[molpro-user] PNO-LMP2 optimizations fail with basis set errors
Matthias Heger
heger at ualberta.ca
Tue Oct 24 20:32:59 CEST 2017
Hello,
I'm trying to use PNO-LMP2 for geometry optimizations, which consistently fails with an error message:
? Error
? Cannot find basis set data
? The problem occurs in index_basis_set
In the log file, the last lines are:
Looking for basis set CC-PVDZ-JKFIT
The list of defined basis sets is ORBITAL
JKFIT MP2FIT CC-PVDZ-MP2FIT
MINAO-AUTO-PP
Even if I explicitly define the basis sets in a basis block in the input, this keeps happening. I'm attaching my input and output files below. What's interesting is that the optimization actually seems to make one successful step - the error occurs at the start of the second step. So in principle it seems to work, but apparently the program gets confused somewhere along the way.
I hope there's an easy way around these problems.
Best,
Matthias
--
Dr. Matthias Heger
Department of Chemistry, University of Alberta
11227 Saskatchewan Drive NW
Edmonton, AB T6G 2G2, Canada
Office: CCIS 4-151
Lab: CCIS 4-108
Email: heger at ualberta.ca
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***,L-Arginine monomer
memory,100,m
basis={
set,orbital
default,vdz
set,jkfit
default,vdz/jkfit
set,mp2fit
default,vdz/mp2fit
}
symmetry,nosym
orient,mass
geomtyp=xyz
geometry=L-Arg_0.xyz
df-hf
pno-lmp2
optg
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Running default procedure: PNO-LMP2
PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh
Orbitals from record 2100.2
Number of closed-shell orbitals: 47 ( 47 )
Number of occupied orbitals: 47 ( 47 )
Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED
Screening thresholds: THRAO_SCFGRD= 1.00D-10 THROV_SCFGRD= 1.00D-12
Time for 2-index basis decomposition 0.14 sec
Time for 3-index base integrals 1.36 sec
Time for 3-index fitting coeffs 0.58 sec
Time for 3-index gradient 3.68 sec
Time for 2-index gradient 0.31 sec
SCF GRADIENT FOR STATE 1.1
Atom dE/dx dE/dy dE/dz
1 0.005428871 0.003475085 0.006542014
2 0.001380449 0.025871249 0.000248967
3 0.001258065 -0.001977270 -0.002470559
4 -0.007797724 0.004900037 0.001058132
5 0.019189202 -0.008699748 -0.004725603
6 -0.017647836 0.001456665 -0.030512906
7 0.025112381 -0.005004677 0.006894383
8 0.038174417 -0.004117418 0.043429678
9 -0.026774097 0.003677466 0.014198536
10 -0.042698859 0.017606934 0.011551182
11 0.012029079 0.005201696 0.004552771
12 0.051121850 -0.063228293 -0.014118890
13 0.000031843 -0.012491439 0.000538763
14 0.000197581 0.005543351 -0.009953092
15 -0.001110418 0.003190910 0.000619371
16 0.001449390 -0.005752908 0.003467345
17 -0.000679372 -0.002986049 0.004735785
18 0.001378672 0.001819698 -0.001388901
19 0.003139987 -0.003241071 -0.001819816
20 -0.000171489 0.004153349 0.002459026
21 -0.001591448 -0.000312769 0.002846420
22 -0.014797243 0.003681662 -0.016349111
23 -0.011525445 0.004887542 0.004973645
24 0.006295898 -0.002399044 -0.014309482
25 -0.012657289 -0.001213112 -0.012152041
26 -0.028736464 0.025958156 -0.000315617
Nuclear force contribution to virial = 0.772624178
Reading points 1 to 1 from record 700.2, wavefunction type=PNO-LMP2
Making model hessian for cartesian coordinates
No hessian update for point 1
Entering Rational Function Geometry Optimization
step scaled: scalefactor = 0.8378
Optimization point 1
Variable Last Current Next Gradient Hessian
E(PNO-LMP2) / Hartree 0.00000000 -604.76708970 -604.78288731
GX1 / ANGSTROM 0.00000000 -1.90322831 -1.91694081 0.01025908 -0.00000000
GY1 / ANGSTROM 0.00000000 -0.61458943 -0.62427024 0.00656696 -0.00000000
GZ1 / ANGSTROM 0.00000000 -2.41412581 -2.40937359 0.01236261 -0.00000000
GX2 / ANGSTROM 0.00000000 -0.71963699 -0.72169529 0.00260867 -0.00000000
GY2 / ANGSTROM 0.00000000 0.06951403 0.04573398 0.04888958 -0.00000000
GZ2 / ANGSTROM 0.00000000 -1.89559953 -1.90259419 0.00047048 0.00000000
GX3 / ANGSTROM 0.00000000 -0.14788766 -0.14369775 0.00237740 0.00817600
GY3 / ANGSTROM 0.00000000 -0.71770804 -0.71640881 -0.00373650 0.01574646
GZ3 / ANGSTROM 0.00000000 -0.70790526 -0.70982938 -0.00466868 0.02074364
GX4 / ANGSTROM 0.00000000 1.00914961 1.01254684 -0.01473556 0.02564094
GY4 / ANGSTROM 0.00000000 0.03203790 0.02814010 0.00925973 0.03682841
GZ4 / ANGSTROM 0.00000000 -0.02536938 -0.02036263 0.00199958 0.05509277
GX5 / ANGSTROM 0.00000000 1.15263446 1.14804008 0.03626234 0.06165758
GY5 / ANGSTROM 0.00000000 -0.25354769 -0.25005957 -0.01644014 0.08176935
GZ5 / ANGSTROM 0.00000000 1.46906042 1.47538054 -0.00893010 0.08733626
GX6 / ANGSTROM 0.00000000 -0.12421855 -0.10290448 -0.03334958 0.09901900
GY6 / ANGSTROM 0.00000000 0.02845933 0.02702732 0.00275270 0.10075783
GZ6 / ANGSTROM 0.00000000 2.14034386 2.17290557 -0.05766104 0.12276706
GX7 / ANGSTROM 0.00000000 -0.27296079 -0.29054511 0.04745552 0.12532724
GY7 / ANGSTROM 0.00000000 0.13590279 0.14184742 -0.00945747 0.14018989
GZ7 / ANGSTROM 0.00000000 3.55248416 3.55304951 0.01302850 0.14766970
GX8 / ANGSTROM 0.00000000 0.88207130 0.85546429 0.07213919 0.15985935
GY8 / ANGSTROM 0.00000000 0.02987042 0.02713906 -0.00778079 0.17506946
GZ8 / ANGSTROM 0.00000000 4.36082789 4.32851627 0.08207020 0.20080650
GX9 / ANGSTROM 0.00000000 -1.43150059 -1.41916816 -0.05059571 0.20387284
GY9 / ANGSTROM 0.00000000 0.35023731 0.35921328 0.00694940 0.21863667
GZ9 / ANGSTROM 0.00000000 4.07938873 4.10009468 0.02683134 0.22251946
GX10 / ANGSTROM 0.00000000 0.28439213 0.28660689 -0.08068915 0.24819878
GY10 / ANGSTROM 0.00000000 0.17147479 0.19021632 0.03327228 0.26001853
GZ10 / ANGSTROM 0.00000000 -3.02581806 -3.02876514 0.02182857 0.26262227
GX11 / ANGSTROM 0.00000000 0.23524104 0.25458449 0.02273167 0.29638278
GY11 / ANGSTROM 0.00000000 1.37050562 1.36163003 0.00982978 0.31515508
GZ11 / ANGSTROM 0.00000000 -3.66116468 -3.68944315 0.00860349 0.32481745
GX12 / ANGSTROM 0.00000000 1.07260502 1.06334184 0.09660629 0.36104060
GY12 / ANGSTROM 0.00000000 -0.71219821 -0.66073532 -0.11948416 0.37088069
