[molpro-user] Large differences between CPU TIME and REAL TIME
Gregory Magoon
gmagoon at MIT.EDU
Tue Apr 19 22:26:34 BST 2011
Hello,
One of our users has noticed large differences between CPU TIME and REAL TIME
in several runs and I was wondering if anyone had any tips for getting the REAL
TIME more in line with the CPU TIME.
One of the more obvious examples of a large time gap is for an mppx frequency
run on a 48 processor compute node (using all 48 processors):
PROGRAMS * TOTAL FREQ OPTG CCSD(T) HF INT
CPU TIMES * 20130.37 10666.84 8936.71 501.37 12.08 13.09
REAL TIME * 193915.08 SEC
The real time is over 9 times longer than the CPU time. The full output file for
this case is attached.
For comparison, here are some times running on an 8 processor node, with mpp and
with mppx, respectively.
PROGRAMS * TOTAL FREQ OPTG CCSD(T) HF INT
CPU TIMES * 83607.95 68025.70 15492.38 85.26 1.28 3.19
REAL TIME * 131591.18 SEC
PROGRAMS * TOTAL FREQ OPTG CCSD(T) HF INT
CPU TIMES * 78444.88 60833.54 16963.24 627.56 10.09 10.34
REAL TIME * 84459.03 SEC
As you can see, in the 8 processor mppx case (which uses the same MOLPRO
compilation), the real time is much closer to the CPU time and the real time is
significantly lower than the case with 48 processors.
I should note that the tuning was done on the 8 processor node, which has a
different architecture (Intel, vs. the AMD on the 48 proc. nodes) so I'm
wondering if that is a factor. Could tuning/architecture explain this (fairly
large) difference?
I'm happy to provide additional information (e.g. compilation options) that may
help diagnose the issue.
Thanks in advance for any tips/insight you can provide,
Greg
-------------- next part --------------
Primary working directories : /scratch/jorgeag/61961
Secondary working directories : /scratch/jorgeag/61961
Wavefunction directory : /home/jorgeag/wfu/
Main file repository : /scratch/jorgeag/61961/
ARCHNAME : Linux/x86_64
FC : /opt/intel/Compiler/11.0/074/bin/intel64/ifort
FCVERSION : 11.0
BLASLIB : -L/opt/intel/Compiler/11.0/074/mkl/lib/em64t -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
id : mitsand
Nodes nprocs
node85 48
ga_uses_ma=false, calling ma_init with nominal heap.
GA-space will be limited to 8.0 MW (determined by -G option)
Using customized tuning parameters: mindgm=16; mindgv=16; mindgc=16; mindgr=1; noblas=0; mincuda=1000; minvec=7
default implementation of scratch files=df
geometry = {angstrom
C
C 1 B1
H 1 B2 2 A1
H 1 B3 2 A2 3 D1
H 1 B4 2 A3 3 D2
H 2 B5 1 A4 3 D3
H 2 B6 1 A5 3 D4
O 2 B7 1 A6 3 D5
H 8 B8 2 A7 1 D6
}
B1 = 1.51751304
B2 = 1.09247664
B3 = 1.09249359
B4 = 1.09338821
B5 = 1.09978622
B6 = 1.09979821
B7 = 1.42683301
B8 = 0.96133418
A1 = 110.30506460
A2 = 110.31552018
A3 = 110.80378570
A4 = 109.88422262
A5 = 109.88143945
A6 = 107.71663840
A7 = 108.14624672
D1 = 119.46654436
D2 = -120.26923418
D3 = 179.41306314
D4 = 61.19216596
D5 = -59.69882018
D6 = 179.97518247
basis = vdz-f12
hf,accu=12
ccsd(t)-f12
optg,root=1
frequencies
Variables initialized (665), CPU time= 0.02 sec
Commands initialized (462), CPU time= 0.01 sec, 486 directives.
Default parameters read. Elapsed time= 0.59 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2010.1 linked 28 Mar 2011 18:42:34
**********************************************************************************************************************************
LABEL *
Linux-2.6.32-24-generic/node85(x86_64) 64 bit mppx version DATE: 30-Mar-11 TIME: 15:03:31
**********************************************************************************************************************************
Patch level: 19
**********************************************************************************************************************************
SETTING B1 = 1.51751304
SETTING B2 = 1.09247664
SETTING B3 = 1.09249359
SETTING B4 = 1.09338821
SETTING B5 = 1.09978622
SETTING B6 = 1.09979821
SETTING B7 = 1.42683301
SETTING B8 = 0.96133418
SETTING A1 = 110.30506460
SETTING A2 = 110.31552018
SETTING A3 = 110.80378570
SETTING A4 = 109.88422262
SETTING A5 = 109.88143945
SETTING A6 = 107.71663840
SETTING A7 = 108.14624672
SETTING D1 = 119.46654436
SETTING D2 = -120.26923418
SETTING D3 = 179.41306314
SETTING D4 = 61.19216596
SETTING D5 = -59.69882018
SETTING D6 = 179.97518247
Variable memory set to 2831155200 words, buffer space 230000 words
SETTING BASIS = VDZ-F12
Recomputing integrals since basis changed
Using spherical harmonics
Library entry C S cc-pVDZ-F12 selected for orbital group 1
Library entry C P cc-pVDZ-F12 selected for orbital group 1
Library entry C D cc-pVDZ-F12 selected for orbital group 1
Library entry H S cc-pVDZ-F12 selected for orbital group 2
Library entry H P cc-pVDZ-F12 selected for orbital group 2
Library entry O S cc-pVDZ-F12 selected for orbital group 3
Library entry O P cc-pVDZ-F12 selected for orbital group 3
Library entry O D cc-pVDZ-F12 selected for orbital group 3
1PROGRAM * 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: 9.3649199 8.1422860 35.0075121 GHz (calculated with average atomic masses)
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.473056846 0.000035839 -2.386159253
2 C 6.00 -1.091110073 -0.000032340 0.017378480
3 H 1.00 1.682579048 1.671733496 -2.453742463
4 H 1.00 1.681098541 -1.672710548 -2.455235622
5 H 1.00 -0.745539159 0.001126467 -4.054758271
6 H 1.00 -2.317567716 -1.677253206 0.062555029
7 H 1.00 -2.317663418 1.677148534 0.062483825
8 O 8.00 0.614074100 -0.000046880 2.106040258
9 H 1.00 -0.365370371 0.000657702 3.636051856
Bond lengths in Bohr (Angstrom)
1-2 2.867684046 1-3 2.064481655 1-4 2.064513685 1-5 2.066204272 2-6 2.078294759
