Primary working directories : /scratch/8116201 Secondary working directories : /scratch/8116201 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/rs/r/avtz/f12/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/24-hp/rs/r/avtz/f12/ 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 node146.cluster 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 H -0.2406806803 2.0192275193 1.2372657483 C -1.1534852139 1.4266146902 1.2340765206 H -1.2868918838 0.9732940404 2.2169253706 H -1.9908552764 2.0954633713 1.043540547 C -1.0733315887 0.3636873698 0.1561694446 H -0.9141925688 0.8360056588 -0.8167955633 C -0.0035329431 -0.6941778417 0.4088854013 H -0.1115778623 -1.4861502721 -0.332953287 H -0.1904089755 -1.1411516964 1.3886226793 C 1.435024398 -0.2048073975 0.3912223176 H 1.5839006618 0.6350767307 1.0685829573 C 2.43047245 -1.3102278293 0.6690973928 H 2.321427261 -2.1173095195 -0.0551699149 H 2.254248004 -1.7179311459 1.6635252805 H 3.4508934742 -0.9340325835 0.6241135554 O -2.3642626476 -0.2462132827 0.1537218104 O -2.4510749906 -1.1230739779 -0.9649003737 H -2.997155467 -0.6085709746 -1.5677117892 O 1.7620025439 0.3045329088 -0.9388491672 O 1.496986305 1.5714392316 -1.0663709305 } 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/node146.cluster(x86_64) 64 bit mpp version DATE: 16-Nov-17 TIME: 13:05:18 ********************************************************************************************************************************** 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 H S 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 O S STO-3G selected for orbital group 12 Library entry O P STO-3G selected for orbital group 12 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 H 1.00 -0.454820571 3.815787009 2.338093416 2 C 6.00 -2.179771151 2.695911060 2.332066649 3 H 1.00 -2.431873221 1.839259182 4.189381804 4 H 1.00 -3.762171240 3.959851890 1.972005841 5 C 6.00 -2.028302751 0.687269526 0.295117480 6 H 1.00 -1.727573586 1.579821739 -1.543519920 7 C 6.00 -0.006676295 -1.311806007 0.772681428 8 H 1.00 -0.210851602 -2.808417004 -0.629190527 9 H 1.00 -0.359820817 -2.156464181 2.624116564 10 C 6.00 2.711803104 -0.387029891 0.739303037 11 H 1.00 2.993138470 1.200121093 2.019329138 12 C 6.00 4.592927300 -2.475971767 1.264410828 13 H 1.00 4.386861757 -4.001135127 -0.104256030 14 H 1.00 4.259911360 -3.246419378 3.143607193 15 H 1.00 6.521243575 -1.765065781 1.179403695 16 O 8.00 -4.467808907 -0.465275674 0.290492122 17 O 8.00 -4.631860460 -2.122302244 -1.823397450 18 H 1.00 -5.663803006 -1.150032474 -2.962545935 19 O 8.00 3.329702251 0.575483796 -1.774167805 20 O 8.00 2.828894139 2.969589780 -2.015149013 Bond lengths in Bohr (Angstrom) 1-2 2.056602287 2-3 2.060831744 2-4 2.056983289 2-5 2.864741769 5-6 2.065835176 ( 1.088307058) ( 1.090545191) ( 1.088508676) ( 1.515956054) ( 1.093192893) 5- 7 2.882940138 5-16 2.698068220 7- 8 2.060770975 7- 9 2.065422607 7-10 2.871664191 ( 1.525586216) ( 1.427756210) ( 1.090513033) ( 1.092974571) ( 1.519619242) 10-11 2.058315976 10-12 2.859728063 10-19 2.761479246 12-13 2.059571618 12-14 2.058122474 ( 1.089213903) ( 1.513302915) ( 1.461311880) ( 1.089878361) ( 1.089111506) 12-15 2.056943652 16-17 2.690943903 17-18 1.818755947 19-20 2.457768128 ( 1.088487701) ( 