GZ12 / ANGSTROM 0.00000000 -3.33726278 -3.33335770 -0.02668084 0.42527547
GX13 / ANGSTROM 0.00000000 -1.71340967 -1.71562265 0.00006017 0.43642693
GY13 / ANGSTROM 0.00000000 -1.60874803 -1.60562373 -0.02360540 0.47184729
GZ13 / ANGSTROM 0.00000000 -2.53374873 -2.54267611 0.00101811 0.49064531
GX14 / ANGSTROM 0.00000000 -2.14939340 -2.17460674 0.00037337 0.51224553
GY14 / ANGSTROM 0.00000000 -0.25242190 -0.26464869 0.01047541 0.57828742
GZ14 / ANGSTROM 0.00000000 -3.33350424 -3.31846775 -0.01880862 0.62829247
GX15 / ANGSTROM 0.00000000 -1.01369931 -1.01554745 -0.00209839 0.68362844
GY15 / ANGSTROM 0.00000000 1.07290922 1.04569114 0.00602995 0.77480003
GZ15 / ANGSTROM 0.00000000 -1.56642266 -1.56574987 0.00117044 0.78687172
GX16 / ANGSTROM 0.00000000 0.19672480 0.20085944 0.00273895 0.83136892
GY16 / ANGSTROM 0.00000000 -1.71015827 -1.69836736 -0.01087142 0.83765555
GZ16 / ANGSTROM 0.00000000 -1.02530471 -1.04643145 0.00655233 0.89211311
GX17 / ANGSTROM 0.00000000 -0.96671910 -0.96911392 -0.00128383 0.96693025
GY17 / ANGSTROM 0.00000000 -0.91257836 -0.91223621 -0.00564282 1.17597402
GZ17 / ANGSTROM 0.00000000 -0.00791895 -0.02287550 0.00894934 1.33237345
GX18 / ANGSTROM 0.00000000 0.89582747 0.88839468 0.00260531 1.62697299
GY18 / ANGSTROM 0.00000000 1.11516018 1.10969946 0.00343873 2.08430949
GZ18 / ANGSTROM 0.00000000 -0.15602814 -0.14408292 -0.00262464 2.58836421
GX19 / ANGSTROM 0.00000000 1.94746980 1.95043422 0.00593371 2.96282485
GY19 / ANGSTROM 0.00000000 -0.24581608 -0.23473299 -0.00612474 3.26255930
GZ19 / ANGSTROM 0.00000000 -0.52288481 -0.51816274 -0.00343895 3.30880674
GX20 / ANGSTROM 0.00000000 1.91901640 1.92736738 -0.00032407 3.33749301
GY20 / ANGSTROM 0.00000000 0.40892226 0.40055718 0.00784869 3.69446914
GZ20 / ANGSTROM 0.00000000 1.88633695 1.88026280 0.00464689 4.16491968
GX21 / ANGSTROM 0.00000000 1.44852086 1.45348289 -0.00300740 4.23169185
GY21 / ANGSTROM 0.00000000 -1.29246302 -1.28948769 -0.00059105 4.29950493
GZ21 / ANGSTROM 0.00000000 1.65136408 1.63898532 0.00537895 4.46143210
GX22 / ANGSTROM 0.00000000 -0.94974310 -0.92363827 -0.02796274 4.64422296
GY22 / ANGSTROM 0.00000000 0.19804183 0.19400835 0.00695733 4.79129956
GZ22 / ANGSTROM 0.00000000 1.57509651 1.62278449 -0.03089534 4.94044879
GX23 / ANGSTROM 0.00000000 1.67682499 1.66741975 -0.02177993 5.01187872
GY23 / ANGSTROM 0.00000000 -0.45803848 -0.44274004 0.00923612 5.06795329
GZ23 / ANGSTROM 0.00000000 4.05654659 4.01121731 0.00939883 5.22184764
GX24 / ANGSTROM 0.00000000 0.89055838 0.85250978 0.01189752 5.27710597
GY24 / ANGSTROM 0.00000000 0.45861344 0.43662963 -0.00453354 5.80665537
GZ24 / ANGSTROM 0.00000000 5.24379611 5.23259264 -0.02704100 5.84938472
GX25 / ANGSTROM 0.00000000 -2.14301353 -2.13194293 -0.02391881 6.37422404
GY25 / ANGSTROM 0.00000000 0.41675615 0.44107490 -0.00229245 6.39791491
GZ25 / ANGSTROM 0.00000000 3.34199051 3.38053211 -0.02296403 7.19096908
GX26 / ANGSTROM 0.00000000 -0.54878905 -0.50879284 -0.05430405 7.97535043
GY26 / ANGSTROM 0.00000000 1.92412374 1.89496400 0.04905381 8.78318484
GZ26 / ANGSTROM 0.00000000 -3.45963070 -3.45960178 -0.00059643 10.69926672
Convergence: 0.00000000 (line search) 0.30000000 0.14146248 (total)
Geometry written to block 2 of record 700
Recomputing integrals since geometry changed
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 2 of record 700
Orientation using atomic masses
Molecule type: Asymmetric top
Rotational constants: 0.3276113 0.3059970 2.0900475 GHz (calculated with average atomic masses)
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 N 7.00 -3.650682697 -1.128632364 -4.544003199
2 C 6.00 -1.368451291 0.099279678 -3.592410513
3 C 6.00 -0.296779507 -1.356981816 -1.338823885
4 C 6.00 1.914902194 0.013470214 -0.042029633
5 C 6.00 2.167503579 -0.513221170 2.784644556
6 N 7.00 -0.184336268 0.052894532 4.106852256
7 C 6.00 -0.529839710 0.279118177 6.715380233
8 N 7.00 1.634676451 0.026585016 8.176733599
9 N 7.00 -2.653092046 0.728044754 7.752900133
10 C 6.00 0.537107632 0.336674038 -5.724706012
11 O 8.00 0.512464225 2.549542376 -6.975814680
12 O 8.00 1.975654305 -1.297293748 -6.301250631
13 H 1.00 -3.302969309 -2.989741142 -4.794379135
14 H 1.00 -4.129213960 -0.442765531 -6.261802798
15 H 1.00 -1.889615205 1.999032852 -2.957091155
16 H 1.00 0.320779121 -3.224388834 -1.973919023
17 H 1.00 -1.860146038 -1.698378724 -0.037097275
18 H 1.00 1.715291247 2.060800558 -0.277880369
19 H 1.00 3.676468192 -0.515077266 -0.985663304
20 H 1.00 3.662858905 0.691458637 3.545296769
21 H 1.00 2.711184782 -2.486797779 3.095082589
22 H 1.00 -1.731691043 0.394044856 3.069988400
23 H 1.00 3.152208118 -0.888551865 7.575155410
24 H 1.00 1.645963719 0.802439387 9.884241545
25 H 1.00 -3.999900982 0.904444946 6.395629828
26 H 1.00 -0.911536794 3.582783252 -6.539838514
Bond lengths in Bohr (Angstrom)
1- 2 2.760774677 1-13 1.909795432 1-14 1.910560375 2- 3 2.889261262 2-10 2.869528704
( 1.460939043) ( 1.010620220) ( 1.011025011) ( 1.528931216) ( 1.518489196)
2-15 2.069856187 3- 4 2.907120576 3-16 2.066865613 3-17 2.062803657 4- 5 2.886398837
( 1.095320724) ( 1.538381958) ( 1.093738181) ( 1.091588686) ( 1.527416486)
4-18 2.070514824 4-19 2.067104669 5- 6 2.756786328 5-20 2.065413463 5-21 2.070498890
( 1.095669260) ( 1.093864683) ( 1.458828500) ( 1.092969736) ( 1.095660828)
6- 7 2.641016466 6-22 1.893614797 7- 8 2.623824854 7- 9 2.405448628 8-23 1.871436397
( 1.397565727) ( 1.002057797) ( 1.388468318) ( 1.272908596) ( 0.990321493)
8-24 1.875542799 9-25 1.920206765 10-11 2.542177507 10-12 2.252037068 11-26 1.812578502
( 0.992494507) ( 1.016129660) ( 1.345262403) ( 1.191726695) ( 0.959175236)
Bond angles
1- 2- 3 110.56653643 1- 2-10 109.24616540 1- 2-15 107.81064838 2- 1-13 109.15417531
2- 1-14 110.93396439 2- 3- 4 113.11105067 2- 3-16 109.05897712 2- 3-17 107.12843612
2-10-11 115.54858369 2-10-12 123.66954095 3- 2-10 112.02304825 3- 2-15 108.45668760
3- 4- 5 114.67080517 3- 4-18 109.99738884 3- 4-19 108.91462718 4- 3-16 109.61349129
