initial guess in molpro
Iwona Dabkowska
mega at etoh.chem.univ.gda.pl
Mon Feb 9 12:11:43 GMT 2004
Dear Molpro Support,
Attached, please find two output files, where I want to perform basically
the same calculation -CCSD(T)/6-31G*(0.25) energy of one part of the
system in the basis set of the whole system.
The only difference is that in one case I am asking first for hf en. in
STO-3G basis set, whereas in the other -I am starting from the
default initial guess.
So the result should be the same, but it is not, and in terms of absolute
energy the discrepacy is huge (over 1 Ha).
I am the beginer with Molpro, so maybe I am talking about something well
known, but I find this instability in the wave function very worrying, and
the lack of any warning very misleading.
Also, I would like to know if there is a way to dump the file with guess
during the calculation, so I could start the next one from the given
guess? (not in one job)
Sincerely,
Iwona Dabkowska
**** ****
University of Gdansk Czech Academy of Science
Department of Chemistry Center for Complex Molecular Systems and Biomolecules
ul. Sobieskiego 18 Flemingovo n. 2
80-952 Gdansk, POLAND 166 10 Praha 6, CZECH REPUBLIC
phone: +48-58-3450-333 phone: +420-2-20183-333
-------------- next part --------------
ARMCI configured for 4 cluster nodes
MPP nodes nproc
m360 2
m361 2
m362 2
m363 2
ga_uses_ma=false, calling ma_init with nominal heap. Any -G option will be ignored.
Primary working directories: /scratch/mega
Secondary working directories: /scratch/mega
blaslib=default
MPP tuning parameters: Latency= 5 Microseconds, Broadcast speed= 300 MB/sec
default implementation of scratch files=ga
Including file /home/scicons/apps/molpro2002.6_intel/bin/molproi.rc
***, uu4 planar H-bonded
***,uu4 planar H-bonded
memory,474,M
geometry={option=angstrom,Z;
O,0,-1.409668, 1.078919, 0.000000;
C,0,-0.598749, 1.974932, 0.000000;
N,0, 0.742558, 1.760803, 0.000000;
C,0, 1.651097, 2.787277, 0.000000;
C,0, 1.287443, 4.067344, 0.000000;
C,0,-0.133213, 4.401678, 0.000000;
N,0,-0.969659, 3.285438, 0.000000;
O,0,-0.598749, 5.500439, 0.000000;
H,0, 1.998621, 4.867149, 0.000000;
H,0, 1.045851, 0.801992, 0.000000;
H,0,-1.950871, 3.463316, 0.000000;
H,0, 2.678581, 2.477816, 0.000000;
O,0, 1.409668, -1.078919, 0.000000;
C,0, 0.598749, -1.974932, 0.000000;
N,0,-0.742558, -1.760803, 0.000000;
C,0,-1.651097, -2.787277, 0.000000;
C,0,-1.287443, -4.067344, 0.000000;
C,0, 0.133213, -4.401678, 0.000000;
N,0, 0.969659, -3.285438, 0.000000;
O,0, 0.598749, -5.500439, 0.000000;
H,0,-1.998621, -4.867149, 0.000000;
H,0,-1.045851, -0.801992, 0.000000;
H,0, 1.950871, -3.463316, 0.000000;
H,0,-2.678581, -2.477816, 0.000000}
basis
sp,n,6-31g;c
d,n,0.25;
sp,o,6-31g;c
d,o,0.25;
sp,c,6-31g;c
d,c,0.25;
sp,h,6-31g;c
end
int;
DUMMY,1,2,3,4,5,6,7,8,9,10,11,12;
hf;
ccsd(t);
---
Variables initialized (303), CPU time= 0.04 sec
Default parameters read. Elapsed time= 0.06 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University of Birmingham, 1997
Version 2002.6 linked 15 Dec 2003 19:53:06
**********************************************************************************************************************************
LABEL * UU4 PLANAR H-BONDED
Linux-2.4.20-200401280000_bpnnldevelpnnl24_hp4pnnl24smp/m360(ia64) 64 bit mpp version DATE: 4-Feb-04 TIME: 08:56:29
**********************************************************************************************************************************
Installed patches: configure_xeon dft_orbital_hi enest_dummy fujitsu-ssl2 fujitsu_conf ga_conflict2
ia64root_check modelopt molden_orbital_normalization mpputil mxm_fujitsu nec_parse
opteron2 patcher_printf posinp readop_multipole_np
**********************************************************************************************************************************
Variable memory set to 474000000 words, buffer space 230000 words
Using spherical harmonics
Library entry O S 6-31G selected for orbital group 1
Library entry O P 6-31G selected for orbital group 1
Library entry C S 6-31G selected for orbital group 2
Library entry C P 6-31G selected for orbital group 2
Library entry N S 6-31G selected for orbital group 3
Library entry N P 6-31G selected for orbital group 3
Library entry H S 6-31G selected for orbital group 4
Dummy atoms: O C N C C C N O H H H H
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 O 0.00 -2.663886255 2.038861274 0.000000000
2 O 0.00 -1.131471546 10.394322527 0.000000000
