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 ***,AuH ! CCSD(T) binding energy of the AuH molecule at r(exp) ! using the scalar-relativistic 19-valence-electron ! pseudopotential of the Stuttgart/Koeln group gprint,basis,orbitals; geometry={au} basis={ ecp,au,ECP60MWB; ! ECP input spd,au,ECP60MWB;c,1.2; ! basis set f,au,1.41,0.47,0.15; g,au,1.2,0.4; spd,h,avtz;c; } rhf; rccsd(t);core,1,1,1,,1; e1=energy geometry={h} rhf e2=energy; rAuH=1.524 ang ! molecular calculation geometry={au;h,au,rAuH} hf; ccsd(t);core,2,1,1; e3=energy de=(e3-e2-e1)*toev ! binding energy = 3.11 eV Variables initialized (295), CPU time= 0.01 sec Default parameters read. Elapsed time= 0.02 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University of Birmingham, 1997 Version 2002.6 linked 21 Feb 2003 18:22:00 ********************************************************************************************************************************** LABEL * AUH Linux-2.4.19-4GB/tcpc6(i686) 32 bit version DATE: 21-Feb-03 TIME: 23:47:34 ********************************************************************************************************************************** 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 Library entry Au ECP ECP60MWB selected for group 1 Library entry AU S ECP60MWB selected for orbital group 1 Library entry AU P ECP60MWB selected for orbital group 1 Library entry AU D ECP60MWB selected for orbital group 1 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 AU 19.00 0.000000000 0.000000000 0.000000000 AU CORE POTENTIAL g POTENTIAL POWERS 2 EXPONENTIALS 1.000000 COEFFICIENTS 0.000000 s - g POTENTIAL POWERS 2 2 EXPONENTIALS 13.20510 6.602550 COEFFICIENTS 426.8467 37.00708 p - g POTENTIAL POWERS 2 2 EXPONENTIALS 10.45202 5.226010 COEFFICIENTS 261.1996 26.96250 d - g POTENTIAL POWERS 2 2 EXPONENTIALS 7.851100 3.925550 COEFFICIENTS 124.7907 16.30073 f - g POTENTIAL POWERS 2 2 EXPONENTIALS 4.789820 2.394910 COEFFICIENTS 30.49009 5.171074 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 Ag 1 1s 20.115299 -0.159761 12.193477 0.789356 2.1 Ag 1 1s 6.039626 1.000000 3.1 Ag 1 1s 1.373721 1.000000 4.1 Ag 1 1s 0.650010 1.000000 5.1 Ag 1 1s 0.145816 1.000000 6.1 Ag 1 1s 0.051484 1.000000 7.1 Ag 1 1s 0.015000 1.000000 8.1 Ag 1 3d0 4.143949 -0.405846 3.568257 0.427507 9.1 Ag 1 3d2+ 4.143949 -0.405846 3.568257 0.427507 10.1 Ag 1 3d0 1.344324 1.000000 11.1 Ag 1 3d2+ 1.344324 1.000000 12.1 Ag 1 3d0 0.555289 1.000000 13.1 Ag 1 3d2+ 0.555289 1.000000 14.1 Ag 1 3d0 0.189675 1.000000 15.1 Ag 1 3d2+ 0.189675 1.000000 16.1 Ag 1 3d0 0.060000 1.000000 17.1 Ag 1 3d2+ 0.060000 1.000000 18.1 Ag 1 5g0 1.200000 1.000000 19.1 Ag 1 5g4+ 1.200000 1.000000 20.1 Ag 1 5g2+ 1.200000 1.000000 21.1 Ag 1 5g0 0.400000 1.000000 22.1 Ag 1 5g4+ 0.400000 1.000000 23.1 Ag 1 5g2+ 0.400000 1.000000 1.2 B3u 1 2px 8.609665 2.098223 7.335326 -3.045867 2.2 B3u 1 2px 1.912970 1.000000 3.2 B3u 1 2px 1.057695 1.000000 4.2 B3u 1 2px 0.443060 1.000000 5.2 B3u 1 2px 0.090144 1.000000 6.2 B3u 1 2px 0.026811 1.000000 7.2 B3u 1 4f1+ 1.410000 1.000000 8.2 B3u 1 4f3+ 1.410000 1.000000 9.2 B3u 1 4f1+ 0.470000 1.000000 10.2 B3u 1 4f3+ 0.470000 1.000000 11.2 B3u 1 4f1+ 0.150000 1.000000 12.2 B3u 1 4f3+ 0.150000 1.000000 1.3 B2u 1 2py 8.609665 2.098223 7.335326 -3.045867 2.3 B2u 1 2py 1.912970 1.000000 3.3 B2u 1 2py 1.057695 1.000000 4.3 B2u 1 2py 0.443060 1.000000 5.3 B2u 1 2py 0.090144 1.000000 6.3 B2u 1 2py 0.026811 1.000000 7.3 B2u 1 4f1- 1.410000 1.000000 8.3 B2u 1 4f3- 1.410000 1.000000 9.3 B2u 1 4f1- 0.470000 1.000000 10.3 B2u 1 4f3- 0.470000 1.000000 11.3 B2u 1 4f1- 0.150000 1.000000 12.3 B2u 1 4f3- 0.150000 1.000000 1.4 B1g 1 3d2- 4.143949 -0.405846 3.568257 0.427507 2.4 B1g 1 3d2- 1.344324 1.000000 3.4 B1g 1 3d2- 0.555289 1.000000 4.4 B1g 1 3d2- 0.189675 1.000000 5.4 B1g 1 3d2- 0.060000 1.000000 6.4 B1g 1 5g2- 1.200000 1.000000 7.4 B1g 1 5g4- 1.200000 1.000000 8.4 B1g 1 5g2- 0.400000 1.000000 9.4 B1g 1 5g4- 0.400000 1.000000 1.5 B1u 1 2pz 8.609665 2.098223 7.335326 -3.045867 2.5 B1u 1 2pz 1.912970 1.000000 3.5 B1u 1 2pz 1.057695 1.000000 4.5 B1u 1 2pz 0.443060 1.000000 5.5 B1u 1 2pz 0.090144 1.000000 6.5 B1u 1 2pz 0.026811 1.000000 7.5 B1u 1 4f0 1.410000 1.000000 8.5 B1u 1 4f2+ 1.410000 1.000000 9.5 B1u 1 4f0 0.470000 1.000000 10.5 B1u 1 4f2+ 0.470000 1.000000 11.5 B1u 1 4f0 