4- 3-17 111.90747042 4- 5- 6 110.95067785 4- 5-20 108.51727678 4- 5-21 110.10509555
5- 4-18 107.48279999 5- 4-19 109.01514239 5- 6- 7 127.07894728 5- 6-22 118.13101705
6- 5-20 108.73791317 6- 5-21 110.35543137 6- 7- 8 115.71776359 6- 7- 9 123.88140956
7- 6-22 114.73927665 7- 8-23 122.47775841 7- 8-24 118.17764156 7- 9-25 109.35230041
8- 7- 9 120.39136709 10- 2-15 108.62385830 10-11-26 112.67102026 11-10-12 120.78137129
13- 1-14 106.11485394 16- 3-17 105.71324059 18- 4-19 106.43864788 20- 5-21 108.09729330
23- 8-24 119.34439727
NUCLEAR CHARGE: 94
NUMBER OF PRIMITIVE AOS: 422
NUMBER OF SYMMETRY AOS: 410
NUMBER OF CONTRACTIONS: 238 ( 238A )
NUMBER OF CORE ORBITALS: 12 ( 12A )
NUMBER OF VALENCE ORBITALS: 62 ( 62A )
NUCLEAR REPULSION ENERGY 718.61258641
Basis set: JKFIT
Basis size: 1162
Attributes:
Sphericals: T
Basis set: MP2FIT
Basis size: 868
Attributes:
Sphericals: T
Eigenvalues of metric
1 0.160E-02 0.206E-02 0.348E-02 0.385E-02 0.423E-02 0.450E-02 0.492E-02 0.697E-02
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
Program * PNO-LMP2 Author: H.-J. Werner (2012)
Number of core orbitals: 12
Number of valence orbitals: 35
Number of external orbitals: 191
Basis set CC-PVDZ/MP2FIT generated. Number of basis functions: 868
iclose= 2 iweak= 3 rclose= 3.00 rweak= 5.00 thrclos= 1.0D-03 thrweak= 1.0D-04
Use_GA=T GA_ONLY=F Use_PAO=T PAO_pairdom=F PAO_trans=T Keep_Q=F Keep_W=F LOCFIT= 1 LOCRI=F EIJDIP=1 PROJECT_K=T
Threshold for small PAO norm: 0.00D+00
Threshold for redundancy check: 1.00D-06
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1)
Reference energy -603.828027108289
Basis set MINAO-AUTO-PP generated. Number of basis functions: 74
Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12
Orthogonalization method: Symmetric (Loewdin)
Localization functional: L = sum[A,i] <i|n_A|i>^4 -> max
Localization group 1: 35 orbitals, occupancy 2.000
Iterative localization: IB/PM, 8 iter; Final gradient 0.14E-08
Summary of localized orbital composition: [THRPRINT= 0.020]
ORB GRP ORB.ENERGY CENTERS/CHARGES
13 1 -1.215324 O 12 1.210 C 10 0.806
14 1 -1.073080 O 11 1.297 C 10 0.701
15 1 -1.017171 O 11 1.377 H 26 0.617
16 1 -0.975797 N 9 1.068 C 7 0.933
17 1 -0.904804 N 8 1.150 C 7 0.849
18 1 -0.903464 N 6 1.159 C 7 0.845
19 1 -0.853113 N 8 1.269 H 23 0.717
20 1 -0.844014 N 8 1.285 H 24 0.693
21 1 -0.840473 N 1 1.120 C 2 0.862
22 1 -0.840062 N 6 1.257 H 22 0.729
23 1 -0.839698 N 6 1.186 C 5 0.811
24 1 -0.829677 O 12 1.986
25 1 -0.821461 C 10 1.042 C 2 0.950
26 1 -0.816099 N 1 1.236 H 14 0.760
27 1 -0.813898 N 1 1.250 H 13 0.743
28 1 -0.747125 O 11 1.985 (other: 0.022)
29 1 -0.743375 N 9 1.197 H 25 0.774 C 7 0.022
30 1 -0.738408 C 2 1.023 C 3 0.959 (other: 0.022)
31 1 -0.731130 C 5 1.006 C 4 0.983
32 1 -0.719468 C 3 1.001 C 4 0.987
33 1 -0.709503 C 2 1.101 H 15 0.873 (other: 0.023)
34 1 -0.680430 C 5 1.111 H 21 0.876
35 1 -0.678864 C 5 1.123 H 20 0.865
36 1 -0.674438 C 3 1.114 H 17 0.871
37 1 -0.669280 C 4 1.102 H 18 0.881
38 1 -0.665370 C 3 1.129 H 16 0.857
39 1 -0.661918 C 4 1.130 H 19 0.856
40 1 -0.586384 O 11 1.856 C 10 0.119 O 12 0.021
41 1 -0.526016 O 12 1.448 C 10 0.562
42 1 -0.502478 O 12 1.864 C 10 0.091 C 2 0.020 (other: 0.024)
43 1 -0.491559 N 1 1.962 (other: 0.040)
44 1 -0.490768 N 9 1.945 C 7 0.032 (other: 0.027)
45 1 -0.443065 N 6 1.830 C 7 0.117 N 9 0.026 (other: 0.034)
46 1 -0.438462 N 8 1.864 C 7 0.105 N 9 0.024
47 1 -0.407740 N 9 1.378 C 7 0.621
CPU Time for LMOs: 0.27 sec. Elapsed time: 0.45 sec. Memory usage: 0.18 MW (max).
Number of PAOs deleted due to small norm: 6
CPU Time for PAOs: 0.01 sec. Elapsed time: 0.01 sec. Memory usage: 0.24 MW (max).
PAO domains selected using IBO charges. Threshold: 0.2000
Primary orbital domains
Orb. Atom Charge Totchg
13.1 12 O 1.210
10 C 0.806 2.016
14.1 11 O 1.297
10 C 0.701 1.998
15.1 11 O 1.377
26 H 0.617 1.995
16.1 9 N 1.068
7 C 0.933 2.002
17.1 8 N 1.150
7 C 0.849 1.999
18.1 6 N 1.159
7 C 0.845 2.004
19.1 8 N 1.269
23 H 0.717 1.985
20.1 8 N 1.285
24 H 0.693 1.977
21.1 1 N 1.120
2 C 0.862 1.982
22.1 6 N 1.257
22 H 0.729 1.986
23.1 6 N 1.186
5 C 0.811 1.997
24.1 12 O 1.986 1.986
25.1 10 C 1.042
2 C 0.950 1.991
26.1 1 N 1.236
14 H 0.760 1.996
27.1 1 N 1.250
13 H 0.743 1.993
28.1 11 O 1.985 1.985
29.1 9 N 1.197
25 H 0.774 1.971
30.1 2 C 1.023
3 C 0.959 1.982
31.1 5 C 1.006
4 C 0.983 1.989
32.1 3 C 1.001
4 C 0.987 1.988
33.1 2 C 1.101
15 H 0.873 1.974
34.1 5 C 1.111
21 H 0.876 1.987
35.1 5 C 1.123
20 H 0.865 1.988
36.1 3 C 1.114
17 H 0.871 1.985
37.1 4 C 1.102
18 H 0.881 1.984
38.1 3 C 1.129
16 H 0.857 1.986
39.1 4 C 1.130
19 H 0.856 1.986
40.1 11 O 1.856 1.856
41.1 12 O 1.448
10 C 0.562 2.010
42.1 12 O 1.864 1.864
43.1 1 N 1.962 1.962
44.1 9 N 1.945 1.945
45.1 6 N 1.830 1.830
46.1 8 N 1.864 1.864
47.1 9 N 1.378
7 C 0.621 1.999
Distance criteria for pair classes: RCLOSE= 3.0 RWEAK= 5.0 RDIST= 0.0 RVDIST=-1.0
Connectivity criteria for pair classes: ICLOSE= 2 IWEAK= 3 IDIST= 0 IVDIST= -1
Augmenting orbital domains by 2 shell(s) of neighboring atoms. Minimum radius: 5.00
Augmenting DF domains by 3 shell(s) of neighboring atoms. Minimum radius: 7.00
Generating LMO domains. Method=COEFF Threshold=1.00D-06
Fitting truncated LMOs to exact LMOs
Minimum LMO domain size: 156
Maximum LMO domain size: 238
Average LMO domain size: 209.3 (sparsity 12.08 %)
CPU time for Fitlmo: 0.02 sec.
PAO orbital domain sizes: 56 (min), 157 (max), 98.9 (average)
DF orbital domain sizes: 336 (min), 742 (max), 512.0 (average)
CPU Time for Domains: 0.02 sec. Elapsed time: 0.03 sec. Memory usage: 0.12 MW (max).
Loadbalancing method=GP_PAO2 Number of pairs= 35, Allowed imbalance=1.00200, gp_domains=PRIM
Processor: 0 1 2 3
Number of LMOs per processor: 10 7 7 11
Number of pairs per processor: 10 7 7 11
Weight per processor: 0.23 0.25 0.27 0.26
Number of residual matrices on current processor: 10
Number of amplitude matrices on current processor: 305
Threshold for block screening: 1.00D-05
Threshold for integral screening: 1.00D-10
CPU time for create_blocked_AO basis: 0.01 sec, 26 blocks.
