Primary working directories : /scratch/8236244 Secondary working directories : /scratch/8236244 Wavefunction directory : /groups/kemi/otkjaer/research/hydroperoxide/methyl/23-hp/irc-via-16ooh-14/avtz/ Main file repository : /groups/kemi/otkjaer/research/hydroperoxide/methyl/23-hp/irc-via-16ooh-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 node218.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 C -1.533063158 -0.6796395628 1.6442402744 H -1.1362315671 -1.5835021756 2.1043573822 H -1.2682638447 0.1721878875 2.2669942666 H -2.6182544067 -0.7608187489 1.5930173985 C -0.962700761 -0.5239820896 0.236966508 C 0.5278498612 -0.2494546086 0.3000998294 H -0.4121690618 1.556757742 -1.3230421302 C 1.5392204253 -0.9591759168 -0.5395437359 H 1.3356964613 -0.7156961745 -1.5912622989 H 1.374828892 -2.0366853015 -0.4644908332 C 2.9822444846 -0.6175613413 -0.197199371 H 3.2128719063 -0.8758822165 0.8357013221 H 3.6610850927 -1.1676563364 -0.8472993763 H 3.1745134929 0.4463630228 -0.3214746975 C -1.3173389759 -1.7220822818 -0.6314700873 H -0.971131226 -1.5865200243 -1.6532813703 H -0.8798963865 -2.6352704505 -0.2286292342 H -2.3999839325 -1.8369394228 -0.6474400083 O -1.6395675155 0.652517452 -0.250381294 O -1.1538963124 0.9732691653 -1.5484185533 O 0.9214086048 0.7896728782 1.0177140028 O 0.7251391803 2.0752412984 0.2856966963 H -0.0576022534 2.4052752057 0.7428323104 } 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= 0.17 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/node218.cluster(x86_64) 64 bit mpp version DATE: 29-Nov-17 TIME: 00:16:40 ********************************************************************************************************************************** SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0 ********************************************************************************************************************************** Geometry recognized as XYZ Variable memory set to 2860000000 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 11 Library entry O P STO-3G selected for orbital group 11 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 -2.897069511 -1.284332642 3.107163813 2 H 1.00 -2.147166484 -2.992385440 3.976659135 3 H 1.00 -2.396671329 0.325387951 4.283998305 4 H 1.00 -4.947783771 -1.437739071 3.010366606 5 C 6.00 -1.819240785 -0.990182647 0.447801802 6 C 6.00 0.997491676 -0.471400892 0.567106490 7 H 1.00 -0.778886647 2.941845785 -2.500187286 8 C 6.00 2.908705060 -1.812579795 -1.019589897 9 H 1.00 2.524100507 -1.352469763 -3.007049948 10 H 1.00 2.598050083 -3.848777436 -0.877760465 11 C 6.00 5.635625333 -1.167021804 -0.372652804 12 H 1.00 6.071447998 -1.655177513 1.579246626 13 H 1.00 6.918448169 -2.206550691 -1.601163773 14 H 1.00 5.998961102 0.843503868 -0.607499136 15 C 6.00 -2.489409887 -3.254263888 -1.193305525 16 H 1.00 -1.835172055 -2.998088348 -3.124249008 17 H 1.00 -1.662763195 -4.979939434 -0.432046638 18 H 1.00 -4.535312352 -3.471312429 -1.223484302 19 O 8.00 -3.098333578 1.233079280 -0.473152074 20 O 8.00 -2.180548014 1.839212175 -2.926087003 21 O 8.00 1.741209918 1.492265473 1.923200745 22 O 8.00 1.370314458 3.921637711 0.539888513 23 H 1.00 -0.108852483 4.545311409 1.403749628 Bond lengths in Bohr (Angstrom) 1-2 2.058111034 1-3 2.055854603 1-4 2.058721013 1-5 2.884518207 5-6 2.866592031 ( 1.089105453) ( 1.087911401) ( 1.089428240) ( 1.526421294) ( 1.516935170) 5-15 2.875486698 5-19 2.725275769 6- 8 2.822959948 6-21 2.499618781 7-20 1.833533757 ( 1.521642026) ( 1.442153825) ( 1.493846066) ( 1.322741290) ( 0.970264276) 8- 9 2.075962273 8-10 2.064636272 8-11 2.875998417 11-12 2.058676463 11-13 2.058031568 ( 1.098551922) ( 1.092558460) ( 1.521912816) ( 1.089404665) ( 1.089063401) 11-14 2.056545444 15-16 2.054798234 15-17 2.059324145 15-18 2.057604852 19-20 2.688236818 ( 1.088276978) ( 1.087352394) ( 1.089747403) ( 1.088837593) ( 1.422553657) 21-22 2.820100290 22-23 1.822953579 ( 1.492332800) ( 