3 O 8.00 2.663886255 -2.038861274 0.000000000
4 O 8.00 1.131471546 -10.394322527 0.000000000
5 C 0.00 -1.131471546 3.732080326 0.000000000
6 C 0.00 3.120120911 5.267189784 0.000000000
7 C 0.00 2.432914496 7.686165661 0.000000000
8 C 0.00 -0.251736068 8.317965310 0.000000000
9 C 6.00 1.131471546 -3.732080326 0.000000000
10 C 6.00 -3.120120911 -5.267189784 0.000000000
11 C 6.00 -2.432914496 -7.686165661 0.000000000
12 C 6.00 0.251736068 -8.317965310 0.000000000
13 N 0.00 1.403231151 3.327435190 0.000000000
14 N 0.00 -1.832389812 6.208577572 0.000000000
15 N 7.00 -1.403231151 -3.327435190 0.000000000
16 N 7.00 1.832389812 -6.208577572 0.000000000
17 H 0.00 3.776846045 9.197577956 0.000000000
18 H 0.00 1.976371815 1.515545125 0.000000000
19 H 0.00 -3.686611629 6.544718252 0.000000000
20 H 0.00 5.061784128 4.682393290 0.000000000
21 H 1.00 -3.776846045 -9.197577956 0.000000000
22 H 1.00 -1.976371815 -1.515545125 0.000000000
23 H 1.00 3.686611629 -6.544718252 0.000000000
24 H 1.00 -5.061784128 -4.682393290 0.000000000
Bond lengths in Bohr (Angstrom)
1--5 2.283699980 2--8 2.255037428 3--9 2.283699980 4-12 2.255037428 5-13 2.566798677
(1.208482073) (1.193314503) (1.208482073) (1.193314503) (1.358291462)
5-14 2.573776414 6--7 2.514696194 6-13 2.590435935 6-20 2.027817297 7--8 2.757991923
(1.361983922) (1.330720014) (1.370799762) (1.073074779) (1.459466579)
7-17 2.022503185 8-14 2.635902670 9-15 2.566798677 9-16 2.573776414 10-11 2.514696194
(1.070262671) (1.394859724) (1.358291462) (1.361983922) (1.330720014)
10-15 2.590435935 10-24 2.027817297 11-12 2.757991923 11-21 2.022503185 12-16 2.635902670
(1.370799762) (1.073074779) (1.459466579) (1.070262671) (1.394859724)
13-18 1.900377812 14-19 1.884443977 15-22 1.900377812 16-23 1.884443977
(1.005636703) (0.997204880) (1.005636703) (0.997204880)
Bond angles
1--5-13 123.07577386 1--5-14 122.05094466 2--8--7 126.20486319 2--8-14 120.19224842
3--9-15 123.07577386 3--9-16 122.05094466 4-12-11 126.20486319 4-12-16 120.19224842
5-13--6 122.44197750 5-13-18 116.62358688 5-14--8 127.35121966 5-14-19 116.07821742
6--7--8 119.10219759 6--7-17 122.49754050 6-13-18 120.93443562 7--6-13 122.62843538
7--6-20 122.62073131 7--8-14 113.60288839 8--7-17 118.40026191 8-14-19 116.57056292
9-15-10 122.44197750 9-15-22 116.62358688 9-16-12 127.35121966 9-16-23 116.07821742
10-11-12 119.10219759 10-11-21 122.49754050 10-15-22 120.93443562 11-10-15 122.62843538
11-10-24 122.62073131 11-12-16 113.60288839 12-11-21 118.40026191 12-16-23 116.57056292
13--5-14 114.87328149 13--6-20 114.75083331 15--9-16 114.87328149 15-10-24 114.75083331
NUCLEAR CHARGE: 58
NUMBER OF PRIMITIVE AOS: 480
NUMBER OF SYMMETRY AOS: 464
NUMBER OF CONTRACTIONS: 240 ( 176A' + 64A" )
NUMBER OF CORE ORBITALS: 8 ( 8A' + 0A" )
NUMBER OF VALENCE ORBITALS: 36 ( 28A' + 8A" )
NUCLEAR REPULSION ENERGY 360.46121681
Eigenvalues of metric
1 0.112E-03 0.113E-03 0.407E-03 0.422E-03 0.505E-03 0.546E-03 0.792E-03 0.798E-03
2 0.112E-01 0.118E-01 0.196E-01 0.208E-01 0.285E-01 0.294E-01 0.302E-01 0.306E-01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
419.955 MB (compressed) written to integral file ( 29.2%)
Node minimum: 50.594 MB, node maximum: 55.050 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 27591744. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15956472 RECORD LENGTH: 524288
Memory used in sort: 16.51 MW
SORT1 READ 179622569. AND WROTE 13095750. INTEGRALS IN 39 RECORDS. CPU TIME: 15.92 SEC, REAL TIME: 16.30 SEC
SORT2 READ 105057693. AND WROTE 220672156. INTEGRALS IN 1680 RECORDS. CPU TIME: 1.88 SEC, REAL TIME: 2.81 SEC
Node minimum: 27576295. Node maximum: 27591744. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 4.44 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700
V H0 H01 AOSYM SMH P2S MOLCAS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 31.02 30.84
REAL TIME * 33.08 SEC
DISK USED * 1.70 GB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 29+ 29-
CONVERGENCE THRESHOLDS: 1.00E-05 (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)
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -356.02295605 1271.955567 -16.554643 -17.223834 0.000000 0
2 0.000D+00 0.440D-01 -378.88050640 1119.996538 14.473711 19.982193 0.000000 0
3 0.303D+00 0.618D-01 -335.63403658 1196.406291 -40.980481 -61.302547 0.000000 1
4 0.435D+00 0.895D-01 -401.05263512 1039.264939 1.878831 30.115061 0.000000 2
5 0.440D+00 0.433D-01 -393.65495884 1001.974941 4.318637 -57.173772 0.000000 3