CPU time for create_blocked_DF basis: 0.06 sec, 26 blocks.
CPU time for project LMOs: 0.05 sec.
CPU time for project PAOs: 0.00 sec.
Screening PAOs with threshold 1.00D-06
Minimum PAO vector length: 185
Maximum PAO vector length: 238
Average PAO vector length: 225.4 (sparsity 5.31 %)
CPU time for cut/fit of PAO vectors: 0.04 sec.
CPU Time for Block_basis: 0.11 sec. Elapsed time: 0.16 sec. Memory usage: 0.17 MW (max).
CPU Time for Orbitals(tot): 0.41 sec. Elapsed time: 0.67 sec. Memory usage: 0.17 MW (max).
Entering PAO integral transformation, para=T para_k=T distribute=F bb_usega=T locdf=T cutlmo=T cutpao=T
PAO pair domain sizes: 56 (min), 157 (max), 98.9 (average)
OSV pair domain sizes: 0 (min), 0 (max), 0.0 (average)
FIT pair domain sizes: 336 (min), 742 (max), 512.0 (average)
Transformed 3-index integrals will be stored in GA, length= 1.86 MW
Using dynamical task allocation in 3-index integral evaluation
Number of GA loads: 518 Number of cache reads 0 Number of buffer initializations: 0
CPU Time for PAO integrals: 1.46 sec. Elapsed time: 2.12 sec. Memory usage: 1.04 MW (max). Memory+GA: 1.60 MW (max)
Generating OSVs using PAO(PERT) amplitudes, throsv= 1.0D-09
Minimum OSV orbital domain size: 26
Maximim OSV orbital domain size: 70
Average OSV orbital domain size: 48.3
CPU Time for OSV_generate: 0.10 sec. Elapsed time: 0.19 sec. Memory usage: 0.39 MW (max). Memory+GA: 0.43 MW (max)
CPU time for transforming dipole integrals to PAO/LMO ba 0.01 sec
CPU time for transforming dipole integrals to OSV/LMO 0.01 sec
CPU time for distant pair energies: 0.00 sec
Distant pair energy (dipole approximation): -0.00003970 (thrdist=1.0D-06 hartree)
CPU Time for OSV_pairen_dip: 0.02 sec. Elapsed time: 0.02 sec. Memory usage: 0.22 MW (max). Memory+GA: 0.26 MW (max)
Number of strong pairs: 194
Number of close pairs: 113
Number of weak pairs: 234
Number of distant pairs: 89 (treated by noniterative multipole approximation, thrdist= 1.0D-06)
Number of very distant pairs: 0 (neglected)
Total number of pairs in LMP2: 541
Number of pairs per orbital (min, max, average):
Strong pairs: 6 18 10.1
Close pairs: 3 12 6.5
Weak pairs: 7 20 13.4
Distant pairs: 0 13 7.7
Loadbalancing method=GP_OSV2 Number of pairs= 541, Allowed imbalance=1.00200, gp_domains=PRIM
Processor: 0 1 2 3
Number of LMOs per processor: 28 32 26 28
Number of pairs per processor: 146 123 156 116
Weight per processor: 0.25 0.25 0.25 0.25
CPU Time for Distribute_pairs: 0.01 sec. Elapsed time: 0.01 sec. Memory usage: 0.22 MW (max). Memory+GA: 0.26 MW (max)
Number of residual matrices on current processor: 146
Number of amplitude matrices on current processor: 513
Minimum OSV pair domain size: 26
Maximim OSV pair domain size: 139
Average OSV pair domain size: 95.7
Total number of OSVs: 1691
Total number of OSV amplitudes: 5158046
CPU Time for OSV_pairdom: 1.23 sec. Elapsed time: 2.11 sec. Memory usage: 1.53 MW (max). Memory+GA: 1.57 MW (max)
Entering OSV integral transformation, para=T para_k=T distribute=F bb_usega=T locdf=T cutlmo=T cutpao=T
PAO pair domain sizes: 56 (min), 238 (max), 151.5 (average)
OSV pair domain sizes: 26 (min), 139 (max), 94.4 (average)
FIT pair domain sizes: 336 (min), 868 (max), 684.4 (average)
Transformed 3-index integrals will be stored in GA, length= 7.21 MW
Using dynamical task allocation in 3-index integral evaluation
Number of GA loads: 3549 Number of cache reads 17721 Number of buffer initializations: 0
CPU Time for OSV integrals: 13.72 sec. Elapsed time: 22.30 sec. Memory usage: 2.96 MW (max). Memory+GA: 7.44 MW (max)
CPU Time for OSV_smatrix: 0.20 sec. Elapsed time: 0.48 sec. Memory usage: 4.28 MW (max). Memory+GA: 4.31 MW (max)
nosvmx= 139 nosvt= 1691 lens= 1433580 lenr= 1312839 lent= 5029223 leng= 5158046 lenw= 1325383 lenosv= 19321
ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE VAR
1 0.56894019 -1.90752250 -605.73554961 -1.90752250 0.57D+00
Elapsed time for distribute_amplitudes: 0.00 sec
CPU Time for OSV-LMP2: 0.02 sec. Elapsed time: 0.03 sec. Memory usage: 4.36 MW (max).
OSV-LMP2 correlation energy -1.907562202066
OSV-LMP2 total energy -605.735589310354
OSV-LMP2 energy contributions
=============================
OSV-LMP2(SC) OSV-LMP2(SCV) OSV-LMP2 OSV-SCS-LMP2 AVDOM(OSV)
Strong pair energy: -1.86216536 -1.86216536 -1.86216536 -1.82405220 92.0
Close pair energy: -0.03719575 -0.03719575 -0.03719575 -0.03004017 99.0
Weak pair energy: -0.00816139 -0.00816139 -0.00816139 -0.00646206 97.3
Distant pair energy: -0.00003970 -0.00003970 -0.00003970 -0.00003044 0.0
Total correl. energy: -1.90756220 -1.90756220 -1.90756220 -1.86058487 95.7
Generating PNOs using OSV(SC) amplitudes, THRPNO=0.9970, THRPNO_OCC=1.0D-08, KEEP_DIAG=F
Minimum PNO domain size: 8
Maximim PNO domain size: 70
Average PNO domain size: 37.7
Total number of PNOs: 20395
Total number of PNO amplitudes: 823011
Local number of PNO amplitudes: 785341
Length of local PNO residual: 207925
Length of local W-matrix: 467097
CPU Time for PNO_generate: 0.71 sec. Elapsed time: 1.08 sec. Memory usage: 4.57 MW (max). Memory+GA: 5.03 MW (max)
Length of PNO overlap matrix for PNO-LMP2: 7626079 Number of blocks: 5795 number of pairs 541
CPU Time for PNO_SMAT: 1.17 sec. Elapsed time: 3.11 sec. Memory usage: 12.07 MW (max). Memory+GA: 12.57 MW (max)
ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE VAR
1 0.56890585 -1.94909057 -605.77711768 -1.94909057 0.40D-02
2 0.59880702 -1.96619507 -605.79422217 -0.01710449 0.13D-03
3 0.61162274 -1.96671212 -605.79473923 -0.00051706 0.64D-05
4 0.61354628 -1.96673615 -605.79476325 -0.00002402 0.38D-06
5 0.61404308 -1.96673751 -605.79476462 -0.00000136 0.26D-07
6 0.61413337 -1.96673760 -605.79476471 -0.00000009 0.21D-08
Elapsed time for distribute_amplitudes: 2.74 sec
PNO-LMP2 correlation energy -1.966777305403
!PNO-LMP2 total energy -605.794804413692
CPU Time for PNO-LMP2: 2.43 sec. Elapsed time: 4.28 sec. Memory usage: 10.88 MW (max). Memory+GA: 11.11 MW (max)
PNO-LMP2 energy contributions
=============================
OSV-LMP2(SC) PNO-LMP2 PNO-SCS-LMP2 %(PNO/OSV) AVDOM(PNO)
Strong pair energy: -1.86216536 -1.91626348 -1.87096147 102.91 45.4
Close pair energy: -0.03719575 -0.04138166 -0.03343237 111.25 38.2
Weak pair energy : -0.00816139 -0.00909246 -0.00719777 111.41 31.1
Distant pair energy: -0.00003970 -0.00003970 -0.00003961 100.00 0.0
Total correl. energy: -1.90756220 -1.96677731 -1.91163122 103.10 37.7
CPU Time for PNO-LMP2(tot): 21.43 sec. Elapsed time: 35.75 sec. Memory usage: 12.57 MW (max).
