Primary working directories: /tmp/nickw Secondary working directories: /tmp/nickw blaslib=mkl_p3 mxmblk= 64 mxmbln= 64 ncache= 12288 mindgm= 20 mindgv= 20 mindgc= 16 mindgl= 7 mindgr= 2 noblas=0 nroll=2 minvec=7 default implementation of scratch files=df ***, Including file /home/nickw/version/molpro2002.6/examples/../bin/molproi.rc ***,CU ! SCF d10s1 -> d9s2 excitation energy of the Cu atom ! using the relativistic Ne-core pseudopotential ! and basis of the Stuttgart/Koeln group. gprint,basis,orbitals geometry={cu} basis ECP,1,10,3; ! ECP input 1; ! NO LOCAL POTENTIAL 2,1.,0.; 2; ! S POTENTIAL 2,30.22,355.770158;2,13.19,70.865357; 2; ! P POTENTIAL 2,33.13,233.891976;2,13.22,53.947299; 2; ! D POTENTIAL 2,38.42,-31.272165;2,13.26,-2.741104; ! (8s7p6d)/[6s5p3d] BASIS SET s,1,27.69632,13.50535,8.815355,2.380805,.952616,.112662,.040486,.01; c,1.3,.231132,-.656811,-.545875; p,1,93.504327,16.285464,5.994236,2.536875,.897934,.131729,.030878; c,1.2,.022829,-1.009513;C,3.4,.24645,.792024; d,1,41.225006,12.34325,4.20192,1.379825,.383453,.1; c,1.4,.044694,.212106,.453423,.533465; end rhf; e1=energy rhf;occ,4,1,1,1,1,1,1;closed,4,1,1,1,1,1;wf,19,7,1; e2=energy de=(e2-e1)*toev ! Delta E = -0.075 eV Variables initialized (295), CPU time= 0.01 sec Default parameters read. Elapsed time= 0.03 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University of Birmingham, 1997 Version 2002.6 linked 21 Feb 2003 18:22:00 ********************************************************************************************************************************** LABEL * CU Linux-2.4.19-4GB/tcpc6(i686) 32 bit version DATE: 22-Feb-03 TIME: 00:34:09 ********************************************************************************************************************************** Patch level: 0 Modules: almlof bench cfit develop direct dmscf doc docdev lccsd local lx mpp ********************************************************************************************************************************** Variable memory set to 8000000 words, buffer space 230000 words Using spherical harmonics 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Orientation using atomic masses Molecule type: Atom Symmetry elements: X,Y,Z Rotational constants: 0.0000000 0.0000000 0.0000000 GHz Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 CU 19.00 0.000000000 0.000000000 0.000000000 CU CORE POTENTIAL f POTENTIAL POWERS 2 EXPONENTIALS 1.000000 COEFFICIENTS 0.000000 s - f POTENTIAL POWERS 2 2 EXPONENTIALS 30.22000 13.19000 COEFFICIENTS 355.7702 70.86536 p - f POTENTIAL POWERS 2 2 EXPONENTIALS 33.13000 13.22000 COEFFICIENTS 233.8920 53.94730 d - f POTENTIAL POWERS 2 2 EXPONENTIALS 38.42000 13.26000 COEFFICIENTS -31.27217 -2.741104 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 Ag 1 1s 27.696320 0.231132 13.505350 -0.656811 8.815355 -0.545875 2.1 Ag 1 1s 2.380805 1.000000 3.1 Ag 1 1s 0.952616 1.000000 4.1 Ag 1 1s 0.112662 1.000000 5.1 Ag 1 1s 0.040486 1.000000 6.1 Ag 1 1s 0.010000 1.000000 7.1 Ag 1 3d0 41.225006 0.044694 12.343250 0.212106 4.201920 0.453423 1.379825 0.533465 8.1 Ag 1 3d2+ 41.225006 0.044694 12.343250 0.212106 4.201920 0.453423 1.379825 0.533465 9.1 Ag 1 3d0 0.383453 1.000000 10.1 Ag 1 3d2+ 0.383453 1.000000 11.1 Ag 1 3d0 0.100000 1.000000 12.1 Ag 1 3d2+ 0.100000 1.000000 1.2 B3u 1 2px 93.504327 0.022829 16.285464 -1.009513 2.2 B3u 1 2px 5.994236 0.246450 2.536875 0.792024 3.2 B3u 1 2px 0.897934 1.000000 4.2 B3u 1 2px 0.131729 1.000000 5.2 B3u 1 2px 0.030878 1.000000 1.3 B2u 1 2py 93.504327 0.022829 16.285464 -1.009513 2.3 B2u 1 2py 5.994236 0.246450 2.536875 0.792024 3.3 B2u 1 2py 0.897934 1.000000 4.3 B2u 1 2py 0.131729 1.000000 5.3 B2u 1 2py 0.030878 1.000000 1.4 B1g 1 3d2- 41.225006 0.044694 12.343250 0.212106 4.201920 0.453423 1.379825 0.533465 2.4 B1g 1 3d2- 0.383453 1.000000 3.4 B1g 1 3d2- 0.100000 1.000000 1.5 B1u 1 2pz 93.504327 0.022829 16.285464 -1.009513 2.5 B1u 1 2pz 5.994236 0.246450 2.536875 