6 0.246D+00 0.498D-01 -410.12620168 1008.815328 -8.151861 10.504959 0.000000 4
7 0.261D+00 0.151D-01 -410.36562456 992.964985 10.901302 -4.198260 0.000000 5
8 0.190D+00 0.147D-01 -411.53325196 988.144413 -0.531406 -9.719307 0.000000 6
9 0.612D-01 0.363D-02 -411.61932767 995.806181 0.689309 -5.193459 0.000000 7
10 0.347D-01 0.933D-03 -411.62872525 995.900933 0.322749 -5.005167 0.000000 8
11 0.104D-01 0.584D-03 -411.63240855 996.117741 0.423602 -4.629323 0.000000 9
12 0.639D-02 0.351D-03 -411.63428789 996.512952 0.433511 -4.374386 0.000000 9
13 0.554D-02 0.241D-03 -411.63511698 996.734065 0.497257 -4.100517 0.000000 9
14 0.379D-02 0.148D-03 -411.63537670 996.812303 0.500633 -4.042482 0.000000 9
15 0.127D-02 0.727D-04 -411.63553252 996.895818 0.524713 -3.932384 0.000000 9
16 0.152D-02 0.442D-04 -411.63559827 996.928987 0.522491 -3.914366 0.000000 9
17 0.959D-03 0.308D-04 -411.63565523 996.965170 0.541284 -3.849334 0.000000 9
18 0.139D-02 0.182D-04 -411.63567328 996.985351 0.546512 -3.829878 0.000000 9
19 0.975D-03 0.109D-04 -411.63568039 997.002726 0.557659 -3.802929 0.000000 9
20 0.798D-03 0.502D-05 -411.63568111 997.000996 0.559790 -3.800020 0.000000 9
21 0.251D-03 0.165D-05 -411.63568122 997.001457 0.561092 -3.797909 0.000000 9
22 0.884D-04 0.765D-06 -411.63568124 997.000616 0.561204 -3.798324 0.000000 9
23 0.296D-04 0.377D-06 -411.63568124 997.000358 0.561527 -3.797695 0.000000 9
24 0.280D-04 0.260D-06 -411.63568125 996.999917 0.561465 -3.798034 0.000000 9
25 0.912D-05 0.141D-06 -411.63568125 996.999987 0.561536 -3.797863 0.000000 0
Final occupancy: 25 4
!RHF STATE 1.1 ENERGY -411.63568125
Nuclear energy 360.46121681
One-electron energy -1270.59689179
Two-electron energy 498.49999373
Virial quotient -0.99745750
!RHF STATE 1.1 DIPOLE MOMENTS: 0.56153589 -3.79786311 0.00000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 4.49 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700
V H0 H01 AOSYM SMH P2S MOLCAS OPER
2 3 1.17 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL HF-SCF INT
CPU TIMES * 51.90 20.88 30.84
REAL TIME * 54.52 SEC
DISK USED * 1.80 GB
GA USED * 0.14 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.00D-06
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 8 ( 8 0 )
Number of closed-shell orbitals: 21 ( 17 4 )
Number of external orbitals: 211 ( 151 60 )
Setting scratch file implementation to df
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Number of N-1 electron functions: 21
Number of N-2 electron functions: 231
Number of singly external CSFs: 2807
Number of doubly external CSFs: 5260528
Total number of CSFs: 5263336
Length of J-op integral file: 0.00 MB
Length of K-op integral file: 2.19 MB
Length of 3-ext integral record: 0.00 MB
Integral transformation finished. Total CPU: 47.10 sec, npass= 1 Memory used: 57.81 MW
Reference energy: -411.63568125
MP2 correlation energy: -1.03201834
MP2 total energy: -412.66769958
ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 1.43320039 -0.97198644 -412.60766769 0.06003190 -0.06319896 0.28D-01 0.23D-01 0 0 86.65
2 1.49578452 -1.01601593 -412.65169718 -0.04402949 -0.00769666 0.90D-03 0.84D-02 0 0 126.15
3 1.53232769 -1.01687956 -412.65256081 -0.00086363 -0.00216291 0.21D-02 0.12D-01 1 1 165.79
4 1.58549703 -1.01944678 -412.65512803 -0.00256722 -0.00380898 0.98D-03 0.30D-01 2 2 206.14
5 1.53910400 -1.01878761 -412.65446885 0.00065918 -0.00183826 0.10D-02 0.12D-01 3 3 246.34
6 1.53658091 -1.02244222 -412.65812347 -0.00365461 -0.00073175 0.31D-03 0.10D-02 4 4 286.75
7 1.57391152 -1.02609118 -412.66177242 -0.00364896 -0.00044489 0.17D-03 0.16D-02 5 5 327.03
8 1.56934924 -1.02615240 -412.66183365 -0.00006123 -0.00039042 0.19D-03 0.12D-02 6 6 367.43
9 1.56378547 -1.02631471 -412.66199596 -0.00016231 -0.00019920 0.15D-03 0.36D-03 6 4 407.95
10 1.58398763 -1.02709791 -412.66277916 -0.00078320 -0.00012285 0.53D-04 0.25D-03 6 3 448.60
11 1.59306647 -1.02724717 -412.66292841 -0.00014925 -0.00012776 0.38D-04 0.32D-03 6 2 489.23
12 1.59148592 -1.02738247 -412.66306372 -0.00013531 -0.00011933 0.39D-04 0.30D-03 6 1 529.92
13 1.58953397 -1.02734053 -412.66302178 0.00004194 -0.00012040 0.43D-04 0.29D-03 6 5 570.55
14 1.59026665 -1.02739718 -412.66307843 -0.00005665 -0.00011619 0.41D-04 0.26D-03 6 3 611.27
15 1.59315174 -1.02742444 -412.66310569 -0.00002726 -0.00012271 0.34D-04 0.31D-03 6 3 652.15
16 1.58938603 -1.02740203 -412.66308327 0.00002241 -0.00011268 0.42D-04 0.26D-03 6 3 692.88