Max. memory usage (overall): 10.18 MW (local), 12.07 MW (max), 43.72 MW (tot)
Max. GA usage (overall): 4.48 MW (local), 4.48 MW (max), 17.49 MW (tot)
Max. memory+GA usage: 10.65 MW (local), 12.57 MW (max), 45.60 MW (tot)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 21.70 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700 960(1)
T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS
2 4 4.59 700 1000 520 2100
GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL PNO-LMP2 PNO-LMP2 HF INT
CPU TIMES * 93.55 22.44 21.20 41.78 0.66
REAL TIME * 151.79 SEC
DISK USED * 121.85 MB
SF USED * 160.61 MB
GA USED * 139.90 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
PROGRESS OF GEOMETRY OPTIMIZATION. TOTAL CPU: 29.5 SEC
1 -604.76708970 -605.79480441 -1.02771472 0.07832029 0.14146248 0.00196476 0.09149596 0.30000000 0.05883484
**********************************************************************************************************************************
Current geometry (xyz format, in Angstrom)
26
PNO-LMP2/VDZ ENERGY=-605.79480441
N -1.9318580875 -0.5972465268 -2.4045829392
C -0.7241532373 0.0525365429 -1.9010217758
C -0.1570489519 -0.7180838526 -0.7084750894
C 1.0133226019 0.0071281304 -0.0222411237
C 1.1469934988 -0.2715849473 1.4735704397
N -0.0975465523 0.0279905808 2.1732526226
C -0.2803790997 0.1477029785 3.5536261822
N 0.8650335249 0.0140681848 4.3269410804
N -1.4039558495 0.3852646923 4.1026580691
C 0.2842251186 0.1781602285 -3.0293839609
O 0.2711843891 1.3491597237 -3.6914421563
O 1.0454712350 -0.6864982874 -3.3344782344
H -1.7478560868 -1.5821028790 -2.5370761789
H -2.1850859266 -0.2343014288 -3.3136033402
H -0.9999413039 1.0578426290 -1.5648252499
H 0.1697490006 -1.7062730899 -1.0445529632
H -0.9843468922 -0.8987433164 -0.0196310325
H 0.9076930382 1.0905286915 -0.1470479588
H 1.9455031838 -0.2725671512 -0.5215905583
H 1.9383014593 0.3659041528 1.8760902559
H 1.4346972013 -1.3159567126 1.6378471721
H -0.9163714362 0.2085195580 1.6245678989
H 1.6680766999 -0.4702013976 4.0085996119
H 0.8710064898 0.4246326368 5.2305153726
H -2.1166564458 0.4786116542 3.3844215546
H -0.4823644986 1.8959272485 -3.4607335046
**********************************************************************************************************************************
PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh
Orbitals from record 2100.2
Number of closed-shell orbitals: 47 ( 47 )
Number of occupied orbitals: 47 ( 47 )
Number of electrons= 94 Singlet Space symmetry=1 Wavefunction type: CLOSED
Looking for basis set CC-PVDZ-JKFIT
The list of defined basis sets is ORBITAL
JKFIT MP2FIT CC-PVDZ-MP2FIT
MINAO-AUTO-PP
-------------- next part --------------
Primary working directories : /global/scratch/mheger/Molpro/L-Arg.11127445.yak.local
Secondary working directories : /global/scratch/mheger/Molpro/L-Arg.11127445.yak.local
Wavefunction directory : /home/mheger/wfu/
Main file repository : /global/scratch/mheger/Molpro/L-Arg.11127445.yak.local/
SHA1 : 65e4154a57ce1d0c3516fc3fc10aa01361012e88
NAME : 2015.1.20
ARCHNAME : linux/x86_64
FC : /opt/intel/composer_xe_2015.1.133/bin/intel64/ifort
BLASLIB : -Wl,-_start-group /opt/intel/mkl/lib/intel64/libmkl_intel_ilp64.a /opt/intel/mkl/lib/intel64/libmkl_intel_thread.a /opt/intel/mkl/lib/intel64/libmkl_core.a -Wl,-_end-group
id : ualberta
Nodes nprocs
n159 1
n158 2
n157 1
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=sf
***,L-Arginine monomer
memory,200,m
basis={
set,orbital
default,vdz
set,jkfit
default,vdz/jkfit
set,mp2fit
default,vdz/mp2fit
}
symmetry,nosym
orient,mass
geomtyp=xyz
geometry=L-Arg_0.xyz
Including file /home/mheger/Arg-Molpro/L-Arg_0.xyz
df-hf
pno-lmp2
optg
Variables initialized (889), CPU time= 0.04 sec
Commands initialized (702), CPU time= 0.03 sec, 572 directives.
Default parameters read. Elapsed time= 0.50 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2015.1 linked May 8 2017 10:10:27
**********************************************************************************************************************************
LABEL * L-Arginine monomer
64 bit mpp version DATE: 24-Oct-17 TIME: 13:11:37
**********************************************************************************************************************************
SHA1: 65e4154a57ce1d0c3516fc3fc10aa01361012e88
**********************************************************************************************************************************
Variable memory set to 200000000 words, buffer space 230000 words
SETTING BASIS = VDZ
SETTING GEOMTYP = XYZ
ZSYMEL=NOSYM
ZCENTRE=MASS
Recomputing integrals since basis changed
Using spherical harmonics
Library entry N S cc-pVDZ selected for orbital group 1
Library entry N P cc-pVDZ selected for orbital group 1
Library entry N D cc-pVDZ selected for orbital group 1
Library entry C S cc-pVDZ selected for orbital group 2
Library entry C P cc-pVDZ selected for orbital group 2
Library entry C D cc-pVDZ selected for orbital group 2
Library entry O S cc-pVDZ selected for orbital group 7
Library entry O P cc-pVDZ selected for orbital group 7
Library entry O D cc-pVDZ selected for orbital group 7
Library entry H S cc-pVDZ selected for orbital group 8
Library entry H P cc-pVDZ selected for orbital group 8
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Asymmetric top
Rotational constants: 0.3280661 0.3065750 2.0719901 GHz (calculated with average atomic masses)
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 N 7.00 -3.596580258 -1.161405696 -4.562036615
2 C 6.00 -1.359916824 0.131362469 -3.582163949
3 C 6.00 -0.279467183 -1.356271634 -1.337747070
4 C 6.00 1.907016384 0.060542860 -0.047941186
5 C 6.00 2.178163449 -0.479135690 2.776121862
6 N 7.00 -0.234739049 0.053780335 4.044663708
7 C 6.00 -0.515821144 0.256819058 6.713222115
8 N 7.00 1.666873174 0.056446905 8.240770384
9 N 7.00 -2.705144070 0.661852597 7.708927452
10 C 6.00 0.537423239 0.324040394 -5.717967432
11 O 8.00 0.444541134 2.589880265 -6.918598535
12 O 8.00 2.026929725 -1.345859563 -6.306512664
13 H 1.00 -3.237875010 -3.040093188 -4.788091175
14 H 1.00 -4.061764853 -0.477008254 -6.299410040
15 H 1.00 -1.915614062 2.027504576 -2.960109818
16 H 1.00 0.371755987 -3.231730753 -1.937545095
17 H 1.00 -1.826834338 -1.724523173 -0.014964640
18 H 1.00 1.692868580 2.107347333 -0.294850451
19 H 1.00 3.680184556 -0.464525065 -0.988109089
20 H 1.00 3.626415418 0.772751087 3.564660207
21 H 1.00 2.737307712 -2.442401135 3.120625842
22 H 1.00 -1.794754345 0.374244814 2.976501021
23 H 1.00 3.168739993 -0.865567280 7.665762063
24 H 1.00 1.682911432 0.866653795 9.909338496
25 H 1.00 -4.049708645 0.787554987 6.315446776
26 H 1.00 -1.037061007 3.636066904 -6.537754520
Bond lengths in Bohr (Angstrom)
1- 2 2.762980870 1-13 1.925937905 1-14 1.924386392 2- 3 2.901350337 2-10 2.863333829
( 1.462106510) ( 1.019162449) ( 1.018341424) ( 1.535328479) ( 1.515211010)
2-15 2.071498407 3- 4 2.907176107 3-16 2.073932543 3-17 2.068745433 4- 5 2.887924127
( 1.096189749) ( 1.538411344) ( 1.097477839) ( 1.094732938) ( 1.528223635)
4-18 2.072735395 4-19 2.074545102 5- 6 2.777642232 5-20 2.070373635 5-21 2.070202045
( 1.096844335) ( 1.097801991) ( 1.469864969) ( 1.095594546) ( 1.095503744)
6- 7 2.690991609 6-22 1.917633107 7- 8 2.671648779 7- 9 2.438978508 8-23 1.853739104
( 1.424011434) ( 1.014767739) ( 1.413775649) ( 1.290651844) ( 0.980956489)
8-24 1.854942580 9-25 1.940475040 10-11 2.565964235 10-12 2.313780657 11-26 1.853292624
( 0.981593341) ( 1.026855169) ( 1.357849797) ( 1.224399995) ( 0.980720222)
Bond angles