0.150000 1.000000 12.5 B1u 1 4f2+ 0.150000 1.000000 1.6 B2g 1 3d1+ 4.143949 -0.405846 3.568257 0.427507 2.6 B2g 1 3d1+ 1.344324 1.000000 3.6 B2g 1 3d1+ 0.555289 1.000000 4.6 B2g 1 3d1+ 0.189675 1.000000 5.6 B2g 1 3d1+ 0.060000 1.000000 6.6 B2g 1 5g1+ 1.200000 1.000000 7.6 B2g 1 5g3+ 1.200000 1.000000 8.6 B2g 1 5g1+ 0.400000 1.000000 9.6 B2g 1 5g3+ 0.400000 1.000000 1.7 B3g 1 3d1- 4.143949 -0.405846 3.568257 0.427507 2.7 B3g 1 3d1- 1.344324 1.000000 3.7 B3g 1 3d1- 0.555289 1.000000 4.7 B3g 1 3d1- 0.189675 1.000000 5.7 B3g 1 3d1- 0.060000 1.000000 6.7 B3g 1 5g1- 1.200000 1.000000 7.7 B3g 1 5g3- 1.200000 1.000000 8.7 B3g 1 5g1- 0.400000 1.000000 9.7 B3g 1 5g3- 0.400000 1.000000 1.8 Au 1 4f2- 1.410000 1.000000 2.8 Au 1 4f2- 0.470000 1.000000 3.8 Au 1 4f2- 0.150000 1.000000 NUCLEAR CHARGE: 19 NUMBER OF PRIMITIVE AOS: 125 NUMBER OF SYMMETRY AOS: 98 NUMBER OF CONTRACTIONS: 89 ( 23Ag + 12B3u + 12B2u + 9B1g + 12B1u + 9B2g + 9B3g + 3Au ) 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 1 2 3 2 3 2 3 2 3 2 3 4 5 6 4 5 6 EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 2 3 2 3 2 3 EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 2 3 2 3 2 3 EXTRA SYMMETRY OF AOS IN SYMMETRY 4: 1 1 1 1 1 2 3 2 3 EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 2 3 2 3 2 3 EXTRA SYMMETRY OF AOS IN SYMMETRY 6: 1 1 1 1 1 2 3 2 3 EXTRA SYMMETRY OF AOS IN SYMMETRY 7: 1 1 1 1 1 2 3 2 3 Eigenvalues of metric 1 0.125E-01 0.388E-01 0.885E-01 0.923E-01 0.923E-01 0.261E+00 0.261E+00 0.391E+00 2 0.157E-01 0.164E+00 0.322E+00 0.322E+00 0.357E+00 0.844E+00 0.907E+00 0.907E+00 3 0.157E-01 0.164E+00 0.322E+00 0.322E+00 0.357E+00 0.844E+00 0.907E+00 0.907E+00 4 0.923E-01 0.261E+00 0.547E+00 0.547E+00 0.643E+00 0.145E+01 0.145E+01 0.146E+01 5 0.157E-01 0.164E+00 0.322E+00 0.322E+00 0.357E+00 0.844E+00 0.907E+00 0.907E+00 6 0.923E-01 0.261E+00 0.547E+00 0.547E+00 0.643E+00 0.145E+01 0.145E+01 0.146E+01 7 0.923E-01 0.261E+00 0.547E+00 0.547E+00 0.643E+00 0.145E+01 0.145E+01 0.146E+01 8 0.322E+00 0.907E+00 0.177E+01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 7.078 MB (compressed) written to integral file ( 45.5%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1067901. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1067901 RECORD LENGTH: 524288 Memory used in sort: 1.62 MW SORT1 READ 1921497. AND WROTE 799425. INTEGRALS IN 3 RECORDS. CPU TIME: 0.54 SEC, REAL TIME: 1.28 SEC SORT2 READ 799425. AND WROTE 1067901. INTEGRALS IN 27 RECORDS. CPU TIME: 0.33 SEC, REAL TIME: 1.62 SEC FILE SIZES: FILE 1: 8.9 MBYTE, FILE 4: 12.6 MBYTE, TOTAL: 21.5 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 5.60 600 500 700 960 900 950 970 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 * 5.12 5.00 REAL TIME * 12.32 SEC DISK USED * 21.81 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 -120.30221489 280.763227 0.000000 0.000000 0.000000 0 2 0.000D+00 0.298D+00 -133.26507269 234.956640 0.000000 0.000000 0.000000 0 3 0.714D+00 0.641D-01 -134.67509784 215.381880 0.000000 0.000000 0.000000 1 4 0.113D+00 0.198D-01 -134.77254165 207.422858 0.000000 0.000000 0.000000 1 5 0.487D-01 0.123D-01 -134.78272768 208.729325 0.000000 0.000000 0.000000 2 6 0.651D-02 0.209D-02 -134.78398733 208.451684 0.000000 0.000000 0.000000 3 7 0.483D-02 0.473D-03 -134.78408603 208.423737 0.000000 0.000000 0.000000 4 8 0.116D-02 0.838D-04 -134.78409103 208.406621 0.000000 0.000000 0.000000 5 9 0.319D-03 0.556D-05 -134.78409103 208.407795 0.000000 0.000000 0.000000 6 10 0.129D-04 0.804D-06 -134.78409104 208.407593 0.000000 0.000000 0.000000 5 11 0.729D-06 0.365D-06 -134.78409104 208.407612 0.000000 0.000000 0.000000 0 Final alpha occupancy: 4 1 1 1 1 1 1 0 Final beta occupancy: 3 1 1 1 1 1 1 0 !RHF STATE 1.1 ENERGY -134.78409104 Nuclear energy 0.00000000 One-electron energy -238.98789701 Two-electron energy 104.20380597 Virial quotient -2.92589056 !