(1.517513040) (1.092476640) (1.092493590) (1.093388210) (1.099786220)
2-7 2.078317417 2-8 2.696323624 8-9 1.816658321
(1.099798210) (1.426833010) (0.961334180)
Bond angles
1-2-6 109.88422262 1-2-7 109.88143945 1-2-8 107.71663840 2-1-3 110.30506460
2-1-4 110.31552018 2-1-5 110.80378570 2-8-9 108.14624672 3-1-4 108.18989788
3-1-5 108.58243588 4-1-5 108.57295370 6-2-7 107.60843444 6-2-8 110.87680796
7-2-8 110.88051668
NUCLEAR CHARGE: 26
NUMBER OF PRIMITIVE AOS: 189
NUMBER OF SYMMETRY AOS: 183
NUMBER OF CONTRACTIONS: 144 ( 144A )
NUMBER OF CORE ORBITALS: 3 ( 3A )
NUMBER OF VALENCE ORBITALS: 18 ( 18A )
NUCLEAR REPULSION ENERGY 81.71104633
Eigenvalues of metric
1 0.201E-03 0.802E-03 0.104E-02 0.136E-02 0.219E-02 0.221E-02 0.231E-02 0.282E-02
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
253.493 MB (compressed) written to integral file ( 48.7%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 54502020. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288
Memory used in sort: 16.56 MW
SORT1 READ 65100960. AND WROTE 53101253. INTEGRALS IN 153 RECORDS. CPU TIME: 2.57 SEC, REAL TIME: 703.22 SEC
SORT2 READ 53101253. AND WROTE 54502020. INTEGRALS IN 967 RECORDS. CPU TIME: 2.99 SEC, REAL TIME: 538.24 SEC
FILE SIZES: FILE 1: 257.0 MBYTE, FILE 4: 641.8 MBYTE, TOTAL: 898.7 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 220.13 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 13.32 13.09
REAL TIME * 1325.31 SEC
DISK USED * 899.44 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 13+ 13- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Full valence occupancy: 21
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -154.08610694 273.317910 -1.01443 0.00040 0.08490 0
2 0.000D+00 0.438D-02 -154.12922976 269.616242 -0.52255 0.00021 0.02348 1
3 0.772D-02 0.232D-02 -154.13900575 271.319028 -0.70310 0.00026 0.00631 2
4 0.247D-02 0.510D-03 -154.13989274 271.103943 -0.68804 0.00026 0.01083 3
5 0.825D-03 0.125D-03 -154.13995355 271.095391 -0.68666 0.00026 0.00379 4
6 0.232D-03 0.311D-04 -154.13995763 271.100818 -0.68599 0.00026 0.00351 5
7 0.705D-04 0.662D-05 -154.13995786 271.097726 -0.68582 0.00026 0.00311 6
8 0.167D-04 0.153D-05 -154.13995788 271.098309 -0.68567 0.00026 0.00296 7
9 0.455D-05 0.371D-06 -154.13995788 271.098040 -0.68564 0.00026 0.00294 6
10 0.767D-06 0.179D-06 -154.13995788 271.098148 -0.68564 0.00026 0.00293 0
Final occupancy: 13
!RHF STATE 1.1 Energy -154.139957878648
Nuclear energy 81.71104633
One-electron energy -371.40007809
Two-electron energy 135.54907388
Virial quotient -1.00157054
!RHF STATE 1.1 Dipole moment -0.68563764 0.00025534 0.00292594
Dipole moment /Debye -1.74260291 0.00064896 0.00743650
Orbital energies:
1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1
-20.556318 -11.277447 -11.213554 -1.356750 -1.011255 -0.833799 -0.699028 -0.643334 -0.571187 -0.533018
11.1 12.1 13.1 14.1 15.1
-0.524316 -0.488956 -0.442004 0.054157 0.066303
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 220.13 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
2 3 0.81 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL HF INT
CPU TIMES * 25.41 12.08 13.09
REAL TIME * 1361.93 SEC
DISK USED * 899.44 MB
**********************************************************************************************************************************
1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
CCSD-F12 implementation by H.-J. Werner, 2007
Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010
Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 348
Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 330
Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 354
Convergence thresholds: THRVAR = 1.00D-12 THRDEN = 1.00D-08
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 3 ( 3 )
Number of closed-shell orbitals: 10 ( 10 )
Number of external orbitals: 131 ( 131 )
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
MP2-F12 correlation treatment (H.-J. Werner, 2006)
--------------------------------------------------
Using MP2-F12 with ansatz 3C(FIX)
Using projected zeroth-order Hamiltonian (+Z)
FOCKRIB=T FOCKRIC=T FOCKRIP=T CABSP=T CABSA=T CABSK=T CABSF=T GBC=F EBC=F DMAT=T NOFIK=T NOPAO=1 SOLVE=-1 USEPAO=0
EXCH_A= T EXCH_B= F EXCH_C= F EXCH_P= F
Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=1.0 NGEM=6
Optimizing Gaussian exponents for each gem_beta
Geminal optimization for beta= 1.0000
Weight function: m=0, omega= 1.4646
Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000
Convergence reached after 2 iterations. Final gradient= 8.81D-16, Step= 4.22D-06, Delta= 1.28D-09
Alpha: 0.19532 0.81920 2.85917 9.50073 35.69989 197.79328
Coeff: 0.27070 0.30552 0.18297 0.10986 0.06810 0.04224
All pairs explicitly correlated. Number of r12-pairs: 55
AO(A)-basis ORBITAL loaded. Number of functions: 144
RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 330
DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 348
Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-10 THRPROD= 1.00D-10
THRSW= 1.00D-07 THROV= 1.00D-12 THRF12= 1.00D-08
CPU time for Fock operators 3.33 sec
Construction of ABS:
Smallest eigenvalue of S 2.35E-04 (threshold= 1.00E-08)
Ratio eigmin/eigmax 1.73E-06 (threshold= 1.00E-09)
Smallest eigenvalue of S kept 2.35E-04 (threshold= 2.35E-04, 0 functions deleted, 330 kept)
Construction of CABS:
Smallest eigenvalue of S 6.65E-06 (threshold= 1.00E-08)
Ratio eigmin/eigmax 6.65E-06 (threshold= 1.00E-09)
Smallest eigenvalue of S kept 6.65E-06 (threshold= 6.65E-06, 0 functions deleted, 330 kept)
CPU time for CABS singles 0.33 sec
CABS-singles contribution of -0.00707953 patched into reference energy.
