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 ***,h2s Diabatization and NACME calculation memory,3,m gprint,orbitals,civector geometry{x;noorient !noorient should always be used for diabatization s; h1,s,r1; h2,s,r2,h1,theta} basis=avdz !This basis is too small for real application r1=2.5 !Reference geometry theta=[92] r=[2.55,2.60] !Displaced geometries dr=[0,0.01,-0.01] !Samll displacements for finite difference NACME calculation reforb1=2140.2 !Orbital dumprecord at reference geometry refci=6000.2 !MRCI record at reference geometry savci=6100.2 !MRCI record at displaced geometries text,compute wavefunction at reference geometry (C2v) r2=r1 hf;occ,9,2;wf,18,2,4;orbital,2100.2 multi;occ,9,2;closed,4,1; wf,18,2;state,2; !1B1 and 1A2 states natorb,reforb1 !Save reference orbitals on reforb1 noextra !Dont use extra symmetries ci;occ,9,2;closed,4,1; !MRCI at reference geometry wf,18,2,0;state,2; !1B1 and 1A2 states orbital,reforb1 !Use orbitals from previous CASSCF save,refci; !Save MRCI wavefunction Text,Displaced geometries do i=1,#r !Loop over different r values data,truncate,savci+1 !truncate dumpfile after reference reforb=reforb1 do j=1,3 !Loop over small displacements for NACME r2=r(i)+dr(j) !Set current r2 multi;occ,9,2;closed,4,1; wf,18,2,0;state,2; !Wavefunction definition start,reforb !Starting orbitals orbital,3140.2+j; !Dumprecord for orbitals diab,reforb !Generate diabatic orbitals relative to reference geometry noextra !Dont use extra symmetries reforb=3141.2 !Use orbitals for j=1 as reference for j=2,3 ci;occ,9,2;closed,4,1; wf,18,2,0;state,2; orbital,diabatic !Use diabatic orbitals save,savci+j; !Save MRCI for displaced geometries eadia=energy !Save adiabatic energies for use in ddr if(j.eq.1) then e1(i)=energy(1) !Save adiabatic energies for table printing e2(i)=energy(2) end if ci;trans,savci+j,savci+j; !Compute transition densities at R2+DR(j) dm,7000.2+j; !Save transition densities on this record ci;trans,savci+j,refci; !Compute transition densities between R2+DR(j) and R1 dm,7100.2+j; !Save transition densities on this record ci;trans,savci+j,savci+1; !Compute transition densities between R and R2+DR(j) dm,7200.2+j; !Save transition densities on this record ddr density,7000.2+j,7100.2+j !Densities for and orbital,3140.2+j,2140.2 !Orbitals for and energy,eadia(1),eadia(2) !Adiabatic energies mixing,1.2,2.2 !Compute mixing angle and diabatic energies if(j.eq.1) then !Store diabatic energies for R2 (DR(1)=0) mixci(i)=mixangci(1) !Mixing angle obtained from ci vectors only h11ci(i)=hdiaci(1) !Diabatic energies obtained from ci vectors only h21ci(i)=hdiaci(2) !HDIA contains the lower triangle of the diabatic hamiltonian h22ci(i)=hdiaci(3) mixtot(i)=mixang(1) !Mixing angle from total overlap (including first-order correction) h11(i)=hdia(1) !Diabatic energies obtained from total overlap h21(i)=hdia(2) h22(i)=hdia(3) end if mix(j)=mixang(1) !Store mixing angles for R2+DR(j) enddo !End loop over j dchi(i)=(mix(3)-mix(2))/(dr(2)-dr(3))*pi/180 !Finite difference derivative of mixing angle ddr density,7201.2,7202.2,7203.2 !Compute NACME using 3-point formula orbital,3141.2,3142.2,3143.2 states,2.2,1.2 nacmeci(i)=nacme table,r,mixci,mixtot,dchi,nacmeci Title,Mixing angles and non-adiabatic coupling matrix elements for H2S format,'(f10.2,4f14.4)' sort,1 table,r,e1,e2,h11ci,h22ci,h21ci Title,Diabatic energies for H2S, obtained from CI-vectors format,'(f10.2,6f14.8)' sort,1 table,r,e1,e2,h11,h22,h21 title,Diabatic energies for H2S, obtained from CI-vectors and orbital correction format,'(f10.2,6f14.8)' sort,1 enddo 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 * H2S DIABATIZATION AND NACME CALCULATION Linux-2.4.19-4GB/tcpc6(i686) 32 bit version DATE: 22-Feb-03 TIME: 00:54:56 ********************************************************************************************************************************** Patch level: 0 Modules: almlof bench cfit develop direct dmscf doc docdev lccsd local lx mpp ********************************************************************************************************************************** SETTING BASIS = AVDZ SETTING R1 = 2.50000000 SETTING THETA = 92.00000000 SETTING R(1:2) = 2.55000000 2.60000000 SETTING DR(1:3) = 0.00000000 0.01000000 -0.01000000 SETTING REFORB1 = 2140.20000000 SETTING REFCI = 6000.20000000 SETTING SAVCI = 6100.20000000 *** compute wavefunction at reference geometry (C2v) SETTING R2 = 2.50000000 Variable memory set to 3000000 words, buffer space 230000 words Using spherical harmonics Library entry S S aug-cc-pVDZ selected for orbital group 1 Library entry S P aug-cc-pVDZ selected for orbital group 1 Library entry S D aug-cc-pVDZ selected for orbital group 1 Library entry H S aug-cc-pVDZ selected for orbital group 2 Library entry H P aug-cc-pVDZ 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 700 Point group Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 S 16.00 0.000000000 0.000000000 0.000000000 2 H1 1.00 0.000000000 0.000000000 2.500000000 3 H2 1.00 0.000000000 2.498477068 -0.087248742 Bond lengths in Bohr (Angstrom) 1--2 2.500000000 1--3 2.500000000 (1.322943122) (1.322943122) Bond angles 2--1--3 92.00000000 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 74 NUMBER OF SYMMETRY AOS: 72 NUMBER OF CONTRACTIONS: 45 ( 33A' + 12A" ) NUMBER OF CORE ORBITALS: 5 ( 4A' + 1A" ) NUMBER OF VALENCE ORBITALS: 6 ( 5A' + 1A" ) NUCLEAR REPULSION ENERGY 13.07803272 Eigenvalues of metric 1 0.876E-03 0.105E-02 0.921E-02 0.160E-01 0.433E-01 0.460E-01 0.619E-01 0.708E-01 2 0.460E-01 0.121E+00 0.139E+00 0.506E+00 0.554E+00 0.566E+00 0.713E+00 0.715E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1.573 MB (compressed) written to integral file ( 54.9%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291996. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291996 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 392947. AND WROTE 220184. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.23 SEC SORT2 READ 220184. AND WROTE 291996. INTEGRALS IN 6 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.26 SEC FILE SIZES: FILE 1: 3.3 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 7.5 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.84 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.92 0.75 REAL TIME * 1.96 SEC DISK USED * 7.85 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 7- SPACE SYMMETRY=2 SPIN SYMMETRY=Quintet 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: 8 2 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -397.94555371 309.856669 0.000000 -2.870468 -2.771978 0 2 0.000D+00 0.185D-01 -398.07765706 327.843199 0.000000 0.061861 0.059738 1 3 0.671D+00 0.132D-01 -398.20043734 324.491902 0.000000 -1.157640 -1.117920 2 4 0.775D-01 0.613D-02 -398.21560978 324.468040 0.000000 -0.628447 -0.606884 1 5 0.384D-01 0.172D-02 -398.21778154 324.357871 0.000000 -0.712453 -0.688007 2 6 0.109D-01 0.702D-03 -398.21847801 324.454405 0.000000 -0.668379 -0.645446 3 7 0.814D-02 0.227D-03 -398.21859283 324.468087 0.000000 -0.657455 -0.634897 4 8 0.190D-02 0.792D-04 -398.21861069 324.482805 0.000000 -0.653556 -0.631132 5 9 0.755D-03 0.274D-04 -398.21861322 324.487474 0.000000 -0.653242 -0.630829 6 10 0.387D-03 0.100D-04 -398.21861362 324.491991 0.000000 -0.653142 -0.630732 7 11 0.101D-03 0.541D-05 -398.21861373 324.494592 0.000000 -0.653131 -0.630721 7 12 0.553D-04 0.220D-05 -398.21861375 324.496081 0.000000 -0.653149 -0.630739 8 13 0.338D-04 0.462D-06 -398.21861375 324.496345 0.000000 -0.653146 -0.630736 8 14 0.772D-05 0.121D-06 -398.21861375 324.496358 0.000000 -0.653150 -0.630739 0 Final alpha occupancy: 9 2 Final beta occupancy: 6 1 !RHF STATE 1.2 ENERGY -398.21861375 Nuclear energy 13.07803272 One-electron energy -573.54482523 Two-electron energy 162.24817877 Virial quotient -0.99857123 !RHF STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.65314978 -0.63073940 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 1 3d0 1 3d2+ 1 3d1- 2 1s 2 1s 2 1s 2 2py 2 2pz 2 2py 2 2pz 3 1s 3 1s 3 1s 3 2py 3 2pz 3 2py 3 2pz 1.1 2 -92.1642 -220.8458 1.000060 0.000431 0.001017 -0.002815 -0.000573 -0.000008 -0.000008 0.000132 0.000128 -0.000751 -0.000725 -0.000078 -0.000076 0.000017 -0.000030 0.000000 -0.000102 0.000175 0.000015 0.000017 0.001201 0.000073 0.000007 0.000064 -0.000006 -0.000483 0.000017 0.001201 0.000073 0.000064 0.000004 -0.000483 0.000011 2.1 2 -9.1586 -40.4061 0.001055 1.007561 0.017132 -0.048870 -0.007269 -0.002655 -0.002564 0.001719 0.001660 -0.011723 -0.011321 -0.001234 -0.001191 0.000229 -0.000400 0.000048 -0.001594 0.002749 0.000183 0.001219 0.019401 0.000838 0.000095 0.000536 -0.000131 -0.007803 0.001219 0.019401 0.000838 0.000539 0.000076 -0.007803 0.000141 3.1 2 -6.8391 -37.3232 0.000044 0.004014 -0.000283 -0.000997 -0.001391 0.719386 0.694703 0.000146 0.000141 -0.001667 -0.001610 -0.000025 -0.000025 -0.000004 0.000016 -0.000114 -0.000171 0.000298 -0.000020 0.001105 0.000694 0.000194 0.000039 -0.000357 0.000082 -0.000162 0.001105 0.000694 0.000194 -0.000355 0.000051 -0.000159 0.000087 4.1 2 -6.8369 -37.3322 0.000000 0.000000 0.000000 0.000000 0.000000 -0.694418 0.719091 0.002998 -0.003104 -0.002562 0.002654 -0.000182 0.000189 -0.000415 -0.000240 -0.000017 0.000641 0.000370 0.000026 0.001649 -0.003071 -0.000171 -0.000033 -0.000755 0.000034 0.001069 -0.001649 0.003071 0.000171 0.000756 0.000007 -0.001069 0.000003 5.1 2 -1.0812 -11.6544 0.004063 0.024387 0.938652 -0.115186 0.008825 -0.004777 -0.004613 0.169652 0.163831 -0.043491 -0.041999 0.002355 0.002274 0.005639 -0.009659 -0.001538 -0.000168 0.000843 -0.007895 0.310855 -0.175347 0.002685 0.002256 -0.027576 0.003352 0.014372 0.310855 -0.175347 0.002685 -0.027480 0.003217 0.014481 0.002849 6.1 2 -0.6871 -9.6563 0.000000 0.000000 0.000000 0.000000 0.000000 0.003974 -0.004115 -0.565082 0.585160 0.121216 -0.125523 0.019301 -0.019987 0.057119 0.032977 0.002303 -0.002766 -0.001597 -0.000112 0.482545 -0.154146 0.045368 -0.004099 -0.024656 0.007208 -0.001681 -0.482545 0.154146 -0.045368 0.024784 0.003236 0.001428 -0.007262 7.1 + -0.7701 -10.2732 -0.000252 -0.008869 -0.461804 -0.098589 -0.017038 0.000826 0.000798 0.636330 0.614497 -0.124841 -0.120558 0.000548 0.000529 0.010766 -0.017957 -0.009880 -0.001944 0.002289 0.015448 0.335097 -0.094930 0.003915 0.007909 -0.012717 -0.011847 -0.003548 0.335097 -0.094930 0.003915 -0.012434 0.008348 -0.003959 -0.011716 8.1 + -0.2689 -7.3896 0.000000 0.000000 0.000000 0.000000 0.000000 0.011494 -0.011902 0.451904 -0.467960 0.253094 -0.262086 0.209541 -0.216987 0.216493 0.124993 0.008730 0.102659 0.059270 0.004140 0.486019 0.475323 0.385039 0.011031 0.012689 0.001668 -0.059485 -0.486019 -0.475323 -0.385039 -0.013067 -0.010581 0.059391 -0.003743 9.1 + -0.1750 -5.5231 -0.004507 -0.046807 -0.487415 -0.312546 -0.330476 -0.008727 -0.008428 -0.309250 -0.298639 -0.146192 -0.141176 -0.125598 -0.121289 0.048994 -0.084933 0.001046 0.039735 -0.069665 0.012047 0.297883 0.349318 0.417531 -0.002601 0.016200 0.019152 0.042313 0.297883 0.349318 0.417531 0.016100 -0.003164 0.042955 0.017664 1 2px 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 1 3d2- 1 3d1+ 2 2px 2 2px 3 2px 3 2px 1.2 2 -6.8385 -37.3150 1.000067 -0.000254 -0.000815 0.000222 -0.000079 -0.000076 0.000015 0.000015 0.000038 0.000050 0.000038 0.000050 2.2 + -0.6230 -10.3411 0.014785 1.132718 -0.129310 -0.008140 -0.010467 -0.010108 0.007325 0.007074 0.012533 -0.020962 0.012533 -0.020962 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.84 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 3 0.20 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL HF-SCF INT CPU TIMES * 1.44 0.51 0.75 REAL TIME * 3.13 SEC DISK USED * 7.85 MB ********************************************************************************************************************************** 1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988) Number of closed-shell orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) State symmetry 1 Number of electrons: 8 Spin symmetry=Singlet Space symmetry=2 Number of states: 2 Number of CSFs: 40 ( 100 determinants, 225 intermediate states) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.2) Wavefunction dump at record 2140.2 Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length) Weight factors for state symmetry 1: 0.50000 0.50000 Number of orbital rotations 257 ( 21 Core/Active 106 Core/Virtual 0 Active/Active 130 Active/Virtual) Total number of variables = 457 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 35 10 0 -398.45096267 -398.47878487 -0.02782220 0.18167076 0.00001450 0.00033648 0.40D+00 0.58 2 25 9 0 -398.47986179 -398.48004187 -0.00018008 0.01673252 0.00000004 0.00000038 0.20D-01 1.19 3 19 4 0 -398.48004261 -398.48004262 -0.00000001 0.00009456 0.00000015 0.00000213 0.23D-03 1.47 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.15D-06 First order spin density matrix for state 1.2 saved on record 2140.2 (density set 1) First order charge density matrix for state 1.2 saved on record 2140.2 (density set 2) First order spin density matrix for state 2.2 saved on record 2140.2 (density set 3) First order charge density matrix for state 2.2 saved on record 2140.2 (density set 4) Results for state 1.2 --------------------- !MC STATE 1.2 ENERGY -398.48993389 Nuclear energy 13.07803272 Kinetic energy 398.44346973 One electron energy -573.69742782 Two electron energy 162.12946121 Virial ratio 2.00011661 !MC STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.81793208 -0.78986780 a.u. 0.000000 -2.078840 -2.007512 Debye Results for state 2.2 --------------------- !MC STATE 2.2 ENERGY -398.47015135 Nuclear energy 13.07803272 Kinetic energy 398.88096513 One electron energy -575.78857064 Two electron energy 164.24038657 Virial ratio 1.99897008 !MC STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.09143102 0.08829390 a.u. 0.000000 0.232379 0.224406 Debye State-averaged charge density matrix saved on record 2140.2 (density set 5) !MC EXPECT. VALUE <1.2|DMY|1.2> -0.81793208 A.U. -2.07883982 DEBYE !MC MATR. ELEMENT <2.2|DMY|1.2> 0.52503699 A.U. 1.33442351 DEBYE !MC EXPECT. VALUE <2.2|DMY|2.2> 0.09143102 A.U. 0.23237925 DEBYE !MC EXPECT. VALUE <1.2|DMZ|1.2> -0.78986780 A.U. -2.00751221 DEBYE !MC MATR. ELEMENT <2.2|DMZ|1.2> -0.54369173 A.U. -1.38183602 DEBYE !MC EXPECT. VALUE <2.2|DMZ|2.2> 0.08829390 A.U. 0.22440600 DEBYE NATURAL ORBITALS ---------------- Orb Occ Energy Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 