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 1s 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 5g0 1 5g4+ 1 5g2+ 1 5g0 1 5g4+ 1 5g2+ 1.1 2 -4.6896 -21.9183 0.390393 -0.960605 0.914492 0.430632 0.018094 -0.004967 0.001288 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.1 2 -0.4544 -11.3426 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.052682 -0.000004 0.402865 -0.000033 0.479920 -0.000039 0.253837 -0.000021 0.020188 -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3.1 2 -0.4544 -11.3426 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 0.052682 0.000033 0.402865 0.000039 0.479920 0.000021 0.253837 0.000002 0.020188 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4.1 + -0.2910 -7.1086 0.129565 -0.334853 0.452678 0.246797 -0.590176 -0.590332 -0.014087 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2px 1 2px 1 2px 1 2px 1 2px 1 2px 1 4f1+ 1 4f3+ 1 4f1+ 1 4f3+ 1 4f1+ 1 4f3+ 1.2 2 -2.7277 -17.5329 0.243119 0.343852 0.594559 0.236644 0.005799 -0.000616 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2py 1 2py 1 2py 1 2py 1 2py 1 2py 1 4f1- 1 4f3- 1 4f1- 1 4f3- 1 4f1- 1 4f3- 1.3 2 -2.7277 -17.5329 0.243119 0.343852 0.594559 0.236644 0.005799 -0.000616 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 3d2- 1 3d2- 1 3d2- 1 3d2- 1 3d2- 1 5g2- 1 5g4- 1 5g2- 1 5g4- 1.4 2 -0.4544 -11.3426 0.052682 0.402865 0.479920 0.253837 0.020188 0.000000 0.000000 0.000000 0.000000 1 2pz 1 2pz 1 2pz 1 2pz 1 2pz 1 2pz 1 4f0 1 4f2+ 1 4f0 1 4f2+ 1 4f0 1 4f2+ 1.5 2 -2.7277 -17.5329 0.243119 0.343852 0.594559 0.236644 0.005799 -0.000616 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 3d1+ 1 3d1+ 1 3d1+ 1 3d1+ 1 3d1+ 1 5g1+ 1 5g3+ 1 5g1+ 1 5g3+ 1.6 2 -0.4544 -11.3426 0.052682 0.402865 0.479920 0.253837 0.020188 0.000000 0.000000 0.000000 0.000000 1 3d1- 1 3d1- 1 3d1- 1 3d1- 1 3d1- 1 5g1- 1 5g3- 1 5g1- 1 5g3- 1.7 2 -0.4544 -11.3426 0.052682 0.402865 0.479920 0.253837 0.020188 0.000000 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 5.60 600 500 700 960 900 950 970 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 0.18 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL RHF-SCF INT CPU TIMES * 5.52 0.40 5.00 REAL TIME * 13.47 SEC DISK USED * 21.81 MB ********************************************************************************************************************************** 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 4 ( 1 1 1 0 1 0 0 0 ) Number of closed-shell orbitals: 5 ( 2 0 0 1 0 1 1 0 ) Number of active orbitals: 1 ( 1 0 0 0 0 0 0 0 ) Number of external orbitals: 79 ( 19 11 11 8 11 8 8 3 ) Number of N-1 electron functions: 11 Number of N-2 electron functions: 55 Number of singly external CSFs: 148 Number of doubly external CSFs: 35311 Total number of CSFs: 35459 Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Reference energy: -134.78409104 ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.08857438 -0.35414135 -135.13823238 -0.35414135 -0.00487195 0.16D-02 0.10D-02 0 0 0.77 2 1.09332991 -0.35890074 -135.14299178 -0.00475940 -0.00028437 0.14D-03 0.87D-04 0 0 1.28 3 1.09458065 -0.35906075 -135.14315178 -0.00016000 -0.00004930 0.49D-04 0.86D-05 1 1 1.79 4 1.09576963 -0.35946860 -135.14355963 -0.00040785 -0.00000215 0.14D-05 0.57D-06 2 2 2.32 5 1.09592238 -0.35946307 -135.14355410 0.00000553 -0.00000015 0.13D-06 0.31D-07 3 3 2.84 6 1.09596253 -0.35947125 -135.14356228 -0.00000818 0.00000000 0.20D-08 0.12D-08 4 4 3.39 7 1.09596593 -0.35947214 -135.14356317 -0.00000089 0.00000000 0.34D-09 0.64D-10 5 5 3.98 8 1.09596628 -0.35947198 -135.14356301 0.00000016 0.00000000 0.13D-10 0.33D-11 6 6 4.52 Norm of t1 vector: 0.00446159 S-energy: -0.00038240 T1 diagnostic: 0.01377725 Norm of t2 vector: 0.09150469 P-energy: -0.35908957 Alpha-Beta: -0.24237090 Alpha-Alpha: -0.06685533 Beta-Beta: -0.04986334 Spin contamination 0.00000000 Memory could be reduced to 1.3 Mword without degradation in triples RESULTS ======= !RHF-RCCSD ENERGY -135.143563013618 !RHF-RCCSD[T] ENERGY -135.160777215449 (Triples contribution -0.01721420) !RHF-RCCSD-T ENERGY -135.160360899652 (Triples contribution -0.01679789) Reference energy -134.784091035124 Correlation energy -0.376426136163 !RHF-RCCSD(T) ENERGY -135.160517171287 (Triples contribution -0.01695416) Program statistics: Available memory in ccsd: 7999900 Min. memory needed in ccsd: 128827 Max. memory used in ccsd: 168122 Max. memory used in cckext: 172511 ( 8 integral passes) Max. memory used in cckint: 255854 ( 1 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 5.60 600 500 700 960 900 950 970 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 0.18 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL RCCSD(T) RHF-SCF INT CPU TIMES * 17.31 11.77 0.40 