New reference energy -154.14703741
AO(A)-basis ORBITAL loaded. Number of functions: 144
RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 330
DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 354
Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-10 THRPROD= 1.00D-10
THRSW= 1.00D-07 THROV= 1.00D-12 THRF12= 1.00D-08
CPU time for 3-index integral evaluation 8.48 sec
CPU time for first half transformation 1.33 sec ( 1784.5 MFLOP/sec)
CPU time for second half transformation 0.11 sec ( 843.4 MFLOP/sec)
CPU time for sorting 0.06 sec
CPU time for fitting 0.34 sec ( 3781.6 MFLOP/sec)
CPU time for tilde quantities 0.39 sec ( 4138.6 MFLOP/sec)
CPU time for assembly 3.88 sec ( 5058.0 MFLOP/sec)
CPU time for tranop_f12 6.01 sec ( 4531.4 MFLOP/sec)
CPU time for f12 integrals (total) 28.73 sec
CPU time for f12 matrices (total) 1.23 sec
Diagonal F12 approximation with fixed coefficients: TSING= 0.500, TTRIP= 0.250 (scaled by -1/beta)
DF-MP2-F12 energy corrections:
------------------------------
Approx. Singlet Triplet Total
DF-MP2-F12/3*C(DX,FIX) -0.099047430408 -0.017895892040 -0.116943322448
DF-MP2-F12/3*C(FIX) -0.093980446671 -0.018783353921 -0.112763800591
DF-MP2-F12/3C(FIX) -0.095894667026 -0.020020598979 -0.115915266005
DF-MP2-F12 correlation energies:
--------------------------------
Approx. Singlet Triplet Ecorr Total Energy
DF-MP2 -0.358343222473 -0.196519127286 -0.554862349760 -154.701899755544
DF-MP2-F12/3*C(DX,FIX) -0.457390652881 -0.214415019327 -0.671805672207 -154.818843077991
DF-MP2-F12/3*C(FIX) -0.452323669144 -0.215302481207 -0.667626150351 -154.814663556135
DF-MP2-F12/3C(FIX) -0.454237889499 -0.216539726265 -0.670777615765 -154.817815021549
SCS-DF-MP2 energies (F_SING= 1.20000 F_TRIP= 0.62222 F_PARALLEL= 0.33333):
----------------------------------------------------------------------------
SCS-DF-MP2 -0.552290435057 -154.699327840841
SCS-DF-MP2-F12/3*C(DX,FIX) -0.682282573260 -154.829319979044
SCS-DF-MP2-F12/3*C(FIX) -0.676754391279 -154.823791797063
SCS-DF-MP2-F12/3C(FIX) -0.679821297076 -154.826858702860
Symmetry transformation completed.
Number of N-1 electron functions: 10
Number of N-2 electron functions: 55
Number of singly external CSFs: 1310
Number of doubly external CSFs: 858705
Total number of CSFs: 860016
Length of J-op integral file: 184.78 MB
Length of K-op integral file: 204.79 MB
Length of 3-ext integral record: 0.00 MB
Memory could be reduced to 30.74 Mwords without degradation in triples
Integral transformation finished. Total CPU: 12.97 sec, npass= 1 Memory used: 18.91 MW
Reference energy: -154.14703741
Adding F12 terms to K(Cij), methodcc=6, factor=1.0
ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 1.16708569 -0.57154730 -154.71858471 -0.01642699 -0.00203355 0.22D-02 0.25D-02 1 1 66.64
2 1.17739471 -0.57206415 -154.71910156 -0.00051685 -0.01191006 0.36D-04 0.30D-03 2 2 82.08
3 1.18137770 -0.57242015 -154.71945755 -0.00035599 -0.00275447 0.15D-04 0.16D-04 3 3 96.60
4 1.18250342 -0.57252585 -154.71956325 -0.00010570 -0.00064046 0.94D-06 0.14D-05 4 4 111.23
5 1.18268627 -0.57252512 -154.71956252 0.00000073 -0.00004999 0.25D-06 0.12D-06 5 5 126.08
6 1.18273803 -0.57252140 -154.71955880 0.00000372 -0.00000973 0.33D-07 0.10D-07 6 6 140.59
7 1.18274815 -0.57252100 -154.71955841 0.00000039 -0.00000179 0.40D-08 0.17D-08 6 2 155.55
8 1.18275141 -0.57252087 -154.71955828 0.00000013 -0.00000068 0.77D-09 0.23D-09 6 1 171.96
9 1.18275273 -0.57252097 -154.71955838 -0.00000010 -0.00000023 0.98D-10 0.35D-10 6 3 188.94
10 1.18275295 -0.57252097 -154.71955838 0.00000000 0.00000008 0.10D-10 0.47D-11 6 4 205.72
11 1.18275281 -0.57252098 -154.71955838 -0.00000001 0.00000014 0.16D-11 0.69D-12 6 5 220.19
12 1.18275272 -0.57252098 -154.71955838 0.00000000 0.00000005 0.21D-12 0.82D-13 6 6 234.93
Norm of t1 vector: 0.06005681 S-energy: 0.00000010 T1 diagnostic: 0.00949582
D1 diagnostic: 0.01990233
Adding energy correction from Wij-K(Fij), methodcc=6 factor=1.0
CCSD correlation energy -0.572520978338
MP2-F12 correction (uncoupled) -0.108569447663
C*T doubles correction -0.004330836664
f12b correction 0.014828463096
Total CPU time for triples: 256.77 sec
RESULTS
=======
Reference energy -154.139957878648
F12 singles correction -0.007079527136
F12 singles corrections added to reference energy
New reference energy -154.147037405784
F12a singlet correction -0.093860824540
F12a triplet correction -0.019039459787
F12a total correction -0.112900284327
F12a corrections for ansatz F12/3C(FIX) added to CCSD energy
CCSD-F12a singlet pair energy -0.487407619072
CCSD-F12a triplet pair energy -0.198013739420
CCSD-F12a correlation energy -0.685421262665
Triples (T) contribution -0.019587397478
Total correlation energy -0.705008660143
CCSD-F12a total energy -154.832458668449
CCSD[T]-F12a energy -154.852767294607
CCSD-T-F12a energy -154.851744050781
!CCSD(T)-F12a total energy -154.852046065927
F12b corrections for ansatz F12/3C(FIX) added to CCSD(T)-F12a energy
CCSD-F12b singlet pair energy -0.473918169124
CCSD-F12b triplet pair energy -0.196674726272
CCSD-F12b correlation energy -0.670592799569
Triples (T) contribution -0.019587397478