0.792024 3.5 B1u 1 2pz 0.897934 1.000000 4.5 B1u 1 2pz 0.131729 1.000000 5.5 B1u 1 2pz 0.030878 1.000000 1.6 B2g 1 3d1+ 41.225006 0.044694 12.343250 0.212106 4.201920 0.453423 1.379825 0.533465 2.6 B2g 1 3d1+ 0.383453 1.000000 3.6 B2g 1 3d1+ 0.100000 1.000000 1.7 B3g 1 3d1- 41.225006 0.044694 12.343250 0.212106 4.201920 0.453423 1.379825 0.533465 2.7 B3g 1 3d1- 0.383453 1.000000 3.7 B3g 1 3d1- 0.100000 1.000000 NUCLEAR CHARGE: 19 NUMBER OF PRIMITIVE AOS: 65 NUMBER OF SYMMETRY AOS: 59 NUMBER OF CONTRACTIONS: 36 ( 12Ag + 5B3u + 5B2u + 3B1g + 5B1u + 3B2g + 3B3g + 0Au ) NUMBER OF CORE ORBITALS: 4 ( 1Ag + 1B3u + 1B2u + 0B1g + 1B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 6 ( 3Ag + 0B3u + 0B2u + 1B1g + 0B1u + 1B2g + 1B3g + 0Au ) NUCLEAR REPULSION ENERGY 0.00000000 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 2 3 2 3 2 3 Eigenvalues of metric 1 0.451E-01 0.913E-01 0.434E+00 0.441E+00 0.441E+00 0.689E+00 0.948E+00 0.948E+00 2 0.196E+00 0.432E+00 0.860E+00 0.147E+01 0.204E+01 3 0.196E+00 0.432E+00 0.860E+00 0.147E+01 0.204E+01 4 0.441E+00 0.948E+00 0.161E+01 5 0.196E+00 0.432E+00 0.860E+00 0.147E+01 0.204E+01 6 0.441E+00 0.948E+00 0.161E+01 7 0.441E+00 0.948E+00 0.161E+01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 0.524 MB (compressed) written to integral file ( 73.3%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 34122. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 34122 RECORD LENGTH: 524288 Memory used in sort: 0.59 MW SORT1 READ 83892. AND WROTE 30360. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.22 SEC SORT2 READ 30360. AND WROTE 34122. INTEGRALS IN 2 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.03 SEC FILE SIZES: FILE 1: 2.2 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 6.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1.83 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.58 0.45 REAL TIME * 1.46 SEC DISK USED * 6.69 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 9- CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -181.57254091 421.015625 0.000000 0.000000 0.000000 0 2 0.000D+00 0.553D+00 -192.02171543 382.123083 0.000000 0.000000 0.000000 0 3 0.772D+00 0.303D+00 -196.02542253 315.847957 0.000000 0.000000 0.000000 1 4 0.310D+00 0.103D+00 -196.10320981 329.200009 0.000000 0.000000 0.000000 1 5 0.946D-01 0.653D-01 -196.16378936 320.143990 0.000000 0.000000 0.000000 2 6 0.359D-01 0.134D-01 -196.16844139 320.745617 0.000000 0.000000 0.000000 3 7 0.185D-01 0.136D-02 -196.16896308 320.582245 0.000000 0.000000 0.000000 4 8 0.854D-02 0.357D-03 -196.16899902 320.532927 0.000000 0.000000 0.000000 5 9 0.198D-02 0.949D-04 -196.16900123 320.523347 0.000000 0.000000 0.000000 6 10 0.502D-03 0.880D-05 -196.16900124 320.523069 0.000000 0.000000 0.000000 5 11 0.574D-04 0.104D-05 -196.16900124 320.523058 0.000000 0.000000 0.000000 5 12 0.326D-05 0.442D-06 -196.16900124 320.523138 0.000000 0.000000 0.000000 0 Final alpha occupancy: 4 1 1 1 1 1 1 Final beta occupancy: 3 1 1 1 1 1 1 !RHF STATE 1.1 ENERGY -196.16900124 Nuclear energy 0.00000000 One-electron energy -356.43057048 Two-electron energy 160.26156924 Virial quotient -1.49074999 !RHF STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1.1 2 -5.2632 -28.9618 0.390499 0.757873 0.473759 0.016637 -0.008323 0.002086 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.1 2 -0.4820 -17.7561 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.845413 0.000063 0.303914 0.000023 0.048611 0.000004 3.1 2 -0.4820 -17.7561 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000063 0.845413 -0.000023 0.303914 -0.000004 0.048611 4.1 + -0.2474 -7.0774 -0.082035 -0.189906 -0.209114 0.578040 0.523899 0.012203 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2px 1 2px 1 2px 1 2px 1 2px 1.2 2 -3.3857 -24.9626 0.098079 0.746524 0.372638 0.013512 -0.002657 1 2py 1 2py 1 2py 1 2py 1 2py 1.3 2 -3.3857 -24.9626 0.098079 0.746524 0.372638 0.013512 -0.002657 1 