5.00 REAL TIME * 42.25 SEC DISK USED * 22.52 MB ********************************************************************************************************************************** SETTING E1 = -135.16051717 AU Recomputing integrals since geometry and symmetry changed Using spherical harmonics Library entry H S AVTZ selected for orbital group 1 Library entry H P AVTZ selected for orbital group 1 Library entry H D AVTZ selected for orbital group 1 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 701 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 H 1.00 0.000000000 0.000000000 0.000000000 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 Ag 1 1s 33.870000 0.006068 0.000000 0.000000 2.1 Ag 5.095000 0.045308 0.000000 0.000000 3.1 Ag 1.159000 0.202822 0.000000 0.000000 0.325800 0.503903 1.000000 0.000000 0.102700 0.383421 0.000000 1.000000 4.1 Ag 1 1s 0.025260 1.000000 5.1 Ag 1 3d0 1.057000 1.000000 6.1 Ag 1 3d2+ 1.057000 1.000000 7.1 Ag 1 3d0 0.247000 1.000000 8.1 Ag 1 3d2+ 0.247000 1.000000 1.2 B3u 1 2px 1.407000 1.000000 2.2 B3u 1 2px 0.388000 1.000000 3.2 B3u 1 2px 0.102000 1.000000 1.3 B2u 1 2py 1.407000 1.000000 2.3 B2u 1 2py 0.388000 1.000000 3.3 B2u 1 2py 0.102000 1.000000 1.4 B1g 1 3d2- 1.057000 1.000000 2.4 B1g 1 3d2- 0.247000 1.000000 1.5 B1u 1 2pz 1.407000 1.000000 2.5 B1u 1 2pz 0.388000 1.000000 3.5 B1u 1 2pz 0.102000 1.000000 1.6 B2g 1 3d1+ 1.057000 1.000000 2.6 B2g 1 3d1+ 0.247000 1.000000 1.7 B3g 1 3d1- 1.057000 1.000000 2.7 B3g 1 3d1- 0.247000 1.000000 NUCLEAR CHARGE: 1 NUMBER OF PRIMITIVE AOS: 27 NUMBER OF SYMMETRY AOS: 25 NUMBER OF CONTRACTIONS: 23 ( 8Ag + 3B3u + 3B2u + 2B1g + 3B1u + 2B2g + 2B3g + 0Au ) NUMBER OF CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 1 ( 1Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 0.00000000 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 3 2 3 Eigenvalues of metric 1 0.133E-01 0.111E+00 0.574E+00 0.574E+00 0.733E+00 0.143E+01 0.143E+01 0.314E+01 2 0.230E+00 0.821E+00 0.195E+01 3 0.230E+00 0.821E+00 0.195E+01 4 0.574E+00 0.143E+01 5 0.230E+00 0.821E+00 0.195E+01 6 0.574E+00 0.143E+01 7 0.574E+00 0.143E+01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 0.262 MB (compressed) written to integral file (100.0%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 6366. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 6366 RECORD LENGTH: 524288 Memory used in sort: 0.56 MW SORT1 READ 14109. AND WROTE 5622. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.27 SEC SORT2 READ 5622. AND WROTE 6366. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.03 SEC FILE SIZES: FILE 1: 2.0 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 6.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1.78 600 700 500 701 960 900 950 970 1001 1100 BASINP GEOM VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S 1400 1410 1200 1210 1080 1600 129 1650 1300 1700 T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 5 0.30 700 1000 2100 701 1001 GEOM BASIS RHF GEOM BASIS PROGRAMS * TOTAL INT RCCSD(T) RHF-SCF INT CPU TIMES * 17.37 0.07 11.77 0.40 5.00 REAL TIME * 42.65 SEC DISK USED * 22.52 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 1+ 0- 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) Orbital guess generated from atomic densities. Occupancy: 1 0 0 0 0 0 0 0 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -0.48869881 0.000000 0.000000 0.000000 0.000000 0 2 0.000D+00 0.960D-02 -0.49809496 0.000000 0.000000 0.000000 0.000000 1 3 0.299D-01 0.375D-02 -0.49982032 0.000000 0.000000 0.000000 0.000000 2 4 0.186D-01 0.949D-04 -0.49982107 0.000000 0.000000 0.000000 0.000000 1 5 0.263D-03 0.311D-04 -0.49982117 0.000000 0.000000 0.000000 0.000000 2 6 0.115D-03 0.511D-05 -0.49982118 0.000000 0.000000 0.000000 0.000000 3 7 0.302D-04 0.143D-06 -0.49982118 0.000000 0.000000 0.000000 0.000000 4 8 0.515D-06 0.997D-10 -0.49982118 0.000000 0.000000 0.000000 0.000000 0 Final alpha occupancy: 1 0 0 0 0 0 0 Final beta occupancy: 0 0 0 0 0 0 0 !RHF STATE 1.1 ENERGY -0.49982118 Nuclear energy 0.00000000 One-electron energy -0.49982118 Two-electron energy 0.00000000 Virial quotient -1.00103202 !