17 1.59295105 -1.02744626 -412.66312751 -0.00004424 -0.00012003 0.32D-04 0.35D-03 6 3 733.75
18 1.58394084 -1.02738336 -412.66306461 0.00006290 -0.00010346 0.45D-04 0.21D-03 6 6 774.30
19 1.58298445 -1.02759909 -412.66328034 -0.00021573 -0.00008348 0.42D-04 0.17D-03 6 4 814.70
20 1.58365007 -1.02760660 -412.66328784 -0.00000750 -0.00008641 0.36D-04 0.22D-03 6 1 855.38
21 1.58364315 -1.02765107 -412.66333232 -0.00004448 -0.00007086 0.34D-04 0.16D-03 6 5 895.67
22 1.58796697 -1.02770792 -412.66338917 -0.00005685 -0.00004708 0.28D-04 0.91D-04 6 3 936.00
23 1.59066528 -1.02761719 -412.66329843 0.00009073 -0.00003591 0.20D-04 0.13D-03 6 4 976.37
24 1.59876648 -1.02757582 -412.66325707 0.00004137 -0.00002936 0.75D-05 0.11D-03 6 6 1016.65
25 1.59881816 -1.02765530 -412.66333654 -0.00007948 -0.00003616 0.84D-05 0.20D-03 6 2 1056.89
26 1.60070936 -1.02757223 -412.66325348 0.00008306 -0.00002468 0.52D-05 0.63D-04 6 6 1097.10
27 1.60840494 -1.02786015 -412.66354139 -0.00028792 -0.00002096 0.32D-05 0.53D-04 6 3 1137.68
28 1.61185938 -1.02785168 -412.66353292 0.00000847 -0.00002032 0.14D-05 0.51D-04 6 4 1178.13
29 1.61255491 -1.02785490 -412.66353615 -0.00000322 -0.00002074 0.13D-05 0.55D-04 6 1 1218.65
Norm of t1 vector: 0.08898934 S-energy: 0.00000042 T1 diagnostic: 0.03254838
Norm of t2 vector: 0.52356557 P-energy: -1.02785532
?CONVERGENCE NOT REACHED AFTER MAX. ITERATIONS
Memory could be reduced to 132.8 Mword without degradation in triples
CPU time for triples: 739.28 sec
RESULTS
=======
!CCSD ENERGY -412.663536146874
!CCSD[T] ENERGY -412.739301317449 (Triples contribution -0.07576517)
!CCSD-T ENERGY -412.728956931610 (Triples contribution -0.06542078)
Reference energy -411.635681246634
Correlation energy -1.095445715959
!CCSD(T) ENERGY -412.731126962594 (Triples contribution -0.06759082)
Program statistics:
Available memory in ccsd: 473999018
Min. memory needed in ccsd: 12823789
Max. memory used in ccsd: 17690791
Max. memory used in cckext: 16918186 (29 integral passes)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 511.27 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP
2 3 1.17 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL CCSD(T) HF-SCF INT
CPU TIMES * 2009.87 1957.96 20.88 30.84
REAL TIME * 2166.50 SEC
DISK USED * 12.87 GB
GA USED * 0.14 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
CCSD(T) HF-SCF
-412.73112696 -411.63568125
**********************************************************************************************************************************
Variable memory released
-------------- next part --------------
ARMCI configured for 4 cluster nodes
MPP nodes nproc
m80 2
m81 2
m82 2
m83 2
ga_uses_ma=false, calling ma_init with nominal heap. Any -G option will be ignored.
Primary working directories: /scratch/mega
Secondary working directories: /scratch/mega
blaslib=default
MPP tuning parameters: Latency= 5 Microseconds, Broadcast speed= 300 MB/sec
default implementation of scratch files=ga
Including file /home/scicons/apps/molpro2002.6_intel/bin/molproi.rc
***, uu4 planar H-bonded
***,uu4 planar H-bonded
memory,475,M
geometry={option=angstrom,Z;
O,0,-1.409668, 1.078919, 0.000000;
C,0,-0.598749, 1.974932, 0.000000;
N,0, 0.742558, 1.760803, 0.000000;
C,0, 1.651097, 2.787277, 0.000000;
C,0, 1.287443, 4.067344, 0.000000;
C,0,-0.133213, 4.401678, 0.000000;
N,0,-0.969659, 3.285438, 0.000000;
O,0,-0.598749, 5.500439, 0.000000;
H,0, 1.998621, 4.867149, 0.000000;
H,0, 1.045851, 0.801992, 0.000000;
H,0,-1.950871, 3.463316, 0.000000;
H,0, 2.678581, 2.477816, 0.000000;
O,0, 1.409668, -1.078919, 0.000000;
C,0, 0.598749, -1.974932, 0.000000;
N,0,-0.742558, -1.760803, 0.000000;
C,0,-1.651097, -2.787277, 0.000000;
C,0,-1.287443, -4.067344, 0.000000;
C,0, 0.133213, -4.401678, 0.000000;
N,0, 0.969659, -3.285438, 0.000000;
O,0, 0.598749, -5.500439, 0.000000;
H,0,-1.998621, -4.867149, 0.000000;
H,0,-1.045851, -0.801992, 0.000000;
H,0, 1.950871, -3.463316, 0.000000;
H,0,-2.678581, -2.477816, 0.000000}
basis=STO-3G;
DUMMY,1,2,3,4,5,6,7,8,9,10,11,12;
hf;
basis
sp,n,6-31g;c
d,n,0.25;
sp,o,6-31g;c
d,o,0.25;
sp,c,6-31g;c
d,c,0.25;
sp,h,6-31g;c
end
int;
DUMMY,1,2,3,4,5,6,7,8,9,10,11,12;
hf;
ccsd(t);
---
Variables initialized (303), CPU time= 0.04 sec
Default parameters read. Elapsed time= 0.06 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University of Birmingham, 1997
Version 2002.6 linked 15 Dec 2003 19:53:06
