From a26df97255f52371b732335c53e8598b7c510e9b Mon Sep 17 00:00:00 2001 From: Eric Berquist Date: Sat, 20 Jun 2026 23:24:05 -0400 Subject: [PATCH] Serenity: add numerical polarizability unit test --- .pre-commit-config.yaml | 1 + .../Trp_polar_numerical/Trp_polar.in | 17 + .../Trp_polar_numerical/Trp_polar.out | 1483 +++++++++++++++++ .../Trp_polar_numerical/trp_polar.xyz | 29 + .../trp_polar/trp_polar.FockMatrix.res.h5 | Bin 0 -> 66696 bytes .../trp_polar/trp_polar.dmat.res.h5 | Bin 0 -> 67392 bytes .../trp_polar/trp_polar.energies.res | 6 + .../trp_polar/trp_polar.orbs.res.h5 | Bin 0 -> 67740 bytes .../trp_polar/trp_polar.settings | 134 ++ .../trp_polar/trp_polar.xyz | 29 + regressionfiles.yaml | 3 + 11 files changed, 1702 insertions(+) create mode 100644 Serenity/Serenity1.6.3/Trp_polar_numerical/Trp_polar.in create mode 100644 Serenity/Serenity1.6.3/Trp_polar_numerical/Trp_polar.out create mode 100644 Serenity/Serenity1.6.3/Trp_polar_numerical/trp_polar.xyz create mode 100644 Serenity/Serenity1.6.3/Trp_polar_numerical/trp_polar/trp_polar.FockMatrix.res.h5 create mode 100644 Serenity/Serenity1.6.3/Trp_polar_numerical/trp_polar/trp_polar.dmat.res.h5 create mode 100644 Serenity/Serenity1.6.3/Trp_polar_numerical/trp_polar/trp_polar.energies.res create mode 100644 Serenity/Serenity1.6.3/Trp_polar_numerical/trp_polar/trp_polar.orbs.res.h5 create mode 100644 Serenity/Serenity1.6.3/Trp_polar_numerical/trp_polar/trp_polar.settings create mode 100644 Serenity/Serenity1.6.3/Trp_polar_numerical/trp_polar/trp_polar.xyz diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index cacf5de..c104f2f 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -37,6 +37,7 @@ repos: ^Psi3| ^Psi4| ^QChem| + ^Serenity| ^Turbomole| ^XTB ) diff --git a/Serenity/Serenity1.6.3/Trp_polar_numerical/Trp_polar.in b/Serenity/Serenity1.6.3/Trp_polar_numerical/Trp_polar.in new file mode 100644 index 0000000..9f30be3 --- /dev/null +++ b/Serenity/Serenity1.6.3/Trp_polar_numerical/Trp_polar.in @@ -0,0 +1,17 @@ ++system + name trp_polar + geometry trp_polar.xyz + method hf + +basis + label sto-3g + -basis +-system + ++task scf + act trp_polar +-task + ++task ff + act trp_polar + frequency 0.0 +-task diff --git a/Serenity/Serenity1.6.3/Trp_polar_numerical/Trp_polar.out b/Serenity/Serenity1.6.3/Trp_polar_numerical/Trp_polar.out new file mode 100644 index 0000000..1feac41 --- /dev/null +++ b/Serenity/Serenity1.6.3/Trp_polar_numerical/Trp_polar.out @@ -0,0 +1,1483 @@ + +#==============================================================================# +# # +# SSSSS ######### # +# SS EEEE RRR EEEE N N II TTTTTT YY YY #################### # +# SS E R R E NN N II TT YYYY ######################## # +# SSSSS EEEE RRR EEEE N N N II TT YY ######### ##### # +# SS E R R E N NN II TT YY ####### OOOOOOOO # +# SS EEEE R R EEEE N N II TT YY ######## OOOOOOOOOOOO # +# SSSSS ######## OOOOOOOOOOOOOO # +# ########### OOO OOOOOOOOOOOOOO # +# ######### ############### OOOOO OOOOOOOOOOOOOO # +# ###################################### OO OOOOO OOOOOOOOOOOO # +# ######################### O OO OOO OOOOOOOO # +# # +# # +# Serenity # +# # +# A quantum chemistry code # +# developed in the group of Johannes Neugebauer # +# at the University of Münster. # +# # +#==============================================================================# + + Program Info: + --------------- + Version : 1.6.3 + Git Branch : UNKNOWN + Serenity Home : /home/eric/data/spack/opt/spack/linux-zen/serenity-1.6.3-vu2kaq4mij3tqh2j4tdegq2njom5624d + + Citations: + ------------ + First publication : + J. P. Unsleber, T. Dresselhaus, K. Klahr, D. Schnieders, M. Böckers, D. Barton + and J. Neugebauer, Serenity: A Subsystem Quantum Chemistry Program, + J. Comput. Chem., 39, 788-798, (2018). + + Update paper : + N. Niemeyer, P. Eschenbach, M. Bensberg, J. Toelle, L. Hellmann, L. Lampe, + A. Massolle, A. Rikus, D. Schnieders, J. P. Unsleber, and J. Neugebauer, + The subsystem quantum chemistry program Serenity, + Wiley Interdiscip. Rev. Comput. Mol. Sci., 13, e1647, (2023). + + Libint (2.7.0-b6) : + Libint: A library for the evaluation of molecular integrals of many-body operators + over Gaussian functions, v2.7.0-beta6 Edward F. Valeev, http://libint.valeyev.net/ . + + XCFun (v2.0.2) : + Ekström, U. (2020). XCFun: A library of exchange-correlation functionals with + arbitrary-order derivatives. Zenodo. https://doi.org/10.5281/zenodo.3946698 + + Libecpint (1.0.7) : + R. A. Shaw, J. G. Hill, J. Chem. Phys. 147, 074108 (2017); doi: 10.1063/1.4986887 + + Program started: + ------------------ + Time : 2026-06-20 13:50:02 + By : eric + On : HOSTNAME UNKNOWN + + Threads : 32 + Memory Limit : 34289 MB + + ------------------------------------------------------------ + System trp_polar + ------------------------------------------------------------ + + Charge: 0 + Spin: 0 + Method: HF + Basis Set: STO-3G + Current Geometry (Angstrom): + ------------------------------ + 1 N -0.0699826875 +0.3321987191 +0.2821283177 + 2 C +1.3728035449 +0.0970713322 -0.0129587739 + 3 C +2.0969275417 -0.0523593054 +1.3682652221 + 4 O +3.1382490088 -0.6563684788 +1.5380162924 + 5 C +1.9529664597 +1.3136139853 -0.7956021969 + 6 H +1.8442727348 +2.2050605044 -0.1801631789 + 7 H +1.3455899915 +1.4594935008 -1.6885689523 + 8 C +3.4053646872 +1.1270611844 -1.1918075237 + 9 C +4.4845249667 +1.6235038050 -0.5598918002 + 10 N +5.6509089647 +1.2379326369 -1.2284610654 + 11 H +6.6009314349 +1.4112351003 -0.9028629397 + 12 C +5.2921619642 +0.4356274269 -2.3131617003 + 13 C +3.8942019475 +0.3557998019 -2.3263315791 + 14 C +3.2659168792 -0.3832607567 -3.3431309548 + 15 H +2.1864306677 -0.4577058843 -3.3815918670 + 16 C +4.0381762333 -1.0087512639 -4.2870993776 + 17 H +3.5696890585 -1.5824763141 -5.0755609734 + 18 C +5.4445159165 -0.9194874753 -4.2519002882 + 19 H +6.0229926396 -1.4277973542 -5.0130007062 + 20 C +6.0869576238 -0.2024044961 -3.2767702726 + 21 H +7.1656650647 -0.1287762497 -3.2458650647 + 22 H +4.5457621618 +2.2425310766 +0.3253979653 + 23 H -0.5159777859 +0.7478905868 -0.5487661007 + 24 H +1.5420526570 -0.8143939718 -0.5935463196 + 25 H -0.5302278747 -0.5823989653 +0.4084507634 + 26 O +1.4575846656 +0.5996887308 +2.4093500287 + 27 H +0.5990015339 +0.8842421241 +2.0047830456 + + + +o------------------------------------------------------------------------------o +| Running Tasks | +o------------------------------------------------------------------------------o + + o-------------o + | Task No. 1: | + o-------------o + + + ------------------------------------------------------------ + Main SCF Options + ------------------------------------------------------------ + + SCF Mode: RESTRICTED + Method: HF + Basis Set: STO-3G + Basis Functions: 87 + Caching Threshold: -1 + Integral Threshold: 3.8e-11 + + Energy Threshold: 5.0e-08 + RMSD[D] Threshold: 1.0e-08 + DIIS Threshold: 5.0e-07 + Initial Guess: ATOMSCF + + Density Fitting: + Coulomb NONE + Exchange NONE + + ------------------------------------------------------------ + SCF + ------------------------------------------------------------ + + Cycle E/a.u. abs(dE)/a.u. rmsd(P)/a.u. [F,P]/a.u. time/min Mode + 1 -673.5605496452 inf inf 3.96e-02 0:00 + 2 -673.5651121638 4.56e-03 3.76e-03 6.99e-02 0:00:090 D-L + 3 -673.5771838231 1.21e-02 1.47e-03 4.84e-02 0:00:083 -DL + 4 -673.5897605367 1.26e-02 3.26e-03 1.02e-02 0:00:091 -DL + 5 -673.5904576756 