1- 2- 3 109.62711202 1- 2-10 107.65952860 1- 2-15 108.51902078 2- 1-13 110.32009413
2- 1-14 110.45434861 2- 3- 4 111.92557001 2- 3-16 110.90864707 2- 3-17 107.90044475
2-10-11 112.60980887 2-10-12 124.59293814 3- 2-10 111.39304262 3- 2-15 109.69016993
3- 4- 5 114.41817229 3- 4-18 110.53009677 3- 4-19 108.56772549 4- 3-16 109.44249243
4- 3-17 111.44564058 4- 5- 6 109.21924308 4- 5-20 108.97320709 4- 5-21 111.42672494
5- 4-18 108.10292556 5- 4-19 108.39840898 5- 6- 7 123.92471750 5- 6-22 118.97046971
6- 5-20 108.52421120 6- 5-21 109.91187468 6- 7- 8 118.42452686 6- 7- 9 120.73943520
7- 6-22 117.05175838 7- 8-23 121.45678417 7- 8-24 119.24993171 7- 9-25 109.85060790
8- 7- 9 120.82326867 10- 2-15 109.88626460 10-11-26 115.54759138 11-10-12 122.79178657
13- 1-14 106.61709609 16- 3-17 104.99994103 18- 4-19 106.51437147 20- 5-21 108.73066976
23- 8-24 119.29226103
NUCLEAR CHARGE: 94
NUMBER OF PRIMITIVE AOS: 422
NUMBER OF SYMMETRY AOS: 410
NUMBER OF CONTRACTIONS: 238 ( 238A )
NUMBER OF CORE ORBITALS: 12 ( 12A )
NUMBER OF VALENCE ORBITALS: 62 ( 62A )
NUCLEAR REPULSION ENERGY 715.95068504
Basis set: JKFIT
Basis size: 1162
Attributes:
Sphericals: T
Basis set: MP2FIT
Basis size: 868
Attributes:
Sphericals: T
**********************************************************************************************************************************
Eigenvalues of metric
1 0.158E-02 0.209E-02 0.360E-02 0.391E-02 0.450E-02 0.474E-02 0.508E-02 0.709E-02
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 21.64 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 1.03 0.66
REAL TIME * 2.63 SEC
DISK USED * 0.00 MB
GA USED * 0.02 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 47+ 47- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.88E-07 (Energy)
INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 1162
Orbital guess generated from atomic densities. Full valence occupancy: 74
Using density fitting in orbital guess
Coulomb and exchange fitting
Thresholds for fitting: THRAO_COUL= 1.0D-14 THRAO_EXCH= 1.0D-12 THRMO= 1.0D-11 THRPROD= 1.0D-11 THRASM= 1.0D-11
THR2HLF= 1.0D-11
Molecular orbital dump at record 2100.2
Initial occupancy: 47
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) ORB.
1 0.000D+00 0.000D+00 -602.66729802 1851.866892 -0.16696 1.03454 -1.24315 0 2.9 7.7 start
2 0.000D+00 0.499D-02 -602.83171365 1848.217949 0.12065 0.14170 -0.60239 1 2.9 10.6 diag
3 0.115D-01 0.313D-02 -602.90012591 1848.997100 0.05072 0.55912 -0.72828 2 2.8 13.4 diag
4 0.428D-02 0.635D-03 -602.90487271 1849.574661 0.07402 0.45411 -0.70486 3 2.8 16.2 diag
5 0.122D-02 0.212D-03 -602.90540193 1849.266889 0.05094 0.48031 -0.67934 4 2.9 19.1 diag
6 0.384D-03 0.627D-04 -602.90547918 1849.272203 0.06000 0.46930 -0.67460 5 2.9 22.1 diag
7 0.136D-03 0.263D-04 -602.90549448 1849.305006 0.05534 0.47120 -0.67225 6 2.8 24.9 diag
8 0.647D-04 0.112D-04 -602.90549721 1849.292752 0.05501 0.47070 -0.67163 7 2.8 27.7 diag
9 0.282D-04 0.386D-05 -602.90549758 1849.295189 0.05479 0.47077 -0.67130 8 2.9 30.6 diag
10 0.111D-04 0.145D-05 -602.90549763 1849.295952 0.05475 0.47077 -0.67144 9 2.8 33.4 orth
11 0.389D-05 0.517D-06 -602.90549764 1849.295810 0.05468 0.47079 -0.67143 9 2.9 36.2 diag
12 0.132D-05 0.166D-06 -602.90549764 1849.295753 0.05471 0.47079 -0.67144 9 2.9 39.1 diag
13 0.451D-06 0.662D-07 -602.90549764 1849.295819 0.05470 0.47079 -0.67144 0 2.7 41.8 orth
Final occupancy: 47
!RHF STATE 1.1 Energy -602.905497636271
Nuclear energy 715.95068504
One-electron energy -2243.50409239
Two-electron energy 924.64790972
Virial quotient -1.00155557
!RHF STATE 1.1 Dipole moment 0.05469934 0.47078935 -0.67143643
Dipole moment /Debye 0.13902276 1.19654880 -1.70650939
Orbital energies:
1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1
-20.623465 -20.557473 -15.575327 -15.572108 -15.563754 -15.496457 -11.398274 -11.346974 -11.296301 -11.280166
11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
-11.250747 -11.249172 -1.459849 -1.363862 -1.273817 -1.219952 -1.176325 -1.123834 -1.069714 -0.985256
21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
-0.912499 -0.842472 -0.819952 -0.806266 -0.738838 -0.727541 -0.693559 -0.665877 -0.659141 -0.652693
31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
-0.641146 -0.625396 -0.616528 -0.601130 -0.586197 -0.570923 -0.548620 -0.524494 -0.504415 -0.497160
41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1
-0.491193 -0.484998 -0.471275 -0.408974 -0.404163 -0.397186 -0.328675 0.138658 0.159010
HOMO 47.1 -0.328675 = -8.9437eV
LUMO 48.1 0.138658 = 3.7731eV
LUMO-HOMO 0.467333 = 12.7168eV
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 21.71 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700 960(1)
T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS
2 4 4.58 700 1000 520 2100
GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL HF INT
CPU TIMES * 42.83 41.78 0.66
REAL TIME * 72.20 SEC
DISK USED * 121.85 MB
SF USED * 160.61 MB
GA USED * 3.27 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
Basis set: JKFIT
Basis size: 1162
Attributes:
Sphericals: T
Basis set: MP2FIT
Basis size: 868
Attributes:
Sphericals: T
Program * PNO-LMP2 Author: H.-J. Werner (2012)
Number of core orbitals: 12
Number of valence orbitals: 35
Number of external orbitals: 191
Basis set CC-PVDZ/MP2FIT generated. Number of basis functions: 868
iclose= 2 iweak= 3 rclose= 3.00 rweak= 5.00 thrclos= 1.0D-03 thrweak= 1.0D-04
Use_GA=T GA_ONLY=F Use_PAO=T PAO_pairdom=F PAO_trans=T Keep_Q=F Keep_W=F LOCFIT= 1 LOCRI=F EIJDIP=1 PROJECT_K=T
Threshold for small PAO norm: 0.00D+00
Threshold for redundancy check: 1.00D-06
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1)
Reference energy -602.905497636273
Basis set MINAO-AUTO-PP generated. Number of basis functions: 74
Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12
Orthogonalization method: Symmetric (Loewdin)
Localization functional: L = sum[A,i] <i|n_A|i>^4 -> max
Localization group 1: 35 orbitals, occupancy 2.000
Iterative localization: IB/PM, 8 iter; Final gradient 0.18E-08
Summary of localized orbital composition: [THRPRINT= 0.020]
ORB GRP ORB.ENERGY CENTERS/CHARGES
13 1 -1.209594 O 12 1.193 C 10 0.802
14 1 -1.070452 O 11 1.296 C 10 0.696
15 1 -1.015488 O 11 1.372 H 26 0.616
16 1 -0.971704 N 9 1.064 C 7 0.930
17 1 -0.903551 N 8 1.142 C 7 0.847
18 1 -0.900577 N 6 1.151 C 7 0.840
19 1 -0.854129 N 8 1.274 H 23 0.718
20 1 -0.845124 N 8 1.294 H 24 0.696
21 1 -0.843059 N 6 1.257 H 22 0.729
22 1 -0.838632 N 1 1.121 C 2 0.861
23 1 -0.838162 N 6 1.182 C 5 0.809
24 1 -0.835519 O 12 1.994
25 1 -0.821469 C 10 1.044 C 2 0.951
26 1 -0.816961 N 1 1.232 H 14 0.759
27 1 -0.814054 N 1 1.249 H 13 0.743
28 1 -0.754707 O 11 1.980 (other: 0.020)
29 1 -0.745841 N 9 1.196 H 25 0.776 C 7 0.021
30 1 -0.738499 C 2 1.021 C 3 0.957 (other: 0.022)
31 1 -0.731055 C 5 1.005 C 4 0.983
32 1 -0.718865 C 3 1.000 C 4 0.988
33 1 -0.710845 C 2 1.104 H 15 0.873 (other: 0.022)
34 1 -0.680977 C 5 1.113 H 21 0.877
35 1 -0.679107 C 5 1.123 H 20 0.865
36 1 -0.674160 C 3 1.112 H 17 0.870
37 1 -0.669776 C 4 1.103 H 18 0.882
38 1 -0.665862 C 3 1.128 H 16 0.856
39 1 -0.661575 C 4 1.128 H 19 0.856
40 1 -0.582947 O 11 1.857 C 10 0.116 O 12 0.023
41 1 -0.526325 O 12 1.437 C 10 0.552
42 1 -0.501891 O 12 1.866 C 10 0.086 C 2 0.022 (other: 0.027)
43 1 -0.491741 N 1 1.961 (other: 0.039)
44 1 -0.491466 N 9 1.945 C 7 0.030 (other: 0.025)
45 1 -0.442973 N 6 1.829 C 7 0.112 N 9 0.026 (other: 0.033)
46 1 -0.438213 N 8 1.867 C 7 0.101 N 9 0.025
47 1 -0.408620 N 9 1.373 C 7 0.619
CPU Time for LMOs: 0.41 sec. Elapsed time: 0.63 sec. Memory usage: 0.18 MW (max).