Total correlation energy -0.690180197047
CCSD-F12b total energy -154.817630205353
CCSD[T]-F12b energy -154.837938831511
CCSD-T-F12b energy -154.836915587685
!CCSD(T)-F12b total energy -154.837217602831
Timing summary (sec):
STEP CPU(USER) SYS CPU(TOT) WALL
Transformation 13.29 5.67 18.96 771.09
CCSD iterations 187.27 15.03 202.30 3737.30
Triples 256.77 4.04 260.81 262.95
MP2-F12 34.50 12.98 47.48 1520.83
F12b energy 9.47 0.16 9.63 11.10
Program statistics:
Available memory in ccsd: 2831154425
Min. memory needed in ccsd: 2414687
Max. memory used in ccsd: 3151052
Max. memory used in cckext: 2491011 (13 integral passes)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 324.88 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 960(1)
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER ABASIS
1380
JKOP
2 5 1.23 700 1000 2100 7360 7350
GEOM BASIS RHF F12ABS EF12
PROGRAMS * TOTAL CCSD(T) HF INT
CPU TIMES * 526.79 501.37 12.08 13.09
REAL TIME * 7730.11 SEC
DISK USED * 899.44 MB
**********************************************************************************************************************************
PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner
BFGS update of hessian
*** Long output written to logfile /home/jorgeag/mike/etanol/C2H5OH/mol-opt/test48/c2h5oh.log ***
Geometry optimization using default procedure for command CCSD(T)-F12
Geometry written to block 1 of record 700
Number of displacements for numerical gradient: 42
Waited for other processes for 631.72 seconds
Making model hessian for Z-matrix coordinates
Quadratic Steepest Descent - Minimum Search
Optimization point 1
Variable Last Current Next Gradient Hessian
E(CCSD(T)-F12) / Hartre 0.00000000 -154.83721760 0.00000000
B1 / ANGSTROM 0.00000000 1.51751304 1.51456802 0.00529372 1.70792516
B2 / ANGSTROM 0.00000000 1.09247664 1.09080612 0.00288312 1.71645995
A1 / DEGREE 0.00000000 110.30506460 110.26896781 0.00001170 0.00006208
B3 / ANGSTROM 0.00000000 1.09249359 1.09081221 0.00290191 1.71636478
A2 / DEGREE 0.00000000 110.31552018 110.27128440 0.00001219 0.00006207
D1 / DEGREE 0.00000000 119.46654436 119.75106641 -0.00000290 0.00005923
B4 / ANGSTROM 0.00000000 1.09338821 1.09148589 0.00333957 1.70911738
A3 / DEGREE 0.00000000 110.80378570 110.28968720 0.00002841 0.00006222
D2 / DEGREE 0.00000000 -120.26923418 -120.12398895 -0.00000021 0.00005455
B5 / ANGSTROM 0.00000000 1.09978622 1.09680379 0.00510740 1.68797658
A4 / DEGREE 0.00000000 109.88422262 110.26505983 -0.00001969 0.00006187
D3 / DEGREE 0.00000000 179.41306314 179.72324509 -0.00003327 0.00006530
B6 / ANGSTROM 0.00000000 1.09979821 1.09680718 0.00512254 1.68791231
A5 / DEGREE 0.00000000 109.88143945 110.26279127 -0.00001977 0.00006187
D4 / DEGREE 0.00000000 61.19216596 60.57987708 0.00003361 0.00006530
B7 / ANGSTROM 0.00000000 1.42683301 1.42492457 0.00476956 2.21057098
A6 / DEGREE 0.00000000 107.71663840 107.49823073 -0.00000670 0.00008939
D5 / DEGREE 0.00000000 -59.69882018 -59.84751336 -0.00000007 0.00007836
B8 / ANGSTROM 0.00000000 0.96133418 0.95940396 0.00486453 2.51496906
A7 / DEGREE 0.00000000 108.14624672 108.24427332 -0.00000549 0.00007164
D6 / DEGREE 0.00000000 179.97518247 179.98153521 -0.00000008 0.00001024
Convergence: 0.00000000 (line search) 0.02286400 0.00755408 (total)
Number of displacements for numerical gradient: 42
Waited for other processes for 506.67 seconds
Optimization point 2
Variable Last Current Next Gradient Hessian
E(CCSD(T)-F12) / Hartre -154.83721760 -154.83729654 0.00000000
B1 / ANGSTROM 1.51751304 1.51456802 1.51302255 0.00190751 1.61414249
B2 / ANGSTROM 1.09247664 1.09080612 1.08993504 0.00111840 1.69113625
A1 / DEGREE 110.30506460 110.26896781 110.17418387 0.00000365 0.00006218
B3 / ANGSTROM 1.09249359 1.09081221 1.08993519 0.00112518 1.69066252
A2 / DEGREE 110.31552018 110.27128440 110.17712475 0.00000360 0.00006217
D1 / DEGREE 119.46654436 119.75106641 119.67695774 0.00000011 0.00006001
B4 / ANGSTROM 1.09338821 1.09148589 1.09078231 0.00078445 1.69152601
A3 / DEGREE 110.80378570 110.28968720 110.42624383 -0.00000691 0.00006686
D2 / DEGREE -120.26923418 -120.12398895 -120.16033395 0.00000007 0.00005564
B5 / ANGSTROM 1.09978622 1.09680379 1.09539277 0.00172895 1.60731367
A4 / DEGREE 109.88422262 110.26505983 110.19181293 0.00000490 0.00006495
D3 / DEGREE 179.41306314 179.72324509 179.72949647 0.00000171 0.00006775
B6 / ANGSTROM 1.09979821 1.09680718 1.09539286 0.00173206 1.60681559
A5 / DEGREE 109.88143945 110.26279127 110.19232537 0.00000485 0.00006494
D4 / DEGREE 61.19216596 60.57987708 60.63239681 -0.00000160 0.00006772
B7 / ANGSTROM 1.42683301 1.42492457 1.42486182 -0.00033394 2.26656306
A6 / DEGREE 107.71663840 107.49823073 107.62790887 -0.00000575 0.00009074
D5 / DEGREE -59.69882018 -59.84751336 -59.81925626 0.00000014 0.00007966
B8 / ANGSTROM 0.96133418 0.95940396 0.95861800 0.00131559 2.45980247
A7 / DEGREE 108.14624672 108.24427332 108.37015008 -0.00000724 0.00007228
D6 / DEGREE 179.97518247 179.98153521 179.98892605 -0.00000006 0.00001033
Convergence: 0.00000000 (line search) 0.00772192 0.00218795 (total)
Number of displacements for numerical gradient: 42