6.97e-04 8.43e-04 3.43e-03 0:00:080 -DL + 6 -673.5905552985 9.76e-05 3.45e-04 1.54e-03 0:00:132 -DL + 7 -673.5905704578 1.52e-05 1.65e-04 2.36e-04 0:00:102 -DL + 8 -673.5905710659 6.08e-07 3.13e-05 9.15e-05 0:00:089 -DL + 9 -673.5905711454 7.95e-08 1.04e-05 3.35e-05 0:00:079 -D- + 10 -673.5905711569 1.15e-08 4.07e-06 1.72e-05 0:00:072 -D- + 11 -673.5905711576 7.15e-10 2.52e-06 4.80e-06 0:00:129 -D- + 12 -673.5905711589 1.31e-09 6.94e-07 7.44e-07 0:00:067 -D- + 13 -673.5905711585 4.51e-10 1.95e-07 1.91e-07 0:00:059 -D- + Converged after 13 cycles. Loop exited. + + + ------------------------------------------------------------ + Final SCF Results + ------------------------------------------------------------ + +Energy components as stored: +Nuclear Repulsion: 957.1063341336 +One-Particle Energy (including ECPs): -2824.7961748665 +Two-Particle Energy (HF): 1194.0992695744 +PCM Solvation Energy: 0.0000000000 +---------------------------------------------------------------------------------------------------- +Derived energy components: +Total Energy (HF): -673.5905711585 +---------------------------------------------------------------------------------------------------- + + Orbital Energies: + ------------------- + # Occ. Hartree eV + --- ------ --------- -------- + 45 2.00 -0.4446253210 -12.0988713435 + 46 2.00 -0.4384767183 -11.9315593418 + 47 2.00 -0.4166884325 -11.3386698804 + 48 2.00 -0.4139121840 -11.2631243119 + 49 2.00 -0.3697145944 -10.0604466292 + 50 2.00 -0.3285250805 -8.9396228583 + 51 2.00 -0.3256202934 -8.8605795728 + 52 2.00 -0.3067446839 -8.3469480738 + 53 2.00 -0.2425860101 -6.6011016199 + 54 2.00 -0.2256686841 -6.1407577272 + 55 0.00 +0.2475765610 +6.7369014266 + 56 0.00 +0.2951862410 +8.0324268179 + 57 0.00 +0.3185099659 +8.6670977042 + 58 0.00 +0.3694395439 +10.0529621226 + 59 0.00 +0.5218494141 +14.2002459701 + 60 0.00 +0.5335972478 +14.5199208096 + 61 0.00 +0.5609847810 +15.2651735546 + 62 0.00 +0.5685725613 +15.4716475742 + 63 0.00 +0.5783671149 +15.7381709556 + 64 0.00 +0.6125767516 +16.6690625924 + + Additional Analysis: + ---------------------- + + -/ = 2.009 + = 0.000 + S*(S+1) = 0.000 + C = 0.000 + + Time taken for task 1: 5.299103091 s. + + o-------------o + | Task No. 2: | + o-------------o + + + ------------------------------------------------------------ + Finite Field Task + ------------------------------------------------------------ + + o----------------------------o + | Calculation for trp_polar: | + o----------------------------o + + + ------------------------------------------------------------ + Main SCF Options + ------------------------------------------------------------ + + SCF Mode: RESTRICTED + Method: HF + Basis Set: STO-3G + Basis Functions: 87 + Caching Threshold: -1 + Integral Threshold: 3.8e-11 + + Energy Threshold: 5.0e-08 + RMSD[D] Threshold: 1.0e-08 + DIIS Threshold: 5.0e-07 + + Density Fitting: + Coulomb NONE + Exchange NONE + + ------------------------------------------------------------ + SCF + ------------------------------------------------------------ + + Homogeneous Electric Field: + ----------------------------- + Field Strength (au): 0.00e+00 + + Electric Field Vector: 1.000 0.000 0.000 + + Cycle E/a.u. abs(dE)/a.u. rmsd(P)/a.u. [F,P]/a.u. time/min Mode + 1 -673.5905711579 inf inf 4.50e-08 0:00 + 2 -673.5905713834 2.25e-07 1.19e-09 4.19e-08 0:00:004 DD- + 3 -673.5905714135 3.01e-08 1.17e-09 3.89e-08 0:00:003 -D- + Converged after 3 cycles. Loop exited. + + + ------------------------------------------------------------ + Final SCF Results + ------------------------------------------------------------ + +Energy components as stored: +Nuclear Repulsion: 957.1063341336 +One-Particle Energy (including ECPs): -2824.7961750777 +Two-Particle Energy (HF): 1194.0992695306 +PCM Solvation Energy: 0.0000000000 +---------------------------------------------------------------------------------------------------- +Derived energy components: +Total Energy (HF): -673.5905714135 +---------------------------------------------------------------------------------------------------- + + Orbital Energies: + ------------------- + # Occ. Hartree eV + --- ------ --------- -------- + 45 2.00 -0.4446253116 -12.0988710900 + 46 2.00 -0.4384767102 -11.9315591204 + 47 2.00 -0.4166884330 -11.3386698936 + 48 2.00 -0.4139122113 -11.2631250531 + 49 2.00 -0.3697145860 -10.0604464006 + 50 2.00 -0.3285250432 -8.9396218420 + 51 2.00 -0.3256203099 -8.8605800215 + 52 2.00 -0.3067446746 -8.3469478190 + 53 2.00 -0.2425860351 -6.6011022991 + 54 2.00 -0.2256686947 -6.1407580163 + 55 0.00 +0.2475765456 +6.7369010070 + 56 0.00 +0.2951862112 +8.0324260071 + 57 0.00 +0.3185099667 +8.6670977259 + 58 0.00 +0.3694395238 +10.0529615774 + 59 0.00 +0.5218493829 +14.2002451214 + 60 0.00 +0.5335972386 +14.5199205603 + 61 0.00 +0.5609847721 +15.2651733123 + 62 0.00 +0.5685725537 +15.4716473680 + 63 0.00 +0.5783670964 +15.7381704528 + 64 0.00 +0.6125767491 +16.6690625262 + + Additional Analysis: + ---------------------- + + -/ = 2.009 + = 0.000 + S*(S+1) = 0.000 + C = 0.000 + + + ------------------------------------------------------------ + Main SCF Options + ------------------------------------------------------------ + + SCF Mode: RESTRICTED + Method: HF + Basis Set: STO-3G + Basis Functions: 87 + Caching Threshold: -1 + Integral Threshold: 3.8e-11 + + Energy Threshold: 5.0e-08 + RMSD[D] Threshold: 1.0e-08 + DIIS Threshold: 5.0e-07 + + Density Fitting: + Coulomb NONE + Exchange NONE + + ------------------------------------------------------------ + SCF + ------------------------------------------------------------ + + Homogeneous Electric Field: + ----------------------------- + Field Strength (au): 1.00e-02 + + Electric Field Vector: 1.000 0.000 0.000 + + Cycle E/a.u. abs(dE)/a.u. rmsd(P)/a.u. [F,P]/a.u. time/min Mode + 1 -673.5899383729 inf inf 6.12e-03 0:00 + 2 -673.5901998712 2.61e-04 3.40e-04 4.74e-03 0:00:073 DDL + 3 -673.5903781281 1.78e-04 1.96e-04 3.63e-03 0:00:069 -DL + 4 -673.5905708371 1.93e-04 4.59e-04 7.31e-04 0:00:078 -DL + 5 -673.5905739378 3.10e-06 6.97e-05 1.84e-04 0:00:062 -DL + 6 -673.5905756883 1.75e-06 1.80e-05 9.97e-05 0:00:135 -DL + 7 -673.5905757726 8.43e-08 1.08e-05 3.56e-05 0:00:084 -D- + 8 -673.5905757855 1.29e-08 5.01e-06 9.36e-06 0:00:072 -D- + 9 -673.5905757847 7.98e-10 2.14e-06 3.46e-06 0:00:066 -D- + 10 -673.5905757883 3.58e-09 4.36e-07 1.98e-06 0:00:057 -D- + 11 -673.5905757910 2.78e-09 2.27e-07 1.01e-06 0:00:129 -D- + 12 -673.5905757916 5.12e-10 1.27e-07 4.35e-07 0:00:050 -D- + Converged after 12 cycles. Loop exited. + + + ------------------------------------------------------------ + Final SCF Results + ------------------------------------------------------------ + +Energy components as stored: +Nuclear Repulsion: 957.1063341336 +One-Particle Energy (including ECPs): -2824.7760078621 +Two-Particle Energy (HF): 1194.0790979369 +PCM Solvation Energy: 0.0000000000 +---------------------------------------------------------------------------------------------------- +Derived energy components: +Total Energy (HF): -673.5905757916 +---------------------------------------------------------------------------------------------------- + + Orbital Energies: + ------------------- + # Occ. Hartree eV + --- ------ --------- -------- + 45 2.00 -0.3949721156 -10.7477387943 + 46 2.00 -0.3610395629 -9.8243869973 + 47 2.00 -0.3505524983 -9.5390194315 + 48 2.00 -0.3329605629 -9.0603184828 + 49 2.00 -0.3304411256 -8.9917610995 + 50 2.00 -0.2885831740 -7.8527482126 + 51 2.00 -0.2705879175 -7.3630723378 + 52 2.00 -0.2410254764 -6.5586373322 + 53 2.00 -0.1577811767 -4.2934445414 + 54 2.00 -0.1438117426 -3.9133168740 + 55 0.00 +0.3311688612 +9.0115637942 + 56 0.00 +0.3613682859 +9.8333320052 + 57 0.00 +0.3803186924 +10.3489988367 + 58 0.00 +0.4457396844 +12.1291947184 + 59 0.00 +0.5717220855 +15.5573504946 + 60 0.00 +0.5919702847 +16.1083320632 + 61 0.00 +0.6089567695 +16.5705578609 + 62 0.00 +0.6350038784 +17.2793358029 + 63 0.00 +0.6458697537 +17.5750113331 + 64 0.00 +0.6541923547 +17.8014808420 + + Additional Analysis: + ---------------------- + + -/ = 2.009 + = 0.000 + S*(S+1) = 0.000 + C = 0.000 + + + ------------------------------------------------------------ + Main SCF Options + ------------------------------------------------------------ + + SCF Mode: RESTRICTED + Method: HF + Basis Set: STO-3G + Basis Functions: 87 + Caching Threshold: -1 + Integral Threshold: 3.8e-11 + + Energy Threshold: 5.0e-08 + RMSD[D] Threshold: 1.0e-08 + DIIS Threshold: 5.0e-07 + + Density Fitting: + Coulomb NONE + Exchange NONE + + ------------------------------------------------------------ + SCF + ------------------------------------------------------------ + + Homogeneous Electric Field: + ----------------------------- + Field Strength (au): -1.00e-02 + + Electric Field Vector: 1.000 0.000 0.000 + + Cycle E/a.u. abs(dE)/a.u. rmsd(P)/a.u. [F,P]/a.u. time/min Mode + 1 -673.5973976546 inf inf 1.21e-02 0:00 + 2 -673.5985214720 1.12e-03 8.29e-04 9.39e-03 0:00:083 DDL + 3 -673.5992609085 7.39e-04 4.20e-04 7.35e-03 0:00:077 -DL + 4 -673.6000571582 7.96e-04 9.37e-04 1.61e-03 0:00:085 -DL + 5 -673.6000778169 2.07e-05 1.60e-04 4.50e-04 0:00:072 -DL + 6 -673.6000790542 1.24e-06 4.50e-05 2.34e-04 0:00:136 -DL + 7 -673.6000794848 4.31e-07 2.30e-05 9.26e-05 0:00:088 -DL + 8 -673.6000795812 9.64e-08 1.30e-05 2.38e-05 0:00:082 -D- + 9 -673.6000795939 1.26e-08 4.81e-06 6.61e-06 0:00:075 -D- + 10 -673.6000795909 3.00e-09 1.04e-06 3.60e-06 0:00:066 -D- + 11 -673.6000795964 5.47e-09 4.60e-07 1.76e-06 0:00:133 -D- + 12 -673.6000795954 9.13e-10 2.05e-07 8.48e-07 0:00:058 -D- + 13 -673.6000795938 1.67e-09 9.44e-08 3.74e-07 0:00:049 -D- + Converged after 13 cycles. Loop exited. + + + ------------------------------------------------------------ + Final SCF Results + ------------------------------------------------------------ + +Energy components as stored: +Nuclear Repulsion: 957.1063341336 +One-Particle Energy (including ECPs): -2824.8300988801 +Two-Particle Energy (HF): 1194.1236851527 +PCM Solvation Energy: 0.0000000000 +---------------------------------------------------------------------------------------------------- +Derived energy components: +Total Energy (HF): -673.6000795938 +---------------------------------------------------------------------------------------------------- + + Orbital Energies: + ------------------- + # Occ. Hartree eV + --- ------ --------- -------- + 45 2.00 -0.5068440198 -13.7919283904 + 46 2.00 -0.4995782657 -13.5942171477 + 47 2.00 -0.4893914970 -13.3170210495 + 48 2.00 -0.4777040136 -12.9989884242 + 49 2.00 -0.4051935615 -11.0258785057 + 50 2.00 -0.3898962752 -10.6096181401 + 51 2.00 -0.3679571643 -10.0126245193 + 52 2.00 -0.3458956925 -9.4123012891 + 53 2.00 -0.3277028287 -8.9172482457 + 54 2.00 -0.3060917683 -8.3291813340 + 55 0.00 +0.1630307980 +4.4362940138 + 56 0.00 +0.2104455205 +5.7265143432 + 57 0.00 +0.2739209782 +7.4537695379 + 58 0.00 +0.2945675437 +8.0155912064 + 59 0.00 +0.4398915616 +11.9700591902 + 60 0.00 +0.4556921969 +12.4000163801 + 61 0.00 +0.4896517506 +13.3241029122 + 62 0.00 +0.5199616398 +14.1488770143 + 63 0.00 +0.5300506869 +14.4234139712 + 64 0.00 +0.5347043904 +14.5500476945 + + Additional Analysis: + ---------------------- + + -/ = 2.009 + = 0.000 + S*(S+1) = 0.000 + C = 0.000 + + + ------------------------------------------------------------ + Main SCF Options + ------------------------------------------------------------ + + SCF Mode: RESTRICTED + Method: HF + Basis Set: STO-3G + Basis Functions: 87 + Caching Threshold: -1 + Integral Threshold: 3.8e-11 + + Energy Threshold: 5.0e-08 + RMSD[D] Threshold: 1.0e-08 + DIIS Threshold: 5.0e-07 + + Density Fitting: + Coulomb NONE + Exchange NONE + + ------------------------------------------------------------ + SCF + ------------------------------------------------------------ + + Homogeneous Electric Field: + ----------------------------- + Field Strength (au): 2.00e-02 + + Electric Field Vector: 1.000 0.000 0.000 + + Cycle E/a.u. abs(dE)/a.u. rmsd(P)/a.u. [F,P]/a.u. time/min Mode + 1 -673.5936839170 inf inf 1.81e-02 0:00 + 2 -673.5964770636 2.79e-03 1.41e-03 1.43e-02 0:00:090 DDL + 3 -673.5981794188 1.70e-03 6.63e-04 1.10e-02 0:00:083 -DL + 4 -673.6000338316 1.85e-03 1.43e-03 2.58e-03 0:00:087 -DL + 5 -673.6000889918 5.52e-05 2.55e-04 7.99e-04 0:00:075 -DL + 6 -673.6000950157 6.02e-06 8.12e-05 3.77e-04 0:00:135 -DL + 7 -673.6000960637 1.05e-06 3.45e-05 1.60e-04 0:00:093 -DL + 8 -673.6000963413 2.78e-07 2.17e-05 4.10e-05 0:00:087 -D- + 9 -673.6000963718 3.05e-08 8.07e-06 1.39e-05 0:00:079 -D- + 10 -673.6000963765 4.68e-09 2.06e-06 7.86e-06 0:00:071 -D- + 11 -673.6000963725 4.04e-09 1.02e-06 3.73e-06 0:00:137 -D- + 12 -673.6000963726 1.32e-10 4.62e-07 1.61e-06 0:00:066 -D- + 13 -673.6000963737 1.15e-09 1.85e-07 7.54e-07 0:00:055 -D- + 14 -673.6000963745 7.59e-10 1.33e-07 1.60e-07 0:00:051 -D- + Converged after 14 cycles. Loop exited. + + + ------------------------------------------------------------ + Final SCF Results + ------------------------------------------------------------ + +Energy components as stored: +Nuclear Repulsion: 957.1063341336 +One-Particle Energy (including ECPs): -2824.7693814908 +Two-Particle Energy (HF): 1194.0629509826 +PCM Solvation Energy: 0.0000000000 +---------------------------------------------------------------------------------------------------- +Derived energy components: +Total Energy (HF): -673.6000963745 +---------------------------------------------------------------------------------------------------- + + Orbital Energies: + ------------------- + # Occ. Hartree eV + --- ------ --------- -------- + 45 2.00 -0.3296374891 -8.9698930384 + 46 2.00 -0.3135122779 -8.5311036876 + 47 2.00 -0.2779260371 -7.5627527426 + 48 2.00 -0.2493185853 -6.7843043222 + 49 2.00 -0.2475273543 -6.7355624438 + 50 2.00 -0.2456699902 -6.6850209924 + 51 2.00 -0.2299110863 -6.2561993709 + 52 2.00 -0.1594335815 -4.3384087666 + 53 2.00 -0.0733553064 -1.9960995755 + 54 2.00 -0.0607288611 -1.6525164958 + 55 0.00 +0.4025635398 +10.9543119709 + 56 0.00 +0.4154998098 +11.3063258084 + 57 0.00 +0.4657299250 +12.6731568742 + 58 0.00 +0.5211027658 +14.1799286332 + 59 0.00 +0.5946069359 +16.1800789976 + 60 0.00 +0.6286823143 +17.1073172793 + 61 0.00 +0.6628426485 +18.0368673299 + 62 0.00 +0.6777629807 +18.4428702498 + 63 0.00 +0.6933240202 +18.8663077077 + 64 0.00 +0.7200086940 +19.5924346729 + + Additional Analysis: + ---------------------- + + -/ = 2.009 + = 0.000 + S*(S+1) = 0.000 + C = 0.000 + + + ------------------------------------------------------------ + Main SCF Options + ------------------------------------------------------------ + + SCF Mode: RESTRICTED + Method: HF + Basis Set: STO-3G + Basis Functions: 87 + Caching Threshold: -1 + Integral Threshold: 3.8e-11 + + Energy Threshold: 5.0e-08 + RMSD[D] Threshold: 1.0e-08 + DIIS Threshold: 5.0e-07 + + Density Fitting: + Coulomb NONE + Exchange NONE + + ------------------------------------------------------------ + SCF + ------------------------------------------------------------ + + Homogeneous Electric Field: + ----------------------------- + Field Strength (au): -2.00e-02 + + Electric Field Vector: 1.000 0.000 0.000 + + Cycle E/a.u. abs(dE)/a.u. rmsd(P)/a.u. [F,P]/a.u. time/min Mode + 1 -673.6071295236 inf inf 2.41e-02 0:00 + 2 -673.6126127499 5.48e-03 2.01e-03 1.93e-02 0:00:090 DDL + 3 -673.6156391306 3.03e-03 8.99e-04 1.46e-02 0:00:085 -DL + 4 -673.6189877576 3.35e-03 1.91e-03 3.56e-03 0:00:089 -DL + 5 -673.6191012005 1.13e-04 3.58e-04 1.13e-03 0:00:078 -DL + 6 -673.6191135715 1.24e-05 1.23e-04 5.82e-04 0:00:138 -DL + 7 -673.6191160486 2.48e-06 5.36e-05 2.46e-04 0:00:099 -DL + 8 -673.6191166716 6.23e-07 3.26e-05 6.48e-05 0:00:093 -DL + 9 -673.6191167381 6.65e-08 1.19e-05 1.45e-05 0:00:082 -D- + 10 -673.6191167401 2.04e-09 2.63e-06 7.91e-06 0:00:073 -D- + 11 -673.6191167528 1.27e-08 1.19e-06 3.62e-06 0:00:134 -D- + 12 -673.6191167514 1.44e-09 4.30e-07 1.75e-06 0:00:064 -D- + 13 -673.6191167513 4.96e-11 1.77e-07 8.43e-07 0:00:054 -D- + 14 -673.6191167526 1.29e-09 1.13e-07 2.63e-07 0:00:050 -D- + Converged after 14 cycles. Loop exited. + + + ------------------------------------------------------------ + Final SCF Results + ------------------------------------------------------------ + +Energy components as stored: +Nuclear Repulsion: 957.1063341336 +One-Particle Energy (including ECPs): -2824.8780865567 +Two-Particle Energy (HF): 1194.1526356705 +PCM Solvation Energy: 0.0000000000 +---------------------------------------------------------------------------------------------------- +Derived energy components: +Total Energy (HF): -673.6191167526 +---------------------------------------------------------------------------------------------------- + + Orbital Energies: + ------------------- + # Occ. Hartree eV + --- ------ --------- -------- + 45 2.00 -0.5720786539 -15.5670532132 + 46 2.00 -0.5583476870 -15.1934145708 + 47 2.00 -0.5376211736 -14.6294174088 + 48 2.00 -0.5156371382 -14.0312013295 + 49 2.00 -0.4832491402 -13.1498790071 + 50 2.00 -0.4140852473 -11.2678336019 + 51 2.00 -0.4135745725 -11.2539374328 + 52 2.00 -0.4068913971 -11.0720789668 + 53 2.00 -0.3873810572 -10.5411755728 + 54 2.00 -0.3772439279 -10.2653302318 + 55 0.00 +0.0778124842 +2.1173855621 + 56 0.00 +0.1258166260 +3.4236448075 + 57 0.00 +0.2109072063 +5.7390774531 + 58 0.00 +0.2381773014 +6.4811345423 + 59 0.00 +0.3578165966 +9.7366856159 + 60 0.00 +0.3640936298 +9.9074923914 + 61 0.00 +0.3995445407 +10.8721608204 + 62 0.00 +0.4498490318 +12.2410157554 + 63 0.00 +0.4736715014 +12.8892581775 + 64 0.00 +0.4796612507 +13.0522475604 + + Additional Analysis: + ---------------------- + + -/ = 2.009 + = 0.000 + S*(S+1) = 0.000 + C = 0.000 + + + ------------------------------------------------------------ + Main SCF Options + ------------------------------------------------------------ + + SCF Mode: RESTRICTED + Method: HF + Basis Set: STO-3G + Basis Functions: 87 + Caching Threshold: -1 + Integral Threshold: 3.8e-11 + + Energy Threshold: 5.0e-08 + RMSD[D] Threshold: 1.0e-08 + DIIS Threshold: 5.0e-07 + + Density Fitting: + Coulomb NONE + Exchange NONE + + ------------------------------------------------------------ + SCF + ------------------------------------------------------------ + + Homogeneous Electric Field: + ----------------------------- + Field Strength (au): 1.00e-02 + + Electric Field Vector: 0.000 1.000 0.000 + + Cycle E/a.u. abs(dE)/a.u. rmsd(P)/a.u. [F,P]/a.u. time/min Mode + 1 -673.5937924946 inf inf 1.23e-02 0:00 + 2 -673.5950845723 1.29e-03 8.92e-04 9.98e-03 0:00:086 DDL + 3 -673.5959130226 8.28e-04 4.53e-04 8.27e-03 0:00:084 -DL + 4 -673.5968013160 8.88e-04 9.96e-04 1.73e-03 0:00:089 -DL + 5 -673.5968258345 2.45e-05 1.73e-04 5.19e-04 0:00:074 -DL + 6 -673.5968292371 3.40e-06 5.38e-05 2.73e-04 0:00:137 -DL + 7 -673.5968297574 5.20e-07 2.53e-05 9.63e-05 0:00:086 -DL + 8 -673.5968298827 1.25e-07 1.51e-05 2.36e-05 0:00:080 -D- + 9 -673.5968298899 7.18e-09 4.63e-06 8.66e-06 0:00:073 -D- + 10 -673.5968298949 4.96e-09 1.22e-06 4.96e-06 0:00:065 -D- + 11 -673.5968298922 2.64e-09 6.36e-07 2.25e-06 0:00:130 -D- + 12 -673.5968298926 4.17e-10 2.58e-07 1.01e-06 0:00:056 -D- + 13 -673.5968298933 6.53e-10 1.10e-07 4.61e-07 0:00:049 -D- + Converged after 13 cycles. Loop exited. + + + ------------------------------------------------------------ + Final SCF Results + ------------------------------------------------------------ + +Energy components as stored: +Nuclear Repulsion: 957.1063341336 +One-Particle Energy (including ECPs): -2824.7138774627 +Two-Particle Energy (HF): 1194.0107134358 +PCM Solvation Energy: 0.0000000000 +---------------------------------------------------------------------------------------------------- +Derived energy components: +Total Energy (HF): -673.5968298933 +---------------------------------------------------------------------------------------------------- + + Orbital Energies: + ------------------- + # Occ. Hartree eV + --- ------ --------- -------- + 45 2.00 -0.4437264899 -12.0744129054 + 46 2.00 -0.4356716621 -11.8552298729 + 47 2.00 -0.4155417938 -11.3074682518 + 48 2.00 -0.4094079066 -11.1405566799 + 49 2.00 -0.3662599989 -9.9664422975 + 50 2.00 -0.3272671592 -8.9053930756 + 51 2.00 -0.3216056918 -8.7513366979 + 52 2.00 -0.3059015335 -8.3240047805 + 53 2.00 -0.2396474284 -6.5211387359 + 54 2.00 -0.2178590401 -5.9282464865 + 55 0.00 +0.2503426394 +6.8121702536 + 56 0.00 +0.2941851549 +8.0051858785 + 57 0.00 +0.3175705105 +8.6415338204 + 58 0.00 +0.3804647683 +10.3529737640 + 59 0.00 +0.5219939983 +14.2041803051 + 60 0.00 +0.5406611216 +14.7121386070 + 61 0.00 +0.5664166007 +15.4129808968 + 62 0.00 +0.5739914902 +15.6191041428 + 63 0.00 +0.5809549640 +15.8085899173 + 64 0.00 +0.6164935532 +16.7756441955 + + Additional Analysis: + ---------------------- + + -/ = 2.009 + = 0.000 + S*(S+1) = 0.000 + C = 0.000 + + + ------------------------------------------------------------ + Main SCF Options + ------------------------------------------------------------ + + SCF Mode: RESTRICTED + Method: HF + Basis Set: STO-3G + Basis Functions: 87 + Caching Threshold: -1 + Integral Threshold: 3.8e-11 + + Energy Threshold: 5.0e-08 + RMSD[D] Threshold: 1.0e-08 + DIIS Threshold: 5.0e-07 + + Density Fitting: + Coulomb NONE + Exchange NONE + + ------------------------------------------------------------ + SCF + ------------------------------------------------------------ + + Homogeneous Electric Field: + ----------------------------- + Field Strength (au): -1.00e-02 + + Electric Field Vector: 0.000 1.000 0.000 + + Cycle E/a.u. abs(dE)/a.u. rmsd(P)/a.u. [F,P]/a.u. time/min Mode + 1 -673.5882575953 inf inf 6.87e-03 0:00 + 2 -673.5888347747 5.77e-04 5.97e-04 4.64e-03 0:00:078 DDL + 3 -673.5890761614 2.41e-04 2.41e-04 3.65e-03 0:00:071 -DL + 4 -673.5893075618 2.31e-04 5.12e-04 3.61e-04 0:00:076 -DL + 5 -673.5893120772 4.52e-06 6.84e-05 1.57e-04 0:00:062 -DL + 6 -673.5893125758 4.99e-07 2.44e-05 9.71e-05 0:00:131 -DL + 7 -673.5893127122 1.36e-07 1.32e-05 2.43e-05 0:00:081 -D- + 8 -673.5893127357 2.35e-08 5.83e-06 1.72e-05 0:00:074 -D- + 9 -673.5893127434 7.69e-09 2.37e-06 6.30e-06 0:00:067 -D- + 10 -673.5893127439 5.31e-10 8.40e-07 3.72e-06 0:00:061 -D- + 11 -673.5893127385 5.43e-09 4.16e-07 1.93e-06 0:00:134 -D- + 12 -673.5893127390 5.13e-10 2.59e-07 6.11e-07 0:00:060 -D- + 13 -673.5893127367 2.36e-09 6.63e-08 2.76e-07 0:00:047 -D- + Converged after 13 cycles. Loop exited. + + + ------------------------------------------------------------ + Final SCF Results + ------------------------------------------------------------ + +Energy components as stored: +Nuclear Repulsion: 957.1063341336 +One-Particle Energy (including ECPs): -2824.8847979532 +Two-Particle Energy (HF): 1194.1891510829 +PCM Solvation Energy: 0.0000000000 +---------------------------------------------------------------------------------------------------- +Derived energy components: +Total Energy (HF): -673.5893127367 +---------------------------------------------------------------------------------------------------- + + Orbital Energies: + ------------------- + # Occ. Hartree eV + --- ------ --------- -------- + 45 2.00 -0.4447540679 -12.1023747266 + 46 2.00 -0.4390951381 -11.9483874007 + 47 2.00 -0.4178449401 -11.3701400566 + 48 2.00 -0.4160410161 -11.3210527843 + 49 2.00 -0.3731097542 -10.1528336325 + 50 2.00 -0.3311608844 -9.0113467354 + 51 2.00 -0.3292852116 -8.9603070791 + 52 2.00 -0.3074956902 -8.3673839948 + 53 2.00 -0.2449483479 -6.6653841051 + 54 2.00 -0.2321569817 -6.3173133000 + 55 0.00 +0.2439176218 +6.6373366199 + 56 0.00 +0.2959680673 +8.0537013962 + 57 0.00 +0.3194223360 +8.6919245597 + 58 0.00 +0.3594523064 +9.7811955470 + 59 0.00 +0.5218319920 +14.1997718890 + 60 0.00 +0.5242381553 +14.2652469296 + 61 0.00 +0.5545443794 +15.0899212973 + 62 0.00 +0.5622821557 +15.3004769180 + 63 0.00 +0.5740464499 +15.6205996704 + 64 0.00 +0.6073136962 +16.5258475588 + + Additional Analysis: + ---------------------- + + -/ = 2.009 + = 0.000 + S*(S+1) = 0.000 + C = 0.000 + + + ------------------------------------------------------------ + Main SCF Options + ------------------------------------------------------------ + + SCF Mode: RESTRICTED + Method: HF + Basis Set: STO-3G + Basis Functions: 87 + Caching Threshold: -1 + Integral Threshold: 3.8e-11 + + Energy Threshold: 5.0e-08 + RMSD[D] Threshold: 1.0e-08 + DIIS Threshold: 5.0e-07 + + Density Fitting: + Coulomb NONE + Exchange NONE + + ------------------------------------------------------------ + SCF + ------------------------------------------------------------ + + Homogeneous Electric Field: + ----------------------------- + Field Strength (au): 2.00e-02 + + Electric Field Vector: 0.000 1.000 0.000 + + Cycle E/a.u. abs(dE)/a.u. rmsd(P)/a.u. [F,P]/a.u. time/min Mode + 1 -673.6054960555 inf inf 1.25e-02 0:00 + 2 -673.6069949588 1.50e-03 1.00e-03 6.88e-03 0:00:084 DDL + 3 -673.6075598050 5.65e-04 3.85e-04 5.41e-03 0:00:078 -DL + 4 -673.6080924508 5.33e-04 7.74e-04 6.61e-04 0:00:084 -DL + 5 -673.6081045602 1.21e-05 1.12e-04 2.72e-04 0:00:072 -DL + 6 -673.6081065399 1.98e-06 4.19e-05 1.63e-04 0:00:138 -DL + 7 -673.6081069259 3.86e-07 2.22e-05 4.19e-05 0:00:089 -D- + 8 -673.6081069892 6.34e-08 1.00e-05 2.92e-05 0:00:084 -D- + 9 -673.6081069935 4.29e-09 3.63e-06 9.28e-06 0:00:077 -D- + 10 -673.6081069962 2.70e-09 1.48e-06 5.20e-06 0:00:067 -D- + 11 -673.6081070010 4.73e-09 6.07e-07 2.59e-06 0:00:130 -D- + 12 -673.6081070005 4.38e-10 3.24e-07 9.33e-07 0:00:058 -D- + 13 -673.6081070019 1.41e-09 9.42e-08 4.35e-07 0:00:049 -D- + Converged after 13 cycles. Loop exited. + + + ------------------------------------------------------------ + Final SCF Results + ------------------------------------------------------------ + +Energy components as stored: +Nuclear Repulsion: 957.1063341336 +One-Particle Energy (including ECPs): -2824.6376129376 +Two-Particle Energy (HF): 1193.9231718021 +PCM Solvation Energy: 0.0000000000 +---------------------------------------------------------------------------------------------------- +Derived energy components: +Total Energy (HF): -673.6081070019 +---------------------------------------------------------------------------------------------------- + + Orbital Energies: + ------------------- + # Occ. Hartree eV + --- ------ --------- -------- + 45 2.00 -0.4409372788 -11.9985146026 + 46 2.00 -0.4305241301 -11.7151583928 + 47 2.00 -0.4139085043 -11.2630241820 + 48 2.00 -0.4026861039 -10.9576471090 + 49 2.00 -0.3627442472 -9.8707738197 + 50 2.00 -0.3258498231 -8.8668253940 + 51 2.00 -0.3186038127 -8.6696514055 + 52 2.00 -0.3050079156 -8.2996882004 + 53 2.00 -0.2360711076 -6.4238220912 + 54 2.00 -0.2089447919 -5.6856774358 + 55 0.00 +0.2524746658 +6.8701856487 + 56 0.00 +0.2929558262 +7.9717341391 + 57 0.00 +0.3166155847 +8.6155489665 + 58 0.00 +0.3922669672 +10.6741279548 + 59 0.00 +0.5223307985 +14.2133451050 + 60 0.00 +0.5455076530 +14.8440194467 + 61 0.00 +0.5698781530 +15.5071745337 + 62 0.00 +0.5752817607 +15.6542141899 + 63 0.00 +0.5861947317 +15.9511712584 + 64 0.00 +0.6199671098 +16.8701644846 + + Additional Analysis: + ---------------------- + + -/ = 2.009 + = 0.000 + S*(S+1) = 0.000 + C = 0.000 + + + ------------------------------------------------------------ + Main SCF Options + ------------------------------------------------------------ + + SCF Mode: RESTRICTED + Method: HF + Basis Set: STO-3G + Basis Functions: 87 + Caching Threshold: -1 + Integral Threshold: 3.8e-11 + + Energy Threshold: 5.0e-08 + RMSD[D] Threshold: 1.0e-08 + DIIS Threshold: 5.0e-07 + + Density Fitting: + Coulomb NONE + Exchange NONE + + ------------------------------------------------------------ + SCF + ------------------------------------------------------------ + + Homogeneous Electric Field: + ----------------------------- + Field Strength (au): -2.00e-02 + + Electric Field Vector: 0.000 1.000 0.000 + + Cycle E/a.u. abs(dE)/a.u. rmsd(P)/a.u. [F,P]/a.u. time/min Mode + 1 -673.5879406299 inf inf 1.97e-02 0:00 + 2 -673.5909826804 3.04e-03 1.42e-03 9.28e-03 0:00:083 DDL + 3 -673.5920399616 1.06e-03 5.47e-04 7.26e-03 0:00:077 -DL + 4 -673.5930195025 9.80e-04 1.04e-03 8.67e-04 0:00:083 -DL + 5 -673.5930412610 2.18e-05 1.47e-04 3.46e-04 0:00:072 -DL + 6 -673.5930438861 2.63e-06 5.55e-05 2.06e-04 0:00:137 -DL + 7 -673.5930445875 7.01e-07 2.99e-05 5.58e-05 0:00:090 -DL + 8 -673.5930447090 1.21e-07 1.38e-05 3.46e-05 0:00:081 -D- + 9 -673.5930447271 1.81e-08 4.85e-06 1.40e-05 0:00:072 -D- + 10 -673.5930447304 3.26e-09 1.96e-06 8.28e-06 0:00:068 -D- + 11 -673.5930447288 1.57e-09 9.60e-07 4.20e-06 0:00:130 -D- + 12 -673.5930447287 1.54e-10 5.17e-07 1.68e-06 0:00:062 -D- + 13 -673.5930447289 1.86e-10 1.89e-07 7.18e-07 0:00:054 -D- + 14 -673.5930447279 9.76e-10 1.09e-07 2.13e-07 0:00:050 -D- + Converged after 14 cycles. Loop exited. + + + ------------------------------------------------------------ + Final SCF Results + ------------------------------------------------------------ + +Energy components as stored: +Nuclear Repulsion: 957.1063341336 +One-Particle Energy (including ECPs): -2824.9800633452 +Two-Particle Energy (HF): 1194.2806844837 +PCM Solvation Energy: 0.0000000000 +---------------------------------------------------------------------------------------------------- +Derived energy components: +Total Energy (HF): -673.5930447279 +---------------------------------------------------------------------------------------------------- + + Orbital Energies: + ------------------- + # Occ. Hartree