0.964665487) Bond angles 1- 5- 6 110.31892080 1- 5-15 111.02624449 1- 5-19 102.67194396 2- 1- 3 108.62017897 2-1-4 108.72160860 2-1-5 109.75372531 3-1-4 109.13011976 3-1-5 110.91319983 4- 1- 5 109.66118260 5- 6- 8 123.77103984 5- 6-21 117.20066822 5-15-16 111.34316907 5-15-17 110.81016571 5-15-18 108.85443651 5-19-20 109.39357230 6- 5-15 113.28200210 6- 5-19 109.12359085 6- 8- 9 107.90127938 6- 8-10 109.15186864 6- 8-11 114.13293923 6-21-22 111.80784347 7-20-19 100.63987485 8- 6-21 118.47179417 8-11-12 111.14798909 8-11-13 110.08169697 8-11-14 111.17813362 9- 8-10 104.86095746 9- 8-11 109.95405946 10- 8-11 110.40079877 12-11-13 108.31516665 12-11-14 107.61894036 13-11-14 108.39184859 15- 5-19 109.88188847 16-15-17 108.90780129 16-15-18 108.41833044 17-15-18 108.43085662 21-22-23 99.72909529 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 189 NUMBER OF SYMMETRY AOS: 189 NUMBER OF CONTRACTIONS: 63 ( 63A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 621.99709697 Eigenvalues of metric 1 0.201E+00 0.207E+00 0.223E+00 0.244E+00 0.270E+00 0.311E+00 0.344E+00 0.347E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 11.796 MB (compressed) written to integral file ( 66.7%) Node minimum: 1.049 MB, node maximum: 2.359 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291312. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291312 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 2215039. AND WROTE 254536. INTEGRALS IN 1 RECORDS. CPU TIME: 0.07 SEC, REAL TIME: 0.12 SEC SORT2 READ 1830971. AND WROTE 2033136. INTEGRALS IN 35 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.02 SEC Node minimum: 289584. Node maximum: 291312. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 8.06 500 610 700 900 950 970 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 * 0.55 0.43 REAL TIME * 1.40 SEC DISK USED * 36.22 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: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-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: 41 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 -527.10876303 1632.188952 0.22820 -1.20164 0.36518 0 start 2 0.000D+00 0.755D-02 -527.21345191 1627.734446 0.23006 -0.32996 0.30710 1 diag,B 3 0.126D-01 0.241D-02 -527.22807885 1626.164956 0.17160 -0.31878 0.28306 2 diag,B 4 0.401D-02 0.892D-03 -527.23184358 1625.711369 0.14759 -0.30252 0.27726 3 diag,B 5 0.215D-02 0.335D-03 -527.23273708 1625.702066 0.14429 -0.32452 0.27696 4 diag,B 6 0.978D-03 0.134D-03 -527.23290196 1625.697888 0.14410 -0.33709 0.27749 5 diag,B 7 0.480D-03 0.437D-04 -527.23291665 1625.691992 0.14492 -0.34034 0.27713 6 fixocc 8 0.147D-03 0.164D-04 -527.23291874 1625.692997 0.14548 -0.34131 0.27668 7 diag,B 9 0.565D-04 0.660D-05 -527.23291909 1625.693587 0.14561 -0.34148 0.27652 8 diag,B 10 0.252D-04 0.283D-05 -527.23291915 1625.693283 0.14555 -0.34132 0.27648 9 orth 11 0.124D-04 0.866D-06 -527.23291915 1625.693249 0.14555 -0.34129 0.27648 9 diag,B 12 0.347D-05 0.295D-06 -527.23291915 1625.693256 0.14556 -0.34129 0.27648 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -527.232919154772 Nuclear energy 621.99709697 One-electron energy -1962.07664428 Two-electron energy 812.84662815 Virial quotient -1.00857458 !RHF STATE 1.1 Dipole moment 0.14555899 -0.34128788 0.27648287 Dipole moment /Debye 0.36994982 -0.86741045 0.70270333 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.335823 -20.332698 -20.302737 -20.298406 -11.115223 -11.069688 -11.058088 -11.050294 -11.045223 -11.042443 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.416757 -1.394537 -1.199273 -1.145469 -1.019066 -0.990215 -0.912627 -0.866145 -0.787787 -0.680317 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.642304 -0.627389 -0.610165 -0.595323 -0.579354 -0.560933 -0.544305 -0.525054 -0.513027 -0.502229 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.492006 -0.480933 -0.475750 -0.472587 -0.463394 -0.429920 -0.399811 -0.377512 -0.351983 -0.331108 41.1 42.1 43.1 -0.307583 0.394364 0.470845 HOMO 41.1 -0.307583 = -8.3698eV LUMO 42.1 0.394364 = 10.7312eV LUMO-HOMO 0.701948 = 19.1010eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 8.06 500 610 700 900 950 970 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 0.79 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL RHF INT CPU TIMES * 0.68 0.14 0.43 REAL TIME * 1.92 SEC DISK USED * 102.62 MB SF USED * 0.02 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 11 Library entry O P cc-pVDZ selected for orbital group 11 Library entry O D cc-pVDZ selected for orbital group 11 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 -2.897069511 -1.284332642 3.107163813 2 H 1.00 -2.147166484 -2.992385440 3.976659135 3 H 1.00 -2.396671329 0.325387951 4.283998305 4 H 1.00 -4.947783771 -1.437739071 3.010366606 5 C 6.00 -1.819240785 -0.990182647 0.447801802 6 C 6.00 0.997491676 -0.471400892 0.567106490 7 H 1.00 -0.778886647 2.941845785 -2.500187286 8 C 6.00 2.908705060 -1.812579795 -1.019589897 9 H 1.00 2.524100507 -1.352469763 -3.007049948 10 H 1.00 2.598050083 -3.848777436 -0.877760465 11 C 6.00 5.635625333 -1.167021804 -0.372652804 12 H 1.00 6.071447998 -1.655177513 1.579246626 13 H 1.00 6.918448169 -2.206550691 -1.601163773 14 H 1.00 5.998961102 0.843503868 -0.607499136 15 C 6.00 -2.489409887 -3.254263888 -1.193305525 16 H 1.00 -1.835172055 -2.998088348 -3.124249008 17 H 1.00 -1.662763195 -4.979939434 -0.432046638 18 H 1.00 -4.535312352 -3.471312429 -1.223484302 19 O 8.00 -3.098333578 1.233079280 -0.473152074 20 O 8.00 -2.180548014 1.839212175 -2.926087003 21 O 8.00 1.741209918 1.492265473 1.923200745 22 O 8.00 1.370314458 3.921637711 0.539888513 23 H 1.00 -0.108852483 4.545311409 1.403749628 Bond lengths in Bohr (Angstrom) 1-2 2.058111034 1-3 2.055854603 1-4 2.058721013 1-5 2.884518207 5-6 2.866592031 ( 1.089105453) ( 1.087911401) ( 1.089428240) ( 1.526421294) ( 1.516935170) 5-15 2.875486698 5-19 2.725275769 6- 8 2.822959948 6-21 2.499618781 7-20 1.833533757 ( 1.521642026) ( 1.442153825) ( 1.493846066) ( 1.322741290) ( 0.970264276) 8- 9 2.075962273 8-10 2.064636272 8-11 2.875998417 11-12 2.058676463 11-13 2.058031568 ( 1.098551922) ( 1.092558460) ( 1.521912816) ( 1.089404665) ( 1.089063401) 11-14 2.056545444 15-16 2.054798234 15-17 2.059324145 15-18 2.057604852 19-20 2.688236818 ( 1.088276978) ( 1.087352394) ( 1.089747403) ( 1.088837593) ( 1.422553657) 21-22 2.820100290 22-23 1.822953579 ( 1.492332800) ( 0.964665487) Bond angles 1- 5- 6 110.31892080 1- 5-15 111.02624449 1- 5-19 102.67194396 2- 1- 3 108.62017897 2-1-4 108.72160860 2-1-5 109.75372531 3-1-4 109.13011976 3-1-5 110.91319983 4- 1- 5 109.66118260 5- 6- 8 123.77103984 5- 6-21 117.20066822 5-15-16 111.34316907 5-15-17 110.81016571 5-15-18 108.85443651 5-19-20 109.39357230 6- 5-15 113.28200210 6- 5-19 109.12359085 6- 8- 9 107.90127938 6- 8-10 109.15186864 6- 8-11 114.13293923 6-21-22 111.80784347 7-20-19 100.63987485 8- 6-21 118.47179417 8-11-12 111.14798909 8-11-13 110.08169697 8-11-14 111.17813362 9- 8-10 104.86095746 9- 8-11 109.95405946 10- 8-11 110.40079877 12-11-13 108.31516665 12-11-14 107.61894036 13-11-14 108.39184859 15- 5-19 109.88188847 16-15-17 108.90780129 16-15-18 108.41833044 17-15-18 108.43085662 21-22-23 99.72909529 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 361 NUMBER OF SYMMETRY AOS: 351 NUMBER OF CONTRACTIONS: 205 ( 205A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 621.99709697 Eigenvalues of metric 1 0.144E-02 0.190E-02 0.342E-02 0.384E-02 0.518E-02 0.675E-02 0.906E-02 0.127E-01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 752.878 MB (compressed) written to integral file ( 43.5%) Node minimum: 73.400 MB, node maximum: 126.353 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 31847452. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15991171 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 216284991. AND WROTE 27476695. INTEGRALS IN 79 RECORDS. CPU TIME: 4.15 SEC, REAL TIME: 5.05 SEC SORT2 READ 192233075. AND WROTE 222932170. INTEGRALS IN 3332 RECORDS. CPU TIME: 0.42 SEC, REAL TIME: 0.83 SEC Node minimum: 31838404. Node maximum: 31856503. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.49 500 610 700 900 950 970 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 0.88 700 1000 520 2100 1001 GEOM BASIS MCVARS RHF BASIS PROGRAMS * TOTAL INT RHF INT CPU TIMES * 8.07 7.38 0.14 0.43 REAL TIME * 10.91 SEC DISK USED * 3.14 GB SF USED * 0.02 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: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-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: 205 Previous basis size: 63 Previous occupation: 41 Previous closed-shells: 40 Previous core-orbitals: 10 Present occupation: 41 Present closed-shells: 40 Present core-orbitals: 10 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> = 0.999840 < 5.1| 5.1> = 0.999830 < 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> = 0.999829 <11.1|11.1> = 0.999702 <12.1|12.1> = 0.999682 <13.1|13.1> = 0.999662 <14.1|14.1> = 0.999635 <15.1|15.1> = 0.999815 <16.1|16.1> = 0.999822 <17.1|17.1> = 0.999863 <18.1|18.1> = 0.999725 <19.1|19.1> = 0.999558 <20.1|20.1> = 0.998697 <21.1|21.1> = 0.998338 <22.1|22.1> = 0.998138 <23.1|23.1> = 0.998625 <24.1|24.1> = 0.998534 <25.1|25.1> = 0.999243 <26.1|26.1> = 0.998263 <27.1|27.1> = 0.998850 <28.1|28.1> = 0.999260 <29.1|29.1> = 0.998426 <30.1|30.1> = 0.998503 <31.1|31.1> = 0.997934 <32.1|32.1> = 0.998550 <33.1|33.1> = 0.998512 <34.1|34.1> = 0.998529 <35.1|35.1> = 0.998745 <36.1|36.1> = 0.997303 <37.1|37.1> = 0.996447 <38.1|38.1> = 0.996191 <39.1|39.1> = 0.996141 <40.1|40.1> = 0.996792 <41.1|41.1> = 0.998109 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 -533.30115558 1632.666143 0.15409 -0.40518 0.24636 0 start 2 0.000D+00 0.117D-01 -533.92951256 1620.641958 0.12875 -0.33003 0.23233 1 diag,B 3 0.204D-01 0.265D-02 -533.98850749 1621.808406 0.15417 -0.51207 0.30150 2 diag,B 4 0.629D-02 0.983D-03 -533.99960730 1621.207351 0.15922 -0.46060 0.28872 3 diag,B 5 0.236D-02 0.372D-03 -534.00211507 1621.246608 0.17332 -0.50236 0.31376 4 diag,B 6 0.102D-02 0.137D-03 -534.00247966 1621.308481 0.17910 -0.49925 0.31387 5 diag,B 7 0.430D-03 0.407D-04 -534.00250896 1621.303869 0.18123 -0.50348 0.31719 6 diag,B 8 0.107D-03 0.150D-04 -534.00251389 1621.307586 0.18183 -0.50445 0.31763 7 orth 9 0.446D-04 0.512D-05 -534.00251463 1621.311333 0.18207 -0.50500 0.31780 8 diag,B 10 0.145D-04 0.221D-05 -534.00251479 1621.310898 0.18205 -0.50530 0.31771 9 diag,B 11 0.595D-05 0.110D-05 -534.00251482 1621.311015 0.18205 -0.50536 0.31772 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.002514822204 Nuclear energy 621.99709697 One-electron energy -1966.65511923 Two-electron energy 810.65550744 Virial quotient -1.00037581 !RHF STATE 1.1 Dipole moment 0.18204715 -0.50536295 0.31772245 Dipole moment /Debye 0.46268740 -1.28442038 0.80751704 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.645972 -20.642688 -20.616367 -20.612560 -11.302770 -11.286674 -11.239576 -11.230971 -11.226900 -11.223346 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.498278 -1.476935 -1.281586 -1.223868 -1.070873 -1.037906 -0.951516 -0.914870 -0.837165 -0.762830 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.730438 -0.717610 -0.689883 -0.663231 -0.640785 -0.618589 -0.608559 -0.600367 -0.567508 -0.555421 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.549957 -0.539135 -0.529770 -0.522564 -0.508964 -0.500037 -0.496499 -0.479834 -0.457041 -0.434170 41.1 42.1 43.1 -0.356134 0.165441 0.180738 HOMO 41.1 -0.356134 = -9.6909eV LUMO 42.1 0.165441 = 4.5019eV LUMO-HOMO 0.521575 = 14.1928eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.49 500 610 700 900 950 970 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 2.10 700 1000 520 2100 1001 2101 GEOM BASIS