1.423986184) ( 0.962444196) ( 1.300594878) Bond angles 1-2-3 109.04510984 1-2-4 108.12836514 1-2-5 109.84869048 2-5-6 109.73071195 2- 5- 7 113.92162668 2- 5-16 104.65096053 3- 2- 4 108.60681778 3- 2- 5 110.84436201 4- 2- 5 110.30689816 5- 7- 8 108.74889345 5- 7- 9 108.18979821 5- 7-10 116.01470365 5-16-17 108.63350914 6- 5- 7 110.17846349 6- 5-16 108.34020729 7- 5-16 109.76184335 7-10-11 111.74530858 7-10-12 112.66474089 7-10-19 109.55097343 8- 7- 9 107.20854099 8- 7-10 108.64836040 9- 7-10 107.69647944 10-12-13 110.67653846 10-12-14 109.55246389 10-12-15 110.89252925 10-19-20 112.53023633 11-10-12 111.04852922 11-10-19 105.46689228 12-10-19 105.93512346 13-12-14 108.26220651 13-12-15 108.80010186 14-12-15 108.59036487 16-17-18 101.38662905 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 498.04408881 Eigenvalues of metric 1 0.200E+00 0.211E+00 0.225E+00 0.265E+00 0.286E+00 0.346E+00 0.355E+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 ( 67.8%) Node minimum: 0.786 MB, node maximum: 1.311 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 1387024. AND WROTE 155722. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.07 SEC SORT2 READ 1075864. AND WROTE 1274406. INTEGRALS IN 21 RECORDS. CPU TIME: 0.00 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 * 0.49 0.37 REAL TIME * 1.53 SEC DISK USED * 33.48 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 -488.60792642 1354.915430 0.26655 -0.51862 0.60992 0 start 2 0.000D+00 0.821D-02 -488.70014222 1353.397547 0.03728 -0.05614 0.53458 1 diag,B 3 0.128D-01 0.275D-02 -488.71440637 1352.302332 0.05415 -0.00982 0.42203 2 diag,B 4 0.421D-02 0.129D-02 -488.72194783 1351.865880 0.06023 0.09894 0.36972 3 diag,B 5 0.313D-02 0.834D-03 -488.72612602 1351.814379 0.07360 0.15100 0.34667 4 diag,B 6 0.234D-02 0.562D-03 -488.72902326 1351.756108 0.08828 0.18372 0.32884 5 diag,B 7 0.359D-02 0.126D-03 -488.72904058 1351.789298 0.08029 0.18752 0.33340 6 fixocc 8 0.261D-03 0.709D-04 -488.72905743 1351.775689 0.08173 0.18613 0.33068 7 diag,B 9 0.355D-03 0.189D-04 -488.72905857 1351.780452 0.08074 0.18630 0.33105 8 diag,B 10 0.755D-04 0.365D-05 -488.72905862 1351.780145 0.08061 0.18627 0.33100 9 orth 11 0.147D-04 0.170D-05 -488.72905864 1351.780270 0.08051 0.18630 0.33102 9 diag,B 12 0.597D-05 0.113D-05 -488.72905867 1351.780219 0.08053 0.18631 0.33101 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -488.729058667749 Nuclear energy 498.04408881 One-electron energy -1662.66325684 Two-electron energy 675.89010936 Virial quotient -1.00908766 !RHF STATE 1.1 Dipole moment 0.08052909 0.18630724 0.33100530 Dipole moment /Debye 0.20467114 0.47351476 0.84127645 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.342625 -20.331114 -20.310090 -20.308663 -11.116158 -11.110434 -11.056107 -11.055571 -11.051524 -1.456551 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.404410 -1.154867 -1.101769 -0.999669 -0.956591 -0.911640 -0.795949 -0.754568 -0.648853 -0.628035 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.609228 -0.586670 -0.568462 -0.558250 -0.534065 -0.523760 -0.510491 -0.498094 -0.495596 -0.479622 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.449984 -0.435270 -0.420292 -0.363190 -0.344910 -0.341837 -0.453194 0.464922 0.487112 HOMO 37.1 -0.453194 = -12.3320eV LUMO 38.1 0.464922 = 12.6512eV LUMO-HOMO 0.918116 = 24.9832eV ********************************************************************************************************************************** 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 * 0.62 0.13 0.37 REAL TIME * 1.99 SEC DISK USED * 97.88 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 H S cc-pVDZ selected for orbital group 1 Library entry H P cc-pVDZ selected for orbital group 1 Library entry C S cc-pVDZ selected for orbital group 2 Library entry C P cc-pVDZ selected for orbital group 2 Library entry C D cc-pVDZ selected for orbital group 2 Library entry O S cc-pVDZ selected for orbital group 12 Library entry O P cc-pVDZ selected for orbital group 12 Library entry O D cc-pVDZ selected for orbital group 12 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 H 1.00 -0.454820571 3.815787009 2.338093416 2 C 6.00 -2.179771151 2.695911060 2.332066649 3 H 1.00 -2.431873221 1.839259182 4.189381804 4 H 1.00 -3.762171240 3.959851890 1.972005841 5 C 6.00 -2.028302751 0.687269526 0.295117480 6 H 1.00 -1.727573586 1.579821739 -1.543519920 7 C 6.00 -0.006676295 -1.311806007 0.772681428 8 H 1.00 -0.210851602 -2.808417004 -0.629190527 9 H 1.00 -0.359820817 -2.156464181 2.624116564 10 C 6.00 2.711803104 -0.387029891 0.739303037 11 H 1.00 2.993138470 1.200121093 2.019329138 12 C 6.00 4.592927300 -2.475971767 1.264410828 13 H 1.00 4.386861757 -4.001135127 -0.104256030 14 H 1.00 4.259911360 -3.246419378 3.143607193 15 H 1.00 6.521243575 -1.765065781 1.179403695 16 O 8.00 -4.467808907 -0.465275674 0.290492122 17 O 8.00 -4.631860460 -2.122302244 -1.823397450 18 H 1.00 -5.663803006 -1.150032474 -2.962545935 19 O 8.00 3.329702251 0.575483796 -1.774167805 20 O 8.00 2.828894139 2.969589780 -2.015149013 Bond lengths in Bohr (Angstrom) 1-2 2.056602287 2-3 2.060831744 2-4 2.056983289 2-5 2.864741769 5-6 2.065835176 ( 1.088307058) ( 1.090545191) ( 1.088508676) ( 1.515956054) ( 1.093192893) 5- 7 2.882940138 5-16 2.698068220 7- 8 2.060770975 7- 9 2.065422607 7-10 2.871664191 ( 1.525586216) ( 1.427756210) ( 1.090513033) ( 1.092974571) ( 1.519619242) 10-11 2.058315976 10-12 2.859728063 10-19 2.761479246 12-13 2.059571618 12-14 2.058122474 ( 1.089213903) ( 1.513302915) ( 1.461311880) ( 1.089878361) ( 1.089111506) 12-15 2.056943652 16-17 2.690943903 17-18 1.818755947 19-20 2.457768128 ( 1.088487701) ( 1.423986184) ( 0.962444196) ( 1.300594878) Bond angles 1-2-3 109.04510984 1-2-4 108.12836514 1-2-5 109.84869048 2-5-6 109.73071195 2- 5- 7 113.92162668 2- 5-16 104.65096053 3- 2- 4 108.60681778 3- 2- 5 110.84436201 4- 2- 5 110.30689816 5- 7- 8 108.74889345 5- 7- 9 108.18979821 5- 7-10 116.01470365 5-16-17 108.63350914 6- 5- 7 110.17846349 6- 5-16 108.34020729 7- 5-16 109.76184335 7-10-11 111.74530858 7-10-12 112.66474089 7-10-19 109.55097343 8- 7- 9 107.20854099 8- 7-10 108.64836040 9- 7-10 107.69647944 10-12-13 110.67653846 10-12-14 109.55246389 10-12-15 110.89252925 10-19-20 112.53023633 11-10-12 111.04852922 11-10-19 105.46689228 12-10-19 105.93512346 13-12-14 108.26220651 13-12-15 108.80010186 14-12-15 108.59036487 16-17-18 101.38662905 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 498.04408881 Eigenvalues of metric 1 0.182E-02 0.262E-02 0.393E-02 