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 3d0 1 3d2+ 1 3d0 1 3d2+ 1.1 + -0.4998 -0.9996 0.998248 0.003287 -0.006157 0.007885 0.000000 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1.78 600 700 500 701 960 900 950 970 1001 1100 BASINP GEOM VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S 1400 1410 1200 1210 1080 1600 129 1650 1300 1700 T V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 6 0.31 700 1000 2100 701 1001 2101 GEOM BASIS RHF GEOM BASIS RHF PROGRAMS * TOTAL RHF-SCF INT RCCSD(T) RHF-SCF INT CPU TIMES * 17.37 0.00 0.07 11.77 0.40 5.00 REAL TIME * 42.67 SEC DISK USED * 22.52 MB ********************************************************************************************************************************** SETTING E2 = -0.49982118 AU SETTING RAUH = 1.52400000 ANG Recomputing integrals since geometry and symmetry changed Using spherical harmonics Library entry Au ECP ECP60MWB selected for group 1 Library entry AU S ECP60MWB selected for orbital group 1 Library entry AU P ECP60MWB selected for orbital group 1 Library entry AU D ECP60MWB selected for orbital group 1 Library entry H S AVTZ selected for orbital group 2 Library entry H P AVTZ selected for orbital group 2 Library entry H D AVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Orientation using atomic masses Molecule type: Linear Symmetry elements: X,Y Rotational constants: 216.9848395 216.9848395 0.0000000 GHz Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 AU 19.00 0.000000000 0.000000000 -0.014662545 2 H 1.00 0.000000000 0.000000000 2.865279862 Bond lengths in Bohr (Angstrom) 1--2 2.879942407 (1.524000000) AU CORE POTENTIAL g POTENTIAL POWERS 2 EXPONENTIALS 1.000000 COEFFICIENTS 0.000000 s - g POTENTIAL POWERS 2 2 EXPONENTIALS 13.20510 6.602550 COEFFICIENTS 426.8467 37.00708 p - g POTENTIAL POWERS 2 2 EXPONENTIALS 10.45202 5.226010 COEFFICIENTS 261.1996 26.96250 d - g POTENTIAL POWERS 2 2 EXPONENTIALS 7.851100 3.925550 COEFFICIENTS 124.7907 16.30073 f - g POTENTIAL POWERS 2 2 EXPONENTIALS 4.789820 2.394910 COEFFICIENTS 30.49009 5.171074 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 A1 1 1s 20.115299 -0.159761 12.193477 0.789356 2.1 A1 1 1s 6.039626 1.000000 3.1 A1 1 1s 1.373721 1.000000 4.1 A1 1 1s 0.650010 1.000000 5.1 A1 1 1s 0.145816 1.000000 6.1 A1 1 1s 0.051484 1.000000 7.1 A1 1 1s 0.015000 1.000000 8.1 A1 1 2pz 8.609665 2.098223 7.335326 -3.045867 9.1 A1 1 2pz 1.912970 1.000000 10.1 A1 1 2pz 1.057695 1.000000 11.1 A1 1 2pz 0.443060 1.000000 12.1 A1 1 2pz 0.090144 1.000000 13.1 A1 1 2pz 0.026811 1.000000 14.1 A1 1 3d0 4.143949 -0.405846 3.568257 0.427507 15.1 A1 1 3d2+ 4.143949 -0.405846 3.568257 0.427507 16.1 A1 1 3d0 1.344324 1.000000 17.1 A1 1 3d2+ 1.344324 1.000000 18.1 A1 1 3d0 0.555289 1.000000 19.1 A1 1 3d2+ 0.555289 1.000000 20.1 A1 1 3d0 0.189675 1.000000 21.1 A1 1 3d2+ 0.189675 1.000000 22.1 A1 1 3d0 0.060000 1.000000 23.1 A1 1 3d2+ 0.060000 1.000000 24.1 A1 1 4f0 1.410000 1.000000 25.1 A1 1 4f2+ 1.410000 1.000000 26.1 A1 1 4f0 0.470000 1.000000 27.1 A1 1 4f2+ 0.470000 1.000000 28.1 A1 1 4f0 0.150000 1.000000 29.1 A1 1 4f2+ 0.150000 1.000000 30.1 A1 1 5g0 1.200000 1.000000 31.1 A1 1 5g4+ 1.200000 1.000000 32.1 A1 1 5g2+ 1.200000 1.000000 33.1 A1 1 5g0 0.400000 1.000000 34.1 A1 1 5g4+ 0.400000 1.000000 35.1 A1 1 5g2+ 0.400000 1.000000 36.1 A1 2 1s 33.870000 0.006068 0.000000 0.000000 37.1 A1 5.095000 0.045308 0.000000 0.000000 38.1 A1 1.159000 0.202822 0.000000 0.000000 0.325800 0.503903 1.000000 0.000000 0.102700 0.383421 0.000000 1.000000 39.1 A1 2 1s 0.025260 1.000000 40.1 A1 2 2pz 1.407000 1.000000 41.1 A1 2 2pz 0.388000 1.000000 42.1 A1 2 2pz 0.102000 1.000000 43.1 A1 2 3d0 1.057000 1.000000 44.1 A1 2 3d2+ 1.057000 1.000000 45.1 A1 2 3d0 0.247000 1.000000 46.1 A1 2 3d2+ 0.247000 1.000000 1.2 B1 1 2px 8.609665 2.098223 7.335326 -3.045867 2.2 B1 1 2px 1.912970 1.000000 3.2 B1 1 2px 1.057695 1.000000 4.2 B1 1 2px 0.443060 1.000000 5.2 B1 1 2px 0.090144 1.000000 6.2 B1 1 2px 0.026811 1.000000 7.2 B1 1 3d1+ 4.143949 -0.405846 3.568257 0.427507 8.2 B1 1 3d1+ 1.344324 1.000000 9.2 B1 1 3d1+ 0.555289 1.000000 10.2 B1 1 3d1+ 0.189675 1.000000 11.2 B1 1 3d1+ 0.060000 1.000000 12.2 B1 1 4f1+ 1.410000 1.000000 13.2 B1 1 4f3+ 1.410000 1.000000 14.2 B1 1 4f1+ 0.470000 1.000000 15.2 B1 1 4f3+ 0.470000 1.000000 16.2 B1 1 4f1+ 0.150000 1.000000 17.2 B1 1 4f3+ 0.150000 1.000000 18.2 B1 1 5g1+ 1.200000 1.000000 19.2 B1 1 5g3+ 1.200000 1.000000 20.2 B1 1 5g1+ 0.400000 1.000000 