MCVARS RHF BASIS RHF PROGRAMS * TOTAL RHF INT RHF INT CPU TIMES * 13.24 5.17 7.38 0.14 0.43 REAL TIME * 17.25 SEC DISK USED * 3.19 GB SF USED * 0.17 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 11 Library entry O P cc-pVDZ-F12 selected for orbital group 11 Library entry O D cc-pVDZ-F12 selected for orbital group 11 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 -2.897069511 -1.284332642 3.107163813 2 H 1.00 -2.147166484 -2.992385440 3.976659135 3 H 1.00 -2.396671329 0.325387951 4.283998305 4 H 1.00 -4.947783771 -1.437739071 3.010366606 5 C 6.00 -1.819240785 -0.990182647 0.447801802 6 C 6.00 0.997491676 -0.471400892 0.567106490 7 H 1.00 -0.778886647 2.941845785 -2.500187286 8 C 6.00 2.908705060 -1.812579795 -1.019589897 9 H 1.00 2.524100507 -1.352469763 -3.007049948 10 H 1.00 2.598050083 -3.848777436 -0.877760465 11 C 6.00 5.635625333 -1.167021804 -0.372652804 12 H 1.00 6.071447998 -1.655177513 1.579246626 13 H 1.00 6.918448169 -2.206550691 -1.601163773 14 H 1.00 5.998961102 0.843503868 -0.607499136 15 C 6.00 -2.489409887 -3.254263888 -1.193305525 16 H 1.00 -1.835172055 -2.998088348 -3.124249008 17 H 1.00 -1.662763195 -4.979939434 -0.432046638 18 H 1.00 -4.535312352 -3.471312429 -1.223484302 19 O 8.00 -3.098333578 1.233079280 -0.473152074 20 O 8.00 -2.180548014 1.839212175 -2.926087003 21 O 8.00 1.741209918 1.492265473 1.923200745 22 O 8.00 1.370314458 3.921637711 0.539888513 23 H 1.00 -0.108852483 4.545311409 1.403749628 Bond lengths in Bohr (Angstrom) 1-2 2.058111034 1-3 2.055854603 1-4 2.058721013 1-5 2.884518207 5-6 2.866592031 ( 1.089105453) ( 1.087911401) ( 1.089428240) ( 1.526421294) ( 1.516935170) 5-15 2.875486698 5-19 2.725275769 6- 8 2.822959948 6-21 2.499618781 7-20 1.833533757 ( 1.521642026) ( 1.442153825) ( 1.493846066) ( 1.322741290) ( 0.970264276) 8- 9 2.075962273 8-10 2.064636272 8-11 2.875998417 11-12 2.058676463 11-13 2.058031568 ( 1.098551922) ( 1.092558460) ( 1.521912816) ( 1.089404665) ( 1.089063401) 11-14 2.056545444 15-16 2.054798234 15-17 2.059324145 15-18 2.057604852 19-20 2.688236818 ( 1.088276978) ( 1.087352394) ( 1.089747403) ( 1.088837593) ( 1.422553657) 21-22 2.820100290 22-23 1.822953579 ( 1.492332800) ( 0.964665487) Bond angles 1- 5- 6 110.31892080 1- 5-15 111.02624449 1- 5-19 102.67194396 2- 1- 3 108.62017897 2-1-4 108.72160860 2-1-5 109.75372531 3-1-4 109.13011976 3-1-5 110.91319983 4- 1- 5 109.66118260 5- 6- 8 123.77103984 5- 6-21 117.20066822 5-15-16 111.34316907 5-15-17 110.81016571 5-15-18 108.85443651 5-19-20 109.39357230 6- 5-15 113.28200210 6- 5-19 109.12359085 6- 8- 9 107.90127938 6- 8-10 109.15186864 6- 8-11 114.13293923 6-21-22 111.80784347 7-20-19 100.63987485 8- 6-21 118.47179417 8-11-12 111.14798909 8-11-13 110.08169697 8-11-14 111.17813362 9- 8-10 104.86095746 9- 8-11 109.95405946 10- 8-11 110.40079877 12-11-13 108.31516665 12-11-14 107.61894036 13-11-14 108.39184859 15- 5-19 109.88188847 16-15-17 108.90780129 16-15-18 108.41833044 17-15-18 108.43085662 21-22-23 99.72909529 NUCLEAR CHARGE: 81 NUMBER OF PRIMITIVE AOS: 553 NUMBER OF SYMMETRY AOS: 533 NUMBER OF CONTRACTIONS: 417 ( 417A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 53 ( 53A ) NUCLEAR REPULSION ENERGY 621.99709697 Eigenvalues of metric 1 0.141E-04 0.456E-04 0.884E-04 0.103E-03 0.143E-03 0.157E-03 0.193E-03 0.242E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 14225.768 MB (compressed) written to integral file ( 43.5%) Node minimum: 1426.588 MB, node maximum: 2322.596 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 542552325. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 17 SEGMENT LENGTH: 31995432 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 4085708087. AND WROTE 477027634. INTEGRALS IN 1372 RECORDS. CPU TIME: 71.77 SEC, REAL TIME: 89.38 SEC SORT2 READ 3311260101. AND WROTE 3797866281. INTEGRALS IN 59535 RECORDS. CPU TIME: 8.62 SEC, REAL TIME: 13.16 SEC Node minimum: 542514975. Node maximum: 542589678. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.32 500 610 700 900 950 970 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 2.68 700 1000 520 2100 1001 2101 1002 GEOM BASIS MCVARS RHF BASIS RHF BASIS PROGRAMS * TOTAL INT RHF INT RHF INT CPU TIMES * 114.55 101.30 5.17 7.38 0.14 0.43 REAL TIME * 142.04 SEC DISK USED * 54.64 GB SF USED * 0.17 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: 41+ 40- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.62E-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: 417 Previous basis size: 205 Previous occupation: 41 Previous closed-shells: 40 Previous core-orbitals: 10 Present occupation: 41 Present closed-shells: 40 Present core-orbitals: 10 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> = 0.999999 <11.1|11.1> = 0.999961 <12.1|12.1> = 0.999960 <13.1|13.1> = 0.999947 <14.1|14.1> = 0.999953 <15.1|15.1> = 0.999945 <16.1|16.1> = 0.999949 <17.1|17.1> = 0.999957 <18.1|18.1> = 0.999940 <19.1|19.1> = 0.999943 <20.1|20.1> = 0.999905 <21.1|21.1> = 0.999909 <22.1|22.1> = 0.999905 <23.1|23.1> = 0.999901 <24.1|24.1> = 0.999905 <25.1|25.1> = 0.999906 <26.1|26.1> = 0.999921 <27.1|27.1> = 0.999907 <28.1|28.1> = 0.999902 <29.1|29.1> = 0.999910 <30.1|30.1> = 0.999907 <31.1|31.1> = 0.999912 <32.1|32.1> = 0.999904 <33.1|33.1> = 0.999883 <34.1|34.1> = 0.999904 <35.1|35.1> = 0.999885 <36.1|36.1> = 0.999886 <37.1|37.1> = 0.999886 <38.1|38.1> = 0.999851 <39.1|39.1> = 0.999849 <40.1|40.1> = 0.999849 <41.1|41.1> = 0.999861 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 -534.08986659 1621.318072 0.18143 -0.50942 0.31732 0 start 2 0.000D+00 0.280D-02 -534.14329516 1621.967515 0.18157 -0.50995 0.31621 1 diag,B 3 0.100D-01 0.432D-03 -534.14655344 1621.505852 0.18624 -0.52457 0.32301 2 diag,B 4 0.272D-02 0.939D-04 -534.14689066 1621.486191 0.19104 -0.55027 0.33059 3 diag,B 5 0.820D-03 0.298D-04 -534.14693079 1621.407445 0.19281 -0.55869 0.33414 4 diag,B 6 0.209D-03 0.111D-04 -534.14693637 1621.408453 0.19419 -0.56440 0.33565 5 diag,B 7 0.742D-04 0.420D-05 -534.14693717 1621.409317 0.19434 -0.56577 0.33678 6 diag,B 8 0.291D-04 0.198D-05 -534.14693740 1621.409167 0.19453 -0.56654 0.33716 7 orth 9 0.128D-04 0.788D-06 -534.14693745 1621.409491 0.19452 -0.56678 0.33738 8 diag,B 10 0.444D-05 0.389D-06 -534.14693746 1621.409470 0.19452 -0.56683 0.33741 0 orth Final alpha occupancy: 41 Final beta occupancy: 40 !RHF STATE 1.1 Energy -534.146937457499 Nuclear energy 621.99709697 One-electron energy -1966.84876942 Two-electron energy 810.70473499 Virial quotient -1.00099452 !RHF STATE 1.1 Dipole moment 0.19452296 -0.56682526 0.33740609 Dipole moment /Debye 0.49439566 -1.44063174 0.85754456 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.645662 -20.640923 -20.618881 -20.613985 -11.304886 -11.288297 -11.235902 -11.225051 -11.221223 -11.217227 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.498102 -1.477642 -1.281718 -1.225153 -1.071082 -1.038118 -0.951778 -0.915334 -0.838008 -0.765280 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.733052 -0.721241 -0.692850 -0.665739 -0.643445 -0.620922 -0.611965 -0.603389 -0.569919 -0.558163 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.552256 -0.541809 -0.532415 -0.524804 -0.511669 -0.502460 -0.498853 -0.483165 -0.460705 -0.437577 41.1 42.1 43.1 -0.357987 0.045826 0.051366 HOMO 41.1 -0.357987 = -9.7413eV LUMO 42.1 0.045826 = 1.2470eV LUMO-HOMO 0.403813 = 10.9883eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.32 500 610 700 900 950 970 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 7.59 700 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 * 192.88 78.33 101.30 5.17 7.38 0.14 0.43 REAL TIME * 230.51 SEC DISK USED * 54.84 GB SF USED * 0.70 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: 999 Basis set CC-PVDZ-F12/OPTRI generated. Number of basis functions: 946 Basis set AUG-CC-PVDZ/MP2FIT generated. Number of basis functions: 1019 