Primary working directories : /scratch/8115353 Secondary working directories : /scratch/8115353 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/irc-14/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/23-hp/ss/irc-14/avtz/ SHA1 : 2c68d29c09da70e1723824271fadde4bcd5f07a0 ARCHNAME : Linux/x86_64 FC : /users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/bin/intel64/ifort FCVERSION : 12.1.6 BLASLIB : -L/users/software/kemi/intel/Compiler/composer_xe_2011_sp1.13.367/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core id : kiku Nodes nprocs node118.steno.dcsc.ku.dk 7 Number of processes for MPI-2 version of Molpro: nprocs(total)= 8 nprocs(compute)= 7 nprocs(helper)= 1 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=20; mindgv=20; mindgc=8; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf geometry={angstrom C 0.2330666207 0.9290622867 1.8356544897 H 0.2996715685 1.9901830866 2.0716491014 H -0.6491500382 0.5118439557 2.3188721233 H 1.1069674013 0.4310535914 2.2707388021 C 0.1855032692 0.7220349153 0.3629047042 H 1.6242907408 -2.3519122792 -0.5868011967 C -0.417230416 -0.4956629636 -0.2583969115 C -1.9225967422 -0.6217049876 -0.036226359 H -2.1234217796 -0.6873078094 1.0342109874 H -2.2483616917 -1.5652006405 -0.4762271156 C -2.6900632404 0.5412403021 -0.6504875733 H -2.5010306322 0.6157602917 -1.7219374104 H -3.7614045055 0.4104276995 -0.5058088514 H -2.400954061 1.4896438456 -0.1972192031 O 0.8722048321 1.5745116823 -0.3844260806 O 1.8882707708 0.9080509696 -1.2518911798 H 2.1916904623 0.1882873465 -0.6785520419 H -0.2032069102 -0.4818289044 -1.3301304275 O 0.1206844329 -1.69768041 0.3194673392 O 1.5328149183 -1.7123069783 0.1270338035 } basis=sto-3g rhf basis=vdz rhf basis=vdz-f12 rhf rccsd(t)-f12a,gem_beta=0.9 Variables initialized (766), CPU time= 0.01 sec Commands initialized (545), CPU time= 0.01 sec, 513 directives. Default parameters read. Elapsed time= 0.22 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2012.1 linked 19 Dec 2012 23:57:02 ********************************************************************************************************************************** LABEL * Linux-2.6.32-696.10.3.el6.x86_64/node118.steno.dcsc.ku.dk(x86_64) 64 bit mpp version DATE: 16-Nov-17 TIME: 10:43:09 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 1950000000 words, buffer space 230000 words SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 Library entry O S STO-3G selected for orbital group 9 Library entry O P STO-3G selected for orbital group 9 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.440432083 1.755673281 3.468884257 2 H 1.00 0.566297194 3.760900985 3.914849442 3 H 1.00 -1.226715790 0.967244898 4.382033247 4 H 1.00 2.091865225 0.814573236 4.291074452 5 C 6.00 0.350550375 1.364448247 0.685790503 6 H 1.00 3.069464658 -4.444470093 -1.108893555 7 C 6.00 -0.788451220 -0.936667255 -0.488299396 8 C 6.00 -3.633181304 -1.174852161 -0.068457897 9 H 1.00 -4.012685625 -1.298823528 1.954375528 10 H 1.00 -4.248787842 -2.957800551 -0.899938825 11 C 6.00 -5.083482801 1.022795942 -1.229243365 12 H 1.00 -4.726262941 1.163618314 -3.253990121 13 H 1.00 -7.108024385 0.775595949 -0.955840204 14 H 1.00 -4.537145629 2.815018902 -0.372690282 15 O 8.00 1.648228263 2.975395870 -0.726460010 16 O 8.00 3.568314619 1.715967646 -2.365731476 17 H 1.00 4.141694739 0.355811519 -1.282277525 18 H 1.00 -0.384005408 -0.910524672 -2.513582227 19 O 8.00 0.228060527 -3.208151034 0.603705779 20 O 8.00 2.896600406 -3.235791242 0.240059098 Bond lengths in Bohr (Angstrom) 1-2 2.058073156 1-3 2.057873277 1-4 2.070965338 1-5 2.811893774 5-7 2.823286078 ( 1.089085409) ( 1.088979637) ( 1.095907658) ( 1.487990099) ( 1.494018647) 5-15 2.504709895 6-20 1.819466921 7- 8 2.885392206 7-18 2.065437095 7-19 2.717611082 ( 