**********************************************************************************************************************************
LABEL * UU4 PLANAR H-BONDED
Linux-2.4.20-200401280000_bpnnldevelpnnl24_hp4pnnl24smp/m80(ia64) 64 bit mpp version DATE: 5-Feb-04 TIME: 05:45:43
**********************************************************************************************************************************
Installed patches: configure_xeon dft_orbital_hi enest_dummy fujitsu-ssl2 fujitsu_conf ga_conflict2
ia64root_check modelopt molden_orbital_normalization mpputil mxm_fujitsu nec_parse
opteron2 patcher_printf posinp readop_multipole_np
**********************************************************************************************************************************
SETTING BASIS = STO-3G
Variable memory set to 475000000 words, buffer space 230000 words
Dummy atoms: O C N C C C N O H H H H
Using spherical harmonics
Library entry O S STO-3G selected for orbital group 1
Library entry O P STO-3G selected for orbital group 1
Library entry C S STO-3G selected for orbital group 2
Library entry C P STO-3G selected for orbital group 2
Library entry N S STO-3G selected for orbital group 3
Library entry N P STO-3G selected for orbital group 3
Library entry H S STO-3G selected for orbital group 4
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 O 0.00 -2.663886255 2.038861274 0.000000000
2 O 0.00 -1.131471546 10.394322527 0.000000000
3 O 8.00 2.663886255 -2.038861274 0.000000000
4 O 8.00 1.131471546 -10.394322527 0.000000000
5 C 0.00 -1.131471546 3.732080326 0.000000000
6 C 0.00 3.120120911 5.267189784 0.000000000
7 C 0.00 2.432914496 7.686165661 0.000000000
8 C 0.00 -0.251736068 8.317965310 0.000000000
9 C 6.00 1.131471546 -3.732080326 0.000000000
10 C 6.00 -3.120120911 -5.267189784 0.000000000
11 C 6.00 -2.432914496 -7.686165661 0.000000000
12 C 6.00 0.251736068 -8.317965310 0.000000000
13 N 0.00 1.403231151 3.327435190 0.000000000
14 N 0.00 -1.832389812 6.208577572 0.000000000
15 N 7.00 -1.403231151 -3.327435190 0.000000000
16 N 7.00 1.832389812 -6.208577572 0.000000000
17 H 0.00 3.776846045 9.197577956 0.000000000
18 H 0.00 1.976371815 1.515545125 0.000000000
19 H 0.00 -3.686611629 6.544718252 0.000000000
20 H 0.00 5.061784128 4.682393290 0.000000000
21 H 1.00 -3.776846045 -9.197577956 0.000000000
22 H 1.00 -1.976371815 -1.515545125 0.000000000
23 H 1.00 3.686611629 -6.544718252 0.000000000
24 H 1.00 -5.061784128 -4.682393290 0.000000000
Bond lengths in Bohr (Angstrom)
1--5 2.283699980 2--8 2.255037428 3--9 2.283699980 4-12 2.255037428 5-13 2.566798677
(1.208482073) (1.193314503) (1.208482073) (1.193314503) (1.358291462)
5-14 2.573776414 6--7 2.514696194 6-13 2.590435935 6-20 2.027817297 7--8 2.757991923
(1.361983922) (1.330720014) (1.370799762) (1.073074779) (1.459466579)
7-17 2.022503185 8-14 2.635902670 9-15 2.566798677 9-16 2.573776414 10-11 2.514696194
(1.070262671) (1.394859724) (1.358291462) (1.361983922) (1.330720014)
10-15 2.590435935 10-24 2.027817297 11-12 2.757991923 11-21 2.022503185 12-16 2.635902670
(1.370799762) (1.073074779) (1.459466579) (1.070262671) (1.394859724)
13-18 1.900377812 14-19 1.884443977 15-22 1.900377812 16-23 1.884443977
(1.005636703) (0.997204880) (1.005636703) (0.997204880)
Bond angles
1--5-13 123.07577386 1--5-14 122.05094466 2--8--7 126.20486319 2--8-14 120.19224842
3--9-15 123.07577386 3--9-16 122.05094466 4-12-11 126.20486319 4-12-16 120.19224842
5-13--6 122.44197750 5-13-18 116.62358688 5-14--8 127.35121966 5-14-19 116.07821742
6--7--8 119.10219759 6--7-17 122.49754050 6-13-18 120.93443562 7--6-13 122.62843538
7--6-20 122.62073131 7--8-14 113.60288839 8--7-17 118.40026191 8-14-19 116.57056292
9-15-10 122.44197750 9-15-22 116.62358688 9-16-12 127.35121966 9-16-23 116.07821742
10-11-12 119.10219759 10-11-21 122.49754050 10-15-22 120.93443562 11-10-15 122.62843538
11-10-24 122.62073131 11-12-16 113.60288839 12-11-21 118.40026191 12-16-23 116.57056292
13--5-14 114.87328149 13--6-20 114.75083331 15--9-16 114.87328149 15-10-24 114.75083331
NUCLEAR CHARGE: 58
NUMBER OF PRIMITIVE AOS: 264
NUMBER OF SYMMETRY AOS: 264
NUMBER OF CONTRACTIONS: 88 ( 72A' + 16A" )
NUMBER OF CORE ORBITALS: 8 ( 8A' + 0A" )
NUMBER OF VALENCE ORBITALS: 36 ( 28A' + 8A" )
NUCLEAR REPULSION ENERGY 360.46121681
Eigenvalues of metric
1 0.180E+00 0.180E+00 0.217E+00 0.218E+00 0.219E+00 0.219E+00 0.244E+00 0.245E+00
2 0.604E+00 0.605E+00 0.703E+00 0.704E+00 0.751E+00 0.751E+00 0.976E+00 0.978E+00
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