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.62D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 10 ( 10 ) Number of closed-shell orbitals: 30 ( 30 ) Number of active orbitals: 1 ( 1 ) Number of external orbitals: 376 ( 376 ) Number of N-1 electron functions: 61 Number of N-2 electron functions: 1830 Number of singly external CSFs: 22997 Number of doubly external CSFs: 195968370 Total number of CSFs: 195991367 Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Integral transformation finished. Total CPU: 419.35 sec, npass= 1 Memory used:1303.34 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= 1.48D-16, Step= 1.93D-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: 417 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 946 DF-basis CC-PVDZ/JKFIT loaded. Number of functions: 999 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 14.28 sec Construction of ABS: Pseudo-inverse stability 4.59E-10 Smallest eigenvalue of S 7.47E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 4.89E-08 (threshold= 1.00E-09) Smallest eigenvalue of S kept 7.47E-06 (threshold= 7.47E-06, 0 functions deleted, 946 kept) Construction of CABS: Pseudo-inverse stability 8.24E-10 Smallest eigenvalue of S 1.54E-06 (threshold= 1.00E-08) Ratio eigmin/eigmax 1.54E-06 (threshold= 1.00E-09) Smallest eigenvalue of S kept 1.54E-06 (threshold= 1.54E-06, 0 functions deleted, 946 kept) CPU time for basis constructions 1.77 sec Fock operators(MO) rebuilt from dump record. CPU time for fock operators 2.72 sec TOTAL ALPHA BETA Singles Contributions MO -0.003591904 -0.001819912 -0.001771992 Singles Contributions CABS -0.023404103 -0.011782513 -0.011621590 Pure DF-RHF relaxation -0.023313760 CPU time for singles 7.02 sec AO(A)-basis ORBITAL loaded. Number of functions: 417 RI(R)-basis CC-PVDZ-F12/OPTRI loaded. Number of functions: 946 DF-basis AUG-CC-PVDZ/MP2FIT loaded. Number of functions: 1019 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 373.68 sec CPU time for F12 matrices 230.83 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 1.54098378 -2.21178596 -536.38203718 -2.2351E+00 5.38E-01 9.79 1 1 1 0 0 2 1.54063668 -2.21112450 -536.38137571 6.6146E-04 1.62E-04 62.82 0 0 0 1 1 3 1.54096842 -2.21147329 -536.38172450 -3.4879E-04 1.04E-06 124.17 0 0 0 2 2 4 1.54097360 -2.21147516 -536.38172637 -1.8702E-06 6.58E-09 194.96 0 0 0 3 3 5 1.54097437 -2.21147517 -536.38172639 -1.1757E-08 4.89E-11 280.90 0 0 0 4 4 - - Continuing with F12/conv. amplitude coupling turned on. 6 1.54450218 -2.22278936 -536.39304057 -1.1314E-02 5.08E-04 341.67 1 1 1 1 1 7 1.54449862 -2.22278889 -536.39304011 4.6154E-07 1.61E-08 411.54 1 1 1 2 2 8 1.54449899 -2.22278907 -536.39304029 -1.7762E-07 3.54E-11 493.39 1 1 1 3 3 CPU time for iterative RMP2-F12 493.39 sec DF-RMP2-F12 doubles corrections: - - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2-F12/3C(FIX) -0.379458642 -0.331260859 -0.025219287 -0.022978496 RMP2-F12/3*C(FIX) -0.368144738 -0.323197967 -0.023521238 -0.021425533 RMP2-F12/3*C(DX) -0.372843791 -0.327777756 -0.023587639 -0.021478396 RMP2-F12/3*C(FIX,DX) -0.409950755 -0.363592150 -0.024197028 -0.022161577 DF-RMP2-F12 doubles energies: - - - - - - - - - - - - - - - Approx. TOTAL A-B A-A B-B RMP2 -1.839738526 -1.375100285 -0.239987704 -0.224650537 RMP2-F12/3C(FIX) -2.219197169 -1.706361144 -0.265206991 -0.247629033 RMP2-F12/3*C(FIX) -2.207883265 -1.698298252 -0.263508942 -0.246076071 RMP2-F12/3*C(DX) -2.212582318 -1.702878042 -0.263575343 -0.246128933 RMP2-F12/3*C(FIX,DX) -2.249689281 -1.738692435 -0.264184732 -0.246812114 Reference energy -534.146937457499 CABS relaxation correction to RHF -0.023313759563 New reference energy -534.170251217062 RMP2-F12 singles (MO) energy -0.003591903668 RMP2-F12 pair energy -2.219197168798 RMP2-F12 correlation energy -2.222789072466 RMP2-F12/3C(FIX) energy -536.393040289528 Starting RMP2 calculation Wavefunction is spin-projected ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.53506468 -1.83698911 -535.98392656 -1.83698911 -0.00609117 0.25D-04 0.23D-02 1 1 1628.49 2 1.54041363 -1.84351995 -535.99045741 -0.00653085 -0.00000785 0.65D-06 0.34D-05 2 2 1687.25 3 1.54054501 -1.84360693 -535.99054439 -0.00008698 -0.00000004 0.16D-07 0.13D-07 3 3 1760.47 4 1.54054672 -1.84360691 -535.99054437 0.00000002 0.00000000 0.27D-09 0.61D-10 4 4 1831.14 Norm of t1 vector: 0.04211793 S-energy: -0.00297073 T1 diagnostic: 0.00035517 Norm of t2 vector: 0.73401144 P-energy: -1.84063618 Alpha-Beta: -1.37685239 Alpha-Alpha: -0.23961366 Beta-Beta: -0.22417012 Spin contamination 0.00000000 Reference energy -534.170251217062 RHF-RMP2 correlation energy -1.843606908888 !RHF-RMP2 energy -536.013858125950 (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 1.53134630 -1.80881554 -535.95575300 -1.80881554 -0.05205153 0.94D-02 0.92D-02 0 0 3987.99 2 1.57234163 -1.85270701 -535.99964447 -0.04389147 -0.00493070 0.61D-03 0.15D-02 1 1 6192.04 3 1.59193984 -1.86304491 -536.00998237 -0.01033790 -0.00078031 0.43D-03 0.13D-03 2 2 8478.10 4 1.60318557 -1.86887846 -536.01581592 -0.00583355 -0.00014915 0.93D-04 0.29D-04 3 3 10801.05 5 1.60847135 -1.86942664 -536.01636410 -0.00054818 -0.00004628 0.42D-04 0.55D-05 4 4 13045.38 6 1.61181966 -1.86971392 -536.01665137 -0.00028727 -0.00001462 0.11D-04 0.25D-05 5 5 15046.57 7 1.61445790 -1.86998085 -536.01691830 -0.00026693 -0.00000261 0.16D-05 0.51D-06 6 6 17334.22 8 1.61494938 -1.86997012 -536.01690758 0.00001072 -0.00000065 0.43D-06 0.12D-06 6 2 19352.10 9 1.61530507 -1.87002291 -536.01696036 -0.00005278 -0.00000015 0.99D-07 0.25D-07 6 1 21382.50 10 1.61526944 -1.87001152 -536.01694898 0.00001138 -0.00000004 0.26D-07 0.69D-08 6 4 23557.35 11 1.61531715 -1.87001513 -536.01695258 -0.00000361 -0.00000001 0.69D-08 0.16D-08 6 3 25853.83 12 1.61531465 -1.87001321 -536.01695067 0.00000192 0.00000000 0.26D-08 0.58D-09 6 6 27847.42 13 1.61532097 -1.87001210 -536.01694955 0.00000111 0.00000000 0.88D-09 0.19D-09 6 5 30047.66 Norm of t1 vector: 0.18595889 S-energy: -0.00391188 T1 diagnostic: 0.01588135 D1 diagnostic: 0.07105283 Norm of t2 vector: 0.76206316 P-energy: -1.86610022 Alpha-Beta: -1.44861300 Alpha-Alpha: -0.21635245 Beta-Beta: -0.20113477 Spin contamination 0.00000000 For full I/O caching in triples, increase memory by 148.01 Mwords to 3008.29 Mwords. RESULTS ======= Reference energy -534.146937457499 CABS relaxation correction to RHF -0.023313759563 New reference energy -534.170251217062 F12 corrections for ansatz 3C(FIX) added to RCCSD energy. Coupling mode: 7 RCCSD-F12a singles energy -0.003911879001 RCCSD-F12a pair energy -2.233082060011 RCCSD-F12a correlation energy -2.236993939012 Triples (T) contribution -0.077497500842 Total correlation energy -2.314491439855 RHF-RCCSD-F12a energy -536.407245156075 RHF-RCCSD[T]-F12a energy -536.487868096909 RHF-RCCSD-T-F12a energy -536.483576882465 !RHF-RCCSD(T)-F12a energy -536.484742656917 Program statistics: Available memory in ccsd: 2859991902 Min. memory needed in ccsd: 535644263 Max. memory used in ccsd: 790373148 Max. memory used in cckext: 648771869 (13 integral passes) Max. memory used in cckint: 1303342140 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.34 500 610 700 900 950 970 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 9.69 700 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 * 88786.92 88594.04 78.33 101.30 5.17 7.38 0.14 0.43 REAL TIME * 95777.06 SEC DISK USED * 229.49 GB SF USED * 172.11 GB GA USED * 2.40 MB (max) 0.00 MB (current) ********************************************************************************************************************************** RCCSD(T)-F12A RHF-SCF RHF-SCF RHF-SCF -536.48474266 -534.14693746 -534.00251482 -527.23291915 ********************************************************************************************************************************** Variable memory released