1.325435391) ( 0.962820427) ( 1.526883795) ( 1.092982238) ( 1.438097847) 8- 9 2.061855353 8-10 2.061367727 8-11 2.877577891 11-12 2.060833907 11-13 2.057820632 ( 1.091086861) ( 1.090828820) ( 1.522748637) ( 1.090546335) ( 1.088951778) 11-14 2.060153059 15-16 2.821365273 16-17 1.831027557 19-20 2.693345128 ( 1.090186046) ( 1.493002201) ( 0.968938052) ( 1.425256858) Bond angles 1- 5- 7 122.54046817 1- 5-15 116.87315893 2- 1- 3 109.06751483 2- 1- 4 107.93643694 2-1-5 110.60882471 3-1-4 107.20235332 3-1-5 111.09948123 4-1-5 110.80607819 5- 7- 8 113.86086020 5- 7-18 108.56982277 5- 7-19 111.29957319 5-15-16 113.14684341 6-20-19 101.59848019 7- 5-15 119.91740774 7- 8- 9 109.21908407 7- 8-10 107.88687326 7- 8-11 112.03414634 7-19-20 108.96107537 8- 7-18 109.68072274 8- 7-19 103.96385083 8-11-12 111.17086684 8-11-13 110.51867733 8-11-14 111.28550862 9- 8-10 106.78355927 9- 8-11 110.42055986 10- 8-11 110.32443961 12-11-13 108.01566181 12-11-14 107.64253311 13-11-14 108.06937494 15-16-17 101.58998188 18- 7-19 109.35065088 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 168 NUMBER OF SYMMETRY AOS: 168 NUMBER OF CONTRACTIONS: 56 ( 56A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 509.43410940 Eigenvalues of metric 1 0.201E+00 0.213E+00 0.231E+00 0.261E+00 0.305E+00 0.330E+00 0.350E+00 0.355E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.340 MB (compressed) written to integral file ( 72.7%) Node minimum: 1.049 MB, node maximum: 1.049 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 182742. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 182742 RECORD LENGTH: 524288 Memory used in sort: 0.74 MW SORT1 READ 1403988. AND WROTE 164161. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.07 SEC SORT2 READ 1146573. AND WROTE 1274406. INTEGRALS IN 28 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC Node minimum: 181374. Node maximum: 182742. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 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 * 0.44 0.32 REAL TIME * 1.46 SEC DISK USED * 33.78 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 37 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -488.53382148 1380.228313 -0.68867 -1.08012 0.30983 0 start 2 0.000D+00 0.813D-02 -488.63009086 1376.685093 -0.24586 -0.75908 -0.09808 1 diag,B 3 0.135D-01 0.258D-02 -488.64430096 1375.241756 -0.24429 -0.68428 -0.05494 2 diag,B 4 0.455D-02 0.965D-03 -488.64814945 1374.897737 -0.25227 -0.65654 -0.05048 3 diag,B 5 0.234D-02 0.430D-03 -488.64947863 1374.901841 -0.27286 -0.65772 -0.04011 4 diag,B 6 0.138D-02 0.206D-03 -488.64982600 1374.907612 -0.28799 -0.66235 -0.02787 5 diag,B 7 0.838D-03 0.799D-04 -488.64986939 1374.903165 -0.29106 -0.66431 -0.02294 6 fixocc 8 0.303D-03 0.311D-04 -488.64987579 1374.906361 -0.29140 -0.66484 -0.02180 7 diag,B 9 0.140D-03 0.125D-04 -488.64987663 1374.906993 -0.29085 -0.66513 -0.02189 8 diag,B 10 0.522D-04 0.568D-05 -488.64987681 1374.906716 -0.29062 -0.66516 -0.02188 9 orth 11 0.308D-04 0.153D-05 -488.64987682 1374.906664 -0.29056 -0.66513 -0.02191 9 diag,B 12 0.614D-05 0.616D-06 -488.64987682 1374.906705 -0.29057 -0.66511 -0.02190 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.649876820775 Nuclear energy 509.43410940 One-electron energy -1685.53733893 Two-electron energy 687.45335271 Virial quotient -1.00875893 !RHF STATE 1.1 Dipole moment -0.29056509 -0.66510688 -0.02189941 Dipole moment /Debye -0.73849441 -1.69042235 -0.05565909 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.327316 -20.324754 -20.323860 -20.316252 -11.114780 -11.062625 -11.062277 -11.050854 -11.046506 -1.419075 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.394838 -1.184385 -1.158235 -1.020888 -0.960099 -0.888040 -0.810720 -0.709521 -0.652871 -0.621876 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.599257 -0.582725 -0.575540 -0.546505 -0.542741 -0.527684 -0.503921 -0.498212 -0.479631 -0.467646 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.450863 -0.433221 -0.424462 -0.391730 -0.367922 -0.331887 -0.283208 0.401433 0.447185 HOMO 37.1 -0.283208 = -7.7065eV LUMO 38.1 0.401433 = 10.9235eV LUMO-HOMO 0.684641 = 18.6300eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 7.98 500 610 700 900 950 970 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 2 4 0.71 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.57 0.13 0.32 REAL TIME * 2.14 SEC DISK USED * 98.18 MB SF USED * 0.01 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING BASIS = VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry C S cc-pVDZ selected for orbital group 1 Library entry C P cc-pVDZ selected for orbital group 1 Library entry C D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 9 Library entry O P cc-pVDZ selected for orbital group 9 Library entry O D cc-pVDZ selected for orbital group 9 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.440432083 1.755673281 3.468884257 2 H 1.00 0.566297194 3.760900985 3.914849442 3 H 1.00 -1.226715790 0.967244898 4.382033247 4 H 1.00 2.091865225 0.814573236 4.291074452 5 C 6.00 0.350550375 1.364448247 0.685790503 6 H 1.00 3.069464658 -4.444470093 -1.108893555 7 C 6.00 -0.788451220 -0.936667255 -0.488299396 8 C 6.00 -3.633181304 -1.174852161 -0.068457897 9 H 1.00 -4.012685625 -1.298823528 1.954375528 10 H 1.00 -4.248787842 -2.957800551 -0.899938825 11 C 6.00 -5.083482801 1.022795942 -1.229243365 12 H 1.00 -4.726262941 1.163618314 -3.253990121 13 H 1.00 -7.108024385 0.775595949 -0.955840204 14 H 1.00 -4.537145629 2.815018902 -0.372690282 15 O 8.00 1.648228263 2.975395870 -0.726460010 16 O 8.00 3.568314619 1.715967646 -2.365731476 17 H 1.00 4.141694739 0.355811519 -1.282277525 18 H 1.00 -0.384005408 -0.910524672 -2.513582227 19 O 8.00 0.228060527 -3.208151034 0.603705779 20 O 8.00 2.896600406 -3.235791242 0.240059098 Bond lengths in Bohr (Angstrom) 1-2 2.058073156 1-3 2.057873277 1-4 2.070965338 1-5 2.811893774 5-7 2.823286078 ( 1.089085409) ( 1.088979637) ( 1.095907658) ( 1.487990099) ( 1.494018647) 5-15 2.504709895 6-20 1.819466921 7- 8 2.885392206 7-18 2.065437095 7-19 2.717611082 ( 1.325435391) ( 0.962820427) ( 1.526883795) ( 1.092982238) ( 1.438097847) 8- 9 2.061855353 8-10 2.061367727 8-11 2.877577891 11-12 2.060833907 11-13 2.057820632 ( 1.091086861) ( 1.090828820) ( 1.522748637) ( 1.090546335) ( 1.088951778) 11-14 2.060153059 15-16 2.821365273 16-17 1.831027557 19-20 2.693345128 ( 1.090186046) ( 1.493002201) ( 0.968938052) ( 1.425256858) Bond angles 1- 5- 7 122.54046817 1- 5-15 116.87315893 2- 1- 3 109.06751483 2- 1- 4 107.93643694 2-1-5 110.60882471 3-1-4 107.20235332 3-1-5 111.09948123 4-1-5 110.80607819 5- 7- 8 113.86086020 5- 7-18 108.56982277 5- 7-19 111.29957319 5-15-16 113.14684341 6-20-19 101.59848019 7- 5-15 119.91740774 7- 8- 9 109.21908407 7- 8-10 107.88687326 7- 8-11 112.03414634 7-19-20 108.96107537 8- 7-18 109.68072274 8- 7-19 103.96385083 8-11-12 111.17086684 8-11-13 110.51867733 8-11-14 111.28550862 9- 8-10 106.78355927 9- 8-11 110.42055986 10- 8-11 110.32443961 12-11-13 108.01566181 12-11-14 107.64253311 13-11-14 108.06937494 15-16-17 101.58998188 18- 7-19 109.35065088 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 320 NUMBER OF SYMMETRY AOS: 311 NUMBER OF CONTRACTIONS: 181 ( 181A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 509.43410940 Eigenvalues of metric 1 0.185E-02 0.302E-02 0.343E-02 0.528E-02 0.805E-02 0.963E-02 0.131E-01 0.141E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 472.121 MB (compressed) written to integral file ( 44.0%) Node minimum: 64.225 MB, node maximum: 69.468 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 19386367. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 134155328. AND WROTE 17087775. INTEGRALS IN 50 RECORDS. CPU TIME: 2.35 SEC, REAL TIME: 2.98 SEC SORT2 READ 118401203. AND WROTE 135655156. INTEGRALS IN 1855 RECORDS. CPU TIME: 0.27 SEC, REAL TIME: 0.46 SEC Node minimum: 19372249. Node maximum: 19386367. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 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 2 5 0.79 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 5.01 4.44 0.13 0.32 REAL TIME * 7.64 SEC DISK USED * 1.94 GB SF USED * 0.01 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 181 Previous basis size: 56 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999840 < 2.1| 2.1> = 0.999840 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999839 < 5.1| 5.1> = 0.999829 < 6.1| 6.1> = 0.999829 < 7.1| 7.1> = 0.999829 < 8.1| 8.1> = 0.999829 < 9.1| 9.1> = 0.999829 <10.1|10.1> = 0.999670 <11.1|11.1> = 0.999692 <12.1|12.1> = 0.999663 <13.1|13.1> = 0.999616 <14.1|14.1> = 0.999815 <15.1|15.1> = 0.999814 <16.1|16.1> = 0.999697 <17.1|17.1> = 0.999670 <18.1|18.1> = 0.999054 <19.1|19.1> = 0.998307 <20.1|20.1> = 0.998351 <21.1|21.1> = 0.997636 <22.1|22.1> = 0.998405 <23.1|23.1> = 0.999190 <24.1|24.1> = 0.998367 <25.1|25.1> = 0.998739 <26.1|26.1> = 0.998333 <27.1|27.1> = 0.997708 <28.1|28.1> = 0.998575 <29.1|29.1> = 0.997866 <30.1|30.1> = 0.998690 <31.1|31.1> = 0.998029 <32.1|32.1> = 0.997023 <33.1|33.1> = 0.997501 <34.1|34.1> = 0.996042 <35.1|35.1> = 0.995908 <36.1|36.1> = 0.996151 <37.1|37.1> = 0.998146 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -494.29484997 1381.884303 -0.31515 -0.62543 -0.03521 0 start 2 0.000D+00 0.128D-01 -494.88942568 1369.921426 -0.30582 -0.52143 -0.01706 1 diag,B 3 0.213D-01 0.291D-02 -494.94484624 1371.346104 -0.40307 -0.70272 0.01646 2 diag,B 4 0.661D-02 0.107D-02 -494.95529230 1370.778211 -0.38732 -0.76662 0.00590 3 diag,B 5 0.252D-02 0.396D-03 -494.95749469 1370.831496 -0.41316 -0.79334 0.01723 4 diag,B 6 0.108D-02 0.139D-03 -494.95780158 1370.895585 -0.41612 -0.80540 0.01105 5 diag,B 7 0.453D-03 0.405D-04 -494.95782633 1370.885895 -0.41932 -0.80347 0.01155 6 diag,B 8 0.109D-03 0.166D-04 -494.95783159 1370.890220 -0.42068 -0.80275 0.01015 7 orth 9 0.477D-04 0.700D-05 -494.95783264 1370.892589 -0.42127 -0.80185 0.00961 8 diag,B 10 0.188D-04 0.307D-05 -494.95783291 1370.891684 -0.42154 -0.80154 0.00933 9 diag,B 11 0.956D-05 0.134D-05 -494.95783296 1370.891553 -0.42160 -0.80138 0.00918 9 diag,B 12 0.444D-05 0.556D-06 -494.95783297 1370.891606 -0.42158 -0.80140 0.00917 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.957832971422 Nuclear energy 509.43410940 One-electron energy -1689.83774556 Two-electron energy 685.44580320 Virial quotient -1.00038770 !RHF STATE 1.1 Dipole moment -0.42157666 -0.80140134 0.00917047 Dipole moment /Debye -1.07147081 -2.03682561 0.02330748 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.639891 -20.633417 -20.631216 -20.623368 -11.299842 -11.276668 -11.239727 -11.233189 -11.229345 -1.501340 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.473882 -1.262467 -1.240453 -1.069863 -1.008984 -0.937049 -0.854411 -0.779451 -0.742149 -0.704845 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.692616 -0.648075 -0.635935 -0.625932 -0.618861 -0.581072 -0.568784 -0.554001 -0.546064 -0.531398 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.518028 -0.501929 -0.497977 -0.489515 -0.479247 -0.434911 -0.334360 0.163811 0.181901 HOMO 37.1 -0.334360 = -9.0984eV LUMO 38.1 0.163811 = 4.4575eV LUMO-HOMO 0.498171 = 13.5559eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.09 500 610 700 900 950 970 1001 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 2 6 1.75 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 7.53 2.51 