Waited for other processes for 54.37 seconds
Optimization point 3
Variable Last Current Next Gradient Hessian
E(CCSD(T)-F12) / Hartre -154.83729654 -154.83730367 0.00000000
B1 / ANGSTROM 1.51456802 1.51302255 1.51293752 0.00009103 1.57858360
B2 / ANGSTROM 1.09080612 1.08993504 1.08991260 -0.00002806 1.69206763
A1 / DEGREE 110.26896781 110.17418387 110.22242317 -0.00000388 0.00006503
B3 / ANGSTROM 1.09081221 1.08993519 1.08991170 -0.00002657 1.69134841
A2 / DEGREE 110.27128440 110.17712475 110.22445490 -0.00000384 0.00006496
D1 / DEGREE 119.75106641 119.67695774 119.67466599 0.00000109 0.00006039
B4 / ANGSTROM 1.09148589 1.09078231 1.09074393 0.00003693 1.68831888
A3 / DEGREE 110.28968720 110.42624383 110.41340401 0.00000016 0.00006696
D2 / DEGREE -120.12398895 -120.16033395 -120.16204517 0.00000006 0.00005583
B5 / ANGSTROM 1.09680379 1.09539277 1.09531917 0.00003083 1.58950085
A4 / DEGREE 110.26505983 110.19181293 110.21143323 -0.00000080 0.00006576
D3 / DEGREE 179.72324509 179.72949647 179.71942887 0.00000226 0.00006789
B6 / ANGSTROM 1.09680718 1.09539286 1.09531863 0.00003194 1.58870881
A5 / DEGREE 110.26279127 110.19232537 110.21103222 -0.00000073 0.00006570
D4 / DEGREE 60.57987708 60.63239681 60.63544460 -0.00000215 0.00006788
B7 / ANGSTROM 1.42492457 1.42486182 1.42495365 -0.00013564 2.26285913
A6 / DEGREE 107.49823073 107.62790887 107.55124588 0.00000759 0.00009929
D5 / DEGREE -59.84751336 -59.81925626 -59.82252039 0.00000006 0.00007990
B8 / ANGSTROM 0.95940396 0.95861800 0.95861111 -0.00004912 2.46266054
A7 / DEGREE 108.24427332 108.37015008 108.36985570 0.00000029 0.00007232
D6 / DEGREE 179.98153521 179.98892605 179.99203550 -0.00000004 0.00001036
Convergence: 0.00000000 (line search) 0.00189795 0.00057989 (total)
Number of displacements for numerical gradient: 42
Waited for other processes for 17.28 seconds
Optimization point 4
Variable Last Current Next Gradient Hessian
E(CCSD(T)-F12) / Hartre -154.83730367 -154.83730415 0.00000000
B1 / ANGSTROM 1.51302255 1.51293752 1.51292635 0.00003278 1.57394040
B2 / ANGSTROM 1.08993504 1.08991260 1.08995082 -0.00005653 1.69211797
A1 / DEGREE 110.17418387 110.22242317 110.22231118 0.00000004 0.00006364
B3 / ANGSTROM 1.08993519 1.08991170 1.08995016 -0.00005714 1.69158770
A2 / DEGREE 110.17712475 110.22445490 110.22397875 0.00000005 0.00006371
D1 / DEGREE 119.67695774 119.67466599 119.67306142 -0.00000009 0.00006039
B4 / ANGSTROM 1.09078231 1.09074393 1.09078131 -0.00006316 1.69574874
A3 / DEGREE 110.42624383 110.41340401 110.42476269 -0.00000085 0.00006785
D2 / DEGREE -120.16033395 -120.16204517 -120.16294361 0.00000004 0.00005581
B5 / ANGSTROM 1.09539277 1.09531917 1.09535704 -0.00004670 1.59397719
A4 / DEGREE 110.19181293 110.21143323 110.21467466 -0.00000034 0.00006532
D3 / DEGREE 179.72949647 179.71942887 179.71889468 -0.00000043 0.00006916
B6 / ANGSTROM 1.09539286 1.09531863 1.09535667 -0.00004704 1.59331257
A5 / DEGREE 110.19232537 110.21103222 110.21428832 -0.00000033 0.00006532
D4 / DEGREE 60.63239681 60.63544460 60.63056506 0.00000052 0.00006955
B7 / ANGSTROM 1.42486182 1.42495365 1.42498539 -0.00008520 2.24694228
A6 / DEGREE 107.62790887 107.55124588 107.56192542 -0.00000161 0.00011605
D5 / DEGREE -59.81925626 -59.82252039 -59.82514671 0.00000005 0.00007994
B8 / ANGSTROM 0.95861800 0.95861111 0.95865319 -0.00010169 2.46274923
A7 / DEGREE 108.37015008 108.36985570 108.37394365 -0.00000045 0.00007270
D6 / DEGREE 179.98892605 179.99203550 179.99420072 -0.00000003 0.00001036
Convergence: 0.00000000 (line search) 0.00036562 0.00015239 (total)
END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 8936.7 SEC
ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS
1 -154.83721760 -154.83729654 -0.00007894 0.00280132 0.00755408 0.00035972 0.01068646 0.02286400 0.00108876
2 -154.83729654 -154.83730367 -0.00000713 0.00100941 0.00218795 0.00010419 0.00292051 0.00772192 0.00036771
3 -154.83730367 -154.83730415 -0.00000048 0.00043461 0.00057989 0.00002761 0.00133802 0.00189795 0.00009038
4 -154.83730415 -154.83730417 -0.00000002 0.00009228 0.00015239 0.00000726 0.00019825 0.00036562 0.00001741
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 322.12 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 960(1)
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER ABASIS
1380
JKOP
2 6 1.23 700 1000 2100 7360 7350 5600
GEOM BASIS RHF F12ABS EF12 GINFO
PROGRAMS * TOTAL OPTG CCSD(T) HF INT
CPU TIMES * 9463.52 8936.71 501.37 12.08 13.09
REAL TIME * 57908.39 SEC
DISK USED * 922.07 MB
**********************************************************************************************************************************
PROGRAM * HESSIAN
Computing numerical hessian using default procedure for command CCSD(T)-F12
Using no symmetry in wavefunction calculations
Running default procedure: HF-SCF000 CCSD(T)-F12
Numerically approximating hessian using central energy differences
Task list generated. Total number of displacements: 756
Waited for other processes for ****** seconds
Tasks on processor 0 finished. CPU= 11767.86 sec, Elapsed= 129059.02 sec. Waiting for other processors...