3d2- 1 3d2- 1 3d2- 1.4 2 -0.4820 -17.7561 0.845413 0.303914 0.048611 1 2pz 1 2pz 1 2pz 1 2pz 1 2pz 1.5 2 -3.3857 -24.9626 0.098079 0.746524 0.372638 0.013512 -0.002657 1 3d1+ 1 3d1+ 1 3d1+ 1.6 2 -0.4820 -17.7561 0.845413 0.303914 0.048611 1 3d1- 1 3d1- 1 3d1- 1.7 2 -0.4820 -17.7561 0.845413 0.303914 0.048611 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1.83 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 3 0.15 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL RHF-SCF INT CPU TIMES * 0.62 0.04 0.45 REAL TIME * 1.52 SEC DISK USED * 6.69 MB ********************************************************************************************************************************** SETTING E1 = -196.16900124 AU 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 9- SPACE SYMMETRY=7 SPIN SYMMETRY=Doublet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) NUMBER OF CLOSED-SHELL ORBITALS: 9 ( 4 1 1 1 1 1 0 ) NUMBER OF OPEN-SHELL ORBITALS: 1 ( 0 0 0 0 0 0 1 ) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -196.01605644 299.940730 0.000000 0.000000 0.000000 0 2 0.000D+00 0.960D-01 -196.11564895 318.102020 0.000000 0.000000 0.000000 1 3 0.679D-01 0.688D-01 -196.17011063 312.462589 0.000000 0.000000 0.000000 2 4 0.214D-01 0.714D-02 -196.17148444 312.350826 0.000000 0.000000 0.000000 3 5 0.113D-01 0.117D-02 -196.17171255 312.507582 0.000000 0.000000 0.000000 4 6 0.642D-02 0.444D-03 -196.17175399 312.584515 0.000000 0.000000 0.000000 5 7 0.290D-02 0.107D-03 -196.17175675 312.595560 0.000000 0.000000 0.000000 6 8 0.514D-03 0.235D-04 -196.17175687 312.596348 0.000000 0.000000 0.000000 5 9 0.103D-03 0.105D-04 -196.17175689 312.596521 0.000000 0.000000 0.000000 6 10 0.923D-04 0.120D-05 -196.17175689 312.596553 0.000000 0.000000 0.000000 6 11 0.789D-05 0.325D-06 -196.17175689 312.596535 0.000000 0.000000 0.000000 0 Final alpha occupancy: 4 1 1 1 1 1 1 Final beta occupancy: 4 1 1 1 1 1 0 !RHF STATE 1.7 ENERGY -196.17175689 Nuclear energy 0.00000000 One-electron energy -352.47002433 Two-electron energy 156.29826744 Virial quotient -1.51483678 !RHF STATE 1.7 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1.1 2 -5.5117 -29.2526 0.394236 0.773878 0.461955 0.011345 -0.005654 0.001378 0.003488 -0.006041 -0.000472 0.000817 0.000135 -0.000234 2.1 2 -0.7587 -18.6210 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.767130 0.442903 0.216815 0.125178 0.010692 0.006173 3.1 2 -0.6935 -18.4388 0.002056 0.003155 0.003788 0.001613 -0.000652 0.000169 -0.438676 0.759810 -0.131558 0.227865 -0.008943 0.015489 4.1 2 -0.2924 -7.7142 -0.097083 -0.240366 -0.210958 0.810135 0.292742 0.016448 -0.002362 0.004091 0.003941 -0.006826 0.003250 -0.005629 1 2px 1 2px 1 2px 1 2px 1 2px 1.2 2 -3.6076 -25.2402 0.098981 0.756213 0.363140 0.009976 -0.001691 1 2py 1 2py 1 2py 1 2py 1 2py 1.3 2 -3.6205 -25.2648 0.099397 0.758307 0.361319 0.008549 -0.001307 1 3d2- 1 3d2- 1 3d2- 1.4 2 -0.7099 -18.4861 0.879591 0.259832 0.016348 1 2pz 1 2pz 1 2pz 1 2pz 1 2pz 1.5 2 -3.6205 -25.2648 0.099397 0.758307 0.361319 0.008549 -0.001307 1 3d1+ 1 3d1+ 1 3d1+ 1.6 2 -0.7099 -18.4861 0.879591 0.259832 0.016348 1 3d1- 1 3d1- 1 3d1- 1.7 + -0.8240 -18.8061 0.894654 0.236065 0.007780 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1.83 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1420 1200 1210 1080 1600 129 1650 1300 1700 V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 4 0.18 700 1000 2100 2101 GEOM BASIS RHF RHF PROGRAMS * TOTAL RHF-SCF RHF-SCF INT CPU TIMES * 0.68 0.06 0.04 0.45 REAL TIME * 1.79 SEC DISK USED * 6.69 MB ********************************************************************************************************************************** SETTING E2 = -196.17175689 AU SETTING DE = -0.07498504 EV RHF-SCF RHF-SCF -196.17175689 -196.16900124 ********************************************************************************************************************************** Variable memory released