4.44 0.13 0.32 REAL TIME * 10.36 SEC DISK USED * 1.98 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 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 9 Library entry O P cc-pVDZ-F12 selected for orbital group 9 Library entry O D cc-pVDZ-F12 selected for orbital group 9 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.440432083 1.755673281 3.468884257 2 H 1.00 0.566297194 3.760900985 3.914849442 3 H 1.00 -1.226715790 0.967244898 4.382033247 4 H 1.00 2.091865225 0.814573236 4.291074452 5 C 6.00 0.350550375 1.364448247 0.685790503 6 H 1.00 3.069464658 -4.444470093 -1.108893555 7 C 6.00 -0.788451220 -0.936667255 -0.488299396 8 C 6.00 -3.633181304 -1.174852161 -0.068457897 9 H 1.00 -4.012685625 -1.298823528 1.954375528 10 H 1.00 -4.248787842 -2.957800551 -0.899938825 11 C 6.00 -5.083482801 1.022795942 -1.229243365 12 H 1.00 -4.726262941 1.163618314 -3.253990121 13 H 1.00 -7.108024385 0.775595949 -0.955840204 14 H 1.00 -4.537145629 2.815018902 -0.372690282 15 O 8.00 1.648228263 2.975395870 -0.726460010 16 O 8.00 3.568314619 1.715967646 -2.365731476 17 H 1.00 4.141694739 0.355811519 -1.282277525 18 H 1.00 -0.384005408 -0.910524672 -2.513582227 19 O 8.00 0.228060527 -3.208151034 0.603705779 20 O 8.00 2.896600406 -3.235791242 0.240059098 Bond lengths in Bohr (Angstrom) 1-2 2.058073156 1-3 2.057873277 1-4 2.070965338 1-5 2.811893774 5-7 2.823286078 ( 1.089085409) ( 1.088979637) ( 1.095907658) ( 1.487990099) ( 1.494018647) 5-15 2.504709895 6-20 1.819466921 7- 8 2.885392206 7-18 2.065437095 7-19 2.717611082 ( 1.325435391) ( 0.962820427) ( 1.526883795) ( 1.092982238) ( 1.438097847) 8- 9 2.061855353 8-10 2.061367727 8-11 2.877577891 11-12 2.060833907 11-13 2.057820632 ( 1.091086861) ( 1.090828820) ( 1.522748637) ( 1.090546335) ( 1.088951778) 11-14 2.060153059 15-16 2.821365273 16-17 1.831027557 19-20 2.693345128 ( 1.090186046) ( 1.493002201) ( 0.968938052) ( 1.425256858) Bond angles 1- 5- 7 122.54046817 1- 5-15 116.87315893 2- 1- 3 109.06751483 2- 1- 4 107.93643694 2-1-5 110.60882471 3-1-4 107.20235332 3-1-5 111.09948123 4-1-5 110.80607819 5- 7- 8 113.86086020 5- 7-18 108.56982277 5- 7-19 111.29957319 5-15-16 113.14684341 6-20-19 101.59848019 7- 5-15 119.91740774 7- 8- 9 109.21908407 7- 8-10 107.88687326 7- 8-11 112.03414634 7-19-20 108.96107537 8- 7-18 109.68072274 8- 7-19 103.96385083 8-11-12 111.17086684 8-11-13 110.51867733 8-11-14 111.28550862 9- 8-10 106.78355927 9- 8-11 110.42055986 10- 8-11 110.32443961 12-11-13 108.01566181 12-11-14 107.64253311 13-11-14 108.06937494 15-16-17 101.58998188 18- 7-19 109.35065088 NUCLEAR CHARGE: 73 NUMBER OF PRIMITIVE AOS: 490 NUMBER OF SYMMETRY AOS: 472 NUMBER OF CONTRACTIONS: 369 ( 369A ) NUMBER OF CORE ORBITALS: 9 ( 9A ) NUMBER OF VALENCE ORBITALS: 47 ( 47A ) NUCLEAR REPULSION ENERGY 509.43410940 Eigenvalues of metric 1 0.430E-04 0.727E-04 0.121E-03 0.180E-03 0.219E-03 0.276E-03 0.330E-03 0.358E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9011.462 MB (compressed) written to integral file ( 44.5%) Node minimum: 1256.456 MB, node maximum: 1313.341 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 332889396. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 2532239595. AND WROTE 295871417. INTEGRALS IN 851 RECORDS. CPU TIME: 40.68 SEC, REAL TIME: 53.94 SEC SORT2 READ 2051832971. AND WROTE 2330089245. INTEGRALS IN 35070 RECORDS. CPU TIME: 4.42 SEC, REAL TIME: 7.42 SEC Node minimum: 332840636. Node maximum: 332899149. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 1002 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 2 7 2.21 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 64.69 57.16 2.51 4.44 0.13 0.32 REAL TIME * 84.86 SEC DISK USED * 33.58 GB SF USED * 0.13 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 37+ 36- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.46E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Present basis size: 369 Previous basis size: 181 Previous occupation: 37 Previous closed-shells: 36 Previous core-orbitals: 9 Present occupation: 37 Present closed-shells: 36 Present core-orbitals: 9 Wavefunction symmetry: 1 Doublet Orbital overlap : < 1.1| 1.1> = 0.999998 < 2.1| 2.1> = 0.999998 < 3.1| 3.1> = 0.999998 < 4.1| 4.1> = 0.999998 < 5.1| 5.1> = 0.999999 < 6.1| 6.1> = 0.999999 < 7.1| 7.1> = 0.999999 < 8.1| 8.1> = 0.999999 < 9.1| 9.1> = 0.999999 <10.1|10.1> = 0.999960 <11.1|11.1> = 0.999958 <12.1|12.1> = 0.999947 <13.1|13.1> = 0.999951 <14.1|14.1> = 0.999947 <15.1|15.1> = 0.999945 <16.1|16.1> = 0.999947 <17.1|17.1> = 0.999946 <18.1|18.1> = 0.999915 <19.1|19.1> = 0.999899 <20.1|20.1> = 0.999907 <21.1|21.1> = 0.999901 <22.1|22.1> = 0.999895 <23.1|23.1> = 0.999881 <24.1|24.1> = 0.999889 <25.1|25.1> = 0.999912 <26.1|26.1> = 0.999915 <27.1|27.1> = 0.999908 <28.1|28.1> = 0.999910 <29.1|29.1> = 0.999902 <30.1|30.1> = 0.999865 <31.1|31.1> = 0.999878 <32.1|32.1> = 0.999850 <33.1|33.1> = 0.999898 <34.1|34.1> = 0.999890 <35.1|35.1> = 0.999837 <36.1|36.1> = 0.999826 <37.1|37.1> = 0.999846 Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -495.03991445 1370.899706 -0.42410 -0.79775 0.00938 0 start 2 0.000D+00 0.302D-02 -495.09143534 1371.408238 -0.43709 -0.77361 0.02679 1 diag,B 3 0.861D-02 0.480D-03 -495.09490022 1371.003220 -0.45129 -0.76951 0.03036 2 diag,B 4 0.229D-02 0.110D-03 -495.09529310 1370.948206 -0.47124 -0.76787 0.03516 3 diag,B 5 0.630D-03 0.332D-04 -495.09533556 1370.877200 -0.47960 -0.76773 0.03809 4 diag,B 6 0.186D-03 0.114D-04 -495.09534066 1370.879610 -0.48422 -0.76765 0.03925 5 diag,B 7 0.748D-04 0.409D-05 -495.09534135 1370.879601 -0.48578 -0.76753 0.03988 6 diag,B 8 0.243D-04 0.165D-05 -495.09534148 1370.879963 -0.48636 -0.76750 0.04001 7 orth 9 0.693D-05 0.668D-06 -495.09534149 1370.880110 -0.48652 -0.76746 0.04009 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.095341494263 Nuclear energy 509.43410940 One-electron energy -1689.96950592 Two-electron energy 685.44005503 Virial quotient -1.00106787 !RHF STATE 1.1 Dipole moment -0.48652458 -0.76746117 0.04008763 Dipole moment /Debye -1.23654114 -1.95056397 0.10188592 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.640980 -20.635989 -20.634390 -20.624626 -11.300261 -11.279218 -11.236247 -11.228011 -11.223215 -1.502350 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.475444 -1.264222 -1.241871 -1.070064 -1.009811 -0.937970 -0.855470 -0.782536 -0.746203 -0.708463 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.695836 -0.650999 -0.640167 -0.630871 -0.622025 -0.583965 -0.571108 -0.557725 -0.548836 -0.535719 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.520801 -0.505815 -0.500111 -0.492092 -0.483222 -0.438976 -0.338258 0.046964 0.054225 HOMO 37.1 -0.338258 = -9.2045eV LUMO 38.1 0.046964 = 1.2779eV LUMO-HOMO 0.385222 = 10.4824eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.89 500 610 700 900 950 970 1002 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 2 8 6.07 700 1000 520 2100 1001 2101 1002 2102 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT RHF INT CPU TIMES * 99.60 34.91 57.16 2.51 4.44 0.13 0.32 REAL TIME * 122.06 SEC DISK USED * 33.73 GB SF USED * 0.55 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010 Basis set CC-PVDZ/JKFIT generated. Number of basis functions: 883 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 836 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 901 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.46D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 9 ( 9 ) Number of closed-shell orbitals: 27 ( 27 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 332 ( 332 ) Memory could