(6,*) write(6,*) endif -c +c + if(.not.rtdb_cget(rtdb,'task:theory',1,theory)) + call errquit('task_optimize: failed rtdb_cget task:theory',0, - & RTDB_ERR) + & RTDB_ERR) + if (.not. + $ rtdb_get(rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem)) + $ do_cosmo_vem = 0 + if(do_cosmo_vem.ne.0.and.theory(1:inp_strlen(theory)).eq.'tddft') + + call errquit('task_optimize: VEM not compatible',0, + & CAPMIS_ERR) if (theory.eq.'md') then status=nwmd(rtdb) else if (theory.eq.'qmmm') then diff --git a/travis/run_qas.sh b/travis/run_qas.sh index 090c5eb370..2ad9e191e5 100755 --- a/travis/run_qas.sh +++ b/travis/run_qas.sh @@ -120,7 +120,6 @@ fi fi if [[ ! $(grep -i cosmo $TRAVIS_BUILD_DIR/src/stubs.F| awk '/cosmo_input/') ]]; then cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs cosmo_h2o_dft - cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs tddftvem_ch4_opt fi if [[ ! $(grep -i gw $TRAVIS_BUILD_DIR/src/stubs.F| awk '/gw_input/') ]]; then cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs ritddft_h2o ritddft_co