12.583 MB (compressed) written to integral file ( 55.9%)
Node minimum: 1.573 MB, node maximum: 1.573 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 566900. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 566900 RECORD LENGTH: 524288
Memory used in sort: 1.12 MW
SORT1 READ 2850304. AND WROTE 235733. INTEGRALS IN 1 RECORDS. CPU TIME: 0.60 SEC, REAL TIME: 0.62 SEC
SORT2 READ 1895029. AND WROTE 4536046. INTEGRALS IN 48 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.05 SEC
Node minimum: 565865. Node maximum: 568148. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 3.36 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700
V H0 H01 AOSYM SMH P2S MOLCAS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 2.28 2.04
REAL TIME * 2.60 SEC
DISK USED * 41.28 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 29+ 29-
CONVERGENCE THRESHOLDS: 1.00E-05 (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. Occupancy: 25 5
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -406.76472714 1009.162006 -2.577136 1.567939 0.000000 0
2 0.000D+00 0.182D-01 -406.90059252 1016.319699 -0.084236 0.086781 0.000000 1
3 0.363D-01 0.158D-01 -407.07190825 1012.289421 -1.197892 0.525950 0.000000 2
4 0.157D-01 0.127D-02 -407.07551761 1012.375837 -1.168437 0.532021 0.000000 3
5 0.263D-02 0.579D-03 -407.07615482 1012.309303 -1.154009 0.489767 0.000000 4
6 0.121D-02 0.214D-03 -407.07624774 1012.293621 -1.153308 0.493416 0.000000 5
7 0.528D-03 0.714D-04 -407.07625496 1012.291317 -1.151908 0.490971 0.000000 6
8 0.132D-03 0.299D-04 -407.07625637 1012.287505 -1.151563 0.490112 0.000000 7
9 0.697D-04 0.678D-05 -407.07625644 1012.286859 -1.151428 0.490160 0.000000 8
10 0.149D-04 0.200D-05 -407.07625644 1012.286712 -1.151455 0.489918 0.000000 7
11 0.369D-05 0.503D-06 -407.07625644 1012.286840 -1.151404 0.489948 0.000000 0
Final occupancy: 24 5
!RHF STATE 1.1 ENERGY -407.07625644
Nuclear energy 360.46121681
One-electron energy -1273.68089333
Two-electron energy 506.14342007
Virial quotient -1.00876889
!RHF STATE 1.1 DIPOLE MOMENTS: -1.15140412 0.48994794 0.00000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 3.37 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700
V H0 H01 AOSYM SMH P2S MOLCAS OPER
2 3 0.55 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL HF-SCF INT
CPU TIMES * 2.54 0.27 2.04
REAL TIME * 2.87 SEC
DISK USED * 80.31 MB
GA USED * 0.02 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
Using spherical harmonics
Library entry O S 6-31G selected for orbital group 1
Library entry O P 6-31G selected for orbital group 1
Library entry C S 6-31G selected for orbital group 2
Library entry C P 6-31G selected for orbital group 2
Library entry N S 6-31G selected for orbital group 3
Library entry N P 6-31G selected for orbital group 3
Library entry H S 6-31G selected for orbital group 4
Dummy atoms: O C N C C C N O H H H H
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 O 0.00 -2.663886255 2.038861274 0.000000000
2 O 0.00 -1.131471546 10.394322527 0.000000000
3 O 8.00 2.663886255 -2.038861274 0.000000000
4 O 8.00 1.131471546 -10.394322527 0.000000000
5 C 0.00 -1.131471546 3.732080326 0.000000000
6 C 0.00 3.120120911 5.267189784 0.000000000
7 C 0.00 2.432914496 7.686165661 0.000000000
8 C 0.00 -0.251736068 8.317965310 0.000000000
9 C 6.00 1.131471546 -3.732080326 0.000000000
10 C 6.00 -3.120120911 -5.267189784 0.000000000
11 C 6.00 -2.432914496 -7.686165661 0.000000000
12 C 6.00 0.251736068 -8.317965310 0.000000000
13 N 0.00 1.403231151 3.327435190 0.000000000
14 N 0.00 -1.832389812 6.208577572 0.000000000
15 N 7.00 -1.403231151 -3.327435190 0.000000000
16 N 7.00 1.832389812 -6.208577572 0.000000000
17 H 0.00 3.776846045 9.197577956 0.000000000
18 H 0.00 1.976371815 1.515545125 0.000000000
19 H 0.00 -3.686611629 6.544718252 0.000000000
20 H 0.00 5.061784128 4.682393290 0.000000000
21 H 1.00 -3.776846045 -9.197577956 0.000000000
22 H 1.00 -1.976371815 -1.515545125 0.000000000
23 H 1.00 3.686611629 -6.544718252 0.000000000
24 H 1.00 -5.061784128 -4.682393290 0.000000000
Bond lengths in Bohr (Angstrom)
1--5 2.283699980 2--8 2.255037428 3--9 2.283699980 4-12 2.255037428 5-13 2.566798677
(1.208482073) (1.193314503) (1.208482073) (1.193314503) (1.358291462)
5-14 2.573776414 6--7 2.514696194 6-13 2.590435935 6-20 2.027817297 7--8 2.757991923
(1.361983922) (1.330720014) (1.370799762) (1.073074779) (1.459466579)