1 3d0 1 3d2+ 1 3d1- 2 1s 2 1s 2 1s 2 2py 2 2pz 2 2py 2 2pz 3 1s 3 1s 3 1s 3 2py 3 2pz 3 2py 3 2pz 1.1 2.00000 -92.096435 1.000059 0.000432 0.001276 -0.002779 -0.000525 0.000054 0.000052 0.000063 0.000061 -0.000683 -0.000660 -0.000076 -0.000074 0.000014 -0.000024 -0.000010 -0.000096 0.000165 0.000022 0.000099 0.001115 0.000072 0.000009 0.000047 -0.000012 -0.000468 0.000099 0.001115 0.000072 0.000047 0.000007 -0.000468 0.000005 2.1 2.00000 -9.095270 0.001072 1.007694 0.009585 -0.050586 -0.008597 0.005606 0.005414 0.005247 0.005067 -0.013635 -0.013168 -0.001240 -0.001198 0.000307 -0.000528 -0.000062 -0.001697 0.002908 0.000435 0.000583 0.021250 0.000946 0.000145 0.000831 -0.000164 -0.008259 0.000583 0.021250 0.000946 0.000835 0.000116 -0.008260 0.000124 3.1 2.00000 -6.774772 0.000000 0.000000 0.000000 0.000000 0.000000 -0.694642 0.719323 0.000096 -0.000099 0.001046 -0.001084 -0.000041 0.000042 0.000641 0.000370 0.000026 -0.000792 -0.000457 -0.000032 0.001228 0.000943 -0.000239 -0.000054 -0.000275 -0.000028 -0.000342 -0.001228 -0.000943 0.000239 0.000276 0.000044 0.000343 0.000017 4.1 2.00000 -6.773825 0.000130 -0.005813 0.013246 -0.005899 -0.000651 0.719201 0.694524 -0.003096 -0.002990 -0.000681 -0.000657 -0.000145 -0.000140 0.000095 -0.000200 0.000511 -0.000272 0.000516 -0.000630 0.001976 0.000181 0.000008 -0.000046 -0.000504 0.000293 -0.000306 0.001976 0.000181 0.000008 -0.000505 -0.000029 -0.000296 0.000303 5.1 1.99891 -1.055403 0.002133 0.021803 0.983391 -0.067014 0.014758 -0.011930 -0.011520 -0.012538 -0.012107 -0.017696 -0.017089 0.000377 0.000364 0.003599 -0.006142 -0.001311 -0.000783 0.001897 -0.007751 0.231245 -0.141153 -0.001056 0.000065 -0.024077 0.005150 0.010454 0.231245 -0.141153 -0.001056 -0.024060 0.000905 0.010628 0.004782 6.1 1.99562 -0.668713 0.000000 0.000000 0.000000 0.000000 0.000000 0.007383 -0.007646 -0.535085 0.554097 0.094057 -0.097399 0.013051 -0.013515 0.069858 0.040333 0.002817 0.007952 0.004591 0.000321 0.497268 -0.180890 0.032006 -0.006488 -0.023406 0.003979 0.001472 -0.497268 0.180890 -0.032006 0.023618 0.005667 -0.001610 -0.003926 7.1 1.99499 -0.603965 0.000189 -0.010463 -0.204656 -0.103196 -0.022775 -0.003123 -0.003016 0.606899 0.586076 -0.079203 -0.076486 0.007026 0.006785 0.019020 -0.033843 0.012884 0.006361 -0.012211 0.017085 0.400772 -0.142146 0.005284 0.008240 -0.020467 -0.004972 -0.000979 0.400772 -0.142146 0.005284 -0.020167 0.008949 -0.001152 -0.004935 8.1 0.50836 0.038899 0.000000 0.000000 0.000000 0.000000 0.000000 0.004492 -0.004652 0.387595 -0.401367 0.307552 -0.318480 0.515805 -0.534132 0.148142 0.085530 0.005974 0.046624 0.026919 0.001880 0.429244 0.649850 1.057743 0.012880 0.008962 0.036880 -0.035892 -0.429244 -0.649850 -1.057743 -0.009406 -0.012559 0.034583 -0.038110 9.1 0.50211 0.001621 -0.001173 -0.017938 -0.340121 -0.289920 -0.545123 -0.004633 -0.004474 -0.212468 -0.205178 -0.098190 -0.094821 -0.116069 -0.112086 -0.000088 0.000612 -0.006578 0.004936 -0.007791 -0.010843 0.122300 0.274394 0.660019 -0.003357 0.015584 0.005591 0.025647 0.122300 0.274394 0.660020 0.015457 -0.003899 0.025826 0.004693 1 2px 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 1 3d2- 1 3d1+ 2 2px 2 2px 3 2px 3 2px 1.2 2.00000 -6.775722 1.000151 0.001555 -0.001928 0.000205 0.000415 0.000401 -0.000393 -0.000380 -0.000028 0.000349 -0.000028 0.000349 2.2 1.00000 -0.302547 0.005314 1.053321 -0.044441 0.004259 0.016424 0.015861 0.026868 0.025946 0.013331 -0.021760 0.013331 -0.021760 Natural orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2) CI vector --------- 222+0 - 0.0000000 -0.7059364 222-0 + 0.0000000 0.7059364 2220+ - -0.7033473 0.0000000 2220- + 0.7033473 0.0000000 TOTAL ENERGIES -398.48993389 -398.47015135 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 2 4 0.28 700 1000 2100 2140 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL MULTI HF-SCF INT CPU TIMES * 3.22 1.78 0.51 0.75 REAL TIME * 7.42 SEC DISK USED * 8.68 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 2 Roots: 1 2 Number of reference states: 2 Roots: 1 2 Reference symmetry: 2 Singlet Maximum shell inside CICON 6 Maximum number of shells reduced from 6 to 5 Maximum number of spin couplings: 14 Reference space: 30 conf 40 CSFs N elec internal: 90 conf 105 CSFs N-1 el internal: 126 conf 210 CSFs N-2 el internal: 96 conf 269 CSFs Number of electrons in valence space: 8 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -398.48993389 2 -398.47015135 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.27D-03 Number of N-2 electron functions: 70 Number of N-1 electron functions: 210 Number of internal configurations: 40 Number of singly external configurations: 3430 Number of doubly external configurations: 21870 Total number of contracted configurations: 25340 Total number of uncontracted configurations: 84674 Diagonal Coupling coefficients finished. Storage: 19993 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 1 passes. Storage: 20228 words, CPU-time: 0.00 seconds. ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.00000000 0.00000000 -398.48993389 0.00000000 -0.14509858 0.35D-01 0.35D-01 0.16 1 2 2 1.00000000 0.00000000 -398.47015135 0.00000000 -0.15749036 0.37D-01 0.40D-01 0.16 2 1 1 1.07240206 -0.14758156 -398.63751544 -0.14758156 -0.00440344 0.15D-02 0.96D-03 2.48 2 2 2 1.07675804 -0.15735242 -398.62750377 -0.15735242 -0.00512163 0.13D-02 0.12D-02 2.48 3 1 1 1.07591064 -0.15251774 -398.64245163 -0.00493618 -0.00033297 0.93D-04 0.90D-04 4.76 3 2 2 1.08131596 -0.16315710 -398.63330846 -0.00580469 -0.00037936 0.85D-04 0.10D-03 4.76 4 1 1 1.07812728 -0.15295428 -398.64288817 -0.00043654 -0.00004284 0.19D-04 0.10D-04 7.08 4 2 2 1.08346674 -0.16363954 -398.63379090 -0.00048244 -0.00003742 0.93D-05 0.10D-04 7.08 5 1 1 1.07871834 -0.15301676 -398.64295065 -0.00006248 -0.00000774 0.38D-05 0.16D-05 9.40 5 2 2 1.08378944 -0.16368881 -398.63384016 -0.00004926 -0.00000485 0.17D-05 0.13D-05 9.40 6 1 1 1.07881701 -0.15302724 -398.64296113 -0.00001048 -0.00000136 0.58D-06 0.30D-06 11.69 6 2 2 1.08378434 -0.16369528 -398.63384663 -0.00000647 -0.00000074 0.26D-06 0.20D-06 11.69 7 1 1 1.07889724 -0.15302892 -398.64296281 -0.00000168 -0.00000024 0.13D-06 0.51D-07 14.04 7 2 2 1.08381536 -0.16369622 -398.63384758 -0.00000095 -0.00000013 0.58D-07 0.32D-07 14.04 8 1 1 1.07893412 -0.15302923 -398.64296312 -0.00000031 -0.00000005 0.27D-07 0.11D-07 16.39 8 2 2 1.08382697 -0.16369639 -398.63384775 -0.00000017 -0.00000003 0.15D-07 0.62D-08 16.39 9 1 1 1.07894847 -0.15302930 -398.64296319 -0.00000007 -0.00000001 0.57D-08 0.25D-08 18.67 9 2 2 1.08382892 -0.16369643 -398.63384778 -0.00000004 -0.00000001 0.33D-08 0.15D-08 18.67 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 0.2% S 0.3% 3.4% P 0.9% 10.6% 39.7% Initialization: 0.7% Other: 44.3% Total CPU: 18.7 seconds ===================================== Wavefunction saved on 6000.2 Reference coefficients greater than 0.0500000 --------------------------------------------- 222+0- 0.0000000 0.9590292 2220+- 0.9579930 0.0000000 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 0.96266613 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.00011032 0.00000000 -0.00001564 Singles 0.03332021 -0.05059022 -0.05161005 Pairs 0.04563697 -0.10243908 -0.10140360 Total 1.07906750 -0.15302930 -0.15302930 --------------------------------------------------- Reference energy -398.48993389 Nuclear energy 13.07803272 Kinetic energy 398.69537918 One electron energy -573.87928765 Two electron energy 162.15829175 Virial quotient -0.99986853 Correlation energy -0.15302930 !MRCI STATE 1.2 ENERGY -398.64296319 Cluster corrected energies -398.65504462 (Davidson) -398.65504462 (externals) -398.65238472 (Pople) -398.65238472 (externals) !MRCI STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.70518085 -0.68098520 a.u. 0.000000 -1.792274 -1.730778 Debye RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 0.96042034 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.00026843 0.00000000 -0.00004053 Singles 0.03337860 -0.04960303 -0.05079505 Pairs 0.05047282 -0.11409340 -0.11286084 Total 1.08411986 -0.16369643 -0.16369643 --------------------------------------------------- Reference energy -398.47015135 Nuclear energy 13.07803272 Kinetic energy 398.80084534 One electron energy -575.34528071 Two electron energy 163.63340021 Virial quotient -0.99958125 Correlation energy -0.16369643 !MRCI STATE 2.2 ENERGY -398.63384778 Cluster corrected energies -398.64757028 (Davidson) -398.64757028 (externals) -398.64457453 (Pople) -398.64457453 (externals) !MRCI STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.03507872 0.03387511 a.u. 0.000000 0.089155 0.086096 Debye !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.45812077 A.U. 1.16435060 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.47439796 A.U. -1.20572037 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 2 5 0.73 700 1000 2100 2140 6000 GEOM BASIS RHF MCSCF MRCI PROGRAMS * TOTAL CI MULTI HF-SCF INT CPU TIMES * 22.11 18.89 1.78 0.51 0.75 REAL TIME * 47.92 SEC DISK USED * 9.44 MB ********************************************************************************************************************************** *** Displaced geometries DO I = 1.00000000 DO I = 1.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 2 5 0.73 700 1000 2100 2140 6000 GEOM BASIS RHF MCSCF MRCI PROGRAMS * TOTAL CI MULTI HF-SCF INT CPU TIMES * 22.11 18.89 1.78 0.51 0.75 REAL TIME * 47.92 SEC DISK USED * 9.44 MB ********************************************************************************************************************************** SETTING REFORB = 2140.20000000 DO J = 1.00000000 DO J = 1.00000000 SETTING R2 = 2.55000000 Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 S 16.00 0.000000000 0.000000000 0.000000000 2 H1 1.00 0.000000000 0.000000000 2.500000000 3 H2 1.00 0.000000000 2.548446609 -0.088993717 Bond lengths in Bohr (Angstrom) 1--2 2.500000000 1--3 2.550000000 (1.322943122) (1.349401985) Bond angles 2--1--3 92.00000000 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 74 NUMBER OF SYMMETRY AOS: 72 NUMBER OF CONTRACTIONS: 45 ( 33A' + 12A" ) NUMBER OF CORE ORBITALS: 5 ( 4A' + 1A" ) NUMBER OF VALENCE ORBITALS: 6 ( 5A' + 1A" ) NUCLEAR REPULSION ENERGY 12.94977714 Eigenvalues of metric 1 0.911E-03 0.110E-02 0.926E-02 0.164E-01 0.442E-01 0.468E-01 0.625E-01 0.740E-01 2 0.470E-01 0.124E+00 0.140E+00 0.505E+00 0.561E+00 0.565E+00 0.714E+00 0.725E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1.573 MB (compressed) written to integral file ( 54.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291996. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291996 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 392947. AND WROTE 220180. INTEGRALS IN 1 RECORDS. CPU TIME: 0.05 SEC, REAL TIME: 0.08 SEC SORT2 READ 220180. AND WROTE 291996. INTEGRALS IN 6 RECORDS. CPU TIME: 0.08 SEC, REAL TIME: 0.26 SEC FILE SIZES: FILE 1: 3.3 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 7.5 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.83 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 5 0.73 700 1000 2100 2140 6000 GEOM BASIS RHF MCSCF MRCI PROGRAMS * TOTAL INT CI MULTI HF-SCF INT CPU TIMES * 22.88 0.75 18.89 1.78 0.51 0.75 REAL TIME * 49.69 SEC DISK USED * 9.44 MB ********************************************************************************************************************************** 1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988) Number of closed-shell orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) State symmetry 1 Number of electrons: 8 Spin symmetry=Singlet Space symmetry=2 Number of states: 2 Number of CSFs: 40 ( 100 determinants, 225 intermediate states) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Diabatic orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 3141.2 Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length) Weight factors for state symmetry 1: 0.50000 0.50000 Number of orbital rotations 257 ( 21 Core/Active 106 Core/Virtual 0 Active/Active 130 Active/Virtual) Total number of variables = 457 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 19 10 0 -398.48236718 -398.48257231 -0.00020513 0.01800498 0.00000017 0.00000513 0.39D-01 0.49 2 20 4 0 -398.48257327 -398.48257329 -0.00000002 0.00012957 0.00000073 0.00000779 0.43D-03 0.81 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.73D-06 First order spin density matrix for state 1.2 saved on record 3141.2 (density set 1) First order charge density matrix for state 1.2 saved on record 3141.2 (density set 2) First order spin density matrix for state 2.2 saved on record 3141.2 (density set 3) First order charge density matrix for state 2.2 saved on record 3141.2 (density set 4) Results for state 1.2 --------------------- !MC STATE 1.2 ENERGY -398.49188602 Nuclear energy 12.94977714 Kinetic energy 398.43886282 One electron energy -573.56994823 Two electron energy 162.12828507 Virial ratio 2.00013308 !MC STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.88604721 -0.66329117 a.u. 0.000000 -2.251960 -1.685808 Debye Results for state 2.2 --------------------- !MC STATE 2.2 ENERGY -398.47326057 Nuclear energy 12.94977714 Kinetic energy 398.83961467 One electron energy -575.51828617 Two electron energy 164.09524846 Virial ratio 1.99908145 !MC STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.16483477 -0.04309652 a.u. 0.000000 0.418941 -0.109533 Debye State-averaged charge density matrix saved on record 3141.2 (density set 5) !MC EXPECT. VALUE <1.2|DMY|1.2> -0.88604721 A.U. -2.25195987 DEBYE !MC MATR. ELEMENT <2.2|DMY|1.2> 0.43380686 A.U. 1.10255484 DEBYE !MC EXPECT. VALUE <2.2|DMY|2.2> 0.16483477 A.U. 0.41894076 DEBYE !MC EXPECT. VALUE <1.2|DMZ|1.2> -0.66329117 A.U. -1.68580758 DEBYE !MC MATR. ELEMENT <2.2|DMZ|1.2> -0.64508113 A.U. -1.63952530 DEBYE !MC EXPECT. VALUE <2.2|DMZ|2.2> -0.04309652 A.U. -0.10953326 DEBYE Generating diabatic active orbitals Neighboring orbitals from record 2140.2 Type=NATURAL (state averaged) CENTER 3 DISPLACED BY 0.000000 -0.049970 0.001745 Transforming all active orbitals using Jacobi rotations Diagonal elements of S(R+DR|R) for symmetry 1: 1.0000 0.9999 0.9999 0.9993 0.9997 Diagonal elements of S(R+DR|R) for symmetry 2: 1.0000 DIABATIC ORBITALS ----------------- Orb Occ Energy Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 1 3d0 1 3d2+ 1 3d1- 2 1s 2 1s 2 1s 2 2py 2 2pz 2 2py 2 2pz 3 1s 3 1s 3 1s 3 2py 3 2pz 3 2py 3 2pz 1.1 2.00000 -92.094487 