0.627E-02 0.870E-02 0.110E-01 0.112E-01 0.135E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 453.247 MB (compressed) written to integral file ( 43.2%) Node minimum: 60.555 MB, node maximum: 67.895 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 131079823. AND WROTE 16314988. INTEGRALS IN 48 RECORDS. CPU TIME: 2.25 SEC, REAL TIME: 2.89 SEC SORT2 READ 114551135. AND WROTE 135655156. INTEGRALS IN 1764 RECORDS. CPU TIME: 0.24 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 * 4.91 4.29 0.13 0.37 REAL TIME * 7.41 SEC DISK USED * 1.89 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> = 0.999839 < 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> = 0.999527 <11.1|11.1> = 0.999669 <12.1|12.1> = 0.999634 <13.1|13.1> = 0.999554 <14.1|14.1> = 0.999679 <15.1|15.1> = 0.999751 <16.1|16.1> = 0.999827 <17.1|17.1> = 0.999481 <18.1|18.1> = 0.999418 <19.1|19.1> = 0.998900 <20.1|20.1> = 0.998168 <21.1|21.1> = 0.998135 <22.1|22.1> = 0.998297 <23.1|23.1> = 0.998085 <24.1|24.1> = 0.998072 <25.1|25.1> = 0.998427 <26.1|26.1> = 0.998477 <27.1|27.1> = 0.998848 <28.1|28.1> = 0.998258 <29.1|29.1> = 0.997833 <30.1|30.1> = 0.998429 <31.1|31.1> = 0.998133 <32.1|32.1> = 0.997380 <33.1|33.1> = 0.997636 <34.1|34.1> = 0.995888 <35.1|35.1> = 0.996170 <36.1|36.1> = 0.996102 <37.1|37.1> = 0.994984 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 -494.37802512 1358.920463 0.10373 0.18912 0.37110 0 start 2 0.000D+00 0.126D-01 -494.93602364 1347.204790 0.08151 0.10399 0.33085 1 diag,B 3 0.203D-01 0.277D-02 -494.98395791 1348.358692 0.12803 0.16895 0.38280 2 diag,B 4 0.610D-02 0.974D-03 -494.99299205 1347.798882 0.11485 0.14254 0.38343 3 diag,B 5 0.228D-02 0.376D-03 -494.99508345 1347.872055 0.11644 0.13848 0.39888 4 diag,B 6 0.103D-02 0.140D-03 -494.99545521 1347.893892 0.11607 0.12339 0.40693 5 diag,B 7 0.499D-03 0.468D-04 -494.99549435 1347.901125 0.11578 0.12107 0.41075 6 diag,B 8 0.112D-03 0.225D-04 -494.99551307 1347.900848 0.11625 0.11702 0.41338 7 orth 9 0.656D-04 0.140D-04 -494.99552083 1347.904261 0.11630 0.11509 0.41508 8 diag,B 10 0.368D-04 0.761D-05 -494.99552418 1347.901276 0.11640 0.11381 0.41591 9 diag,B 11 0.296D-04 0.309D-05 -494.99552463 1347.900523 0.11632 0.11341 0.41612 9 diag,B 12 0.123D-04 0.102D-05 -494.99552467 1347.900464 0.11631 0.11332 0.41603 9 diag,B 13 0.333D-05 0.471D-06 -494.99552468 1347.900336 0.11630 0.11327 0.41604 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -494.995524677108 Nuclear energy 498.04408881 One-electron energy -1666.98978153 Two-electron energy 673.95016804 Virial quotient -1.00021662 !RHF STATE 1.1 Dipole moment 0.11629532 0.11326534 0.41604236 Dipole moment /Debye 0.29557387 0.28787292 1.05740493 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.652809 -20.645059 -20.618909 -20.616850 -11.302581 -11.290808 -11.237608 -11.232603 -11.229464 -1.548712 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.484375 -1.230456 -1.179405 -1.059701 -1.008789 -0.950969 -0.848859 -0.804836 -0.719400 -0.707856 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.686935 -0.667749 -0.648724 -0.640520 -0.603725 -0.577592 -0.566241 -0.550667 -0.547818 -0.532742 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.520265 -0.500439 -0.482783 -0.472815 -0.460782 -0.438325 -0.553044 