CPU Time for PAOs: 0.00 sec. Elapsed time: 0.01 sec. Memory usage: 0.24 MW (max).
PAO domains selected using IBO charges. Threshold: 0.2000
Primary orbital domains
Orb. Atom Charge Totchg
13.1 12 O 1.193
10 C 0.802 1.995
14.1 11 O 1.296
10 C 0.696 1.992
15.1 11 O 1.372
26 H 0.616 1.988
16.1 9 N 1.064
7 C 0.930 1.994
17.1 8 N 1.142
7 C 0.847 1.988
18.1 6 N 1.151
7 C 0.840 1.991
19.1 8 N 1.274
23 H 0.718 1.992
20.1 8 N 1.294
24 H 0.696 1.990
21.1 6 N 1.257
22 H 0.729 1.986
22.1 1 N 1.121
2 C 0.861 1.982
23.1 6 N 1.182
5 C 0.809 1.991
24.1 12 O 1.994 1.994
25.1 10 C 1.044
2 C 0.951 1.995
26.1 1 N 1.232
14 H 0.759 1.991
27.1 1 N 1.249
13 H 0.743 1.992
28.1 11 O 1.980 1.980
29.1 9 N 1.196
25 H 0.776 1.972
30.1 2 C 1.021
3 C 0.957 1.978
31.1 5 C 1.005
4 C 0.983 1.988
32.1 3 C 1.000
4 C 0.988 1.987
33.1 2 C 1.104
15 H 0.873 1.978
34.1 5 C 1.113
21 H 0.877 1.990
35.1 5 C 1.123
20 H 0.865 1.988
36.1 3 C 1.112
17 H 0.870 1.982
37.1 4 C 1.103
18 H 0.882 1.985
38.1 3 C 1.128
16 H 0.856 1.984
39.1 4 C 1.128
19 H 0.856 1.983
40.1 11 O 1.857 1.857
41.1 12 O 1.437
10 C 0.552 1.989
42.1 12 O 1.866 1.866
43.1 1 N 1.961 1.961
44.1 9 N 1.945 1.945
45.1 6 N 1.829 1.829
46.1 8 N 1.867 1.867
47.1 9 N 1.373
7 C 0.619 1.992
Distance criteria for pair classes: RCLOSE= 3.0 RWEAK= 5.0 RDIST= 0.0 RVDIST=-1.0
Connectivity criteria for pair classes: ICLOSE= 2 IWEAK= 3 IDIST= 0 IVDIST= -1
Augmenting orbital domains by 2 shell(s) of neighboring atoms. Minimum radius: 5.00
Augmenting DF domains by 3 shell(s) of neighboring atoms. Minimum radius: 7.00
Generating LMO domains. Method=COEFF Threshold=1.00D-06
Fitting truncated LMOs to exact LMOs
Minimum LMO domain size: 156
Maximum LMO domain size: 238
Average LMO domain size: 209.0 (sparsity 12.18 %)
CPU time for Fitlmo: 0.03 sec.
PAO orbital domain sizes: 56 (min), 157 (max), 98.0 (average)
DF orbital domain sizes: 336 (min), 742 (max), 512.0 (average)
CPU Time for Domains: 0.03 sec. Elapsed time: 0.04 sec. Memory usage: 0.12 MW (max).
Loadbalancing method=GP_PAO2 Number of pairs= 35, Allowed imbalance=1.00200, gp_domains=PRIM
Processor: 0 1 2 3
Number of LMOs per processor: 7 11 7 10
Number of pairs per processor: 7 11 7 10
Weight per processor: 0.26 0.25 0.26 0.23
Number of residual matrices on current processor: 7
Number of amplitude matrices on current processor: 224
Threshold for block screening: 1.00D-05
Threshold for integral screening: 1.00D-10
CPU time for create_blocked_AO basis: 0.02 sec, 26 blocks.
CPU time for create_blocked_DF basis: 0.11 sec, 26 blocks.
CPU time for project LMOs: 0.00 sec.
CPU time for project PAOs: 0.00 sec.
Screening PAOs with threshold 1.00D-06
Minimum PAO vector length: 185
Maximum PAO vector length: 238
Average PAO vector length: 225.6 (sparsity 5.23 %)
CPU time for cut/fit of PAO vectors: 0.03 sec.
CPU Time for Block_basis: 0.16 sec. Elapsed time: 0.17 sec. Memory usage: 0.17 MW (max).
CPU Time for Orbitals(tot): 0.61 sec. Elapsed time: 0.85 sec. Memory usage: 0.17 MW (max).