1.000058 0.000427 0.001263 -0.002717 -0.000507 0.000051 0.000053 0.000054 0.000062 -0.000639 -0.000683 -0.000072 -0.000075 0.000017 -0.000021 -0.000009 -0.000105 0.000159 0.000020 0.000097 0.001152 0.000071 0.000009 0.000048 -0.000010 -0.000482 0.000099 0.001017 0.000067 0.000040 0.000007 -0.000439 0.000003 2.1 2.00000 -9.092997 0.001058 1.007585 0.009189 -0.049447 -0.008278 0.005403 0.005424 0.005013 0.005140 -0.012872 -0.013504 -0.001166 -0.001199 0.000349 -0.000474 -0.000057 -0.001824 0.002815 0.000405 0.000583 0.021770 0.000903 0.000148 0.000845 -0.000129 -0.008468 0.000564 0.019617 0.000895 0.000775 0.000123 -0.007825 0.000102 3.1 2.00000 -6.772461 0.000017 -0.000625 0.001446 -0.000828 -0.000115 -0.623464 0.781815 -0.000207 -0.000235 0.000804 -0.001118 -0.000061 0.000025 0.000652 0.000343 0.000065 -0.000778 -0.000363 -0.000083 0.001571 0.000838 -0.000223 -0.000055 -0.000336 0.000001 -0.000350 -0.000949 -0.000729 0.000230 0.000193 0.000040 0.000254 0.000045 4.1 2.00000 -6.771538 0.000123 -0.005697 0.012906 -0.005548 -0.000570 0.781719 0.623338 -0.002780 -0.002960 -0.000591 -0.000591 -0.000122 -0.000140 0.000023 -0.000249 0.000497 -0.000245 0.000488 -0.000600 0.001783 0.000202 0.000015 -0.000037 -0.000470 0.000278 -0.000304 0.002057 -0.000022 -0.000028 -0.000493 -0.000033 -0.000235 0.000281 5.1 1.99884 -1.050543 0.002024 0.021343 0.982964 -0.059798 0.017248 -0.011145 -0.011529 -0.009759 -0.012049 -0.011570 -0.018293 0.000730 0.000623 0.003503 -0.006333 -0.001267 -0.002431 -0.000057 -0.007293 0.231136 -0.139221 -0.002524 -0.000003 -0.024080 0.004668 0.009421 0.221936 -0.142881 -0.001814 -0.023054 0.000874 0.013135 0.004400 6.1 1.99506 -0.662326 0.000151 0.000714 0.000519 -0.012997 -0.006615 0.007062 -0.007683 -0.535712 0.553765 0.081362 -0.094811 0.010610 -0.012880 0.068890 0.039173 0.002485 0.009955 0.006872 -0.000129 0.496680 -0.183394 0.033589 -0.006522 -0.023458 0.004135 0.003005 -0.487320 0.187807 -0.026482 0.023027 0.005469 -0.005589 -0.003473 7.1 1.99446 -0.599494 0.000094 -0.010918 -0.204889 -0.093027 -0.017779 -0.002774 -0.003269 0.606692 0.585285 -0.067896 -0.079129 0.009160 0.006726 0.019828 -0.032953 0.012613 0.004636 -0.014101 0.017014 0.401788 -0.138009 0.003242 0.008227 -0.020478 -0.005186 -0.002977 0.393645 -0.149576 0.000722 -0.019859 0.008642 0.003279 -0.005043 8.1 0.50911 0.037810 0.000225 0.001780 0.010661 -0.018820 -0.041464 0.005131 -0.004685 0.407841 -0.395993 0.286798 -0.307507 0.482446 -0.510738 0.144729 0.084846 0.006869 0.047097 0.030924 0.001374 0.416486 0.623811 1.031771 0.013291 0.008847 0.037530 -0.034214 -0.452127 -0.613033 -0.972011 -0.009828 -0.011876 0.022858 -0.035933 9.1 0.50253 0.002301 -0.001197 -0.018318 -0.345864 -0.286883 -0.529003 -0.005068 -0.004577 -0.224076 -0.210222 -0.093935 -0.100194 -0.098421 -0.128084 0.001478 0.000636 -0.007031 0.005745 -0.008837 -0.010532 0.130282 0.290111 0.684767 -0.003694 0.015593 0.004191 0.026467 0.145000 0.260199 0.602942 0.015688 -0.003895 0.031883 0.003891 1 2px 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 1 3d2- 1 3d1+ 2 2px 2 2px 3 2px 3 2px 1.2 2.00000 -6.773471 1.000149 0.001539 -0.001893 0.000206 0.000396 0.000400 -0.000374 -0.000379 -0.000027 0.000347 -0.000027 0.000329 2.2 1.00000 -0.300468 0.005137 1.051464 -0.043149 0.004990 0.015356 0.015726 0.025943 0.025943 0.013391 -0.021683 0.012779 -0.020927 Diabatic orbital dump (state averaged) at molpro section 3141.2 (Orbital set 2) CI vector --------- 222+0 - 0.0752249 -0.7015614 222-0 + -0.0752249 0.7015614 2220- + 0.6990810 0.0745801 2220+ - -0.6990810 -0.0745801 TOTAL ENERGIES -398.49188602 -398.47326057 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 6 0.84 700 1000 2100 2140 6000 3141 GEOM BASIS RHF MCSCF MRCI MCSCF PROGRAMS * TOTAL MULTI INT CI MULTI HF-SCF INT CPU TIMES * 23.99 1.10 0.75 18.89 1.78 0.51 0.75 REAL TIME * 52.80 SEC DISK USED * 9.79 MB ********************************************************************************************************************************** SETTING REFORB = 3141.20000000 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 2 Roots: 1 2 Number of reference states: 2 Roots: 1 2 Reference symmetry: 2 Singlet Maximum shell inside CICON 6 Maximum number of shells reduced from 6 to 5 Maximum number of spin couplings: 14 Reference space: 30 conf 40 CSFs N elec internal: 90 conf 105 CSFs N-1 el internal: 126 conf 210 CSFs N-2 el internal: 96 conf 269 CSFs Number of electrons in valence space: 8 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) Molecular orbitals read from record 3141.2 Type=MCSCF/DIABATIC (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -398.49188602 2 -398.47326057 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.29D-03 Number of N-2 electron functions: 70 Number of N-1 electron functions: 210 Number of internal configurations: 40 Number of singly external configurations: 3430 Number of doubly external configurations: 21870 Total number of contracted configurations: 25340 Total number of uncontracted configurations: 84674 Diagonal Coupling coefficients finished. Storage: 19993 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 1 passes. Storage: 20228 words, CPU-time: 0.00 seconds. ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.00000000 0.00000000 -398.49188602 0.00000000 -0.14530780 0.36D-01 0.35D-01 0.18 1 2 2 1.00000000 0.00000000 -398.47326057 0.00000000 -0.15662253 0.38D-01 0.39D-01 0.18 2 1 1 1.07307613 -0.14800656 -398.63989257 -0.14800656 -0.00457830 0.14D-02 0.10D-02 2.51 2 2 2 1.07672189 -0.15675649 -398.63001706 -0.15675649 -0.00525552 0.13D-02 0.12D-02 2.51 3 1 1 1.07675646 -0.15321896 -398.64510498 -0.00521240 -0.00038947 0.98D-04 0.11D-03 4.83 3 2 2 1.08122701 -0.16278203 -398.63604260 -0.00602554 -0.00042425 0.92D-04 0.12D-03 4.83 4 1 1 1.07914885 -0.15374583 -398.64563185 -0.00052687 -0.00005478 0.20D-04 0.14D-04 7.12 4 2 2 1.08348983 -0.16333236 -398.63659293 -0.00055033 -0.00004677 0.12D-04 0.12D-04 7.12 5 1 1 1.07971887 -0.15382590 -398.64571192 -0.00008008 -0.00000965 0.40D-05 0.21D-05 9.43 5 2 2 1.08384421 -0.16339526 -398.63665583 -0.00006290 -0.00000660 0.21D-05 0.17D-05 9.43 6 1 1 1.07979529 -0.15383882 -398.64572484 -0.00001292 -0.00000167 0.64D-06 0.38D-06 11.71 6 2 2 1.08384651 -0.16340413 -398.63666470 -0.00000887 -0.00000104 0.35D-06 0.27D-06 11.71 7 1 1 1.07988551 -0.15384092 -398.64572694 -0.00000210 -0.00000032 0.15D-06 0.71D-07 14.06 7 2 2 1.08389381 -0.16340546 -398.63666604 -0.00000133 -0.00000020 0.80D-07 0.48D-07 14.06 8 1 1 1.07992701 -0.15384134 -398.64572735 -0.00000042 -0.00000007 0.32D-07 0.15D-07 16.41 8 2 2 1.08391230 -0.16340571 -398.63666628 -0.00000025 -0.00000004 0.20D-07 0.95D-08 16.41 9 1 1 1.07994152 -0.15384143 -398.64572744 -0.00000009 -0.00000002 0.70D-08 0.34D-08 18.76 9 2 2 1.08391642 -0.16340577 -398.63666634 -0.00000005 -0.00000001 0.48D-08 0.21D-08 18.76 10 1 1 1.07994980 -0.15384145 -398.64572746 -0.00000002 0.00000000 0.14D-08 0.74D-09 20.14 10 2 2 1.08391680 -0.16340577 -398.63666634 0.00000000 -0.00000001 0.45D-08 0.21D-08 20.14 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 0.1% S 0.2% 3.2% P 1.0% 11.2% 40.8% Initialization: 0.8% Other: 42.6% Total CPU: 20.1 seconds ===================================== Wavefunction saved on 6101.2 Reference coefficients greater than 0.0500000 --------------------------------------------- 222+0- -0.2526803 0.9244871 2220+- 0.9236403 0.2520415 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 0.95001150 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.02597955 0.00000000 -0.00360714 Singles 0.03470927 -0.05117256 -0.05100319 Pairs 0.04731759 -0.10266889 -0.09923112 Total 1.10800642 -0.15384145 -0.15384145 --------------------------------------------------- Reference energy -398.49188602 Nuclear energy 12.94977714 Kinetic energy 398.68725457 One electron energy -573.82004824 Two electron energy 162.22454363 Virial quotient -0.99989584 Correlation energy -0.15384145 !MRCI STATE 1.2 ENERGY -398.64572746 Cluster corrected energies -398.65802706 (Davidson) -398.65802706 (externals) -398.65532381 (Pople) -398.65532381 (externals) !MRCI STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.86120985 -0.38257964 a.u. 0.000000 -2.188834 -0.972357 Debye RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 0.94801716 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.02653003 0.00000000 -0.00389617 Singles 0.03491156 -0.05047664 -0.05049341 Pairs 0.05123156 -0.11292913 -0.10901619 Total 1.11267314 -0.16340577 -0.16340577 --------------------------------------------------- Reference energy -398.47326057 Nuclear energy 12.94977714 Kinetic energy 398.76114106 One electron energy -574.99665280 Two electron energy 163.41020932 Virial quotient -0.99968785 Correlation energy -0.16340577 !MRCI STATE 2.2 ENERGY -398.63666634 Cluster corrected energies -398.65037883 (Davidson) -398.65037883 (externals) -398.64738572 (Pople) -398.64738572 (externals) !MRCI STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.20062839 -0.27072765 a.u. 0.000000 0.509913 -0.688076 Debye !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.22839954 A.U. 0.58049571 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.60611929 A.U. -1.54050066 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 7 1.30 700 1000 2100 2140 6000 3141 6101 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI PROGRAMS * TOTAL CI MULTI INT CI MULTI HF-SCF INT CPU TIMES * 44.35 20.36 1.10 0.75 18.89 1.78 0.51 0.75 REAL TIME * 96.60 SEC DISK USED * 10.01 MB ********************************************************************************************************************************** SETTING EADIA(1) = -398.64572746 AU SETTING EADIA(2) = -398.63666634 AU SETTING E1(1) = -398.64572746 AU SETTING E2(1) = -398.63666634 AU 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6101.2 to file 8 Bra wavefunction restored from record 6101.2 to file 7 Transition density matrix for states <1.2||1.2> saved on 7001.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.86120985 A.U. -2.18883372 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.38257964 A.U. -0.97235677 DEBYE Transition density matrix for states <1.2||2.2> saved on 7001.2 (density set 2) !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.22839954 A.U. 0.58049571 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.60611929 A.U. -1.54050066 DEBYE Transition density matrix for states <2.2||1.2> saved on 7001.2 (density set 3) !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.22839954 A.U. 0.58049571 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.60611929 A.U. -1.54050066 DEBYE Transition density matrix for states <2.2||2.2> saved on 7001.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.20062839 A.U. 0.50991312 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.27072765 A.U. -0.68807598 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 8 1.40 700 1000 2100 2140 6000 3141 6101 7001 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI PROGRAMS * TOTAL CI CI MULTI INT CI MULTI HF-SCF INT CPU TIMES * 44.98 0.62 20.36 1.10 0.75 18.89 1.78 0.51 0.75 REAL TIME * 97.85 SEC DISK USED * 10.01 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6000.2 to file 8 Bra wavefunction restored from record 6101.2 to file 7 ?ORBITALS OF BOTH WAVE FUNCTIONS FOR TRANSITION MOMENT CALCULATION NOT IDENTICAL ORBITALS FROM BRA WAVE FUNCTION WILL BE USED Transition density matrix for states <1.2||1.2> saved on 7101.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 0.96443454 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.76872278 A.U. -1.95377044 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.52705920 A.U. -1.33956312 DEBYE Transition density matrix for states <1.2||2.2> saved on 7101.2 (density set 2) !MRCI STATE OVERLAP <1.2|2.2> -0.26329052 A.U. !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.45689981 A.U. 1.16124742 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.48683473 A.U. -1.23732940 DEBYE Transition density matrix for states <2.2||1.2> saved on 7101.2 (density set 3) !MRCI STATE OVERLAP <2.2|1.2> 0.26326392 A.U. !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.28768979 A.U. 0.73118662 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.65829620 A.U. -1.67311244 DEBYE Transition density matrix for states <2.2||2.2> saved on 7101.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 0.96438410 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.14541953 A.U. 0.36959536 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.10176630 A.U. -0.25864720 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 1.53 700 1000 2100 2140 6000 3141 6101 7001 7101 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL CI CI CI MULTI INT CI MULTI HF-SCF INT CPU TIMES * 45.62 0.64 0.62 20.36 1.10 0.75 18.89 1.78 0.51 0.75 REAL TIME * 99.15 SEC DISK USED * 10.01 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6101.2 to file 8 Bra wavefunction restored from record 6101.2 to file 7 Transition density matrix for states <1.2||1.2> saved on 7201.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.86120985 A.U. -2.18883372 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.38257964 A.U. -0.97235677 DEBYE Transition density matrix for states <1.2||2.2> saved on 7201.2 (density set 2) !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.22839954 A.U. 0.58049571 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.60611929 A.U. -1.54050066 DEBYE Transition density matrix for states <2.2||1.2> saved on 7201.2 (density set 3) !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.22839954 A.U. 0.58049571 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.60611929 A.U. -1.54050066 DEBYE Transition density matrix for states <2.2||2.2> saved on 7201.