0.179272 0.186233 HOMO 37.1 -0.553044 = -15.0491eV LUMO 38.1 0.179272 = 4.8782eV LUMO-HOMO 0.732316 = 19.9273eV ********************************************************************************************************************************** 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 * 7.57 2.66 4.29 0.13 0.37 REAL TIME * 10.38 SEC DISK USED * 1.93 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 H S cc-pVDZ-F12 selected for orbital group 1 Library entry H P cc-pVDZ-F12 selected for orbital group 1 Library entry C S cc-pVDZ-F12 selected for orbital group 2 Library entry C P cc-pVDZ-F12 selected for orbital group 2 Library entry C D cc-pVDZ-F12 selected for orbital group 2 Library entry O S cc-pVDZ-F12 selected for orbital group 12 Library entry O P cc-pVDZ-F12 selected for orbital group 12 Library entry O D cc-pVDZ-F12 selected for orbital group 12 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 H 1.00 -0.454820571 3.815787009 2.338093416 2 C 6.00 -2.179771151 2.695911060 2.332066649 3 H 1.00 -2.431873221 1.839259182 4.189381804 4 H 1.00 -3.762171240 3.959851890 1.972005841 5 C 6.00 -2.028302751 0.687269526 0.295117480 6 H 1.00 -1.727573586 1.579821739 -1.543519920 7 C 6.00 -0.006676295 -1.311806007 0.772681428 8 H 1.00 -0.210851602 -2.808417004 -0.629190527 9 H 1.00 -0.359820817 -2.156464181 2.624116564 10 C 6.00 2.711803104 -0.387029891 0.739303037 11 H 1.00 2.993138470 1.200121093 2.019329138 12 C 6.00 4.592927300 -2.475971767 1.264410828 13 H 1.00 4.386861757 -4.001135127 -0.104256030 14 H 1.00 4.259911360 -3.246419378 3.143607193 15 H 1.00 6.521243575 -1.765065781 1.179403695 16 O 8.00 -4.467808907 -0.465275674 0.290492122 17 O 8.00 -4.631860460 -2.122302244 -1.823397450 18 H 1.00 -5.663803006 -1.150032474 -2.962545935 19 O 8.00 3.329702251 0.575483796 -1.774167805 20 O 8.00 2.828894139 2.969589780 -2.015149013 Bond lengths in Bohr (Angstrom) 1-2 2.056602287 2-3 2.060831744 2-4 2.056983289 2-5 2.864741769 5-6 2.065835176 ( 1.088307058) ( 1.090545191) ( 1.088508676) ( 1.515956054) ( 1.093192893) 5- 7 2.882940138 5-16 2.698068220 7- 8 2.060770975 7- 9 2.065422607 7-10 2.871664191 ( 1.525586216) ( 1.427756210) ( 1.090513033) ( 1.092974571) ( 1.519619242) 10-11 2.058315976 10-12 2.859728063 10-19 2.761479246 12-13 2.059571618 12-14 2.058122474 ( 1.089213903) ( 1.513302915) ( 1.461311880) ( 1.089878361) ( 1.089111506) 12-15 2.056943652 16-17 2.690943903 17-18 1.818755947 19-20 2.457768128 ( 1.088487701) ( 1.423986184) ( 0.962444196) ( 1.300594878) Bond angles 1-2-3 109.04510984 1-2-4 108.12836514 1-2-5 109.84869048 2-5-6 109.73071195 2- 5- 7 113.92162668 2- 5-16 104.65096053 3- 2- 4 108.60681778 3- 2- 5 110.84436201 4- 2- 5 110.30689816 5- 7- 8 108.74889345 5- 7- 9 108.18979821 5- 7-10 116.01470365 5-16-17 108.63350914 6- 5- 7 110.17846349 6- 5-16 108.34020729 7- 5-16 109.76184335 7-10-11 111.74530858 7-10-12 112.66474089 7-10-19 109.55097343 8- 7- 9 107.20854099 8- 7-10 108.64836040 9- 7-10 107.69647944 10-12-13 110.67653846 10-12-14 109.55246389 10-12-15 110.89252925 10-19-20 112.53023633 11-10-12 111.04852922 11-10-19 105.46689228 12-10-19 105.93512346 13-12-14 108.26220651 13-12-15 108.80010186 14-12-15 108.59036487 16-17-18 101.38662905 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 