eV + --- ------ --------- -------- + 45 2.00 -0.4457153197 -12.1285317212 + 46 2.00 -0.4368701923 -11.8878435418 + 47 2.00 -0.4185938824 -11.3905198149 + 48 2.00 -0.4166974248 -11.3389145743 + 49 2.00 -0.3764434750 -10.2435487983 + 50 2.00 -0.3376396681 -9.1876434197 + 51 2.00 -0.3302035132 -8.9852953368 + 52 2.00 -0.3081267658 -8.3845564360 + 53 2.00 -0.2468617478 -6.7174503696 + 54 2.00 -0.2371418623 -6.4529588104 + 55 0.00 +0.2391079728 +6.5064594025 + 56 0.00 +0.2965633164 +8.0698989499 + 57 0.00 +0.3202800992 +8.7152654852 + 58 0.00 +0.3507550381 +9.5445308196 + 59 0.00 +0.5129294020 +13.9575200752 + 60 0.00 +0.5218556827 +14.2004165465 + 61 0.00 +0.5469907801 +14.8843773912 + 62 0.00 +0.5563362073 +15.1386794191 + 63 0.00 +0.5670474961 +15.4301484360 + 64 0.00 +0.5996195627 +16.3164795201 + + Additional Analysis: + ---------------------- + + -/ = 2.009 + = 0.000 + S*(S+1) = 0.000 + C = 0.000 + + + ------------------------------------------------------------ + Main SCF Options + ------------------------------------------------------------ + + SCF Mode: RESTRICTED + Method: HF + Basis Set: STO-3G + Basis Functions: 87 + Caching Threshold: -1 + Integral Threshold: 3.8e-11 + + Energy Threshold: 5.0e-08 + RMSD[D] Threshold: 1.0e-08 + DIIS Threshold: 5.0e-07 + + Density Fitting: + Coulomb NONE + Exchange NONE + + ------------------------------------------------------------ + SCF + ------------------------------------------------------------ + + Homogeneous Electric Field: + ----------------------------- + Field Strength (au): 1.00e-02 + + Electric Field Vector: 0.000 0.000 1.000 + + Cycle E/a.u. abs(dE)/a.u. rmsd(P)/a.u. [F,P]/a.u. time/min Mode + 1 -673.5831684863 inf inf 1.51e-02 0:00 + 2 -673.5845784007 1.41e-03 1.03e-03 7.95e-03 0:00:085 DDL + 3 -673.5851325779 5.54e-04 3.99e-04 5.44e-03 0:00:076 -DL + 4 -673.5856518132 5.19e-04 7.74e-04 6.42e-04 0:00:080 -DL + 5 -673.5856635040 1.17e-05 1.13e-04 2.27e-04 0:00:066 -DL + 6 -673.5856651542 1.65e-06 3.85e-05 1.41e-04 0:00:132 -DL + 7 -673.5856654233 2.69e-07 1.82e-05 5.21e-05 0:00:085 -DL + 8 -673.5856654715 4.83e-08 8.20e-06 2.88e-05 0:00:077 -D- + 9 -673.5856654788 7.22e-09 3.81e-06 6.65e-06 0:00:070 -D- + 10 -673.5856654777 1.05e-09 1.30e-06 2.05e-06 0:00:065 -D- + 11 -673.5856654810 3.26e-09 3.71e-07 1.17e-06 0:00:130 -D- + 12 -673.5856654798 1.18e-09 1.50e-07 5.87e-07 0:00:058 -D- + 13 -673.5856654810 1.23e-09 6.05e-08 2.93e-07 0:00:049 -D- + Converged after 13 cycles. Loop exited. + + + ------------------------------------------------------------ + Final SCF Results + ------------------------------------------------------------ + +Energy components as stored: +Nuclear Repulsion: 957.1063341336 +One-Particle Energy (including ECPs): -2824.4930578565 +Two-Particle Energy (HF): 1193.8010582419 +PCM Solvation Energy: 0.0000000000 +---------------------------------------------------------------------------------------------------- +Derived energy components: +Total Energy (HF): -673.5856654810 +---------------------------------------------------------------------------------------------------- + + Orbital Energies: + ------------------- + # Occ. Hartree eV + --- ------ --------- -------- + 45 2.00 -0.4694793704 -12.7751844814 + 46 2.00 -0.4609023727 -12.5417924845 + 47 2.00 -0.4520251705 -12.3002315081 + 48 2.00 -0.4208430330 -11.4517223188 + 49 2.00 -0.3696129044 -10.0576795038 + 50 2.00 -0.3653165213 -9.9407689635 + 51 2.00 -0.3053592370 -8.3092481411 + 52 2.00 -0.2939621402 -7.9991173397 + 53 2.00 -0.2906107933 -7.9079225425 + 54 2.00 -0.2644988668 -7.1973808254 + 55 0.00 +0.1987411068 +5.4080210193 + 56 0.00 +0.2408721125 +6.5544640892 + 57 0.00 +0.3271615495 +8.9025192881 + 58 0.00 +0.3424684292 +9.3190407033 + 59 0.00 +0.4709217242 +12.8144329284 + 60 0.00 +0.5090821976 +13.8528323093 + 61 0.00 +0.5235925738 +14.2476797598 + 62 0.00 +0.5550770985 +15.1044173223 + 63 0.00 +0.5612663180 +15.2728345662 + 64 0.00 +0.5705267781 +15.5248245229 + + Additional Analysis: + ---------------------- + + -/ = 2.009 + = 0.000 + S*(S+1) = 0.000 + C = 0.000 + + + ------------------------------------------------------------ + Main SCF Options + ------------------------------------------------------------ + + SCF Mode: RESTRICTED + Method: HF + Basis Set: STO-3G + Basis Functions: 87 + Caching Threshold: -1 + Integral Threshold: 3.8e-11 + + Energy Threshold: 5.0e-08 + RMSD[D] Threshold: 1.0e-08 + DIIS Threshold: 5.0e-07 + + Density Fitting: + Coulomb NONE + Exchange NONE + + ------------------------------------------------------------ + SCF + ------------------------------------------------------------ + + Homogeneous Electric Field: + ----------------------------- + Field Strength (au): -1.00e-02 + + Electric Field Vector: 0.000 0.000 1.000 + + Cycle E/a.u. abs(dE)/a.u. rmsd(P)/a.u. [F,P]/a.u. time/min Mode + 1 -673.6010643128 inf inf 1.21e-02 0:00 + 2 -673.6022616786 1.20e-03 8.77e-04 7.00e-03 0:00:080 DDL + 3 -673.6027410645 4.79e-04 3.75e-04 4.73e-03 0:00:075 -DL + 4 -673.6031940403 4.53e-04 7.47e-04 5.49e-04 0:00:081 -DL + 5 -673.6032051639 1.11e-05 1.18e-04 3.57e-04 0:00:068 -DL + 6 -673.6032062616 1.10e-06 3.75e-05 1.08e-04 0:00:130 -DL + 7 -673.6032064316 1.70e-07 1.38e-05 4.39e-05 0:00:082 -D- + 8 -673.6032064645 3.28e-08 6.81e-06 2.32e-05 0:00:074 -D- + 9 -673.6032064708 6.38e-09 3.10e-06 1.14e-05 0:00:070 -D- + 10 -673.6032064714 6.05e-10 1.62e-06 5.05e-06 0:00:065 -D- + 11 -673.6032064735 2.09e-09 5.39e-07 2.60e-06 0:00:136 -D- + 12 -673.6032064737 1.98e-10 4.01e-07 7.28e-07 0:00:057 -D- + 13 -673.6032064733 4.38e-10 1.20e-07 2.25e-07 0:00:051 -D- + Converged after 13 cycles. Loop exited. + + + ------------------------------------------------------------ + Final SCF Results + ------------------------------------------------------------ + +Energy components as stored: +Nuclear Repulsion: 957.1063341336 +One-Particle Energy (including ECPs): -2825.1098844351 +Two-Particle Energy (HF): 1194.4003438282 +PCM Solvation Energy: 0.0000000000 +---------------------------------------------------------------------------------------------------- +Derived energy components: +Total Energy (HF): -673.6032064733 +---------------------------------------------------------------------------------------------------- + + Orbital Energies: + ------------------- + # Occ. Hartree eV + --- ------ --------- -------- + 45 2.00 -0.4324010999 -11.7662333431 + 46 2.00 -0.3868304030 -10.5261915080 + 47 2.00 -0.3742831612 -10.1847636657 + 48 2.00 -0.3659114740 -9.9569584516 + 49 2.00 -0.3634760710 -9.8906877582 + 50 2.00 -0.3509379908 -9.5495092165 + 51 2.00 -0.3236456372 -8.8068464401 + 52 2.00 -0.2804754889 -7.6321268619 + 53 2.00 -0.1932268490 -5.2579704200 + 54 2.00 -0.1827419384 -4.9726614695 + 55 0.00 +0.2928220736 +7.9680945457 + 56 0.00 +0.3049299490 +8.2975666199 + 57 0.00 +0.3492009760 +9.5022426357 + 58 0.00 +0.4044760721 +11.0063546251 + 59 0.00 +0.5430484180 +14.7771002524 + 60 0.00 +0.5605237236 +15.2526275426 + 61 0.00 +0.5756556068 +15.6643870607 + 62 0.00 +0.5842746617 +15.8989234944 + 63 0.00 +0.6067424072 +16.5103019935 + 64 0.00 +0.6250226723 +17.0077333475 + + Additional Analysis: + ---------------------- + + -/ = 2.009 + = 0.000 + S*(S+1) = 0.000 + C = 0.000 + + + ------------------------------------------------------------ + Main SCF Options + ------------------------------------------------------------ + + SCF Mode: RESTRICTED + Method: HF + Basis Set: STO-3G + Basis Functions: 87 + Caching Threshold: -1 + Integral Threshold: 3.8e-11 + + Energy Threshold: 5.0e-08 + RMSD[D] Threshold: 1.0e-08 + DIIS Threshold: 5.0e-07 + + Density Fitting: + Coulomb NONE + Exchange NONE + + ------------------------------------------------------------ + SCF + ------------------------------------------------------------ + + Homogeneous Electric Field: + ----------------------------- + Field Strength (au): 2.00e-02 + + Electric Field Vector: 0.000 0.000 1.000 + + Cycle E/a.u. abs(dE)/a.u. rmsd(P)/a.u. [F,P]/a.u. time/min Mode + 1 -673.5831894679 inf inf 2.14e-02 0:00 + 2 -673.5863209393 3.13e-03 1.45e-03 1.06e-02 0:00:083 DDL + 3 -673.5874553545 1.13e-03 6.04e-04 7.33e-03 0:00:078 -DL + 4 -673.5885332602 1.08e-03 1.14e-03 8.05e-04 0:00:082 -DL + 5 -673.5885624336 2.92e-05 1.89e-04 4.19e-04 0:00:070 -DL + 6 -673.5885654502 3.02e-06 6.23e-05 1.50e-04 0:00:133 -DL + 7 -673.5885658707 4.21e-07 2.16e-05 6.71e-05 0:00:090 -DL + 8 -673.5885659604 8.97e-08 1.07e-05 3.59e-05 0:00:083 -D- + 9 -673.5885659816 2.12e-08 5.95e-06 1.68e-05 0:00:074 -D- + 10 -673.5885659861 4.54e-09 2.18e-06 8.38e-06 0:00:066 -D- + 11 -673.5885659822 3.96e-09 1.12e-06 3.66e-06 0:00:129 -D- + 12 -673.5885659811 1.12e-09 4.59e-07 1.52e-06 0:00:059 -D- + 13 -673.5885659815 4.13e-10 2.54e-07 4.21e-07 0:00:056 -D- + Converged after 13 cycles. Loop exited. + + + ------------------------------------------------------------ + Final SCF Results + ------------------------------------------------------------ + +Energy components as stored: +Nuclear Repulsion: 957.1063341336 +One-Particle Energy (including ECPs): -2824.1997710713 +Two-Particle Energy (HF): 1193.5048709562 +PCM Solvation Energy: 0.0000000000 +---------------------------------------------------------------------------------------------------- +Derived energy components: +Total Energy (HF): -673.5885659815 +---------------------------------------------------------------------------------------------------- + + Orbital Energies: + ------------------- + # Occ. Hartree eV + --- ------ --------- -------- + 45 2.00 -0.4931336170 -13.4188493228 + 46 2.00 -0.4617821444 -12.5657322923 + 47 2.00 -0.4450176606 -12.1095474500 + 48 2.00 -0.4164479258 -11.3321253601 + 49 2.00 -0.4007653740 -10.9053813857 + 50 2.00 -0.3594016313 -9.7798166056 + 51 2.00 -0.3383227656 -9.2062314510 + 52 2.00 -0.3028994084 -8.2423127946 + 53 2.00 -0.2814916549 -7.6597781465 + 54 2.00 -0.2759753724 -7.5096724519 + 55 0.00 +0.1485517037 +4.0422977861 + 56 0.00 +0.1861554087 +5.0655467282 + 57 0.00 +0.3010475571 +8.1919213554 + 58 0.00 +0.3511345270 +9.5548572382 + 59 0.00 +0.4204812953 +11.4418789360 + 60 0.00 +0.4613038120 +12.5527162051 + 61 0.00 +0.4807996527 +13.0832250559 + 62 0.00 +0.5208362177 +14.1726754911 + 63 0.00 +0.5429523790 +14.7744868970 + 64 0.00 +0.5511175126 +14.9966715031 + + Additional Analysis: + ---------------------- + + -/ = 2.009 + = 0.000 + S*(S+1) = 0.000 + C = 0.000 + + + ------------------------------------------------------------ + Main SCF Options + ------------------------------------------------------------ + + SCF Mode: RESTRICTED + Method: HF + Basis Set: STO-3G + Basis Functions: 87 + Caching Threshold: -1 + Integral Threshold: 3.8e-11 + + Energy Threshold: 5.0e-08 + RMSD[D] Threshold: 1.0e-08 + DIIS Threshold: 5.0e-07 + + Density Fitting: + Coulomb NONE + Exchange NONE + + ------------------------------------------------------------ + SCF + ------------------------------------------------------------ + + Homogeneous Electric Field: + ----------------------------- + Field Strength (au): -2.00e-02 + + Electric Field Vector: 0.000 0.000 1.000 + + Cycle E/a.u. abs(dE)/a.u. rmsd(P)/a.u. [F,P]/a.u. time/min Mode + 1 -673.6130248235 inf inf 3.31e-02 0:00 + 2 -673.6193645896 6.34e-03 2.02e-03 1.40e-02 0:00:086 DDL + 3 -673.6214858473 2.12e-03 8.46e-04 9.79e-03 0:00:083 -DL + 4 -673.6234725706 1.99e-03 1.52e-03 1.32e-03 0:00:090 -DL + 5 -673.6235306708 5.81e-05 2.62e-04 8.87e-04 0:00:076 -DL + 6 -673.6235368401 6.17e-06 8.71e-05 2.70e-04 0:00:131 -DL + 7 -673.6235376910 8.51e-07 3.08e-05 9.90e-05 0:00:087 -DL + 8 -673.6235378766 1.86e-07 1.51e-05 5.50e-05 0:00:081 -DL + 9 -673.6235379191 4.25e-08 8.01e-06 2.57e-05 0:00:075 -D- + 10 -673.6235379297 1.06e-08 3.65e-06 1.15e-05 0:00:070 -D- + 11 -673.6235379219 7.85e-09 1.27e-06 5.74e-06 0:00:131 -D- + 12 -673.6235379229 1.09e-09 8.21e-07 1.88e-06 0:00:064 -D- + 13 -673.6235379218 1.11e-09 2.99e-07 5.65e-07 0:00:061 -D- + 14 -673.6235379218 6.32e-11 9.57e-08 1.79e-07 0:00:051 -D- + Converged after 14 cycles. Loop exited. + + + ------------------------------------------------------------ + Final SCF Results + ------------------------------------------------------------ + +Energy components as stored: +Nuclear Repulsion: 957.1063341336 +One-Particle Energy (including ECPs): -2825.4350827233 +Two-Particle Energy (HF): 1194.7052106679 +PCM Solvation Energy: 0.0000000000 +---------------------------------------------------------------------------------------------------- +Derived energy components: +Total Energy (HF): -673.6235379218 +---------------------------------------------------------------------------------------------------- + + Orbital Energies: + ------------------- + # Occ. Hartree eV + --- ------ --------- -------- + 45 2.00 -0.3889520582 -10.5839246874 + 46 2.00 -0.3777432860 -10.2789184570 + 47 2.00 -0.3717827649 -10.1167244145 + 48 2.00 -0.3360081783 -9.1432483214 + 49 2.00 -0.3280366037 -8.9263307257 + 50 2.00 -0.3133033002 -8.5254171140 + 51 2.00 -0.3117262135 -8.4825023988 + 52 2.00 -0.2418021396 -6.5797714162 + 53 2.00 -0.1433148279 -3.8997951363 + 54 2.00 -0.1358137991 -3.6956817443 + 55 0.00 +0.2875355153 +7.8242399662 + 56 0.00 +0.3381817546 +9.2023943469 + 57 0.00 +0.4028806977 +10.9629422756 + 58 0.00 +0.4427946041 +12.0490549985 + 59 0.00 +0.5424155448 +14.7598788940 + 60 0.00 +0.5587234171 +15.2036387083 + 61 0.00 +0.5842745927 +15.8989216147 + 62 0.00 +0.6194945618 +16.8573057995 + 63 0.00 +0.6236689233 +16.9708959603 + 64 0.00 +0.6351680417 +17.2838029135 + + Additional Analysis: + ---------------------- + + -/ = 2.009 + = 0.000 + S*(S+1) = 0.000 + C = 0.000 + + o----------------------------o + | Finite-Field Task Results: | + o----------------------------o + + Note that these results were obtained by numerical differentiation. + + Frequency / a.u. 0.000e+00 + Frequency / eV 0.000e+00 + Wavelength / nm inf + + + Dipole Moment Vector / a.u.: + ------------------------------ + x y z + -0.47507788 0.37562467 -0.87796752 + + + + Polarizability Tensor / a.u.: + ------------------------------- + x y z + x 95.11494744 -2.27753118 -3.77505200 + y -2.27762335 49.99629545 30.41869029 + z -3.77539073 30.41895776 77.25979843 + + Isotropic Polarizability / a.u.: 74.12368044 + + + Time taken for task 2: 18.347744061 s. + + +o------------------------------------------------------------------------------o +| Cleanup | +o------------------------------------------------------------------------------o + + All clean and shiny + + Final Timings: + ---------------- + Active System - HF Pot. 0:21.106 min + Active System - 1e-Int Pot. 0:00.055 min + Active System - Coul./XC Pot. 0:21.110 min + Tech. - DIIS/Damping 0:00.152 min + Tech. - Fock Matrix Solving 0:00.258 min + Tech. - Libint Initializations 0:03.246 