7-17 2.022503185 8-14 2.635902670 9-15 2.566798677 9-16 2.573776414 10-11 2.514696194
(1.070262671) (1.394859724) (1.358291462) (1.361983922) (1.330720014)
10-15 2.590435935 10-24 2.027817297 11-12 2.757991923 11-21 2.022503185 12-16 2.635902670
(1.370799762) (1.073074779) (1.459466579) (1.070262671) (1.394859724)
13-18 1.900377812 14-19 1.884443977 15-22 1.900377812 16-23 1.884443977
(1.005636703) (0.997204880) (1.005636703) (0.997204880)
Bond angles
1--5-13 123.07577386 1--5-14 122.05094466 2--8--7 126.20486319 2--8-14 120.19224842
3--9-15 123.07577386 3--9-16 122.05094466 4-12-11 126.20486319 4-12-16 120.19224842
5-13--6 122.44197750 5-13-18 116.62358688 5-14--8 127.35121966 5-14-19 116.07821742
6--7--8 119.10219759 6--7-17 122.49754050 6-13-18 120.93443562 7--6-13 122.62843538
7--6-20 122.62073131 7--8-14 113.60288839 8--7-17 118.40026191 8-14-19 116.57056292
9-15-10 122.44197750 9-15-22 116.62358688 9-16-12 127.35121966 9-16-23 116.07821742
10-11-12 119.10219759 10-11-21 122.49754050 10-15-22 120.93443562 11-10-15 122.62843538
11-10-24 122.62073131 11-12-16 113.60288839 12-11-21 118.40026191 12-16-23 116.57056292
13--5-14 114.87328149 13--6-20 114.75083331 15--9-16 114.87328149 15-10-24 114.75083331
NUCLEAR CHARGE: 58
NUMBER OF PRIMITIVE AOS: 480
NUMBER OF SYMMETRY AOS: 464
NUMBER OF CONTRACTIONS: 240 ( 176A' + 64A" )
NUMBER OF CORE ORBITALS: 8 ( 8A' + 0A" )
NUMBER OF VALENCE ORBITALS: 36 ( 28A' + 8A" )
NUCLEAR REPULSION ENERGY 360.46121681
Eigenvalues of metric
1 0.112E-03 0.113E-03 0.407E-03 0.422E-03 0.505E-03 0.546E-03 0.792E-03 0.798E-03
2 0.112E-01 0.118E-01 0.196E-01 0.208E-01 0.285E-01 0.294E-01 0.302E-01 0.306E-01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
419.955 MB (compressed) written to integral file ( 29.2%)
Node minimum: 50.332 MB, node maximum: 56.099 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 27591744. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15956472 RECORD LENGTH: 524288
Memory used in sort: 16.51 MW
SORT1 READ 179622569. AND WROTE 13095750. INTEGRALS IN 39 RECORDS. CPU TIME: 16.14 SEC, REAL TIME: 16.81 SEC
SORT2 READ 105057693. AND WROTE 220672156. INTEGRALS IN 1600 RECORDS. CPU TIME: 1.79 SEC, REAL TIME: 2.24 SEC
Node minimum: 27576295. Node maximum: 27591744. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 4.44 601 700 960 900 500 950 970 1001 1100 1400
BASINP GEOM ABASIS SYMINP VAR ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700
V H0 H01 AOSYM SMH P2S MOLCAS OPER
2 4 0.71 700 1000 2100 1001
GEOM BASIS RHF BASIS
PROGRAMS * TOTAL INT HF-SCF INT
CPU TIMES * 33.21 30.67 0.27 2.04
REAL TIME * 34.96 SEC
DISK USED * 1.74 GB
GA USED * 0.02 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 29+ 29- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet
CONVERGENCE THRESHOLDS: 1.00E-05 (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)
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Present basis size: 176 64
Previous basis size: 72 16
Previous occupation: 24 5
Previous closed-shells: 24 5
Previous core-orbitals: 8 0
Present occupation: 24 5
Present closed-shells: 24 5
Present core-orbitals: 8 0
Wavefunction symmetry: 1 Singlet
Orbital overlap <old|new>: < 1.1| 1.1> = 0.999845 < 2.1| 2.1> = 0.999845 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999840
< 5.1| 5.1> = 0.999834 < 6.1| 6.1> = 0.999834 < 7.1| 7.1> = 0.999833 < 8.1| 8.1> = 0.999834
< 9.1| 9.1> = 0.999877 <10.1|10.1> = 0.999831 <11.1|11.1> = 0.999872 <12.1|12.1> = 0.999885
<13.1|13.1> = 0.999785 <14.1|14.1> = 0.999581 <15.1|15.1> = 0.999438 <16.1|16.1> = 0.999389
<17.1|17.1> = 0.999213 <18.1|18.1> = 0.999399 <19.1|19.1> = 0.998827 <20.1|20.1> = 0.999019
<21.1|21.1> = 0.998317 <22.1|22.1> = 0.998051 <23.1|23.1> = 0.997233 <24.1|24.1> = 0.996915
< 1.2| 1.2> = 0.998237 < 2.2| 2.2> = 0.997922 < 3.2| 3.2> = 0.997883 < 4.2| 4.2> = 0.996161
< 5.2| 5.2> = 0.997374
Molecular orbital dump at record 2101.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -411.73073285 1017.473241 -1.079271 0.460424 0.000000 0
2 0.000D+00 0.121D-01 -412.28959118 1006.414508 -1.198336 0.477557 0.000000 1
3 0.349D-01 0.304D-02 -412.33088507 1008.644703 -1.793587 0.665543 0.000000 2
4 0.522D-02 0.178D-02 -412.34239904 1008.106571 -1.685578 0.642074 0.000000 3
5 0.222D-02 0.411D-03 -412.34385235 1007.636796 -1.758609 0.663898 0.000000 4
6 0.841D-03 0.203D-03 -412.34417766 1007.800518 -1.780726 0.670634 0.000000 5
7 0.358D-03 0.672D-04 -412.34424380 1007.790212 -1.788627 0.678157 0.000000 6