498.04408881 Eigenvalues of metric 1 0.400E-04 0.605E-04 0.985E-04 0.189E-03 0.242E-03 0.339E-03 0.415E-03 0.422E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 8719.434 MB (compressed) written to integral file ( 43.0%) Node minimum: 1195.901 MB, node maximum: 1295.516 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 2533618691. AND WROTE 283870531. INTEGRALS IN 817 RECORDS. CPU TIME: 38.75 SEC, REAL TIME: 50.96 SEC SORT2 READ 1988506836. AND WROTE 2330089245. INTEGRALS IN 32123 RECORDS. CPU TIME: 4.35 SEC, REAL TIME: 7.31 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 * 62.70 55.13 2.66 4.29 0.13 0.37 REAL TIME * 81.71 SEC DISK USED * 32.56 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> = 0.999948 <11.1|11.1> = 0.999959 <12.1|12.1> = 0.999949 <13.1|13.1> = 0.999947 <14.1|14.1> = 0.999948 <15.1|15.1> = 0.999946 <16.1|16.1> = 0.999951 <17.1|17.1> = 0.999939 <18.1|18.1> = 0.999937 <19.1|19.1> = 0.999900 <20.1|20.1> = 0.999907 <21.1|21.1> = 0.999896 <22.1|22.1> = 0.999887 <23.1|23.1> = 0.999892 <24.1|24.1> = 0.999887 <25.1|25.1> = 0.999890 <26.1|26.1> = 0.999917 <27.1|27.1> = 0.999898 <28.1|28.1> = 0.999909 <29.1|29.1> = 0.999916 <30.1|30.1> = 0.999893 <31.1|31.1> = 0.999882 <32.1|32.1> = 0.999874 <33.1|33.1> = 0.999872 <34.1|34.1> = 0.999822 <35.1|35.1> = 0.999838 <36.1|36.1> = 0.999843 <37.1|37.1> = 0.999825 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 -495.07755255 1347.907478 0.11616 0.11177 0.41802 0 start 2 0.000D+00 0.299D-02 -495.12855243 1348.387919 0.11735 0.08509 0.41739 1 diag,B 3 0.835D-02 0.484D-03 -495.13213064 1348.023596 0.12554 0.09484 0.42766 2 diag,B 4 0.214D-02 0.113D-03 -495.13255831 1347.948209 0.13449 0.10142 0.44192 3 diag,B 5 0.579D-03 0.327D-04 -495.13260033 1347.879962 0.13875 0.10350 0.44875 4 diag,B 6 0.162D-03 0.112D-04 -495.13260466 1347.884074 0.14068 0.10462 0.45139 5 diag,B 7 0.579D-04 0.455D-05 -495.13260538 1347.883899 0.14131 0.10461 0.45234 6 diag,B 8 0.207D-04 0.203D-05 -495.13260558 1347.884064 0.14159 0.10476 0.45273 7 orth 9 0.839D-05 0.901D-06 -495.13260566 1347.884364 0.14168 0.10479 0.45282 8 diag,B 10 0.436D-05 0.649D-06 -495.13260579 1347.884249 0.14167 0.10483 0.45284 0 orth Final alpha occupancy: 37 Final beta occupancy: 36 !RHF STATE 1.1 Energy -495.132605789237 Nuclear energy 498.04408881 One-electron energy -1667.11881928 Two-electron energy 673.94212467 Virial quotient -1.00100546 !RHF STATE 1.1 Dipole moment 0.14166623 0.10482579 0.45283838 Dipole moment /Debye 0.36005605 0.26642314 1.15092498 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.655222 -20.649852 -20.622586 -20.621304 -11.302499 -11.291147 -11.231535 -11.230209 -11.223679 -1.547823 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.486871 -1.232924 -1.179819 -1.060341 -1.009287 -0.951302 -0.850245 -0.806889 -0.724360 -0.710952 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.690674 -0.670779 -0.652446 -0.644202 -0.607260 -0.580025 -0.569004 -0.553422 -0.550010 -0.534907 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 -0.523958 -0.503232 -0.485470 -0.477646 -0.464465 -0.442331 -0.557156 0.046504 0.052277 HOMO 37.1 -0.557156 = -15.1610eV LUMO 38.1 0.046504 = 1.2655eV LUMO-HOMO 0.603661 = 16.4264eV ********************************************************************************************************************************** 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 * 100.96 38.26 55.13 2.66 4.29 0.13 0.37 REAL TIME * 123.66 SEC DISK USED * 32.71 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: 222.90 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 11.32 sec Construction of ABS: Pseudo-inverse stability 1.62E-10 Smallest eigenvalue of S 2.53E-05 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.71E-07 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.53E-05 (threshold= 2.53E-05, 0 functions deleted, 836 kept) Construction of CABS: Pseudo-inverse stability 3.44E-10 Smallest eigenvalue of S 2.20E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 2.20E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 2.20E-06 (threshold= 2.20E-06, 0 functions deleted, 836 kept) CPU time for basis constructions 1.29 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 1.79 sec TOTAL ALPHA BETA Singles Contributions MO -0.004446665 -0.002210974 -0.002235691 Singles Contributions CABS -0.022191958 -0.011137377 -0.011054582 Pure DF-RHF relaxation -0.021893929 CPU time for singles 4.60 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 239.58 sec CPU time for F12 matrices 205.38 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 1.47404376 -1.99111456 -497.14561428 -2.0130E+00 4.72E-01 11.05 1 1 1 0 0 2 1.47407012 -1.99063223 -497.14513195 4.8233E-04 1.44E-04 59.39 0 0 0 1 1 3 1.47440025 -1.99103608 -497.14553580 -4.0385E-04 1.25E-06 112.99 0 0 0 2 2 4 1.47440771 -1.99103876 -497.14553848 -2.6749E-06 7.43E-09 174.54 0 0 0 3 3 5 1.47440857 -1.99103877 -497.14553849 -1.5723E-08 8.19E-11 242.11 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.47749108 -2.00108875 -497.15558847 -1.0050E-02 4.56E-04 295.51 1 1 1 1 1 7 1.47748871 -2.00108997 -497.15558969 -1.2228E-06 1.79E-08 360.21 1 1 1 2 2 8 1.47748909 -2.00108978 -497.15558950 1.9419E-07 4.90E-11 432.38 1 1 1 3 3 CPU time for iterative RMP2-F12 432.38 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.347614015 -0.303233212 -0.023461848 -0.020918955 RMP2-F12/3*C(FIX) -0.337563010 -0.296110468 -0.021949998 -0.019502545 RMP2-F12/3*C(DX) -0.342210120 -0.300617364 -0.022036248 -0.019556507 RMP2-F12/3*C(FIX,DX) -0.377675588 -0.334593213 -0.022918041 -0.020164333 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.649029099 -1.233692420 -0.210775085 -0.204561594 RMP2-F12/3C(FIX) -1.996643114 -1.536925632 -0.234236933 -0.225480549 RMP2-F12/3*C(FIX) -1.986592109 -1.529802888 -0.232725082 -0.224064138 RMP2-F12/3*C(DX) -1.991239219 -1.534309784 -0.232811333 -0.224118101 RMP2-F12/3*C(FIX,DX) -2.026704687 -1.568285634 -0.233693126 -0.224725927 Reference energy -495.132605789239 CABS relaxation correction to RHF -0.021893928575 New reference energy -495.154499717814 RMP2-F12 singles (MO) energy -0.004446665189 RMP2-F12 pair energy -1.996643113973 RMP2-F12 correlation energy -2.001089779162 RMP2-F12/3C(FIX) energy -497.155589496976 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.46931721 -1.64789807 -496.78050386 -1.64789807 -0.00527927 0.18D-04 0.19D-02 1 1 1210.33 2 1.47382350 -1.65355802 -496.78616381 -0.00565995 -0.00000635 0.58D-06 0.24D-05 2 2 1281.07 3 1.47392086 -1.65362431 -496.78623010 -0.00006629 -0.00000005 0.26D-07 0.10D-07 3 3 1335.50 4 1.47392169 -1.65362394 -496.78622973 0.00000037 0.00000000 0.73D-09 0.11D-09 4 4 1410.93 Norm of t1 vector: 0.03777248 S-energy: -0.00367267 T1 diagnostic: 0.00044622 Norm of t2 vector: 0.68738267 P-energy: -1.64995127 Alpha-Beta: -1.23530382 Alpha-Alpha: -0.21060012 Beta-Beta: -0.20404732 Spin contamination 0.00000000 Reference energy -495.154499717813 RHF-RMP2 correlation energy -1.653623941015 !RHF-RMP2 energy -496.808123658828 (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 1.46935168 -1.62544630 -496.75805208 -1.62544630 -0.04768709 0.10D-01 0.80D-02 1 1 2971.83 2 1.50868432 -1.66678283 -496.79938861 -0.04133653 -0.00481611 0.79D-03 0.13D-02 2 2 4761.19 3 1.53067807 -1.67707434 -496.80968013 -0.01029151 -0.00090717 0.67D-03 0.96D-04 3 3 6467.08 4 1.54412400 -1.68121886 -496.81382465 -0.00414453 -0.00029154 0.21D-03 0.32D-04 4 4 7701.74 5 1.55524292 -1.68272542 -496.81533121 -0.00150656 -0.00009266 0.81D-04 0.69D-05 5 5 9543.37 6 1.56394526 -1.68351367 -496.81611946 -0.00078825 -0.00001437 0.78D-05 0.25D-05 6 6 11456.95 7 1.56696302 -1.68376301 -496.81636880 -0.00024934 -0.00000249 0.14D-05 0.43D-06 6 2 12853.63 8 1.56744282 -1.68381430 -496.81642009 -0.00005129 -0.00000041 0.18D-06 0.85D-07 6 1 14476.05 9 1.56759806 -1.68382061 -496.81642640 -0.00000631 -0.00000013 0.93D-07 0.17D-07 6 2 16519.45 10 1.56766362 -1.68382967 -496.81643546 -0.00000906 -0.00000002 0.14D-07 0.40D-08 6 3 18752.26 11 1.56763669 -1.68382096 -496.81642674 0.00000871 -0.00000001 0.61D-08 0.84D-09 6 4 20559.71 12 1.56764591 -1.68382132 -496.81642711 -0.00000037 0.00000000 0.34D-08 0.27D-09 6 6 22226.01 Norm of t1 vector: 0.22942184 S-energy: -0.00435818 T1 diagnostic: 0.02137600 D1 diagnostic: 0.13305815 Norm of t2 vector: 0.71764304 P-energy: -1.67946315 Alpha-Beta: -1.30336306 Alpha-Alpha: -0.18939086 Beta-Beta: -0.18670923 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) [Beta-Beta] 15 1 1 0.09437442 16 1 1 -0.06712864 21 1 1 -0.06178585 23 1 1 0.06056464 24 1 1 -0.05119349 Spin contamination 0.00000000 RESULTS ======= Reference energy -495.132605789237 CABS relaxation correction to RHF -0.021893928575 New reference energy -495.154499717813 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.004358175152 RCCSD-F12a pair energy -2.015749739427 RCCSD-F12a correlation energy -2.020107914579 Triples (T) contribution -0.067609743205 Total correlation energy -2.087717657784 RHF-RCCSD-F12a energy -497.174607632391 RHF-RCCSD[T]-F12a energy -497.246290677414 RHF-RCCSD-T-F12a energy -497.241236859331 !RHF-RCCSD(T)-F12a energy -497.242217375596 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 (12 integral passes) Max. memory used in cckint: 821420023 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.91 500 610 700 900 950 970 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 * 58326.63 58225.65 38.26 55.13 2.66 4.29 0.13 0.37 REAL TIME * 71348.43 SEC DISK USED * 143.27 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 -497.24221738 -495.13260579 -494.99552468 -488.72905867 ********************************************************************************************************************************** Variable memory released