Tasks on processor 0 finished. CPU= 11770.21 sec, Elapsed= 129331.40 sec. All tasks on all processors finished.
CCSD(T)-F12 hessian saved to record 5300.2
FREQUENCIES * CALCULATION OF HARMONIC VIBRATIONAL SPECTRA FOR CCSD(T)-F12
Permanent Dipole Moment [debye]
1- 3 0.000000 0.000000 0.000000
Dipole Moment Norm 0.0000000 [debye]
Dipole Moment Derivatives [debye/ang]
1 2 3 4 5 6 7 8
1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
9 10 11 12 13 14 15 16
1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
17 18 19 20 21 22 23 24
1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
25 26 27
1 0.0000000 0.0000000 0.0000000
2 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 0.0000000
Projecting out rotations and translations
Low Vibration Wavenumber
Nr [1/cm]
1 0.00
2 0.00
3 0.00
4 0.00
5 0.00
6 0.00
Vibration Wavenumber
Nr [1/cm]
1 239.04
2 283.90
3 416.20
4 820.26
5 909.61
6 1052.35
7 1117.21
8 1188.51
9 1281.57
10 1308.80
11 1409.83
12 1464.08
13 1494.94
14 1512.26
15 1539.56
16 3006.33
17 3039.40
18 3048.06
19 3126.53
20 3131.93
21 3861.75
FREQUENCIES * CALCULATION OF NORMAL MODES FOR CCSD(T)-F12
Atomic Coordinates
Nr Atom Charge X Y Z
1 C 6.00 0.473794949 0.000005011 -2.378603452
2 C 6.00 -1.091176540 -0.000007986 0.014060194
3 H 1.00 1.676519201 1.670858105 -2.442662833
4 H 1.00 1.675994642 -1.671207554 -2.443090786
5 H 1.00 -0.749050343 0.000408778 -4.037975626
6 H 1.00 -2.306649686 -1.674420710 0.073691233
7 H 1.00 -2.306647940 1.674405018 0.073694625
8 O 8.00 0.612612573 -0.000010311 2.099353340
9 H 1.00 -0.357433074 0.000155483 3.629345802
Frequencies dumped to record 5400.2
Gradient norm at reference geometry: 0.54436D-04
Normal Modes
1 A 2 A 3 A 4 A 5 A
Wavenumbers [cm-1] 239.04 283.90 416.20 820.26 909.61
Intensities [km/mol] 0.00 0.00 0.00 0.00 0.00
Intensities [relative] 0.00 0.00 0.00 0.00 0.00
CX1 0.00010 0.00012 -0.02668 -0.00009 0.00399
CY1 0.01835 0.02220 0.00031 -0.04564 -0.00005
CZ1 0.00043 0.00056 -0.12057 -0.00055 0.14245
CX2 -0.00051 -0.00065 0.11504 0.00008 0.10372
CY2 0.03637 -0.06545 -0.00012 -0.05933 -0.00014
CZ2 0.00001 0.00002 -0.00634 0.00000 0.00293
HX3 -0.28231 0.17806 -0.04715 -0.28667 -0.06342
HY3 0.21171 -0.09768 0.00754 0.18028 0.03322
HZ3 -0.23261 0.21488 -0.30697 0.32341 -0.12352
HX4 0.28297 -0.17723 -0.04762 0.28710 -0.06235
HY4 0.21170 -0.09731 -0.00742 0.18045 -0.03247
HZ4 0.23577 -0.21109 -0.30652 -0.32315 -0.12480
HX5 0.00120 0.00159 -0.25846 0.00034 -0.37985
HY5 -0.42781 0.35767 -0.00040 0.18105 0.00019
HZ5 -0.00040 -0.00030 0.04588 -0.00067 0.41968
HX6 -0.06403 0.04712 0.10319 -0.34914 0.08110
HY6 0.08055 -0.10155 0.00623 0.20998 0.00347
HZ6 -0.03029 -0.00619 -0.04235 0.24043 -0.13106
HX7 0.06341 -0.04784 0.10235 0.34970 0.08261
HY7 0.08070 -0.10129 -0.00732 0.21003 -0.00268
HZ7 0.03113 0.00716 -0.04140 -0.23913 -0.13204
OX8 0.00015 0.00019 -0.04335 -0.00008 -0.05700
OY8 -0.08503 -0.01405 -0.00048 0.01953 0.00000
OZ8 -0.00056 -0.00072 0.13474 0.00033 -0.09769
HX9 0.00131 0.00168 -0.21704 0.00017 -0.03678
HY9 0.54077 0.77851 0.00674 -0.02085 0.00054
HZ9 0.00012 0.00016 0.02486 0.00050 -0.08987
6 A 7 A 8 A 9 A 10 A
Wavenumbers [cm-1] 1052.35 1117.21 1188.51 1281.57 1308.80
Intensities [km/mol] 0.00 0.00 0.00 0.00 0.00
Intensities [relative] 0.00 0.00 0.00 0.00 0.00
CX1 0.12326 -0.02943 -0.00002 -0.07234 0.00013
CY1 -0.00001 -0.00004 -0.08874 -0.00011 -0.08310
CZ1 -0.05830 -0.05881 -0.00001 -0.02353 0.00000
CX2 -0.07895 0.11105 0.00001 0.08144 -0.00012
CY2 0.00001 0.00008 0.14080 -0.00001 0.02550
CZ2 0.12286 0.13877 -0.00006 0.00620 -0.00012