21.2 B1 1 5g3+ 0.400000 1.000000 22.2 B1 2 2px 1.407000 1.000000 23.2 B1 2 2px 0.388000 1.000000 24.2 B1 2 2px 0.102000 1.000000 25.2 B1 2 3d1+ 1.057000 1.000000 26.2 B1 2 3d1+ 0.247000 1.000000 1.3 B2 1 2py 8.609665 2.098223 7.335326 -3.045867 2.3 B2 1 2py 1.912970 1.000000 3.3 B2 1 2py 1.057695 1.000000 4.3 B2 1 2py 0.443060 1.000000 5.3 B2 1 2py 0.090144 1.000000 6.3 B2 1 2py 0.026811 1.000000 7.3 B2 1 3d1- 4.143949 -0.405846 3.568257 0.427507 8.3 B2 1 3d1- 1.344324 1.000000 9.3 B2 1 3d1- 0.555289 1.000000 10.3 B2 1 3d1- 0.189675 1.000000 11.3 B2 1 3d1- 0.060000 1.000000 12.3 B2 1 4f1- 1.410000 1.000000 13.3 B2 1 4f3- 1.410000 1.000000 14.3 B2 1 4f1- 0.470000 1.000000 15.3 B2 1 4f3- 0.470000 1.000000 16.3 B2 1 4f1- 0.150000 1.000000 17.3 B2 1 4f3- 0.150000 1.000000 18.3 B2 1 5g1- 1.200000 1.000000 19.3 B2 1 5g3- 1.200000 1.000000 20.3 B2 1 5g1- 0.400000 1.000000 21.3 B2 1 5g3- 0.400000 1.000000 22.3 B2 2 2py 1.407000 1.000000 23.3 B2 2 2py 0.388000 1.000000 24.3 B2 2 2py 0.102000 1.000000 25.3 B2 2 3d1- 1.057000 1.000000 26.3 B2 2 3d1- 0.247000 1.000000 1.4 A2 1 3d2- 4.143949 -0.405846 3.568257 0.427507 2.4 A2 1 3d2- 1.344324 1.000000 3.4 A2 1 3d2- 0.555289 1.000000 4.4 A2 1 3d2- 0.189675 1.000000 5.4 A2 1 3d2- 0.060000 1.000000 6.4 A2 1 4f2- 1.410000 1.000000 7.4 A2 1 4f2- 0.470000 1.000000 8.4 A2 1 4f2- 0.150000 1.000000 9.4 A2 1 5g2- 1.200000 1.000000 10.4 A2 1 5g4- 1.200000 1.000000 11.4 A2 1 5g2- 0.400000 1.000000 12.4 A2 1 5g4- 0.400000 1.000000 13.4 A2 2 3d2- 1.057000 1.000000 14.4 A2 2 3d2- 0.247000 1.000000 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 152 NUMBER OF SYMMETRY AOS: 123 NUMBER OF CONTRACTIONS: 112 ( 46A1 + 26B1 + 26B2 + 14A2 ) NUMBER OF CORE ORBITALS: 4 ( 2A1 + 1B1 + 1B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 7 ( 4A1 + 1B1 + 1B2 + 1A2 ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 6.59735415 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 3 2 1 3 2 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF AOS IN SYMMETRY 4: 1 1 1 1 1 1 1 1 1 2 1 2 1 1 Eigenvalues of metric 1 0.692E-03 0.321E-02 0.675E-02 0.853E-02 0.118E-01 0.157E-01 0.320E-01 0.480E-01 2 0.987E-02 0.160E-01 0.679E-01 0.934E-01 0.165E+00 0.230E+00 0.268E+00 0.311E+00 3 0.987E-02 0.160E-01 0.679E-01 0.934E-01 0.165E+00 0.230E+00 0.268E+00 0.311E+00 4 0.897E-01 0.186E+00 0.272E+00 0.352E+00 0.519E+00 0.547E+00 0.643E+00 0.841E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 21.234 MB (compressed) written to integral file ( 44.5%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 5227804. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 5227804 RECORD LENGTH: 524288 Memory used in sort: 5.78 MW SORT1 READ 5899281. AND WROTE 3256778. INTEGRALS IN 10 RECORDS. CPU TIME: 1.00 SEC, REAL TIME: 3.72 SEC SORT2 READ 3256778. AND WROTE 5227804. INTEGRALS IN 81 RECORDS. CPU TIME: 1.30 SEC, REAL TIME: 4.48 SEC FILE SIZES: FILE 1: 23.3 MBYTE, FILE 4: 42.0 MBYTE, TOTAL: 65.3 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 17.20 600 700 500 702 960 900 950 970 1002 1100 BASINP GEOM VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S 1400 1410 1420 1200 1210 1080 1600 129 1650 1300 T V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS 1700 OPER 2 8 0.44 700 1000 2100 701 1001 2101 702 1002 GEOM BASIS RHF GEOM BASIS RHF GEOM BASIS PROGRAMS * TOTAL INT RHF-SCF INT RCCSD(T) RHF-SCF INT CPU TIMES * 30.81 13.43 0.00 0.07 11.77 0.40 5.00 REAL TIME * 82.88 SEC DISK USED * 66.06 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Atomic density guess not implemented for ECPs Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -117.92255087 306.246543 0.000000 0.000000 2.229473 0 2 0.000D+00 0.198D+00 -133.73957403 249.371522 0.000000 0.000000 0.498951 0 3 0.798D+00 0.364D-01 -135.22426699 228.242373 0.000000 0.000000 -0.346380 1 4 0.109D+00 0.131D-01 -135.23203710 212.448234 0.000000 0.000000 -1.202899 2 5 0.398D-01 0.192D-01 -135.33994436 222.617504 0.000000 0.000000 -0.781854 3 6 0.147D-01 0.388D-02 -135.34717558 220.504561 0.000000 0.000000 -0.939144 4 7 0.598D-02 0.420D-03 -135.34734162 220.634288 0.000000 0.000000 -0.960408 5 8 0.747D-03 0.662D-04 -135.34734960 220.613432 0.000000 0.000000 -0.966901 6 9 0.178D-03 0.224D-04 -135.34735015 220.625943 0.000000 0.000000 -0.967414 7 10 0.491D-04 0.978D-05 -135.34735023 220.622749 0.000000 0.000000 -0.967424 7 11 0.126D-04 0.262D-05 -135.34735025 220.623214 0.000000 0.000000 -0.967721 6 12 0.665D-05 0.191D-05 -135.34735025 220.623065 0.000000 0.000000 -0.967796 0 Final occupancy: 5 2 2 1 !RHF STATE 1.1 ENERGY -135.34735025 Nuclear energy 6.59735415 One-electron energy -252.25623699 Two-electron energy 110.31153258 Virial quotient -2.91542240 !RHF STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 -0.96779600 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 2pz 1 2pz 1 2pz 1 2pz 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 4f0 1 4f2+ 1 4f0 1 4f2+ 1 4f0 1 4f2+ 1 5g0 1 5g4+ 1 5g2+ 1 5g0 1 5g4+ 1 5g2+ 2 1s 2 1s 2 1s 2 1s 2 2pz 2 2pz 2 2pz 2 3d0 2 3d2+ 2 3d0 2 3d2+ 1.1 2 -4.7225 -22.3024 0.391316 -0.963018 0.920517 0.425610 0.019525 0.001235 0.000344 -0.000966 -0.000269 -0.003840 -0.003217 0.005754 -0.000148 0.000341 0.000000 0.003468 0.000000 -0.000089 0.000000 0.001044 0.000000 0.001087 0.000000 -0.000365 0.000000 0.000054 0.000000 0.000520 0.000000 -0.000110 0.000000 0.000000 0.000016 0.000000 0.000000 0.004513 -0.001569 -0.010843 -0.000261 -0.000578 -0.000688 0.002552 0.000338 0.000000 0.000492 0.000000 2.1 2 -2.7653 -17.9402 0.003478 -0.008923 0.015162 -0.007672 0.014939 0.010206 0.000150 0.243843 0.347414 0.590978 0.239506 0.015860 -0.000157 -0.000485 0.000000 -0.005366 0.000000 -0.000745 0.000000 0.005502 0.000000 0.001265 0.000000 0.000481 0.000000 0.002898 0.000000 0.000458 0.000000 0.000325 0.000000 0.000000 0.001493 0.000000 0.000000 0.037798 -0.018582 -0.035442 -0.002299 -0.002515 0.005009 0.007387 0.000797 0.000000 -0.003118 0.000000 3.1 2 -0.5594 -10.4851 -0.035879 0.092219 -0.126603 -0.039964 0.052500 0.011125 -0.004487 -0.024412 -0.041152 -0.066889 -0.011527 0.041487 -0.004530 0.040613 0.000000 0.308508 0.000000 0.368857 0.000000 0.173484 0.000000 0.013757 0.000000 0.005050 0.000000 0.003494 0.000000 0.001904 0.000000 0.004046 0.000000 0.000000 0.003792 0.000000 0.000000 0.607763 -0.060063 -0.106038 0.009004 -0.009794 -0.040383 -0.020223 0.003950 0.000000 0.012298 0.000000 4.1 2 -0.4707 -11.7090 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.053097 0.000000 0.407195 0.000000 0.480470 0.000000 0.247910 0.000000 0.017653 0.000000 -0.002395 0.000000 -0.007185 0.000000 -0.004950 0.000000 0.000000 0.001318 0.000000 0.000000 0.002776 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000959 0.000000 -0.000001 5.1 2 -0.3515 -8.5432 0.107305 -0.277407 0.386726 0.165331 -0.410691 -0.225150 0.010204 0.023725 0.038692 0.069314 0.004059 -0.015195 0.004441 0.027189 0.000000 0.209517 0.000000 0.249703 0.000000 0.150956 0.000000 0.022279 0.000000 -0.006367 0.000000 -0.009792 0.000000 -0.005473 0.000000 -0.000019 0.000000 0.000000 0.002929 0.000000 0.000000 -0.379275 -0.011521 -0.102754 -0.039731 -0.000083 0.019945 0.032994 -0.001905 0.000000 -0.004060 0.000000 1 2px 1 2px 1 2px 1 2px 1 2px 1 2px 1 3d1+ 1 3d1+ 1 3d1+ 1 3d1+ 1 3d1+ 1 4f1+ 1 4f3+ 1 4f1+ 1 4f3+ 1 4f1+ 1 4f3+ 1 5g1+ 1 5g3+ 1 5g1+ 1 5g3+ 2 2px 2 2px 2 2px 2 3d1+ 2 3d1+ 1.2 2 -2.7519 -17.8931 0.243484 0.345620 0.592912 0.236917 0.008838 -0.000857 -0.000279 -0.001999 -0.003639 0.001698 0.000709 0.001940 0.000000 0.001657 0.000000 0.000689 0.000000 -0.000129 0.000000 0.000576 0.000000 0.000519 -0.000588 -0.002357 -0.000181 0.001490 2.2 2 -0.4863 -11.7348 0.002671 0.003376 0.011763 -0.008570 -0.008689 0.002354 0.052818 0.404387 0.479939 0.246787 0.017667 -0.002560 0.000000 -0.006766 0.000000 -0.003150 0.000000 0.002164 0.000000 0.004447 0.000000 0.005771 0.010089 -0.000493 -0.003228 0.000407 1 2py 1 2py 1 2py 1 2py 1 2py 1 2py 1 3d1- 1 3d1- 1 3d1- 1 3d1- 1 3d1- 1 4f1- 1 4f3- 1 4f1- 1 4f3- 1 4f1- 1 4f3- 1 5g1- 1 5g3- 1 5g1- 1 5g3- 2 2py 2 2py 2 2py 2 3d1- 2 3d1- 1.3 2 -2.7519 -17.8931 0.243484 0.345620 0.592912 0.236917 0.008838 -0.000857 -0.000279 -0.001999 -0.003639 0.001698 0.000709 0.001940 0.000000 0.001657 0.000000 0.000689 0.000000 -0.000129 0.000000 0.000576 0.000000 0.000519 -0.000588 -0.002357 -0.000181 0.001490 2.3 2 -0.4863 -11.7348 0.002671 0.003376 0.011763 -0.008570 -0.008689 0.002354 0.052818 0.404387 0.479939 0.246787 0.017667 -0.002560 0.000000 -0.006766 0.000000 -0.003150 0.000000 0.002164 0.000000 0.004447 0.000000 0.005771 0.010089 -0.000493 -0.003228 0.000407 1 3d2- 1 3d2- 