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.20062839 A.U. 0.50991312 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.27072765 A.U. -0.68807598 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 10 1.66 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI PROGRAMS * TOTAL CI CI CI CI MULTI INT CI MULTI HF-SCF INT CPU TIMES * 46.23 0.61 0.64 0.62 20.36 1.10 0.75 18.89 1.78 0.51 0.75 REAL TIME * 100.59 SEC DISK USED * 10.01 MB ********************************************************************************************************************************** Construct non-adiabatic coupling elements by finite difference method Orbitals at R from 3141.2 Type=DIABATIC (state averaged) Orbitals at R+dR from 2140.2 Type=NATURAL (state averaged) CENTER 3 DISPLACED BY 0.000000 -0.049970 0.001745 Delta R 0.05000000 Transition density (R|R) from 7001.2 for states 1.2 - 1.2 Transition density (R|R+DR) from 7101.2 for states 1.2 - 1.2 Transition density (R|R) from 7001.2 for states 1.2 - 2.2 Transition density (R|R+DR) from 7101.2 for states 1.2 - 2.2 CI contribution: -5.26581032 Overlap contribution: 0.02717867 Orbital contribution: -0.02537924 !Total NACME: -5.26401090 Transition density (R|R) from 7001.2 for states 2.2 - 1.2 Transition density (R|R+DR) from 7101.2 for states 2.2 - 1.2 CI contribution: 5.26527836 Overlap contribution: -0.02717867 Orbital contribution: 0.02537924 !Total NACME: 5.26347893 Transition density (R|R) from 7001.2 for states 2.2 - 2.2 Transition density (R|R+DR) from 7101.2 for states 2.2 - 2.2 STATE OVERLAP MATRIX(CI) 0.964435 -0.263291 0.263264 0.964384 ADIABATIC-DIABATIC TRANSFORMATION(CI) 0.964699 -0.263356 0.263356 0.964699 HDIAB(CI) -398.645099 0.002302 0.002302 -398.637295 STATE OVERLAP MATRIX(TOT) 0.964435 -0.263201 0.263174 0.964384 ADIABATIC-DIABATIC TRANSFORMATION(TOT) 0.964722 -0.263272 0.263272 0.964722 HDIAB(TOT) -398.645099 0.002301 0.002301 -398.637294 MIXING ANGLE(CI): -15.2693 DEGREE MIXING ANGLE(TOT): -15.2643 DEGREE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 10 1.73 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI PROGRAMS * TOTAL DDR CI CI CI CI MULTI INT CI MULTI HF-SCF CPU TIMES * 46.27 0.03 0.61 0.64 0.62 20.36 1.10 0.75 18.89 1.78 0.51 REAL TIME * 100.63 SEC DISK USED * 10.01 MB ********************************************************************************************************************************** SETTING MIXCI(1) = -15.26930115 DEGREE SETTING H11CI(1) = -398.64509902 AU SETTING H21CI(1) = 0.00230206 AU SETTING H22CI(1) = -398.63729479 AU SETTING MIXTOT(1) = -15.26432653 DEGREE SETTING H11(1) = -398.64509942 AU SETTING H21(1) = 0.00230139 AU SETTING H22(1) = -398.63729439 AU SETTING MIX(1) = -15.26432653 DEGREE DO J = 2.00000000 DO J = 2.00000000 SETTING R2 = 2.56000000 Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 S 16.00 0.000000000 0.000000000 0.000000000 2 H1 1.00 0.000000000 0.000000000 2.500000000 3 H2 1.00 0.000000000 2.558440517 -0.089342712 Bond lengths in Bohr (Angstrom) 1--2 2.500000000 1--3 2.560000000 (1.322943122) (1.354693757) Bond angles 2--1--3 92.00000000 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 74 NUMBER OF SYMMETRY AOS: 72 NUMBER OF CONTRACTIONS: 45 ( 33A' + 12A" ) NUMBER OF CORE ORBITALS: 5 ( 4A' + 1A" ) NUMBER OF VALENCE ORBITALS: 6 ( 5A' + 1A" ) NUCLEAR REPULSION ENERGY 12.92471788 Eigenvalues of metric 1 0.916E-03 0.111E-02 0.927E-02 0.165E-01 0.443E-01 0.469E-01 0.626E-01 0.745E-01 2 0.472E-01 0.125E+00 0.140E+00 0.504E+00 0.562E+00 0.566E+00 0.714E+00 0.727E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1.573 MB (compressed) written to integral file ( 54.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291996. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291996 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 392947. AND WROTE 220181. INTEGRALS IN 1 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.27 SEC SORT2 READ 220181. AND WROTE 291996. INTEGRALS IN 6 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.10 SEC FILE SIZES: FILE 1: 3.3 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 7.5 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.83 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 10 1.73 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI PROGRAMS * TOTAL INT DDR CI CI CI CI MULTI INT CI MULTI CPU TIMES * 47.01 0.74 0.03 0.61 0.64 0.62 20.36 1.10 0.75 18.89 1.78 REAL TIME * 102.48 SEC DISK USED * 10.01 MB ********************************************************************************************************************************** 1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988) Number of closed-shell orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) State symmetry 1 Number of electrons: 8 Spin symmetry=Singlet Space symmetry=2 Number of states: 2 Number of CSFs: 40 ( 100 determinants, 225 intermediate states) Molecular orbitals read from record 3141.2 Type=MCSCF/DIABATIC (state averaged) Diabatic orbitals read from record 3141.2 Type=MCSCF/DIABATIC (state averaged) Wavefunction dump at record 3142.2 Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length) Weight factors for state symmetry 1: 0.50000 0.50000 Number of orbital rotations 257 ( 21 Core/Active 106 Core/Virtual 0 Active/Active 130 Active/Virtual) Total number of variables = 457 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 18 10 0 -398.48300611 -398.48301450 -0.00000839 0.00352305 0.00000006 0.00000059 0.79D-02 0.49 2 20 4 0 -398.48301451 -398.48301451 0.00000000 0.00000521 0.00000004 0.00000035 0.18D-04 0.81 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.35D-07 First order spin density matrix for state 1.2 saved on record 3142.2 (density set 1) First order charge density matrix for state 1.2 saved on record 3142.2 (density set 2) First order spin density matrix for state 2.2 saved on record 3142.2 (density set 3) First order charge density matrix for state 2.2 saved on record 3142.2 (density set 4) Results for state 1.2 --------------------- !MC STATE 1.2 ENERGY -398.49226373 Nuclear energy 12.92471788 Kinetic energy 398.44157956 One electron energy -573.55716500 Two electron energy 162.14018339 Virial ratio 2.00012721 !MC STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.89840297 -0.63236474 a.u. 0.000000 -2.283363 -1.607206 Debye Results for state 2.2 --------------------- !MC STATE 2.2 ENERGY -398.47376529 Nuclear energy 12.92471788 Kinetic energy 398.82867898 One electron energy -575.45381210 Two electron energy 164.05532893 Virial ratio 1.99911011 !MC STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.17937482 -0.07525640 a.u. 0.000000 0.455895 -0.191270 Debye State-averaged charge density matrix saved on record 3142.2 (density set 5) !MC EXPECT. VALUE <1.2|DMY|1.2> -0.89840297 A.U. -2.28336303 DEBYE !MC MATR. ELEMENT <2.2|DMY|1.2> 0.41192176 A.U. 1.04693211 DEBYE !MC EXPECT. VALUE <2.2|DMY|2.2> 0.17937482 A.U. 0.45589546 DEBYE !MC EXPECT. VALUE <1.2|DMZ|1.2> -0.63236474 A.U. -1.60720557 DEBYE !MC MATR. ELEMENT <2.2|DMZ|1.2> -0.66302504 A.U. -1.68513117 DEBYE !MC EXPECT. VALUE <2.2|DMZ|2.2> -0.07525640 A.U. -0.19127016 DEBYE Generating diabatic active orbitals Neighboring orbitals from record 3141.2 Type=DIABATIC (state averaged) CENTER 3 DISPLACED BY 0.000000 -0.009994 0.000349 Transforming all active orbitals using Jacobi rotations Diagonal elements of S(R+DR|R) for symmetry 1: 1.0000 1.0000 1.0000 1.0000 1.0000 Diagonal elements of S(R+DR|R) for symmetry 2: 1.0000 DIABATIC ORBITALS ----------------- Orb Occ Energy Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 1 3d0 1 3d2+ 1 3d1- 2 1s 2 1s 2 1s 2 2py 2 2pz 2 2py 2 2pz 3 1s 3 1s 3 1s 3 2py 3 2pz 3 2py 3 2pz 1.1 2.00000 -92.094070 1.000058 0.000425 0.001261 -0.002706 -0.000504 0.000051 0.000053 0.000052 0.000062 -0.000630 -0.000687 -0.000071 -0.000075 0.000017 -0.000020 -0.000009 -0.000107 0.000158 0.000020 0.000097 0.001159 0.000071 0.000009 0.000048 -0.000009 -0.000485 0.000099 0.000999 0.000066 0.000039 0.000008 -0.000433 0.000003 2.1 2.00000 -9.092526 0.001055 1.007564 0.009112 -0.049231 -0.008216 0.005363 0.005425 0.004966 0.005156 -0.012719 -0.013574 -0.001151 -0.001199 0.000358 -0.000463 -0.000055 -0.001851 0.002795 0.000400 0.000585 0.021877 0.000894 0.000148 0.000848 -0.000122 -0.008511 0.000559 0.019298 0.000884 0.000763 0.000124 -0.007737 0.000097 3.1 2.00000 -6.771985 0.000020 -0.000743 0.001716 -0.000979 -0.000136 -0.609082 0.793070 -0.000257 -0.000257 0.000762 -0.001127 -0.000064 0.000022 0.000653 0.000337 0.000073 -0.000775 -0.000346 -0.000092 0.001637 0.000820 -0.000220 -0.000056 -0.000347 0.000007 -0.000353 -0.000896 -0.000696 0.000227 0.000177 0.000039 0.000239 0.000050 4.1 2.00000 -6.771064 0.000121 -0.005666 0.012813 -0.005470 -0.000554 0.792978 0.608954 -0.002718 -0.002951 -0.000569 -0.000579 -0.000117 -0.000140 0.000009 -0.000257 0.000494 -0.000241 0.000482 -0.000594 0.001740 0.000209 0.000016 -0.000035 -0.000462 0.000275 -0.000304 0.002065 -0.000061 -0.000035 -0.000490 -0.000034 -0.000222 0.000277 5.1 1.99882 -1.049583 0.002001 0.021247 0.982874 -0.058479 0.017700 -0.010992 -0.011524 -0.009225 -0.012037 -0.010429 -0.018506 0.000789 0.000677 0.003485 -0.006367 -0.001258 -0.002744 -0.000429 -0.007200 0.231112 -0.138882 -0.002816 -0.000016 -0.024081 0.004570 0.009233 0.220122 -0.143064 -0.001943 -0.022857 0.000868 0.013587 0.004329 6.1 1.99492 -0.661048 0.000181 0.000850 0.000585 -0.015390 -0.007845 0.007003 -0.007696 -0.535856 0.553690 0.078930 -0.094309 0.010157 -0.012770 0.068695 0.038932 0.002417 0.010346 0.007307 -0.000218 0.496569 -0.183856 0.033920 -0.006530 -0.023467 0.004163 0.003305 -0.485329 0.188968 -0.025467 0.022917 0.005429 -0.006334 -0.003385 7.1 1.99434 -0.598597 0.000075 -0.011006 -0.204900 -0.091162 -0.016851 -0.002707 -0.003321 0.606673 0.585128 -0.065720 -0.079637 0.009562 0.006725 0.019989 -0.032768 0.012559 0.004299 -0.014463 0.016996 0.401980 -0.137219 0.002827 0.008225 -0.020480 -0.005225 -0.003367 0.392211 -0.150873 -0.000127 -0.019798 0.008581 0.004119 -0.005059 8.1 0.50928 0.037571 0.000265 0.002103 0.012671 -0.022214 -0.049206 0.005256 -0.004691 0.411827 -0.394876 0.282811 -0.305298 0.475808 -0.505978 0.143988 0.084666 0.007043 0.047124 0.031627 0.001258 0.413853 0.618635 1.026467 0.013371 0.008827 0.037666 -0.033891 -0.456834 -0.606117 -0.954937 -0.009904 -0.011741 0.020675 -0.035506 9.1 0.50264 0.002427 -0.001200 -0.018382 -0.346982 -0.286398 -0.526026 -0.005150 -0.004600 -0.226362 -0.211294 -0.093148 -0.101255 -0.094934 -0.131318 0.001821 0.000659 -0.007120 0.005948 -0.008994 -0.010459 0.131950 0.293230 0.689801 -0.003761 0.015596 0.003905 0.026655 0.149658 0.257560 0.591438 0.015737 -0.003896 0.032986 0.003728 1 2px 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 1 3d2- 1 3d1+ 2 2px 2 2px 3 2px 3 2px 1.2 2.00000 -6.773003 1.000149 0.001536 -0.001887 0.000206 0.000392 0.000400 -0.000370 -0.000379 -0.000027 0.000346 -0.000027 0.000325 2.2 1.00000 -0.300049 0.005101 1.051088 -0.042886 0.005136 0.015140 0.015694 0.025754 0.025939 0.013403 -0.021668 0.012669 -0.020761 Diabatic orbital dump (state averaged) at molpro section 3142.2 (Orbital set 2) CI vector --------- 222+0 - 0.0916521 -0.6995186 222-0 + -0.0916521 0.6995186 2220+ - -0.6970786 -0.0908634 2220- + 0.6970786 0.0908634 TOTAL ENERGIES -398.49226373 -398.47376529 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 11 1.79 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 MCSCF PROGRAMS * TOTAL MULTI INT DDR CI CI CI CI MULTI INT CI CPU TIMES * 48.18 1.17 0.74 0.03 0.61 0.64 0.62 20.36 1.10 0.75 18.89 REAL TIME * 105.75 SEC DISK USED * 10.74 MB ********************************************************************************************************************************** SETTING REFORB = 3141.20000000 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 2 Roots: 1 2 Number of reference states: 2 Roots: 1 2 Reference symmetry: 2 Singlet Maximum shell inside CICON 6 Maximum number of shells reduced from 6 to 5 Maximum number of spin couplings: 14 Reference space: 30 conf 40 CSFs N elec internal: 90 conf 105 CSFs N-1 el internal: 126 conf 210 CSFs N-2 el internal: 96 conf 269 CSFs Number of electrons in valence space: 8 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) Molecular orbitals read from record 3142.2 Type=MCSCF/DIABATIC (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -398.49226373 2 -398.47376529 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.29D-03 Number of N-2 electron functions: 70 Number of N-1 electron functions: 210 Number of internal configurations: 40 Number of singly external configurations: 3430 Number of doubly external configurations: 21870 Total number of contracted configurations: 25340 Total number of uncontracted configurations: 84674 Diagonal Coupling coefficients finished. Storage: 19993 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 1 passes. Storage: 20228 words, CPU-time: 0.00 seconds. ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.00000000 0.00000000 -398.49226373 0.00000000 -0.14553872 0.36D-01 0.35D-01 0.18 1 2 2 1.00000000 0.00000000 -398.47376529 0.00000000 -0.15649505 0.38D-01 0.39D-01 0.18 2 1 1 1.07332109 -0.14821566 -398.64047939 -0.14821566 -0.00460872 0.14D-02 0.10D-02 2.54 2 2 2 1.07667432 -0.15659077 -398.63035606 -0.15659077 -0.00524884 0.13D-02 0.12D-02 2.54 3 1 1 1.07705205 -0.15346941 -398.64573315 -0.00525376 -0.00039435 0.98D-04 0.11D-03 4.87 3 2 2 1.08113035 -0.16261071 -398.63637601 -0.00601994 -0.00042583 0.93D-04 0.12D-03 4.87 4 1 1 1.07944934 -0.15400264 -398.64626637 -0.00053322 -0.00005526 0.20D-04 0.14D-04 7.19 4 2 2 1.08340402 -0.16316460 -398.63692989 -0.00055388 -0.00004772 0.12D-04 0.13D-04 7.19 5 1 1 1.08000722 -0.15408312 -398.64634685 -0.00008049 -0.00000967 0.39D-05 0.21D-05 9.51 5 2 2 1.08376889 -0.16322913 -398.63699442 -0.00006453 -0.00000685 0.22D-05 0.18D-05 9.51 6 1 1 1.08007845 -0.15409606 -398.64635979 -0.00001293 -0.00000167 0.64D-06 0.38D-06 11.88 6 2 2 1.08377406 -0.16323835 -398.63700364 -0.00000922 -0.00000110 0.38D-06 0.28D-06 11.88 7 1 1 1.08016760 -0.15409816 -398.64636190 -0.00000211 -0.00000032 0.15D-06 0.72D-07 14.25 7 2 2 1.08382428 -0.16323975 -398.63700505 -0.00000140 -0.00000021 0.86D-07 0.51D-07 14.25 8 1 1 1.08020852 -0.15409858 -398.64636232 -0.00000042 -0.00000007 0.32D-07 0.15D-07 16.60 8 2 2 1.08384431 -0.16324002 -398.63700531 -0.00000027 -0.00000005 0.21D-07 0.10D-07 16.60 9 1 1 1.08022265 -0.15409867 -398.64636241 -0.00000009 -0.00000002 0.70D-08 0.34D-08 18.99 9 2 2 1.08384892 -0.16324008 -398.63700537 -0.00000006 -0.00000001 0.51D-08 0.22D-08 18.99 10 1 1 1.08023087 -0.15409869 -398.64636243 -0.00000002 0.00000000 0.14D-08 0.75D-09 20.34 10 2 2 1.08384944 -0.16324008 -398.63700537 0.00000000 -0.00000001 0.48D-08 0.22D-08 20.34 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 0.2% S 0.3% 3.0% P 1.1% 11.3% 40.7% Initialization: 0.7% Other: 42.7% Total CPU: 20.3 seconds ===================================== Wavefunction saved on 6102.2 Reference coefficients greater than 0.0500000 --------------------------------------------- 222+0- -0.2995485 0.9102283 2220+- 0.9094615 0.2987809 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 0.94531486 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.03593009 0.00000000 -0.00494778 Singles 0.03515899 -0.05127754 -0.05066386 Pairs 0.04795458 -0.10282115 -0.09848705 Total 1.11904366 -0.15409869 -0.15409869 --------------------------------------------------- Reference energy -398.49226373 Nuclear energy 12.92471788 Kinetic energy 398.68895909 One electron energy -573.83482773 Two electron energy 162.26374742 Virial quotient -0.99989316 Correlation energy -0.15409869 !MRCI STATE 1.2 ENERGY -398.64636243 Cluster corrected energies -398.65872590 (Davidson) -398.65872590 (externals) -398.65600993 (Pople) -398.65600993 (externals) !MRCI STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.87637748 -0.31878531 a.u. 0.000000 -2.227383 -0.810218 Debye RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 0.94341664 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.03663049 0.00000000 -0.00532202 Singles 0.03538587 -0.05066204 -0.05023337 Pairs 0.05153502 -0.11257804 -0.10768468 Total 1.12355138 -0.16324008 -0.16324008 --------------------------------------------------- Reference energy -398.47376529 Nuclear energy 12.92471788 Kinetic energy 398.75060035 One electron energy -574.90224254 Two electron energy 163.34051929 Virial quotient -0.99971512 Correlation energy -0.16324008 !MRCI STATE 2.2 ENERGY -398.63700537 Cluster corrected energies -398.65069296 (Davidson) -398.65069296 (externals) -398.64770494 (Pople) -398.64770494 (externals) !MRCI STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.21847552 -0.33602860 a.u. 0.000000 0.555273 -0.854044 Debye !