HX3 0.08272 0.05461 -0.20532 0.00722 -0.17339
HY3 0.01996 -0.04538 0.07782 -0.04547 0.05150
HZ3 -0.31542 0.11820 0.18969 0.20234 0.15315
HX4 0.08268 0.05443 0.20528 0.00738 0.17329
HY4 -0.01996 0.04520 0.07771 0.04542 0.05117
HZ4 -0.31524 0.11890 -0.18958 0.20336 -0.15344
HX5 -0.10663 0.20516 -0.00016 0.07557 -0.00045
HY5 -0.00001 0.00026 0.18305 0.00064 0.11986
HZ5 0.09690 -0.21952 0.00018 -0.12127 0.00050
HX6 -0.09458 0.08501 0.39550 0.08138 -0.02584
HY6 0.00259 0.01403 -0.13535 -0.00658 0.00828
HZ6 0.05477 0.26788 0.20085 -0.29812 -0.61648
HX7 -0.09465 0.08422 -0.39520 0.08140 0.02602
HY7 -0.00258 -0.01435 -0.13513 0.00658 0.00853
HZ7 0.05483 0.26833 -0.20111 -0.29606 0.61780
OX8 -0.04913 -0.07975 -0.00002 -0.05916 0.00006
OY8 0.00001 0.00000 -0.04363 0.00009 0.02757
OZ8 -0.03627 -0.08471 0.00003 0.00758 0.00002
HX9 0.38219 -0.19017 0.00032 0.57759 -0.00063
HY9 -0.00017 -0.00028 0.00403 -0.00056 0.00947
HZ9 0.23054 -0.16199 0.00024 0.39596 -0.00040
11 A 12 A 13 A 14 A 15 A
Wavenumbers [cm-1] 1409.83 1464.08 1494.94 1512.26 1539.56
Intensities [km/mol] 0.00 0.00 0.00 0.00 0.00
Intensities [relative] 0.00 0.00 0.00 0.00 0.00
CX1 -0.07282 0.01605 -0.00060 -0.04595 -0.01059
CY1 0.00003 0.00034 -0.04631 0.00055 0.00033
CZ1 0.09667 -0.06911 -0.00047 -0.00992 -0.00738
CX2 -0.00178 -0.03569 -0.00077 0.01014 -0.08311
CY2 0.00006 0.00018 -0.02355 0.00030 0.00013
CZ2 0.04152 0.13604 0.00070 -0.03763 0.00084
HX3 0.13508 0.05616 -0.12414 0.48824 0.14866
HY3 -0.15503 -0.01568 0.04279 -0.36726 -0.10869
HZ3 -0.39954 0.18568 -0.46486 0.05983 0.01609
HX4 0.13528 0.05463 0.13879 0.48509 0.14657
HY4 0.15514 0.01502 0.05332 0.36597 0.10797
HZ4 -0.40242 0.17756 0.46666 0.04928 0.01079
HX5 0.43726 -0.18010 -0.00415 -0.25953 -0.09611
HY5 -0.00149 -0.00551 0.69447 -0.00814 -0.00448
HZ5 -0.29069 0.07981 0.00273 0.16846 0.05663
HX6 -0.00290 -0.07240 -0.03721 -0.16195 0.50702
HY6 -0.00839 -0.00930 0.00196 0.12036 -0.39514
HZ6 -0.22268 -0.45527 0.02358 0.10120 0.02542
HX7 -0.00269 -0.07260 0.03843 -0.16312 0.50638
HY7 0.00846 0.00930 0.00416 -0.12042 0.39521
HZ7 -0.22209 -0.45468 -0.02916 0.10187 0.02553
OX8 0.01710 0.04631 0.00047 0.00120 -0.00519
OY8 -0.00001 -0.00003 0.00186 -0.00002 0.00001
OZ8 -0.00286 -0.00775 0.00002 0.00445 -0.00306
HX9 -0.08450 -0.28668 -0.00298 0.01898 -0.01357
HY9 0.00040 0.00040 0.00635 -0.00030 -0.00046
HZ9 -0.06386 -0.20759 -0.00204 0.01526 -0.00793
16 A 17 A 18 A 19 A 20 A
Wavenumbers [cm-1] 3006.33 3039.40 3048.06 3126.53 3131.93
Intensities [km/mol] 0.00 0.00 0.00 0.00 0.00
Intensities [relative] 0.00 0.00 0.00 0.00 0.00
CX1 -0.00462 -0.00008 0.02415 -0.07386 0.00219
CY1 0.00005 0.01166 -0.00010 -0.00262 -0.08749
CZ1 -0.00321 -0.00015 -0.04235 -0.04701 0.00144
CX2 0.06351 -0.00002 -0.00287 -0.00520 0.00020
CY2 -0.00002 -0.08961 0.00016 -0.00025 -0.01347
CZ2 -0.00746 0.00002 0.00210 -0.00032 0.00002
HX3 0.00160 -0.05530 -0.31698 0.23658 0.38765
HY3 0.00588 -0.07573 -0.45150 0.35574 0.52374
HZ3 -0.00096 0.00055 0.00733 -0.02206 -0.01710
HX4 0.00215 0.05475 -0.31774 0.21246 -0.40052
HY4 -0.00651 -0.07527 0.45284 -0.32356 0.54337
HZ4 -0.00096 -0.00073 0.00744 -0.02109 0.01833
HX5 0.04167 0.00140 0.35811 0.44242 -0.01360
HY5 0.00005 0.00357 -0.00017 -0.00081 -0.01776
HZ5 0.04564 0.00188 0.47341 0.60690 -0.01863
HX6 -0.38111 0.38977 0.01152 0.02332 0.05208
HY6 -0.56883 0.53492 0.01507 0.03301 0.07363
HZ6 0.02349 -0.03080 -0.00292 -0.00254 -0.00670
HX7 -0.38114 -0.38958 0.01285 0.02136 -0.05404
HY7 0.56902 0.53443 -0.01692 -0.03034 0.07615
HZ7 0.02345 0.03060 -0.00301 -0.00222 0.00669