8 0.175D-03 0.235D-04 -412.34424983 1007.778300 -1.791681 0.678159 0.000000 7
9 0.513D-04 0.640D-05 -412.34425031 1007.780701 -1.791832 0.679636 0.000000 8
10 0.168D-04 0.191D-05 -412.34425033 1007.781129 -1.791908 0.679482 0.000000 8
11 0.283D-05 0.660D-06 -412.34425034 1007.780879 -1.791927 0.679692 0.000000 0
Final occupancy: 24 5
!RHF STATE 1.1 ENERGY -412.34425034
Nuclear energy 360.46121681
One-electron energy -1276.69590670
Two-electron energy 503.89043955
Virial quotient -0.99967323
!RHF STATE 1.1 DIPOLE MOMENTS: -1.79192731 0.67969153 0.00000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 4.49 601 700 960 900 500 950 970 1001 1100 1400
BASINP GEOM ABASIS SYMINP VAR ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700
V H0 H01 AOSYM SMH P2S MOLCAS OPER
2 5 1.44 700 1000 2100 1001 2101
GEOM BASIS RHF BASIS RHF
PROGRAMS * TOTAL HF-SCF INT HF-SCF INT
CPU TIMES * 42.48 9.26 30.67 0.27 2.04
REAL TIME * 44.52 SEC
DISK USED * 1.78 GB
GA USED * 0.14 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.00D-06
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 8 ( 8 0 )
Number of closed-shell orbitals: 21 ( 16 5 )
Number of external orbitals: 211 ( 152 59 )
Setting scratch file implementation to df
Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1)
Number of N-1 electron functions: 21
Number of N-2 electron functions: 231
Number of singly external CSFs: 2727
Number of doubly external CSFs: 5172288
Total number of CSFs: 5175016
Length of J-op integral file: 0.00 MB
Length of K-op integral file: 2.19 MB
Length of 3-ext integral record: 0.00 MB
Integral transformation finished. Total CPU: 46.92 sec, npass= 1 Memory used: 54.22 MW
Reference energy: -412.34425034
MP2 correlation energy: -0.94169647
MP2 total energy: -413.28594681
ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 1.34028313 -0.92687038 -413.27112072 0.01482609 -0.03489320 0.13D-01 0.67D-02 0 0 83.93
2 1.36965111 -0.95396677 -413.29821711 -0.02709639 -0.00370343 0.41D-03 0.13D-02 0 0 120.97
3 1.38122775 -0.95861720 -413.30286754 -0.00465043 -0.00081387 0.35D-03 0.19D-03 1 1 158.19
4 1.39247947 -0.96420314 -413.30845348 -0.00558594 -0.00012236 0.27D-04 0.43D-04 2 2 195.42
5 1.39552028 -0.96475542 -413.30900576 -0.00055227 -0.00001158 0.57D-05 0.29D-05 3 3 233.06
6 1.39647607 -0.96478178 -413.30903211 -0.00002636 -0.00000112 0.53D-06 0.30D-06 4 4 270.84
7 1.39670475 -0.96483081 -413.30908115 -0.00004903 -0.00000019 0.86D-07 0.52D-07 5 5 308.33
8 1.39677634 -0.96484101 -413.30909135 -0.00001020 -0.00000002 0.11D-07 0.54D-08 6 6 346.16
9 1.39677758 -0.96483723 -413.30908756 0.00000379 -0.00000000 0.27D-08 0.11D-08 6 1 383.99
10 1.39678088 -0.96483834 -413.30908868 -0.00000111 -0.00000000 0.91D-09 0.26D-09 6 2 421.75
11 1.39677979 -0.96483730 -413.30908763 0.00000104 -0.00000000 0.14D-09 0.46D-10 6 3 459.39
12 1.39678032 -0.96483773 -413.30908806 -0.00000043 -0.00000000 0.31D-10 0.13D-10 6 4 497.39
Norm of t1 vector: 0.02667315 S-energy: 0.00000070 T1 diagnostic: 0.01781958
Norm of t2 vector: 0.37010717 P-energy: -0.96483843
Memory could be reduced to 131.8 Mword without degradation in triples
CPU time for triples: 695.62 sec
RESULTS
=======
!CCSD ENERGY -413.309088063363
!CCSD[T] ENERGY -413.354086904032 (Triples contribution -0.04499884)
!CCSD-T ENERGY -413.348767932089 (Triples contribution -0.03967987)
Reference energy -412.344250337239
Correlation energy -1.005863671635
!CCSD(T) ENERGY -413.350114008875 (Triples contribution -0.04102595)
Program statistics:
Available memory in ccsd: 474999018
Min. memory needed in ccsd: 12631341
Max. memory used in ccsd: 17432123
Max. memory used in cckext: 16616250 (12 integral passes)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 505.56 601 700 960 900 500 950 970 1001 1100 1400
BASINP GEOM ABASIS SYMINP VAR ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1700 1380
V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP
2 5 1.44 700 1000 2100 1001 2101
GEOM BASIS RHF BASIS RHF
PROGRAMS * TOTAL CCSD(T) HF-SCF INT HF-SCF INT
CPU TIMES * 1235.52 1193.03 9.26 30.67 0.27 2.04
REAL TIME * 1331.35 SEC
DISK USED * 12.72 GB
GA USED * 0.14 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
CCSD(T) HF-SCF HF-SCF
-413.35011401 -412.34425034 -407.07625644
**********************************************************************************************************************************
Variable memory released
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