min + + Program ended: + ---------------- + Time: 2026-06-20 13:50:25 + On: HOSTNAME UNKNOWN + Time taken for the entire run: 23.655796751 s. + + diff --git a/Serenity/Serenity1.6.3/Trp_polar_numerical/trp_polar.xyz b/Serenity/Serenity1.6.3/Trp_polar_numerical/trp_polar.xyz new file mode 100644 index 0000000..6853ccd --- /dev/null +++ b/Serenity/Serenity1.6.3/Trp_polar_numerical/trp_polar.xyz @@ -0,0 +1,29 @@ +27 + +N -0.0699826875 0.3321987191 0.2821283177 +C 1.3728035449 0.0970713322 -0.0129587739 +C 2.0969275417 -0.0523593054 1.3682652221 +O 3.1382490088 -0.6563684788 1.5380162924 +C 1.9529664597 1.3136139853 -0.7956021969 +H 1.8442727348 2.2050605044 -0.1801631789 +H 1.3455899915 1.4594935008 -1.6885689523 +C 3.4053646872 1.1270611844 -1.1918075237 +C 4.4845249667 1.6235038050 -0.5598918002 +N 5.6509089647 1.2379326369 -1.2284610654 +H 6.6009314349 1.4112351003 -0.9028629397 +C 5.2921619642 0.4356274269 -2.3131617003 +C 3.8942019475 0.3557998019 -2.3263315791 +C 3.2659168792 -0.3832607567 -3.3431309548 +H 2.1864306677 -0.4577058843 -3.3815918670 +C 4.0381762333 -1.0087512639 -4.2870993776 +H 3.5696890585 -1.5824763141 -5.0755609734 +C 5.4445159165 -0.9194874753 -4.2519002882 +H 6.0229926396 -1.4277973542 -5.0130007062 +C 6.0869576238 -0.2024044961 -3.2767702726 +H 7.1656650647 -0.1287762497 -3.2458650647 +H 4.5457621618 2.2425310766 0.3253979653 +H -0.5159777859 0.7478905868 -0.5487661007 +H 1.5420526570 -0.8143939718 -0.5935463196 +H -0.5302278747 -0.5823989653 0.4084507634 +O 1.4575846656 0.5996887308 2.4093500287 +H 0.5990015339 0.8842421241 2.0047830456 diff --git a/Serenity/Serenity1.6.3/Trp_polar_numerical/trp_polar/trp_polar.FockMatrix.res.h5 b/Serenity/Serenity1.6.3/Trp_polar_numerical/trp_polar/trp_polar.FockMatrix.res.h5 new file mode 100644 index 0000000000000000000000000000000000000000..64f973d890576e87e1259c0da1d4f02b633cb79b GIT binary patch literal 66696 zcmeGEX*gAX8$S#yAu<=4lDRTuF5~)UsE{H=hRh|Dd6pqV$&fkoJY~of%FsGZDMKYi zGRs&}6r#xOx~|{)9nYKRIgaPW{pP;^j-$QS{;p;1_I5gb&d;#!si~f!p<<&V`Onwh zy(D``=>NM*JZ%5-6}D&Bf0u~o#BuX~cK&yige2^r=MQ)PZ)XfEJFTSspErE@pLb2v)60MA zjQB9lI9l1Cw{UZ@_4?lmQJ1HP6aN3)?jj-oZ~gx7;Xf66^uJfwwflcpHu&dy|KGNx zJC*;RGa0xL$^UBi6p7S65~*#{|9vCb&gy@T@812t3-0~rH-&W9Kc|y~ef{Sp{<~rP zXZb(hGud~-j)dg;|L5WV+xK-ZXsPbn`5zO%hg|=>kN?|W`2S%q!0=BW4EyJO5&e>y z|2EpU(WBfB*T}?=5x^k(2Z=lf#FdK%dnsB%1xtHP4Nta0c@BJ6(s z<%oe%01V>hlE$(R(456p`sibYNXAfv?Ng&Kj=Mj<5_>!eJKJw`+;4RP(~c0nCykT9 zgLh+R{e7O`988TPtqd&~2ySK+>w8BO`b{rkTNwez=1Vv5yODQhpiU%C-i!tB0jfdZw4{{c%!Uxyth54=W@$Vna0|q$0 z;^(?6>Md=#u-*G9-#sBU!IL=T>0hK&U_X6SvR^wF;pnE9$52Ed7J0EE>D=@Ue2BSI zZ97T`<1AX1cBgU1C*KMLW6_EDpiZib8iOfzLCGk?xiA=wp^Qs{kE{s#5eA)&J`6mQJs!>`J? 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given here have not necessarily been +# used, e.g. a functional might not have been needed. +# in a HF calculations. +#======================================================= ++system +NAME trp_polar +IDENTIFIER 1781977802317327514 +PATH ./trp_polar/ +CHARGE 0 +IGNORECHARGE false +SPIN 0 +GEOMETRY trp_polar.xyz +SCFMODE RESTRICTED +METHOD HF ++dft +FUNCTIONAL BP86 +DISPERSION NONE +-dft ++customfunc +IMPL LIBXC +MIXINGFACTORS { 1 } +HFEXCHANGERATIO 0 +HFCORRELRATIO 0 +LREXCHANGERATIO 0 +MU 0 +SSSCALING 1 +OSSCALING 1 +-customfunc ++scf +INITIALGUESS ATOMSCF +MAXCYCLES 100 +WRITERESTART 5 +ENERGYTHRESHOLD 5e-08 +RMSDTHRESHOLD 1e-08 +DAMPING SERIES +SERIESDAMPINGSTART 0.7 +SERIESDAMPINGEND 0.2 +SERIESDAMPINGSTEP 0.05 +SERIESDAMPINGINITIALSTEPS 2 +STATICDAMPINGFACTOR 0.7 +ENDDAMPERR 0.05 +USELEVELSHIFT true +USEOFFDIAGLEVELSHIFT false +MINIMUMLEVELSHIFT 0 +DIISFLUSH 1000 +DIISSTARTERROR 0.05 +DIISMAXSTORE 10 +DIISTHRESHOLD 5e-07 +CANORTHTHRESHOLD 1e-07 +USEADIIS false +ALLOWNOTCONVERGED false +ROHF NONE +SUHFLAMBDA 0.01 +DEGENERACYTHRESHOLD 0 +BREAKUNRESTRICTEDSYMMETRY true +-scf ++basis +LABEL STO-3G +AUXJLABEL RI_J_WEIGEND +MAKESPHERICALBASIS true +INTEGRALTHRESHOLD 0 +INTEGRALINCREMENTTHRESHOLDSTART 1e-08 +INTEGRALINCREMENTTHRESHOLDEND 0 +INCREMENTALSTEPS 5 +BASISLIBPATH /home/eric/data/spack/opt/spack/linux-zen/serenity-1.6.3-vu2kaq4mij3tqh2j4tdegq2njom5624d/share/serenity/data/basis/ +FIRSTECP 37 +DENSFITJ RI +DENSFITK NONE +DENSFITLRK NONE +DENSFITCORR RI +CDTHRESHOLD 1e-06 +EXTENDSPHERICALACDSHELLS SIMPLE +INTCONDITION -1 +SECONDCD 1e-08 +CDOFFSET 0.01 +-basis ++grid +GRIDTYPE SSF +RADIALGRIDTYPE AHLRICHS +SPHERICALGRIDTYPE LEBEDEV +BLOCKSIZE 128 +ACCURACY 4 +SMALLGRIDACCURACY 2 +BLOCKAVETHRESHOLD 1e-11 +BASFUNCRADIALTHRESHOLD 1e-09 +WEIGHTTHRESHOLD 1e-14 +SMOOTHING 3 +GRIDPOINTSORTING true +-grid ++efield +USE false +ANALYTICAL false +POS1 { 0 0 0 } +POS2 { 0 0 1 } +DISTANCE 50 +NRINGS 50 +RADIUS 1 +FIELDSTRENGTH 0.001 +-efield ++pcm +USE false +CAVITY DELLEY +SCALING true +RADIITYPE BONDI +MINRADIUS 0.377 +SOLVERTYPE CPCM +SOLVENT H2O +CORRECTION 0 +PROBERADIUS 1 +EPS 1 +PATCHLEVEL 0 +MINDISTANCE 0.2 +OVERLAPFACTOR 0.7 +CACHESIZE 128 +LLARGE 7 +LSMALL 4 +ALPHA 50 +PROJECTIONCUTOFF 5 +ONECAVITY false +CONNECTIVITYFACTOR 2 +NUMBERDENSITY 1 +TEMPERATURE 298.15 +CAVITYFORMATION false +CAVITYPROBERADIUS 5 +SAVECHARGES false +-pcm ++extcharges +-extcharges +-system diff --git a/Serenity/Serenity1.6.3/Trp_polar_numerical/trp_polar/trp_polar.xyz b/Serenity/Serenity1.6.3/Trp_polar_numerical/trp_polar/trp_polar.xyz new file mode 100644 index 0000000..01e44d2 --- /dev/null +++ b/Serenity/Serenity1.6.3/Trp_polar_numerical/trp_polar/trp_polar.xyz @@ -0,0 +1,29 @@ +27 +ID: 1781977802317327514 +N -0.069982687500 0.332198719100 0.282128317700 +C 1.372803544900 0.097071332200 -0.012958773900 +C 2.096927541700 -0.052359305400 1.368265222100 +O 3.138249008800 -0.656368478800 1.538016292400 +C 1.952966459700 1.313613985300 -0.795602196900 +H 1.844272734800 2.205060504400 -0.180163178900 +H 1.345589991500 1.459493500800 -1.688568952300 +C 3.405364687200 1.127061184400 -1.191807523700 +C 4.484524966700 1.623503805000 -0.559891800200 +N 5.650908964700 1.237932636900 -1.228461065400 +H 6.600931434900 1.411235100300 -0.902862939700 +C 5.292161964200 0.435627426900 -2.313161700300 +C 3.894201947500 0.355799801900 -2.326331579100 +C 3.265916879200 -0.383260756700 -3.343130954800 +H 2.186430667700 -0.457705884300 -3.381591867000 +C 4.038176233300 -1.008751263900 -4.287099377600 +H 3.569689058500 -1.582476314100 -5.075560973400 +C 5.444515916500 -0.919487475300 -4.251900288200 +H 6.022992639600 -1.427797354200 -5.013000706200 +C 6.086957623800 -0.202404496100 -3.276770272600 +H 7.165665064700 -0.128776249700 -3.245865064700 +H 4.545762161800 2.242531076600 0.325397965300 +H -0.515977785900 0.747890586800 -0.548766100700 +H 1.542052657000 -0.814393971800 -0.593546319600 +H -0.530227874700 -0.582398965300 0.408450763400 +O 1.457584665600 0.599688730800 2.409350028700 +H 0.599001533900 0.884242124100 2.004783045600 diff --git a/regressionfiles.yaml b/regressionfiles.yaml index 587bcee..208c960 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -1117,6 +1117,9 @@ regressions: - loc_entry: QChem/QChem5.4/fsm_ring_closing_10_3_cg.out - loc_entry: QChem/QChem5.4/fsm_ring_closing_4_3_cg.out - loc_entry: QChem/QChem6.1/td_bnparaben+h.out + - loc_entry: Serenity/Serenity1.6.3/Trp_polar_numerical/Trp_polar.out + tests: + - ReferencePolarTest - loc_entry: Turbomole/Turbomole7.2/au2_n22_cl_+_bp86-d3bj-deftzvp - loc_entry: Turbomole/Turbomole7.2/dvb_gopt_b3-lyp_Gaussian - loc_entry: Turbomole/Turbomole7.4/benzene_cubes