OX8 0.00047 0.00001 -0.00006 0.00035 0.00000
OY8 0.00000 0.00032 0.00000 0.00001 0.00020
OZ8 0.00203 0.00001 -0.00002 0.00028 0.00000
HX9 0.00761 -0.00011 -0.00040 0.00029 -0.00014
HY9 0.00005 0.00181 -0.00002 -0.00008 0.00086
HZ9 0.00417 -0.00003 -0.00226 0.00056 -0.00003
21 A
Wavenumbers [cm-1] 3861.75
Intensities [km/mol] 0.00
Intensities [relative] 0.00
CX1 -0.00030
CY1 0.00001
CZ1 -0.00005
CX2 0.00215
CY2 0.00001
CZ2 0.00019
HX3 -0.00074
HY3 -0.00098
HZ3 0.00057
HX4 -0.00071
HY4 0.00092
HZ4 0.00056
HX5 0.00102
HY5 -0.00001
HZ5 0.00025
HX6 0.00102
HY6 -0.00080
HZ6 0.00254
HX7 0.00104
HY7 0.00075
HZ7 0.00254
OX8 0.03040
OY8 0.00000
OZ8 -0.05236
HX9 -0.50634
HY9 0.00005
HZ9 0.82309
Normal Modes of low/zero frequencies
1 2 3 4 5
Wavenumbers [cm-1] 0.00 0.00 0.00 0.00 0.00
Intensities [km/mol] 0.00 0.00 0.00 0.00 0.00
Intensities [relative] 0.00 0.00 0.00 0.00 0.00
CX1 0.21718 0.00532 0.00007 -0.00897 0.00895
CY1 -0.00686 0.16798 -0.03206 0.00165 -0.03234
CZ1 0.03251 0.00922 -0.00832 0.09195 -0.10934
CX2 0.09789 0.01044 -0.07660 0.03613 0.06907
CY2 -0.00361 0.17740 0.03102 -0.03222 0.01647
CZ2 -0.04552 0.01256 -0.05847 0.12145 -0.07002
HX3 0.22000 0.08230 -0.03479 -0.11438 -0.01367
HY3 -0.00669 0.11415 -0.00811 0.07496 -0.01905
HZ3 0.08995 0.05050 -0.03798 0.02478 -0.18740
HX4 0.22076 -0.07194 0.03906 0.09404 0.02836
HY4 -0.00670 0.11419 -0.00814 0.07491 -0.01907
HZ4 0.09496 -0.03722 0.09841 0.11381 -0.09170
HX5 0.29991 0.00179 0.05324 -0.04027 -0.03274
HY5 -0.00963 0.26797 -0.12681 -0.11881 -0.09523
HZ5 -0.02846 0.01184 -0.04752 0.11499 -0.07863
HX6 0.09528 -0.06671 -0.04152 0.14168 0.09163
HY6 -0.00379 0.23193 0.00660 -0.10643 0.00289
HZ6 -0.10360 -0.02879 -0.02908 0.18896 0.00845
HX7 0.09455 0.08784 -0.11550 -0.06718 0.04951
HY7 -0.00379 0.23193 0.00660 -0.10643 0.00289
HZ7 -0.10864 0.05911 -0.16576 0.09976 -0.08742
OX8 -0.00608 0.01489 -0.14342 0.07543 0.12146
OY8 -0.00009 0.04403 0.15377 0.12959 0.09760
OZ8 0.03943 0.00892 -0.00387 0.08934 -0.11283
HX9 -0.08236 0.01817 -0.19245 0.10426 0.15990
HY9 0.00200 0.04864 0.19479 0.10984 0.12920
HZ9 -0.00894 0.01100 -0.03496 0.10762 -0.08846
6
Wavenumbers [cm-1] 0.00
Intensities [km/mol] 0.00
Intensities [relative] 0.00
CX1 0.00568
CY1 0.15900
CZ1 -0.03321
CX2 -0.00857
CY2 -0.10551
CZ2 -0.04253
HX3 -0.18299
HY3 0.29742
HZ3 0.03501
HX4 0.19516
HY4 0.29738
HZ4 -0.08712
HX5 0.01552
HY5 0.08128
HZ5 -0.04048
HX6 0.18053
HY6 -0.24521
HZ6 -0.11096
HX7 -0.19838
HY7 -0.24521
HZ7 0.01142
OX8 -0.02099
OY8 0.01106
OZ8 -0.03238
HX9 -0.03012
HY9 -0.15461
HZ9 -0.03816
Zero point energy: 0.08031024 [H] 17626.06 [1/CM] 210.85 [KJ/MOL]
Frequency information read from record 5400.2
Recomputing wavefunction at initial geometry
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 322.12 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 960(1)
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER ABASIS
1380
JKOP
2 9 1.25 700 1000 2100 7360 7350 5600 5300 5400 5450
GEOM BASIS RHF F12ABS EF12 GINFO HESS FREQ NMOD
PROGRAMS * TOTAL FREQ OPTG CCSD(T) HF INT
CPU TIMES * 20130.37 10666.84 8936.71 501.37 12.08 13.09
REAL TIME * 193915.08 SEC
DISK USED * 922.07 MB
**********************************************************************************************************************************
OPTG(CCSD(T)) CCSD(T)-F12 HF-SCF
-154.83730417 -154.83721760 -154.13995788
**********************************************************************************************************************************
Variable memory released
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