Entering PAO integral transformation, para=T para_k=T distribute=F bb_usega=T locdf=T cutlmo=T cutpao=T
PAO pair domain sizes: 56 (min), 157 (max), 98.0 (average)
OSV pair domain sizes: 0 (min), 0 (max), 0.0 (average)
FIT pair domain sizes: 336 (min), 742 (max), 512.0 (average)
Transformed 3-index integrals will be stored in GA, length= 1.84 MW
Using dynamical task allocation in 3-index integral evaluation
Number of GA loads: 518 Number of cache reads 0 Number of buffer initializations: 0
CPU Time for PAO integrals: 1.78 sec. Elapsed time: 2.27 sec. Memory usage: 1.04 MW (max). Memory+GA: 1.60 MW (max)
Generating OSVs using PAO(PERT) amplitudes, throsv= 1.0D-09
Minimum OSV orbital domain size: 26
Maximim OSV orbital domain size: 68
Average OSV orbital domain size: 47.5
CPU Time for OSV_generate: 0.09 sec. Elapsed time: 0.14 sec. Memory usage: 0.38 MW (max). Memory+GA: 0.43 MW (max)
CPU time for transforming dipole integrals to PAO/LMO ba 0.00 sec
CPU time for transforming dipole integrals to OSV/LMO 0.01 sec
CPU time for distant pair energies: 0.00 sec
Distant pair energy (dipole approximation): -0.00004073 (thrdist=1.0D-06 hartree)
CPU Time for OSV_pairen_dip: 0.00 sec. Elapsed time: 0.01 sec. Memory usage: 0.21 MW (max). Memory+GA: 0.26 MW (max)
Number of strong pairs: 194
Number of close pairs: 112
Number of weak pairs: 217
Number of distant pairs: 107 (treated by noniterative multipole approximation, thrdist= 1.0D-06)
Number of very distant pairs: 0 (neglected)
Total number of pairs in LMP2: 523
Number of pairs per orbital (min, max, average):
Strong pairs: 6 18 10.1
Close pairs: 3 12 6.4
Weak pairs: 7 19 12.4
Distant pairs: 0 14 8.9
Loadbalancing method=GP_OSV2 Number of pairs= 523, Allowed imbalance=1.00200, gp_domains=PRIM
Processor: 0 1 2 3
Number of LMOs per processor: 32 25 35 34
Number of pairs per processor: 104 151 125 143
Weight per processor: 0.25 0.25 0.25 0.25
CPU Time for Distribute_pairs: 0.01 sec. Elapsed time: 0.02 sec. Memory usage: 0.21 MW (max). Memory+GA: 0.26 MW (max)
Number of residual matrices on current processor: 104
Number of amplitude matrices on current processor: 517
Minimum OSV pair domain size: 26
Maximim OSV pair domain size: 136
Average OSV pair domain size: 94.0
Total number of OSVs: 1661
Total number of OSV amplitudes: 4810532
CPU Time for OSV_pairdom: 1.03 sec. Elapsed time: 1.77 sec. Memory usage: 1.45 MW (max). Memory+GA: 1.48 MW (max)
Entering OSV integral transformation, para=T para_k=T distribute=F bb_usega=T locdf=T cutlmo=T cutpao=T
PAO pair domain sizes: 56 (min), 238 (max), 149.0 (average)
OSV pair domain sizes: 26 (min), 136 (max), 93.0 (average)
FIT pair domain sizes: 336 (min), 868 (max), 678.6 (average)
Transformed 3-index integrals will be stored in GA, length= 7.20 MW
Using dynamical task allocation in 3-index integral evaluation
Number of GA loads: 3536 Number of cache reads 16834 Number of buffer initializations: 0
CPU Time for OSV integrals: 13.13 sec. Elapsed time: 20.32 sec. Memory usage: 2.87 MW (max). Memory+GA: 7.19 MW (max)
CPU Time for OSV_smatrix: 0.22 sec. Elapsed time: 0.40 sec. Memory usage: 4.09 MW (max). Memory+GA: 4.13 MW (max)
nosvmx= 136 nosvt= 1661 lens= 1405390 lenr= 1121548 lent= 4771808 leng= 4810532 lenw= 1119915 lenosv= 18496
ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE VAR
1 0.53925723 -1.80357312 -604.70907076 -1.80357312 0.54D+00
Elapsed time for distribute_amplitudes: 0.00 sec
CPU Time for OSV-LMP2: 0.01 sec. Elapsed time: 0.02 sec. Memory usage: 4.18 MW (max).
OSV-LMP2 correlation energy -1.803613858441
OSV-LMP2 total energy -604.709111494714
OSV-LMP2 energy contributions
=============================
OSV-LMP2(SC) OSV-LMP2(SCV) OSV-LMP2 OSV-SCS-LMP2 AVDOM(OSV)
Strong pair energy: -1.76380167 -1.76380167 -1.76380167 -1.73364995 90.2
Close pair energy: -0.03274918 -0.03274918 -0.03274918 -0.02646799 97.2
Weak pair energy: -0.00702227 -0.00702227 -0.00702227 -0.00556212 95.8
Distant pair energy: -0.00004073 -0.00004073 -0.00004073 -0.00003123 0.0
Total correl. energy: -1.80361386 -1.80361386 -1.80361386 -1.76571129 94.0
Generating PNOs using OSV(SC) amplitudes, THRPNO=0.9970, THRPNO_OCC=1.0D-08, KEEP_DIAG=F
Minimum PNO domain size: 7
Maximim PNO domain size: 68
Average PNO domain size: 37.3
Total number of PNOs: 19497
Total number of PNO amplitudes: 765517
Local number of PNO amplitudes: 751875
Length of local PNO residual: 173941
Length of local W-matrix: 414407
CPU Time for PNO_generate: 0.62 sec. Elapsed time: 0.88 sec. Memory usage: 4.37 MW (max). Memory+GA: 4.82 MW (max)
Length of PNO overlap matrix for PNO-LMP2: 7116578 Number of blocks: 4728 number of pairs 523
CPU Time for PNO_SMAT: 1.16 sec. Elapsed time: 2.62 sec. Memory usage: 10.43 MW (max). Memory+GA: 10.88 MW (max)
ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE VAR
1 0.53922504 -1.84458853 -604.75008616 -1.84458853 0.39D-02
2 0.56826732 -1.86102811 -604.76652575 -0.01643958 0.12D-03
3 0.58053113 -1.86152698 -604.76702462 -0.00049887 0.61D-05
4 0.58235843 -1.86154997 -604.76704761 -0.00002299 0.36D-06
5 0.58283064 -1.86155124 -604.76704888 -0.00000128 0.24D-07
6 0.58291535 -1.86155133 -604.76704896 -0.00000008 0.17D-08
Elapsed time for distribute_amplitudes: 1.96 sec
PNO-LMP2 correlation energy -1.861592059415
!PNO-LMP2 total energy -604.767089695688
CPU Time for PNO-LMP2: 2.07 sec. Elapsed time: 3.43 sec. Memory usage: 9.29 MW (max). Memory+GA: 9.48 MW (max)
PNO-LMP2 energy contributions
=============================
OSV-LMP2(SC) PNO-LMP2 PNO-SCS-LMP2 %(PNO/OSV) AVDOM(PNO)
Strong pair energy: -1.76380167 -1.81704209 -1.78004137 103.02 43.5
Close pair energy: -0.03274918 -0.03663755 -0.02961665 111.87 36.4
Weak pair energy : -0.00702227 -0.00787168 -0.00623377 112.10 32.2
Distant pair energy: -0.00004073 -0.00004073 -0.00004064 100.00 0.0
Total correl. energy: -1.80361386 -1.86159206 -1.81593244 103.21 37.3
CPU Time for PNO-LMP2(tot): 20.35 sec. Elapsed time: 31.92 sec. Memory usage: 10.88 MW (max).
Max. memory usage (overall): 9.52 MW (local), 10.43 MW (max), 39.80 MW (tot)
Max. GA usage (overall): 4.09 MW (local), 4.31 MW (max), 16.83 MW (tot)
Max. memory+GA usage: 9.93 MW (local), 10.88 MW (max), 41.57 MW (tot)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 21.73 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700 960(1)
T V H0 H01 AOSYM SMH MOLCAS OPER ABASIS
2 4 4.58 700 1000 520 2100
GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL PNO-LMP2 HF INT
CPU TIMES * 64.06 21.20 41.78 0.66
REAL TIME * 105.74 SEC
DISK USED * 121.85 MB
SF USED * 160.61 MB
GA USED * 134.66 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner
BFGS update of hessian
*** Long output written to logfile /home/mheger/Arg-Molpro/L-Arg.log ***
Geometry optimization using default procedure for command PNO-LMP2
Geometry written to block 1 of record 700
Making model hessian for cartesian coordinates
Entering Rational Function Geometry Optimization
ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS CPU-time
1 -604.76708970 -605.79480441 -1.02771472 0.07832029 0.14146248 0.00196476 0.09149596 0.30000000 0.05883484 29.49
? Error
? Cannot find basis set data
? The problem occurs in index_basis_set
GLOBAL ERROR fehler on processor 0
-------------- next part --------------
26
N 0.782734 0.555178 -2.95928
C 1.95884 0.843501 -2.13989
C 1.61318 1.92164 -1.10289
C 2.85172 2.37507 -0.310975
C 2.79719 3.82394 0.172005
N 2.55595 4.70825 -0.977039
C 2.71844 6.12246 -0.939414
N 3.20152 6.71291 0.250865
N 2.45473 6.84461 -1.97611
C 2.38248 -0.44934 -1.47284
O 3.37572 -1.08367 -2.14727
O 1.90559 -0.883266 -0.431956
H -0.0358735 0.418554 -2.36775
H 0.91449 -0.310768 -3.4787
H 2.75977 1.20477 -2.79535
H 0.845157 1.56276 -0.405894
H 1.14707 2.75953 -1.63121
H 3.76007 2.25046 -0.913005
H 2.96538 1.72214 0.564201
H 3.76284 4.08753 0.61739
H 2.01272 3.96607 0.92336
H 2.29583 4.29712 -1.86758
H 3.08251 6.2789 1.1225
H 3.67106 7.57359 0.203036
H 2.136 6.2453 -2.74661
H 3.5487 -0.753648 -3.05445
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