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.17764967 A.U. 0.45151086 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.61163814 A.U. -1.55452727 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 12 2.25 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 MCSCF MRCI PROGRAMS * TOTAL CI MULTI INT DDR CI CI CI CI MULTI INT CPU TIMES * 68.72 20.54 1.17 0.74 0.03 0.61 0.64 0.62 20.36 1.10 0.75 REAL TIME * 150.25 SEC DISK USED * 10.96 MB ********************************************************************************************************************************** SETTING EADIA(1) = -398.64636243 AU SETTING EADIA(2) = -398.63700537 AU 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6102.2 to file 8 Bra wavefunction restored from record 6102.2 to file 7 Transition density matrix for states <1.2||1.2> saved on 7002.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.87637748 A.U. -2.22738347 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.31878531 A.U. -0.81021837 DEBYE Transition density matrix for states <1.2||2.2> saved on 7002.2 (density set 2) !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.17764967 A.U. 0.45151086 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.61163814 A.U. -1.55452727 DEBYE Transition density matrix for states <2.2||1.2> saved on 7002.2 (density set 3) !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.17764967 A.U. 0.45151086 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.61163814 A.U. -1.55452727 DEBYE Transition density matrix for states <2.2||2.2> saved on 7002.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.21847552 A.U. 0.55527301 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.33602860 A.U. -0.85404357 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 13 2.35 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 MCSCF MRCI MRCI PROGRAMS * TOTAL CI CI MULTI INT DDR CI CI CI CI MULTI CPU TIMES * 69.32 0.59 20.54 1.17 0.74 0.03 0.61 0.64 0.62 20.36 1.10 REAL TIME * 151.67 SEC DISK USED * 10.96 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6000.2 to file 8 Bra wavefunction restored from record 6102.2 to file 7 ?ORBITALS OF BOTH WAVE FUNCTIONS FOR TRANSITION MOMENT CALCULATION NOT IDENTICAL ORBITALS FROM BRA WAVE FUNCTION WILL BE USED Transition density matrix for states <1.2||1.2> saved on 7102.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 0.94963086 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.77542397 A.U. -1.97080205 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.49170587 A.U. -1.24970980 DEBYE Transition density matrix for states <1.2||2.2> saved on 7102.2 (density set 2) !MRCI STATE OVERLAP <1.2|2.2> -0.31212803 A.U. !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.45344938 A.U. 1.15247788 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.48494901 A.U. -1.23253670 DEBYE Transition density matrix for states <2.2||1.2> saved on 7102.2 (density set 3) !MRCI STATE OVERLAP <2.2|1.2> 0.31209264 A.U. !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.25467855 A.U. 0.64728590 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.68858349 A.U. -1.75009002 DEBYE Transition density matrix for states <2.2||2.2> saved on 7102.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 0.94955727 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.16705951 A.U. 0.42459512 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.12872283 A.U. -0.32715937 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 14 2.48 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL CI CI CI MULTI INT DDR CI CI CI CI CPU TIMES * 69.95 0.64 0.59 20.54 1.17 0.74 0.03 0.61 0.64 0.62 20.36 REAL TIME * 152.96 SEC DISK USED * 10.96 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6101.2 to file 8 Bra wavefunction restored from record 6102.2 to file 7 ?ORBITALS OF BOTH WAVE FUNCTIONS FOR TRANSITION MOMENT CALCULATION NOT IDENTICAL ORBITALS FROM BRA WAVE FUNCTION WILL BE USED Transition density matrix for states <1.2||1.2> saved on 7202.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 0.99868639 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.86620329 A.U. -2.20152497 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.34909599 A.U. -0.88725540 DEBYE Transition density matrix for states <1.2||2.2> saved on 7202.2 (density set 2) !MRCI STATE OVERLAP <1.2|2.2> -0.05103171 A.U. !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.22404256 A.U. 0.56942208 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.59508014 A.U. -1.51244379 DEBYE Transition density matrix for states <2.2||1.2> saved on 7202.2 (density set 3) !MRCI STATE OVERLAP <2.2|1.2> 0.05103117 A.U. !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.19086650 A.U. 0.48510248 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.62838499 A.U. -1.59709072 DEBYE Transition density matrix for states <2.2||2.2> saved on 7202.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 0.99868425 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.21227411 A.U. 0.53951164 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.30462216 A.U. -0.77422160 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 15 2.60 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 7202 MCSCF MRCI MRCI MRCI MRCI PROGRAMS * TOTAL CI CI CI CI MULTI INT DDR CI CI CI CPU TIMES * 70.53 0.58 0.64 0.59 20.54 1.17 0.74 0.03 0.61 0.64 0.62 REAL TIME * 154.38 SEC DISK USED * 10.96 MB ********************************************************************************************************************************** Construct non-adiabatic coupling elements by finite difference method Orbitals at R from 3142.2 Type=DIABATIC (state averaged) Orbitals at R+dR from 2140.2 Type=NATURAL (state averaged) CENTER 3 DISPLACED BY 0.000000 -0.059963 0.002094 Delta R 0.06000000 Transition density (R|R) from 7002.2 for states 1.2 - 1.2 Transition density (R|R+DR) from 7102.2 for states 1.2 - 1.2 Transition density (R|R) from 7002.2 for states 1.2 - 2.2 Transition density (R|R+DR) from 7102.2 for states 1.2 - 2.2 CI contribution: -5.20213378 Overlap contribution: 0.02718924 Orbital contribution: -0.02585841 !Total NACME: -5.20080294 Transition density (R|R) from 7002.2 for states 2.2 - 1.2 Transition density (R|R+DR) from 7102.2 for states 2.2 - 1.2 CI contribution: 5.20154401 Overlap contribution: -0.02718924 Orbital contribution: 0.02585841 !Total NACME: 5.20021317 Transition density (R|R) from 7002.2 for states 2.2 - 2.2 Transition density (R|R+DR) from 7102.2 for states 2.2 - 2.2 STATE OVERLAP MATRIX(CI) 0.949631 -0.312128 0.312093 0.949557 ADIABATIC-DIABATIC TRANSFORMATION(CI) 0.950002 -0.312244 0.312244 0.950002 HDIAB(CI) -398.645450 0.002776 0.002776 -398.637918 STATE OVERLAP MATRIX(TOT) 0.949631 -0.312048 0.312013 0.949557 ADIABATIC-DIABATIC TRANSFORMATION(TOT) 0.950026 -0.312172 0.312172 0.950026 HDIAB(TOT) -398.645451 0.002775 0.002775 -398.637917 MIXING ANGLE(CI): -18.1945 DEGREE MIXING ANGLE(TOT): -18.1902 DEGREE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 15 2.68 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 7202 MCSCF MRCI MRCI MRCI MRCI PROGRAMS * TOTAL DDR CI CI CI CI MULTI INT DDR CI CI CPU TIMES * 70.57 0.03 0.58 0.64 0.59 20.54 1.17 0.74 0.03 0.61 0.64 REAL TIME * 154.57 SEC DISK USED * 10.96 MB ********************************************************************************************************************************** SETTING MIX(2) = -18.19018957 DEGREE DO J = 3.00000000 DO J = 3.00000000 SETTING R2 = 2.54000000 Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 S 16.00 0.000000000 0.000000000 0.000000000 2 H1 1.00 0.000000000 0.000000000 2.500000000 3 H2 1.00 0.000000000 2.538452701 -0.088644722 Bond lengths in Bohr (Angstrom) 1--2 2.500000000 1--3 2.540000000 (1.322943122) (1.344110212) Bond angles 2--1--3 92.00000000 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 74 NUMBER OF SYMMETRY AOS: 72 NUMBER OF CONTRACTIONS: 45 ( 33A' + 12A" ) NUMBER OF CORE ORBITALS: 5 ( 4A' + 1A" ) NUMBER OF VALENCE ORBITALS: 6 ( 5A' + 1A" ) NUCLEAR REPULSION ENERGY 12.97503061 Eigenvalues of metric 1 0.905E-03 0.109E-02 0.925E-02 0.163E-01 0.440E-01 0.466E-01 0.624E-01 0.735E-01 2 0.468E-01 0.123E+00 0.140E+00 0.505E+00 0.560E+00 0.565E+00 0.715E+00 0.722E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1.573 MB (compressed) written to integral file ( 54.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291996. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291996 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 392947. AND WROTE 220183. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.08 SEC SORT2 READ 220183. AND WROTE 291996. INTEGRALS IN 6 RECORDS. CPU TIME: 0.08 SEC, REAL TIME: 0.26 SEC FILE SIZES: FILE 1: 3.3 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 7.5 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.83 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 15 2.68 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 7202 MCSCF MRCI MRCI MRCI MRCI PROGRAMS * TOTAL INT DDR CI CI CI CI MULTI INT DDR CI CPU TIMES * 71.30 0.74 0.03 0.58 0.64 0.59 20.54 1.17 0.74 0.03 0.61 REAL TIME * 156.26 SEC DISK USED * 10.96 MB ********************************************************************************************************************************** 1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988) Number of closed-shell orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) State symmetry 1 Number of electrons: 8 Spin symmetry=Singlet Space symmetry=2 Number of states: 2 Number of CSFs: 40 ( 100 determinants, 225 intermediate states) Molecular orbitals read from record 3141.2 Type=MCSCF/DIABATIC (state averaged) Diabatic orbitals read from record 3141.2 Type=MCSCF/DIABATIC (state averaged) Wavefunction dump at record 3143.2 Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length) Weight factors for state symmetry 1: 0.50000 0.50000 Number of orbital rotations 257 ( 21 Core/Active 106 Core/Virtual 0 Active/Active 130 Active/Virtual) Total number of variables = 457 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 17 10 0 -398.48210314 -398.48211156 -0.00000842 0.00355230 0.00000005 0.00000044 0.79D-02 0.47 2 20 4 0 -398.48211155 -398.48211155 0.00000000 0.00000520 0.00000003 0.00000033 0.18D-04 0.78 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.32D-07 First order spin density matrix for state 1.2 saved on record 3143.2 (density set 1) First order charge density matrix for state 1.2 saved on record 3143.2 (density set 2) First order spin density matrix for state 2.2 saved on record 3143.2 (density set 3) First order charge density matrix for state 2.2 saved on record 3143.2 (density set 4) Results for state 1.2 --------------------- !MC STATE 1.2 ENERGY -398.49150672 Nuclear energy 12.97503061 Kinetic energy 398.43741650 One electron energy -573.58717963 Two electron energy 162.12064229 Virial ratio 2.00013576 !MC STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.87306532 -0.69241449 a.u. 0.000000 -2.218965 -1.759827 Debye Results for state 2.2 --------------------- !MC STATE 2.2 ENERGY -398.47271637 Nuclear energy 12.97503061 Kinetic energy 398.84959420 One electron energy -575.57904531 Two electron energy 164.13129833 Virial ratio 1.99905509 !MC STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.15002239 -0.01283359 a.u. 0.000000 0.381294 -0.032618 Debye State-averaged charge density matrix saved on record 3143.2 (density set 5) !MC EXPECT. VALUE <1.2|DMY|1.2> -0.87306532 A.U. -2.21896537 DEBYE !MC MATR. ELEMENT <2.2|DMY|1.2> 0.45456121 A.U. 1.15530367 DEBYE !MC EXPECT. VALUE <2.2|DMY|2.2> 0.15002239 A.U. 0.38129390 DEBYE !MC EXPECT. VALUE <1.2|DMZ|1.2> -0.69241449 A.U. -1.75982683 DEBYE !MC MATR. ELEMENT <2.2|DMZ|1.2> -0.62607546 A.U. -1.59122087 DEBYE !MC EXPECT. VALUE <2.2|DMZ|2.2> -0.01283359 A.U. -0.03261759 DEBYE Generating diabatic active orbitals Neighboring orbitals from record 3141.2 Type=DIABATIC (state averaged) CENTER 3 DISPLACED BY 0.000000 0.009994 -0.000349 Transforming all active orbitals using Jacobi rotations Diagonal elements of S(R+DR|R) for symmetry 1: 1.0000 1.0000 1.0000 1.0000 1.0000 Diagonal elements of S(R+DR|R) for symmetry 2: 1.0000 DIABATIC ORBITALS ----------------- Orb Occ Energy Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 1 3d0 1 3d2+ 1 3d1- 2 1s 2 1s 2 1s 2 2py 2 2pz 2 2py 2 2pz 3 1s 3 1s 3 1s 3 2py 3 2pz 3 2py 3 2pz 1.1 2.00000 -92.094895 1.000059 0.000428 0.001266 -0.002729 -0.000510 0.000052 0.000053 0.000056 0.000062 -0.000648 -0.000678 -0.000072 -0.000075 0.000016 -0.000021 -0.000009 -0.000103 0.000160 0.000021 0.000098 0.001144 0.000071 0.000009 0.000048 -0.000010 -0.000479 0.000099 0.001037 0.000068 0.000042 0.000007 -0.000445 0.000004 2.1 2.00000 -9.093463 0.001061 1.007606 0.009267 -0.049667 -0.008341 0.005444 0.005423 0.005060 0.005124 -0.013025 -0.013435 -0.001181 -0.001198 0.000341 -0.000484 -0.000058 -0.001798 0.002834 0.000411 0.000582 0.021664 0.000911 0.000147 0.000842 -0.000136 -0.008425 0.000569 0.019939 0.000905 0.000787 0.000121 -0.007913 0.000106 3.1 2.00000 -6.772933 0.000014 -0.000504 0.001168 -0.000673 -0.000094 -0.637839 0.770134 -0.000153 -0.000212 0.000849 -0.001110 -0.000057 0.000028 0.000650 0.000349 0.000058 -0.000780 -0.000380 -0.000073 0.001505 0.000857 -0.000226 -0.000055 -0.000324 -0.000004 -0.000348 -0.001004 -0.000765 0.000232 0.000208 0.000041 0.000269 0.000039 4.1 2.00000 -6.772008 0.000125 -0.005726 0.012991 -0.005624 -0.000587 0.770033 0.637714 -0.002842 -0.002967 -0.000612 -0.000604 -0.000126 -0.000140 0.000037 -0.000240 0.000500 -0.000250 0.000495 -0.000606 0.001825 0.000196 0.000014 -0.000039 -0.000477 0.000281 -0.000304 0.002047 0.000017 -0.000022 -0.000497 -0.000032 -0.000247 0.000286 5.1 1.99885 -1.051508 0.002046 0.021437 0.983052 -0.061157 0.016781 -0.011299 -0.011531 -0.010300 -0.012061 -0.012739 -0.018070 0.000667 0.000569 0.003522 -0.006297 -0.001276 -0.002112 0.000322 -0.007385 0.231159 -0.139575 -0.002231 0.000011 -0.024079 0.004765 0.009615 0.223766 -0.142645 -0.001678 -0.023252 0.000881 0.012667 0.004473 6.1 1.99518 -0.663604 0.000121 0.000576 0.000440 -0.010535 -0.005354 0.007123 -0.007672 -0.535575 0.553836 0.083830 -0.095319 0.011074 -0.012996 0.069085 0.039411 0.002552 0.009560 0.006430 -0.000040 0.496793 -0.182919 0.033262 -0.006514 -0.023448 0.004106 0.002702 -0.489310 0.186574 -0.027526 0.023140 0.005510 -0.004827 -0.003561 7.1 1.99458 -0.600391 0.000112 -0.010829 -0.204866 -0.094947 -0.018730 -0.002841 -0.003218 0.606718 0.585442 -0.070101 -0.078613 0.008750 0.006731 0.019667 -0.033136 0.012667 0.004976 -0.013734 0.017031 0.401591 -0.138813 0.003655 0.008229 -0.020476 -0.005145 -0.002584 0.395076 -0.148217 0.001593 -0.019920 0.008703 0.002424 -0.005025 8.1 0.50894 0.038041 0.000183 0.001446 0.008608 -0.015305 -0.033536 0.005005 -0.004679 0.403832 -0.397095 0.290844 -0.309713 0.489101 -0.515479 0.145449 0.085011 0.006693 0.047045 0.030186 0.001485 0.419090 0.629003 1.037056 0.013210 0.008868 0.037396 -0.034542 -0.447464 -0.620101 -0.989127 -0.009749 -0.012012 0.025095 -0.036362 9.1 0.50243 0.002172 -0.001193 -0.018250 -0.344734 -0.287408 -0.532065 -0.004985 -0.004555 -0.221777 -0.209170 -0.094744 -0.099129 -0.101922 -0.124862 0.001145 0.000619 -0.006941 0.005557 -0.008662 -0.010601 0.128638 0.286982 0.679762 -0.003627 0.015591 0.004476 0.026286 0.140382 0.262901 0.614421 0.015640 -0.003895 0.030743 0.004054 1 2px 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 1 3d2- 1 3d1+ 2 2px 2 2px 3 2px 3 2px 1.2 2.00000 -6.773933 1.000149 0.001541 -0.001899 0.000206 0.000400 0.000400 -0.000378 -0.000379 -0.000027 0.000347 -0.000027 0.000333 2.2 1.00000 -0.300886 0.005173 1.051838 -0.043410 0.004844 0.015571 0.015757 0.026130 0.025946 0.013379 -0.021699 0.012890 -0.021093 Diabatic orbital dump (state averaged) at molpro section 3143.2 (Orbital set 2) CI vector --------- 222+0 - 0.0591858 -0.7031770 222-0 + -0.0591858 0.7031770 2220- + 0.7006631 0.0586805 2220+ - -0.7006631 -0.0586805 TOTAL ENERGIES -398.49150672 -398.47271637 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 16 2.74 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 7202 3143 MCSCF MRCI MRCI MRCI MRCI MCSCF PROGRAMS * TOTAL MULTI INT DDR CI CI CI CI MULTI INT DDR CPU TIMES * 72.38 1.08 0.74 0.03 0.58 0.64 0.59 20.54 1.17 0.74 0.03 REAL TIME * 159.36 SEC DISK USED * 11.69 MB ********************************************************************************************************************************** SETTING REFORB = 3141.20000000 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 2 Roots: 1 2 Number of reference states: 2 Roots: 1 2 Reference symmetry: 2 Singlet Maximum shell inside CICON 6 Maximum number of shells reduced from 6 to 5 Maximum number of spin couplings: 14 Reference space: 30 conf 40 CSFs N elec internal: 90 conf 105 CSFs N-1 el internal: 126 conf 210 CSFs N-2 el internal: 96 conf 269 CSFs Number of electrons in valence space: 8 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) Molecular orbitals read from record 3143.2 Type=MCSCF/DIABATIC (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -398.49150672 2 -398.47271637 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.29D-03 Number of N-2 electron functions: 70 Number of N-1 electron functions: 210 Number of internal configurations: 40 Number of singly external configurations: 3430 Number of doubly external configurations: 21870 Total number of contracted configurations: 25340 Total number of uncontracted configurations: 84674 Diagonal Coupling coefficients finished. Storage: 19993 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 1 passes. Storage: 20228 words, CPU-time: 0.00 seconds. ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.00000000 0.00000000 -398.49150672 0.00000000 -0.14512730 0.35D-01 0.35D-01 0.19 1 2 2 1.00000000 0.00000000 -398.47271637 0.00000000 -0.15675618 0.37D-01 0.39D-01 0.19 2 1 1 1.07285890 -0.14783342 -398.63934014 -0.14783342 -0.00454796 0.14D-02 0.10D-02 2.47 2 2 2 1.07675717 -0.15690557 -398.62962194 -0.15690557 -0.00525315 0.13D-02 0.12D-02 2.47 3 1 1 1.07649074 -0.15300218 -398.64450891 -0.00516876 -0.00038277 0.97D-04 0.11D-03 4.73 3 2 2 1.08130388 -0.16292284 -398.63563921 -0.00601727 -0.00042062 0.91D-04 0.12D-03 4.73 4 1 1 1.07887127 -0.15351935 -398.64502607 -0.00051717 -0.00005374 0.20D-04 0.14D-04 7.03 4 2 2 1.08355335 -0.16346680 -398.63618317 -0.00054395 -0.00004551 0.11D-04 0.12D-04 7.03 5 1 1 1.07945230 -0.15359811 -398.64510483 -0.00007876 -0.00000952 0.40D-05 0.21D-05 9.35 5 2 2 1.08389812 -0.16352769 -398.63624406 -0.00006089 -0.00000631 0.20D-05 0.17D-05 9.35 6 1 1 1.07953386 -0.15361087 -398.64511759 -0.00001276 -0.00000165 0.65D-06 0.37D-06 11.65 6 2 2 1.08389796 -0.16353616 -398.63625253 -0.00000847 -0.00000098 0.33D-06 0.26D-06 11.65 7 1 1 1.07962434 -0.15361293 -398.64511966 -0.00000207 -0.00000031 0.15D-06 0.69D-07 13.98 7 2 2 1.08394219 -0.16353741 -398.63625378 -0.00000126 -0.00000019 0.74D-07 0.45D-07 13.98 8 1 1 1.07966600 -0.15361334 -398.64512007 -0.00000041 -0.00000007 0.31D-07 0.15D-07 16.27 8 2 2 1.08395912 -0.16353764 -398.63625401 -0.00000023 -0.00000004 0.19D-07 0.88D-08 16.27 9 1 1 1.07968080 -0.15361343 -398.64512016 -0.00000009 -0.00000002 0.69D-08 0.33D-08 18.56 9 2 2 1.08396277 -0.16353769 -398.63625406 -0.00000005 -0.00000001 0.44D-08 0.19D-08 18.56 10 1 1 1.07968907 -0.15361345 -398.64512017 -0.00000002 0.00000000 0.14D-08 0.71D-09 19.87 10 2 2 1.08396301 -0.16353769 -398.63625406 0.00000000 -0.00000001 0.43D-08 0.19D-08 19.87 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 0.3% S 0.4% 3.3% P 1.1% 10.9% 40.2% Initialization: 0.8% Other: 43.1% Total CPU: 19.9 seconds ===================================== Wavefunction saved on 6103.2 Reference coefficients greater than 0.0500000 --------------------------------------------- 222+0- -0.2029570 0.9368026 2220+- 0.9358890 0.2024496 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 0.95434473 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.01692925 0.00000000 -0.00236852 Singles 0.03429564 -0.05106428 -0.05130585 Pairs 0.04674251 -0.10254917 -0.09993908 Total 1.09796739 -0.15361345 -0.15361345 --------------------------------------------------- Reference energy -398.49150672 Nuclear energy 12.97503061 Kinetic energy 398.68641983 One electron energy -573.81181543 Two electron energy 162.19166465 Virial quotient -0.99989641 Correlation energy -0.15361345 !MRCI STATE 1.2 ENERGY -398.64512017 Cluster corrected energies -398.65736149 (Davidson) -398.65736149 (externals) -398.65466983 (Pople) -398.65466983 (externals) !MRCI STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.83982003 -0.44793544 a.u. 0.000000 -2.134470 -1.138464 Debye RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 0.95226797 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.01734250 0.00000000 -0.00257186 Singles 0.03446902 -0.05029372 -0.05071985 Pairs 0.05095013 -0.11324397 -0.11024598 Total 1.10276164 -0.16353769 -0.16353769 --------------------------------------------------- Reference energy -398.47271637 Nuclear energy 12.97503061 Kinetic energy 398.77105254 One electron energy -575.08515655 Two electron energy 163.47387188 Virial quotient -0.99966197 Correlation energy -0.16353769 !MRCI STATE 2.2 ENERGY -398.63625406 Cluster corrected energies -398.64998518 (Davidson) -398.64998518 (externals) -398.64698825 (Pople) -398.64698825 (externals) !MRCI STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.17682133 -0.20393803 a.u. 0.000000 0.449406 -0.518325 Debye !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.27996585 A.U. 0.71155561 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.59328795 A.U. -1.50788878 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 17 3.19 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 7202 3143 6103 MCSCF MRCI MRCI MRCI MRCI MCSCF MRCI PROGRAMS * TOTAL CI MULTI INT DDR CI CI CI CI MULTI INT CPU TIMES * 92.47 20.09 1.08 0.74 0.03 0.58 0.64 0.59 20.54 1.17 0.74 REAL TIME * 201.66 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** SETTING EADIA(1) = -398.64512017 AU SETTING EADIA(2) = -398.63625406 AU 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6103.2 to file 8 Bra wavefunction restored from record 6103.2 to file 7 Transition density matrix for states <1.2||1.2> saved on 7003.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.83982003 A.U. -2.13446979 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.44793544 A.U. -1.13846376 DEBYE Transition density matrix for states <1.2||2.2> saved on 7003.2 (density set 2) !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.27996585 A.U. 0.71155561 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.59328795 A.U. -1.50788878 DEBYE Transition density matrix for states <2.2||1.2> saved on 7003.2 (density set 3) !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.27996585 A.U. 0.71155561 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.59328795 A.U. -1.50788878 DEBYE Transition density matrix for states <2.2||2.2> saved on 7003.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.17682133 A.U. 0.44940556 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.20393803 A.U. -0.51832481 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 18 3.30 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 7202 3143 6103 7003 MCSCF MRCI MRCI MRCI MRCI MCSCF MRCI MRCI PROGRAMS * TOTAL CI CI MULTI INT DDR CI CI CI CI MULTI CPU TIMES * 93.08 0.61 20.09 1.08 0.74 0.03 0.58 0.64 0.59 20.54 1.17 REAL TIME * 202.91 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6000.2 to file 8 Bra wavefunction restored from record 6103.2 to file 7 ?ORBITALS OF BOTH WAVE FUNCTIONS FOR TRANSITION MOMENT CALCULATION NOT IDENTICAL ORBITALS FROM BRA WAVE FUNCTION WILL BE USED Transition density matrix for states <1.2||1.2> saved on 7103.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 0.97720406 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.75962230 A.U. -1.93064084 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.56209341 A.U. -1.42860536 DEBYE Transition density matrix for states <1.2||2.2> saved on 7103.2 (density set 2) !MRCI STATE OVERLAP <1.2|2.2> -0.21147372 A.U. !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.45952188 A.U. 1.16791162 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.48741783 A.U. -1.23881140 DEBYE Transition density matrix for states <2.2||1.2> saved on 7103.2 (density set 3) !MRCI STATE OVERLAP <2.2|1.2> 0.21145533 A.U. !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.32244591 A.U. 0.81952209 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.62490659 A.U. -1.58825010 DEBYE Transition density matrix for states <2.2||2.2> saved on 7103.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 0.97717228 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.12281560 A.U. 0.31214568 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.07387256 A.U. -0.18775301 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 19 3.42 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 7202 3143 6103 7003 7103 MCSCF MRCI MRCI MRCI MRCI MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL CI CI CI MULTI INT DDR CI CI CI CI CPU TIMES * 93.65 0.56 0.61 20.09 1.08 0.74 0.03 0.58 0.64 0.59 20.54 REAL TIME * 204.30 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6101.2 to file 8 Bra wavefunction restored from record 6103.2 to file 7 ?ORBITALS OF BOTH WAVE FUNCTIONS FOR TRANSITION MOMENT CALCULATION NOT IDENTICAL ORBITALS FROM BRA WAVE FUNCTION WILL BE USED Transition density matrix for states <1.2||1.2> saved on 7203.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 0.99856464 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.85370624 A.U. -2.16976270 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.41608339 A.U. -1.05750922 DEBYE Transition density matrix for states <1.2||2.2> saved on 7203.2 (density set 2) !MRCI STATE OVERLAP <1.2|2.2> 0.05335782 A.U. !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.23258801 A.U. 0.59114104 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.61581980 A.U. -1.56515530 DEBYE Transition density matrix for states <2.2||1.2> saved on 7203.2 (density set 3) !MRCI STATE OVERLAP <2.2|1.2> -0.05335853 A.U. !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.26790254 A.U. 0.68089575 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.58111047 A.U. -1.47693876 DEBYE Transition density matrix for states <2.2||2.2> saved on 7203.