1 3d2- 1 3d2- 1 3d2- 1 4f2- 1 4f2- 1 4f2- 1 5g2- 1 5g4- 1 5g2- 1 5g4- 2 3d2- 2 3d2- 1.4 2 -0.4707 -11.7090 0.053097 0.407195 0.480470 0.247910 0.017653 -0.002395 -0.007185 -0.004950 0.001318 0.000000 0.002776 0.000000 0.000959 -0.000001 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 17.20 600 700 500 702 960 900 950 970 1002 1100 BASINP GEOM VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S 1400 1410 1420 1200 1210 1080 1600 129 1650 1300 T V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS 1700 OPER 2 9 0.52 700 1000 2100 701 1001 2101 702 1002 2102 GEOM BASIS RHF GEOM BASIS RHF GEOM BASIS RHF PROGRAMS * TOTAL HF-SCF INT RHF-SCF INT RCCSD(T) RHF-SCF INT CPU TIMES * 33.37 2.55 13.43 0.00 0.07 11.77 0.40 5.00 REAL TIME * 89.96 SEC DISK USED * 66.06 MB ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 4 ( 2 1 1 0 ) Number of closed-shell orbitals: 6 ( 3 1 1 1 ) Number of external orbitals: 102 ( 41 24 24 13 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 6 Number of N-2 electron functions: 21 Number of singly external CSFs: 184 Number of doubly external CSFs: 47926 Total number of CSFs: 48111 Length of J-op integral file: 0.00 MB Length of K-op integral file: 0.26 MB Length of 3-ext integral record: 0.00 MB Integral transformation finished. Total CPU: 1.43 sec, npass= 1 Memory used: 0.44 MW Reference energy: -135.34735025 MP2 correlation energy: -0.43995560 MP2 total energy: -135.78730585 ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.11094538 -0.39435404 -135.74170429 0.04560156 -0.01335886 0.44D-02 0.30D-02 0 0 3.22 2 1.12197223 -0.40397532 -135.75132557 -0.00962128 -0.00103812 0.36D-03 0.37D-03 0 0 4.85 3 1.12700120 -0.40437512 -135.75172538 -0.00039981 -0.00033322 0.38D-03 0.51D-04 1 1 6.43 4 1.13451162 -0.40594328 -135.75329353 -0.00156815 -0.00008961 0.68D-04 0.24D-04 2 2 8.05 5 1.13963386 -0.40635498 -135.75370523 -0.00041170 -0.00002005 0.26D-04 0.25D-05 3 3 9.63 6 1.14280123 -0.40650639 -135.75385665 -0.00015141 -0.00000290 0.31D-05 0.39D-06 4 4 11.34 7 1.14374270 -0.40657424 -135.75392449 -0.00006784 -0.00000054 0.38D-06 0.12D-06 5 5 13.04 8 1.14394506 -0.40656276 -135.75391301 0.00001148 -0.00000005 0.32D-07 0.14D-07 6 6 14.68 9 1.14396303 -0.40656269 -135.75391294 0.00000007 -0.00000001 0.59D-08 0.27D-08 6 2 16.34 10 1.14394796 -0.40656055 -135.75391080 0.00000214 0.00000000 0.52D-09 0.18D-09 6 1 18.01 11 1.14395138 -0.40656064 -135.75391090 -0.00000010 0.00000000 0.10D-09 0.28D-10 6 3 19.69 12 1.14395077 -0.40656054 -135.75391079 0.00000010 0.00000000 0.13D-10 0.41D-11 6 4 21.33 Norm of t1 vector: 0.02311468 S-energy: 0.00000222 T1 diagnostic: 0.03103404 Norm of t2 vector: 0.12083610 P-energy: -0.40656277 Memory could be reduced to 2.8 Mword without degradation in triples CPU time for triples: 18.33 sec RESULTS ======= !CCSD ENERGY -135.753910793761 !CCSD[T] ENERGY -135.775923725615 (Triples contribution -0.02201293) !CCSD-T ENERGY -135.774222526499 (Triples contribution -0.02031173) Reference energy -135.347350252578 Correlation energy -0.427097139363 !CCSD(T) ENERGY -135.774447391941 (Triples contribution -0.02053660) Program statistics: Available memory in ccsd: 7999864 Min. memory needed in ccsd: 182156 Max. memory used in ccsd: 219478 Max. memory used in cckext: 254979 (12 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 24.77 600 700 500 702 960 900 950 970 1002 1100 BASINP GEOM VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S 1400 1410 1420 1200 1210 1080 1600 129 1650 1300 T V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS 1700 1380 OPER JKOP 2 9 0.52 700 1000 2100 701 1001 2101 702 1002 2102 GEOM BASIS RHF GEOM BASIS RHF GEOM BASIS RHF PROGRAMS * TOTAL CCSD(T) HF-SCF INT RHF-SCF INT RCCSD(T) RHF-SCF INT CPU TIMES * 73.08 39.72 2.55 13.43 0.00 0.07 11.77 0.40 5.00 REAL TIME * 177.90 SEC DISK USED * 66.06 MB ********************************************************************************************************************************** SETTING E3 = -135.77444739 AU SETTING DE = -3.10506641 EV CCSD(T) HF-SCF RHF-SCF RCCSD(T) RHF-SCF -135.77444739 -135.34735025 -0.49982118 -135.16051717 -134.78409104 ********************************************************************************************************************************** Variable memory released