be reduced to 1732.38 Mwords without degradation in triples Number of N-1 electron functions: 55 Number of N-2 electron functions: 1485 Number of singly external CSFs: 18315 Number of doubly external CSFs: 124129746 Total number of CSFs: 124148061 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 224.57 sec, npass= 1 Memory used: 821.42 MW Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=0.9 NGEM=6 Optimizing Gaussian exponents for each gem_beta Geminal optimization for beta= 0.9000 Weight function: m=0, omega= 1.3652 Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 Convergence reached after 14 iterations. Final gradient= 1.49D-16, Step= 2.12D-07, Delta= 1.32D-09 Alpha: 0.16713 0.72638 2.57315 8.59263 32.33955 179.26007 Coeff: 0.29008 0.30523 0.17630 0.10448 0.06448 0.03994 WFN_F12=FIX,EG DECOUPLE_EXPL=F HYBRID=0 NOX=F SEMIINT_F12=T CORE_SINGLES=F AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 883 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for one-electron matrices 11.50 sec Construction of ABS: Pseudo-inverse stability 1.60E-10 Smallest eigenvalue of S 1.58E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.04E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.58E-05 (threshold= 1.58E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 4.98E-10 Smallest eigenvalue of S 1.76E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.76E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.76E-06 (threshold= 1.76E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.26 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.79 sec TOTAL ALPHA BETA Singles Contributions MO -0.003338537 -0.001689857 -0.001648680 Singles Contributions CABS -0.022124767 -0.011065766 -0.011059001 Pure DF-RHF relaxation -0.022026639 CPU time for singles 4.47 sec AO(A)-basis ORBITAL loaded. Number of functions: 369 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 836 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 901 Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 THRSW= 1.00D-05 THROV= 1.00D-12 THRF12= 1.00D-08 CPU time for transformed integrals 240.25 sec CPU time for F12 matrices 168.04 sec Diagonal F12 ansatz with fixed amplitudes: TS= 0.5000 TT= 0.2500 TN= 0.3750 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE VAR CPU MICRO DIIS 1 1.48691759 -2.01514061 -497.13250874 -2.0372E+00 4.84E-01 8.43 1 1 1 0 0 2 1.48656680 -2.01452390 -497.13189203 6.1671E-04 1.51E-04 39.76 0 0 0 1 1 3 1.48687663 -2.01485629 -497.13222442 -3.3239E-04 8.68E-07 80.94 0 0 0 2 2 4 1.48688059 -2.01485789 -497.13222602 -1.5996E-06 4.86E-09 145.49 0 0 0 3 3 5 1.48688120 -2.01485789 -497.13222603 -8.7703E-09 3.68E-11 233.77 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.48996444 -2.02491083 -497.14227896 -1.0053E-02 4.53E-04 298.83 1 1 1 1 1 7 1.48996075 -2.02491030 -497.14227843 5.2910E-07 1.67E-08 370.24 1 1 1 2 2 8 1.48996107 -2.02491049 -497.14227862 -1.9302E-07 3.53E-11 438.57 1 1 1 3 3 CPU time for iterative RMP2-F12 438.57 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.349147586 -0.304491689 -0.023465584 -0.021190313 RMP2-F12/3*C(FIX) -0.339094991 -0.297380081 -0.021922757 -0.019792153 RMP2-F12/3*C(DX) -0.343767201 -0.301916491 -0.021998026 -0.019852684 RMP2-F12/3*C(FIX,DX) -0.379172416 -0.335937707 -0.022648013 -0.020586697 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.672424366 -1.248674489 -0.218617881 -0.205131996 RMP2-F12/3C(FIX) -2.021571952 -1.553166178 -0.242083465 -0.226322309 RMP2-F12/3*C(FIX) -2.011519357 -1.546054570 -0.240540638 -0.224924149 RMP2-F12/3*C(DX) -2.016191567 -1.550590980 -0.240615907 -0.224984680 RMP2-F12/3*C(FIX,DX) -2.051596782 -1.584612196 -0.241265893 -0.225718693 Reference energy -495.095341494259 CABS relaxation correction to RHF -0.022026639437 New reference energy -495.117368133696 RMP2-F12 singles (MO) energy -0.003338536947 RMP2-F12 pair energy -2.021571952272 RMP2-F12 correlation energy -2.024910489218 RMP2-F12/3C(FIX) energy -497.142278622914 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.48160258 -1.67006147 -496.76540297 -1.67006147 -0.00543302 0.19D-04 0.20D-02 1 1 1177.90 2 1.48635254 -1.67588409 -496.77122558 -0.00582261 -0.00000689 0.45D-06 0.30D-05 2 2 1236.57 3 1.48646870 -1.67596193 -496.77130342 -0.00007784 -0.00000003 0.11D-07 0.10D-07 3 3 1297.57 4 1.48647002 -1.67596186 -496.77130336 0.00000007 0.00000000 0.20D-09 0.46D-10 4 4 1353.29 Norm of t1 vector: 0.03970827 S-energy: -0.00275812 T1 diagnostic: 0.00033569 Norm of t2 vector: 0.69634278 P-energy: -1.67320374 Alpha-Beta: -1.25024374 Alpha-Alpha: -0.21829416 Beta-Beta: -0.20466584 Spin contamination 0.00000000 Reference energy -495.117368133697 RHF-RMP2 correlation energy -1.675961861471 !RHF-RMP2 energy -496.793329995167 (NB above energy spin projected) Starting RCCSD calculation ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.47632903 -1.64107639 -496.73641789 -1.64107639 -0.04727743 0.88D-02 0.82D-02 1 1 3605.84 2 1.51521100 -1.68252222 -496.77786371 -0.04144582 -0.00431917 0.52D-03 0.13D-02 2 2 5176.27 3 1.53400520 -1.69214468 -496.78748617 -0.00962246 -0.00058916 0.36D-03 0.10D-03 3 3 6470.74 4 1.54360955 -1.69559938 -496.79094088 -0.00345470 -0.00014773 0.10D-03 0.28D-04 4 4 9603.15 5 1.54887881 -1.69626041 -496.79160191 -0.00066103 -0.00005976 0.56D-04 0.70D-05 5 5 12208.43 6 1.55359031 -1.69667157 -496.79201307 -0.00041116 -0.00001821 0.14D-04 0.31D-05 6 6 13665.83 7 1.55694860 -1.69690840 -496.79224989 -0.00023683 -0.00000471 0.31D-05 0.91D-06 6 2 15609.81 8 1.55815438 -1.69699641 -496.79233791 -0.00008802 -0.00000104 0.69D-06 0.20D-06 6 1 17797.58 9 1.55868061 -1.69703191 -496.79237340 -0.00003549 -0.00000026 0.16D-06 0.48D-07 6 3 19496.00 10 1.55866533 -1.69701574 -496.79235723 0.00001617 -0.00000006 0.35D-07 0.12D-07 6 5 22446.56 11 1.55875618 -1.69701605 -496.79235754 -0.00000031 -0.00000001 0.65D-08 0.25D-08 6 4 24407.20 Norm of t1 vector: 0.19097077 S-energy: -0.00354270 T1 diagnostic: 0.01735073 D1 diagnostic: 0.07175020 Norm of t2 vector: 0.72269381 P-energy: -1.69347335 Alpha-Beta: -1.31376787 Alpha-Alpha: -0.19644556 Beta-Beta: -0.18325991 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.095341494260 CABS relaxation correction to RHF -0.022026639437 New reference energy -495.117368133697 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.003542699054 RCCSD-F12a pair energy -2.031296679115 RCCSD-F12a correlation energy -2.034839378170 Triples (T) contribution -0.070133064776 Total correlation energy -2.104972442946 RHF-RCCSD-F12a energy -497.152207511866 RHF-RCCSD[T]-F12a energy -497.225510944107 RHF-RCCSD-T-F12a energy -497.221238506007 !RHF-RCCSD(T)-F12a energy -497.222340576643 Program statistics: Available memory in ccsd: 1949993348 Min. memory needed in ccsd: 340246679 Max. memory used in ccsd: 501122984 Max. memory used in cckext: 413057100 (11 integral passes) Max. memory used in cckint: 821420023 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.90 500 610 700 900 950 970 1002 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 9 7.71 700 1000 520 2100 1001 2101 1002 2102 7360 GEOM BASIS MCVARS RHF BASIS RHF BASIS RHF F12ABS PROGRAMS * TOTAL F12A RHF INT RHF INT RHF INT CPU TIMES * 65355.99 65256.39 34.91 57.16 2.51 4.44 0.13 0.32 REAL TIME * 79911.90 SEC DISK USED * 144.29 GB SF USED * 109.17 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -497.22234058 -495.09534149 -494.95783297 -488.64987682 ********************************************************************************************************************************** Variable memory released