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 0.99856253 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.18857114 A.U. 0.47926863 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.23512528 A.U. -0.59758971 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 20 3.55 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 7202 3143 6103 7003 7103 7203 MCSCF MRCI MRCI MRCI MRCI MCSCF MRCI MRCI MRCI MRCI PROGRAMS * TOTAL CI CI CI CI MULTI INT DDR CI CI CI CPU TIMES * 94.25 0.60 0.56 0.61 20.09 1.08 0.74 0.03 0.58 0.64 0.59 REAL TIME * 205.55 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** Construct non-adiabatic coupling elements by finite difference method Orbitals at R from 3143.2 Type=DIABATIC (state averaged) Orbitals at R+dR from 2140.2 Type=NATURAL (state averaged) CENTER 3 DISPLACED BY 0.000000 -0.039976 0.001396 Delta R 0.04000000 Transition density (R|R) from 7003.2 for states 1.2 - 1.2 Transition density (R|R+DR) from 7103.2 for states 1.2 - 1.2 Transition density (R|R) from 7003.2 for states 1.2 - 2.2 Transition density (R|R+DR) from 7103.2 for states 1.2 - 2.2 CI contribution: -5.28684305 Overlap contribution: 0.02717145 Orbital contribution: -0.02490110 !Total NACME: -5.28457270 Transition density (R|R) from 7003.2 for states 2.2 - 1.2 Transition density (R|R+DR) from 7103.2 for states 2.2 - 1.2 CI contribution: 5.28638314 Overlap contribution: -0.02717145 Orbital contribution: 0.02490110 !Total NACME: 5.28411279 Transition density (R|R) from 7003.2 for states 2.2 - 2.2 Transition density (R|R+DR) from 7103.2 for states 2.2 - 2.2 STATE OVERLAP MATRIX(CI) 0.977204 -0.211474 0.211455 0.977172 ADIABATIC-DIABATIC TRANSFORMATION(CI) 0.977377 -0.211505 0.211505 0.977377 HDIAB(CI) -398.644724 0.001833 0.001833 -398.636651 STATE OVERLAP MATRIX(TOT) 0.977204 -0.211383 0.211365 0.977172 ADIABATIC-DIABATIC TRANSFORMATION(TOT) 0.977396 -0.211419 0.211419 0.977396 HDIAB(TOT) -398.644724 0.001832 0.001832 -398.636650 MIXING ANGLE(CI): -12.2106 DEGREE MIXING ANGLE(TOT): -12.2055 DEGREE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 20 3.63 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 7202 3143 6103 7003 7103 7203 MCSCF MRCI MRCI MRCI MRCI MCSCF MRCI MRCI MRCI MRCI PROGRAMS * TOTAL DDR CI CI CI CI MULTI INT DDR CI CI CPU TIMES * 94.28 0.03 0.60 0.56 0.61 20.09 1.08 0.74 0.03 0.58 0.64 REAL TIME * 205.58 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** SETTING MIX(3) = -12.20549769 DEGREE SETTING DCHI(1) = 5.22262890 DEGREE Construct non-adiabatic coupling elements by finite difference method Orbitals at R from 3141.2 Type=DIABATIC (state averaged) Orbitals at R+dR from 3142.2 Type=DIABATIC (state averaged) CENTER 3 DISPLACED BY 0.000000 0.009994 -0.000349 Orbitals at R-dR from 3143.2 Type=DIABATIC (state averaged) CENTER 3 DISPLACED BY 0.000000 -0.009994 0.000349 Delta R 0.02000000 Transition density (R|R) from 7201.2 for states 2.2 - 1.2 Transition density (R|R+DR) from 7202.2 for states 2.2 - 1.2 Transition density (R|R-DR) from 7203.2 for states 2.2 - 1.2 CI contribution: 5.23385703 Overlap contribution: 0.02679841 Orbital contribution: -0.02410795 !Total NACME: 5.23654749 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 20 3.63 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 7202 3143 6103 7003 7103 7203 MCSCF MRCI MRCI MRCI MRCI MCSCF MRCI MRCI MRCI MRCI PROGRAMS * TOTAL DDR DDR CI CI CI CI MULTI INT DDR CI CPU TIMES * 94.32 0.04 0.03 0.60 0.56 0.61 20.09 1.08 0.74 0.03 0.58 REAL TIME * 205.77 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** SETTING NACMECI(1) = 5.23654749 Mixing angles and non-adiabatic coupling matrix elements for H2S R MIXCI MIXTOT DCHI NACMECI 2.55 -15.2693 -15.2643 5.2226 5.2365 2.60 0.0000 0.0000 0.0000 0.0000 Diabatic energies for H2S, obtained from CI-vectors R E1 E2 H11CI H22CI H21CI 2.55 -398.64572746 -398.63666634 -398.64509902 -398.63729479 0.00230206 2.60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Diabatic energies for H2S, obtained from CI-vectors and orbital correction R E1 E2 H11 H22 H21 2.55 -398.64572746 -398.63666634 -398.64509942 -398.63729439 0.00230139 2.60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 DO I = 2.00000000 DO I = 2.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.76 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 6 0.85 700 1000 2100 2140 6000 3141 GEOM BASIS RHF MCSCF MRCI MCSCF PROGRAMS * TOTAL DDR DDR CI CI CI CI MULTI INT DDR CI CPU TIMES * 94.33 0.04 0.03 0.60 0.56 0.61 20.09 1.08 0.74 0.03 0.58 REAL TIME * 205.78 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** SETTING REFORB = 2140.20000000 DO J = 1.00000000 DO J = 1.00000000 SETTING R2 = 2.60000000 Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 S 16.00 0.000000000 0.000000000 0.000000000 2 H1 1.00 0.000000000 0.000000000 2.500000000 3 H2 1.00 0.000000000 2.598416150 -0.090738691 Bond lengths in Bohr (Angstrom) 1--2 2.500000000 1--3 2.600000000 (1.322943122) (1.375860847) Bond angles 2--1--3 92.00000000 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 74 NUMBER OF SYMMETRY AOS: 72 NUMBER OF CONTRACTIONS: 45 ( 33A' + 12A" ) NUMBER OF CORE ORBITALS: 5 ( 4A' + 1A" ) NUMBER OF VALENCE ORBITALS: 6 ( 5A' + 1A" ) NUCLEAR REPULSION ENERGY 12.82637840 Eigenvalues of metric 1 0.931E-03 0.118E-02 0.930E-02 0.169E-01 0.448E-01 0.476E-01 0.629E-01 0.761E-01 2 0.479E-01 0.127E+00 0.142E+00 0.503E+00 0.562E+00 0.570E+00 0.714E+00 0.737E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1.573 MB (compressed) written to integral file ( 54.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291996. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291996 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 392947. AND WROTE 220183. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.08 SEC SORT2 READ 220183. AND WROTE 291996. INTEGRALS IN 6 RECORDS. CPU TIME: 0.09 SEC, REAL TIME: 0.26 SEC FILE SIZES: FILE 1: 3.3 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 7.5 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.83 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 6 0.85 700 1000 2100 2140 6000 3141 GEOM BASIS RHF MCSCF MRCI MCSCF PROGRAMS * TOTAL INT DDR DDR CI CI CI CI MULTI INT DDR CPU TIMES * 95.08 0.74 0.04 0.03 0.60 0.56 0.61 20.09 1.08 0.74 0.03 REAL TIME * 207.40 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** 1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988) Number of closed-shell orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) State symmetry 1 Number of electrons: 8 Spin symmetry=Singlet Space symmetry=2 Number of states: 2 Number of CSFs: 40 ( 100 determinants, 225 intermediate states) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Diabatic orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 3141.2 Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length) Weight factors for state symmetry 1: 0.50000 0.50000 Number of orbital rotations 257 ( 21 Core/Active 106 Core/Virtual 0 Active/Active 130 Active/Virtual) Total number of variables = 457 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 52 10 0 -398.48376857 -398.48458694 -0.00081837 0.03541276 0.00000001 0.00060425 0.84D-01 0.67 2 19 7 0 -398.48458631 -398.48458953 -0.00000322 0.00296623 0.00000016 0.00000108 0.32D-02 1.17 3 19 4 0 -398.48458953 -398.48458953 0.00000000 0.00000175 0.00000001 0.00000011 0.53D-05 1.48 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.13D-07 First order spin density matrix for state 1.2 saved on record 3141.2 (density set 1) First order charge density matrix for state 1.2 saved on record 3141.2 (density set 2) First order spin density matrix for state 2.2 saved on record 3141.2 (density set 3) First order charge density matrix for state 2.2 saved on record 3141.2 (density set 4) Results for state 1.2 --------------------- !MC STATE 1.2 ENERGY -398.49379518 Nuclear energy 12.82637840 Kinetic energy 398.46513893 One electron energy -573.55029595 Two electron energy 162.23012237 Virial ratio 2.00007192 !MC STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.93802354 -0.49395106 a.u. 0.000000 -2.384062 -1.255416 Debye Results for state 2.2 --------------------- !MC STATE 2.2 ENERGY -398.47538388 Nuclear energy 12.82637840 Kinetic energy 398.77533123 One electron energy -575.15881810 Two electron energy 163.85705582 Virial ratio 1.99924783 !MC STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.23173222 -0.21973837 a.u. 0.000000 0.588966 -0.558483 Debye State-averaged charge density matrix saved on record 3141.2 (density set 5) !MC EXPECT. VALUE <1.2|DMY|1.2> -0.93802354 A.U. -2.38406188 DEBYE !MC MATR. ELEMENT <2.2|DMY|1.2> 0.31530290 A.U. 0.80136754 DEBYE !MC EXPECT. VALUE <2.2|DMY|2.2> 0.23173222 A.U. 0.58896597 DEBYE !MC EXPECT. VALUE <1.2|DMZ|1.2> -0.49395106 A.U. -1.25541613 DEBYE !MC MATR. ELEMENT <2.2|DMZ|1.2> -0.72002971 A.U. -1.83001311 DEBYE !MC EXPECT. VALUE <2.2|DMZ|2.2> -0.21973837 A.U. -0.55848263 DEBYE Generating diabatic active orbitals Neighboring orbitals from record 2140.2 Type=NATURAL (state averaged) CENTER 3 DISPLACED BY 0.000000 -0.099939 0.003490 Transforming all active orbitals using Jacobi rotations Diagonal elements of S(R+DR|R) for symmetry 1: 0.9999 0.9997 0.9998 0.9971 0.9989 Diagonal elements of S(R+DR|R) for symmetry 2: 1.0000 DIABATIC ORBITALS ----------------- Orb Occ Energy Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 1 3d0 1 3d2+ 1 3d1- 2 1s 2 1s 2 1s 2 2py 2 2pz 2 2py 2 2pz 3 1s 3 1s 3 1s 3 2py 3 2pz 3 2py 3 2pz 1.1 2.00000 -92.092324 1.000058 0.000421 0.001252 -0.002662 -0.000490 0.000049 0.000053 0.000046 0.000062 -0.000596 -0.000706 -0.000067 -0.000076 0.000019 -0.000018 -0.000009 -0.000114 0.000153 0.000018 0.000096 0.001189 0.000070 0.000009 0.000049 -0.000008 -0.000497 0.000098 0.000925 0.000062 0.000034 0.000008 -0.000410 0.000002 2.1 2.00000 -9.090600 0.001045 1.007485 0.008811 -0.048411 -0.007976 0.005199 0.005425 0.004778 0.005230 -0.012109 -0.013858 -0.001093 -0.001203 0.000392 -0.000421 -0.000051 -0.001961 0.002712 0.000376 0.000597 0.022313 0.000864 0.000149 0.000859 -0.000095 -0.008687 0.000531 0.018049 0.000843 0.000715 0.000129 -0.007383 0.000079 3.1 2.00000 -6.770042 0.000032 -0.001187 0.002715 -0.001529 -0.000207 -0.552198 0.833669 -0.000423 -0.000323 0.000615 -0.001167 -0.000075 0.000009 0.000656 0.000311 0.000100 -0.000769 -0.000285 -0.000124 0.001884 0.000762 -0.000209 -0.000056 -0.000389 0.000026 -0.000366 -0.000695 -0.000594 0.000215 0.000120 0.000036 0.000192 0.000067 4.1 2.00000 -6.769119 0.000115 -0.005517 0.012378 -0.005138 -0.000488 0.833596 0.552069 -0.002483 -0.002911 -0.000472 -0.000533 -0.000099 -0.000138 -0.000041 -0.000287 0.000481 -0.000224 0.000451 -0.000568 0.001560 0.000243 0.000020 -0.000029 -0.000430 0.000262 -0.000303 0.002071 -0.000206 -0.000057 -0.000471 -0.000036 -0.000171 0.000259 5.1 1.99876 -1.045788 0.001911 0.020859 0.982514 -0.053590 0.019361 -0.010402 -0.011487 -0.007156 -0.011991 -0.006141 -0.019267 0.000991 0.000898 0.003418 -0.006491 -0.001219 -0.003942 -0.001853 -0.006826 0.231011 -0.137689 -0.003976 -0.000069 -0.024086 0.004177 0.008549 0.213014 -0.143287 -0.002394 -0.022086 0.000840 0.015224 0.004059 6.1 1.99429 -0.655947 0.000296 0.001365 0.000715 -0.024310 -0.012480 0.006782 -0.007764 -0.536510 0.553372 0.069576 -0.092357 0.008449 -0.012375 0.067909 0.037941 0.002141 0.011874 0.008969 -0.000565 0.496147 -0.185566 0.035288 -0.006568 -0.023502 0.004262 0.004479 -0.477351 0.192898 -0.021680 0.022498 0.005266 -0.009134 -0.003044 7.1 1.99376 -0.595002 0.000003 -0.011346 -0.204818 -0.084239 -0.013363 -0.002454 -0.003532 0.606688 0.584507 -0.057312 -0.081593 0.011094 0.006749 0.020629 -0.032006 0.012346 0.002983 -0.015853 0.016916 0.402717 -0.134191 0.001156 0.008223 -0.020492 -0.005369 -0.004884 0.386436 -0.155453 -0.003332 -0.019554 0.008337 0.007310 -0.005104 8.1 0.51004 0.036546 0.000412 0.003270 0.020233 -0.034608 -0.078257 0.005740 -0.004713 0.427417 -0.390294 0.267472 -0.296473 0.449520 -0.486760 0.140846 0.083797 0.007718 0.047000 0.034074 0.000747 0.403111 0.598175 1.004984 0.013683 0.008757 0.038216 -0.032643 -0.476039 -0.579886 -0.887199 -0.010181 -0.011203 0.012568 -0.033834 9.1 0.50315 0.002891 -0.001208 -0.018599 -0.351319 -0.284834 -0.514991 -0.005454 -0.004701 -0.235287 -0.215783 -0.090236 -0.105424 -0.081251 -0.144275 0.003285 0.000812 -0.007468 0.006884 -0.009438 -0.010138 0.138816 0.305562 0.710147 -0.004026 0.015608 0.002748 0.027488 0.168664 0.247615 0.545322 0.015936 -0.003901 0.036982 0.003071 1 2px 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 1 3d2- 1 3d1+ 2 2px 2 2px 3 2px 3 2px 1.2 2.00000 -6.771083 1.000148 0.001530 -0.001866 0.000208 0.000378 0.000399 -0.000356 -0.000378 -0.000026 0.000345 -0.000026 0.000310 2.2 1.00000 -0.298371 0.004954 1.049584 -0.041828 0.005714 0.014275 0.015544 0.024988 0.025909 0.013452 -0.021604 0.012226 -0.020095 Diabatic orbital dump (state averaged) at molpro section 3141.2 (Orbital set 2) CI vector --------- 222+0 - 0.1596407 -0.6867939 222-0 + -0.1596407 0.6867939 2220+ - -0.6845912 -0.1582371 2220- + 0.6845912 0.1582371 TOTAL ENERGIES -398.49379518 -398.47538388 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 6 0.85 700 1000 2100 2140 6000 3141 GEOM BASIS RHF MCSCF MRCI MCSCF PROGRAMS * TOTAL MULTI INT DDR DDR CI CI CI CI MULTI INT CPU TIMES * 96.90 1.82 0.74 0.04 0.03 0.60 0.56 0.61 20.09 1.08 0.74 REAL TIME * 211.79 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** SETTING REFORB = 3141.20000000 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 2 Roots: 1 2 Number of reference states: 2 Roots: 1 2 Reference symmetry: 2 Singlet Maximum shell inside CICON 6 Maximum number of shells reduced from 6 to 5 Maximum number of spin couplings: 14 Reference space: 30 conf 40 CSFs N elec internal: 90 conf 105 CSFs N-1 el internal: 126 conf 210 CSFs N-2 el internal: 96 conf 269 CSFs Number of electrons in valence space: 8 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) Molecular orbitals read from record 3141.2 Type=MCSCF/DIABATIC (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -398.49379518 2 -398.47538388 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.28D-03 Number of N-2 electron functions: 70 Number of N-1 electron functions: 210 Number of internal configurations: 40 Number of singly external configurations: 3430 Number of doubly external configurations: 21870 Total number of contracted configurations: 25340 Total number of uncontracted configurations: 84674 Diagonal Coupling coefficients finished. Storage: 19993 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 1 passes. Storage: 20228 words, CPU-time: 0.00 seconds. ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.00000000 0.00000000 -398.49379518 0.00000000 -0.14673584 0.36D-01 0.35D-01 0.16 1 2 2 1.00000000 0.00000000 -398.47538388 0.00000000 -0.15589569 0.38D-01 0.38D-01 0.16 2 1 1 1.07440341 -0.14927148 -398.64306665 -0.14927148 -0.00473638 0.14D-02 0.11D-02 2.45 2 2 2 1.07643308 -0.15576384 -398.63114772 -0.15576384 -0.00517779 0.13D-02 0.12D-02 2.45 3 1 1 1.07831209 -0.15468538 -398.64848055 -0.00541390 -0.00040547 0.98D-04 0.11D-03 4.78 3 2 2 1.08069618 -0.16169626 -398.63708014 -0.00593242 -0.00042388 0.94D-04 0.12D-03 4.78 4 1 1 1.08070626 -0.15522904 -398.64902422 -0.00054366 -0.00005478 0.18D-04 0.14D-04 7.09 4 2 2 1.08300106 -0.16225253 -398.63763641 -0.00055627 -0.00005013 0.14D-04 0.13D-04 7.09 5 1 1 1.08121872 -0.15530741 -398.64910258 -0.00007836 -0.00000930 0.37D-05 0.21D-05 9.43 5 2 2 1.08340614 -0.16232170 -398.63770558 -0.00006917 -0.00000767 0.26D-05 0.19D-05 9.43 6 1 1 1.08127131 -0.15531982 -398.64911500 -0.00001242 -0.00000160 0.60D-06 0.38D-06 11.74 6 2 2 1.08342282 -0.16233206 -398.63771594 -0.00001036 -0.00000130 0.47D-06 0.32D-06 11.74 7 1 1 1.08135328 -0.15532185 -398.64911702 -0.00000202 -0.00000031 0.14D-06 0.71D-07 14.06 7 2 2 1.08348340 -0.16233371 -398.63771759 -0.00000165 -0.00000026 0.11D-06 0.62D-07 14.06 8 1 1 1.08139062 -0.15532225 -398.64911743 -0.00000040 -0.00000007 0.30D-07 0.15D-07 16.38 8 2 2 1.08350918 -0.16233404 -398.63771792 -0.00000033 -0.00000006 0.27D-07 0.13D-07 16.38 9 1 1 1.08140299 -0.15532234 -398.64911751 -0.00000009 -0.00000001 0.67D-08 0.33D-08 18.72 9 2 2 1.08351571 -0.16233411 -398.63771799 -0.00000007 -0.00000001 0.66D-08 0.29D-08 18.72 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 0.2% S 0.1% 3.0% P 1.0% 11.1% 40.6% Initialization: 0.7% Other: 43.3% Total CPU: 18.7 seconds ===================================== Wavefunction saved on 6101.2 Reference coefficients greater than 0.0500000 --------------------------------------------- 222+0- -0.4482887 0.8461936 2220+- 0.8458588 0.4470428 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 0.92975233 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.06973913 0.00000000 -0.00936365 Singles 0.03680749 -0.05167684 -0.04961495 Pairs 0.05027247 -0.10364549 -0.09634374 Total 1.15681909 -0.15532234 -0.15532234 --------------------------------------------------- Reference energy -398.49379518 Nuclear energy 12.82637840 Kinetic energy 398.69955137 One electron energy -573.91242268 Two electron energy 162.43692677 Virial quotient -0.99987350 Correlation energy -0.15532234 !MRCI STATE 1.2 ENERGY -398.64911751 Cluster corrected energies -398.66176122 (Davidson) -398.66176122 (externals) -398.65898932 (Pople) -398.65898932 (externals) !MRCI STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.88762492 -0.10683451 a.u. 0.000000 -2.255970 -0.271528 Debye RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 0.92832025 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.07094986 0.00000000 -0.00992560 Singles 0.03707386 -0.05140988 -0.04949187 Pairs 0.05236728 -0.11092424 -0.10291664 Total 1.16039099 -0.16233411 -0.16233411 --------------------------------------------------- Reference energy -398.47538388 Nuclear energy 12.82637840 Kinetic energy 398.70690482 One electron energy -574.51208189 Two electron energy 163.04798550 Virial quotient -0.99982647 Correlation energy -0.16233411 !MRCI STATE 2.2 ENERGY -398.63771799 Cluster corrected energies -398.65127544 (Davidson) -398.65127544 (externals) -398.64831411 (Pople) -398.64831411 (externals) !MRCI STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.24271060 -0.55501998 a.u. 0.000000 0.616868 -1.410628 Debye !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.00828722 A.U. 0.02106264 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.58228629 A.U. -1.47992718 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 7 1.30 700 1000 2100 2140 6000 3141 6101 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI PROGRAMS * TOTAL CI MULTI INT DDR DDR CI CI CI CI MULTI CPU TIMES * 115.83 18.93 1.82 0.74 0.04 0.03 0.60 0.56 0.61 20.09 1.08 REAL TIME * 252.47 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** SETTING EADIA(1) = -398.64911751 AU SETTING EADIA(2) = -398.63771799 AU SETTING E1(2) = -398.64911751 AU SETTING E2(2) = -398.63771799 AU 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6101.2 to file 8 Bra wavefunction restored from record 6101.2 to file 7 Transition density matrix for states <1.2||1.2> saved on 7001.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.88762492 A.U. -2.25596974 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.10683451 A.U. -0.27152846 DEBYE Transition density matrix for states <1.2||2.2> saved on 7001.2 (density set 2) !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.00828722 A.U. 0.02106264 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.58228629 A.U. -1.47992718 DEBYE Transition density matrix for states <2.2||1.2> saved on 7001.2 (density set 3) !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.00828722 A.U. 0.02106264 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.58228629 A.U. -1.47992718 DEBYE Transition density matrix for states <2.2||2.2> saved on 7001.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.24271060 A.U. 0.61686840 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.55501998 A.U. -1.41062769 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 8 1.40 700 1000 2100 2140 6000 3141 6101 7001 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI PROGRAMS * TOTAL CI CI MULTI INT DDR DDR CI CI CI CI CPU TIMES * 116.39 0.56 18.93 1.82 0.74 0.04 0.03 0.60 0.56 0.61 20.09 REAL TIME * 253.71 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6000.2 to file 8 Bra wavefunction restored from record 6101.2 to file 7 ?ORBITALS OF BOTH WAVE FUNCTIONS FOR TRANSITION MOMENT CALCULATION NOT IDENTICAL ORBITALS FROM BRA WAVE FUNCTION WILL BE USED Transition density matrix for states <1.2||1.2> saved on 7101.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 0.88305923 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.78136563 A.U. -1.98590326 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.36242500 A.U. -0.92113213 DEBYE Transition density matrix for states <1.2||2.2> saved on 7101.2 (density set 2) !MRCI STATE OVERLAP <1.2|2.2> -0.46702356 A.U. !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.43669155 A.U. 1.10988651 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.47027733 A.U. -1.19524747 DEBYE Transition density matrix for states <2.2||1.2> saved on 7101.2 (density set 3) !MRCI STATE OVERLAP <2.2|1.2> 0.46694830 A.U. !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.15181026 A.U. 0.38583791 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.77772599 A.U. -1.97665283 DEBYE Transition density matrix for states <2.2||2.2> saved on 7101.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 0.88284829 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.23827876 A.U. 0.60560454 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.22036346 A.U. -0.56007136 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 1.53 700 1000 2100 2140 6000 3141 6101 7001 7101 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL CI CI CI MULTI INT DDR DDR CI CI CI CPU TIMES * 116.97 0.57 0.56 18.93 1.82 0.74 0.04 0.03 0.60 0.56 0.61 REAL TIME * 255.26 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6101.2 to file 8 Bra wavefunction restored from record 6101.2 to file 7 Transition density matrix for states <1.2||1.2> saved on 7201.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.88762492 A.U. -2.25596974 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.10683451 A.U. -0.27152846 DEBYE Transition density matrix for states <1.2||2.2> saved on 7201.2 (density set 2) !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.00828722 A.U. 0.02106264 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.58228629 A.U. -1.47992718 DEBYE Transition density matrix for states <2.2||1.2> saved on 7201.2 (density set 3) !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.00828722 A.U. 0.02106264 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.58228629 A.U. -1.47992718 DEBYE Transition density matrix for states <2.2||2.2> saved on 7201.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.24271060 A.U. 0.61686840 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.55501998 A.U. -1.41062769 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 10 1.66 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI PROGRAMS * TOTAL CI CI CI CI MULTI INT DDR DDR CI CI CPU TIMES * 117.55 0.58 0.57 0.56 18.93 1.82 0.74 0.04 0.03 0.60 0.56 REAL TIME * 256.70 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** Construct non-adiabatic coupling elements by finite difference method Orbitals at R from 3141.2 Type=DIABATIC (state averaged) Orbitals at R+dR from 2140.2 Type=NATURAL (state averaged) CENTER 3 DISPLACED BY 0.000000 -0.099939 0.003490 Delta R 0.10000000 Transition density (R|R) from 7001.2 for states 1.2 - 1.2 Transition density (R|R+DR) from 7101.2 for states 1.2 - 1.2 Transition density (R|R) from 7001.2 for states 1.2 - 2.2 Transition density (R|R+DR) from 7101.2 for states 1.2 - 2.2 CI contribution: -4.67023556 Overlap contribution: 0.02727062 Orbital contribution: -0.02788452 !Total NACME: -4.67084946 Transition density (R|R) from 7001.2 for states 2.2 - 1.2 Transition density (R|R+DR) from 7101.2 for states 2.2 - 1.2 CI contribution: 4.66948299 Overlap contribution: -0.02727062 Orbital contribution: 0.02788452 !Total NACME: 4.67009689 Transition density (R|R) from 7001.2 for states 2.2 - 2.2 Transition density (R|R+DR) from 7101.2 for states 2.2 - 2.2 STATE OVERLAP MATRIX(CI) 0.883059 -0.467024 0.466948 0.882848 ADIABATIC-DIABATIC TRANSFORMATION(CI) 0.883978 -0.467528 0.467528 0.883978 HDIAB(CI) -398.646626 0.004711 0.004711 -398.640210 STATE OVERLAP MATRIX(TOT) 0.883059 -0.467085 0.467010 0.882848 ADIABATIC-DIABATIC TRANSFORMATION(TOT) 0.883953 -0.467576 0.467576 0.883953 HDIAB(TOT) -398.646625 0.004712 0.004712 -398.640210 MIXING ANGLE(CI): -27.8739 DEGREE MIXING ANGLE(TOT): -27.8771 DEGREE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 10 1.73 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI PROGRAMS * TOTAL DDR CI CI CI CI MULTI INT DDR DDR CI CPU TIMES * 117.58 0.03 0.58 0.57 0.56 18.93 1.82 0.74 0.04 0.03 0.60 REAL TIME * 256.73 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** SETTING MIXCI(2) = -27.87394164 DEGREE SETTING H11CI(2) = -398.64662578 AU SETTING H21CI(2) = 0.00471124 AU SETTING H22CI(2) = -398.64020973 AU SETTING MIXTOT(2) = -27.87705447 DEGREE SETTING H11(2) = -398.64662527 AU SETTING H21(2) = 0.00471159 AU SETTING H22(2) = -398.64021024 AU SETTING MIX(1) = -27.87705447 DEGREE DO J = 2.00000000 DO J = 2.00000000 SETTING R2 = 2.61000000 Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 S 16.00 0.000000000 0.000000000 0.000000000 2 H1 1.00 0.000000000 0.000000000 2.500000000 3 H2 1.00 0.000000000 2.608410059 -0.091087686 Bond lengths in Bohr (Angstrom) 1--2 2.500000000 1--3 2.610000000 (1.322943122) (1.381152620) Bond angles 2--1--3 92.00000000 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 74 NUMBER OF SYMMETRY AOS: 72 NUMBER OF CONTRACTIONS: 45 ( 33A' + 12A" ) NUMBER OF CORE ORBITALS: 5 ( 4A' + 1A" ) NUMBER OF VALENCE ORBITALS: 6 ( 5A' + 1A" ) NUCLEAR REPULSION ENERGY 12.80225711 Eigenvalues of metric 1 0.934E-03 0.120E-02 0.931E-02 0.170E-01 0.449E-01 0.478E-01 0.629E-01 0.764E-01 2 0.481E-01 0.127E+00 0.142E+00 0.503E+00 0.562E+00 0.571E+00 0.714E+00 0.740E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1.573 MB (compressed) written to integral file ( 54.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291996. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291996 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 392947. AND WROTE 220185. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.24 SEC SORT2 READ 220185. AND WROTE 291996. INTEGRALS IN 6 RECORDS. CPU TIME: 0.08 SEC, REAL TIME: 0.13 SEC FILE SIZES: FILE 1: 3.3 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 7.5 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.83 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 10 1.73 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI PROGRAMS * TOTAL INT DDR CI CI CI CI MULTI INT DDR DDR CPU TIMES * 118.32 0.74 0.03 0.58 0.57 0.56 18.93 1.82 0.74 0.04 0.03 REAL TIME * 258.56 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** 1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988) Number of closed-shell orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) State symmetry 1 Number of electrons: 8 Spin symmetry=Singlet Space symmetry=2 Number of states: 2 Number of CSFs: 40 ( 100 determinants, 225 intermediate states) Molecular orbitals read from record 3141.2 Type=MCSCF/DIABATIC (state averaged) Diabatic orbitals read from record 3141.2 Type=MCSCF/DIABATIC (state averaged) Wavefunction dump at record 3142.2 Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length) Weight factors for state symmetry 1: 0.50000 0.50000 Number of orbital rotations 257 ( 21 Core/Active 106 Core/Virtual 0 Active/Active 130 Active/Virtual) Total number of variables = 457 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 19 10 0 -398.48493102 -398.48493946 -0.00000845 0.00340195 0.00000007 0.00000061 0.81D-02 0.54 2 19 4 0 -398.48493947 -398.48493947 0.00000000 0.00000524 0.00000005 0.00000039 0.18D-04 0.87 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.47D-07 First order spin density matrix for state 1.2 saved on record 3142.2 (density set 1) First order charge density matrix for state 1.2 saved on record 3142.2 (density set 2) First order spin density matrix for state 2.2 saved on record 3142.2 (density set 3) First order charge density matrix for state 2.2 saved on record 3142.2 (density set 4) Results for state 1.2 --------------------- !MC STATE 1.2 ENERGY -398.49419064 Nuclear energy 12.80225711 Kinetic energy 398.47400334 One electron energy -573.55885965 Two electron energy 162.26241191 Virial ratio 2.00005066 !MC STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.94477184 -0.45680919 a.u. 0.000000 -2.401213 -1.161017 Debye Results for state 2.2 --------------------- !MC STATE 2.2 ENERGY -398.47568831 Nuclear energy 12.80225711 Kinetic energy 398.75976000 One electron energy -575.07648708 Two electron energy 163.79854167 Virial ratio 1.99928761 !MC STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.24265251 -0.25870508 a.u. 0.000000 0.616721 -0.657520 Debye State-averaged charge density matrix saved on record 3142.2 (density set 5) !MC EXPECT. VALUE <1.2|DMY|1.2> -0.94477184 A.U. -2.40121322 DEBYE !MC MATR. ELEMENT <2.2|DMY|1.2> 0.28975516 A.U. 0.73643592 DEBYE !MC EXPECT. VALUE <2.2|DMY|2.2> 0.24265251 A.U. 0.61672076 DEBYE !MC EXPECT. VALUE <1.2|DMZ|1.2> -0.45680919 A.U. -1.16101709 DEBYE !MC MATR. ELEMENT <2.2|DMZ|1.2> -0.72975926 A.U. -1.85474153 DEBYE !MC EXPECT. VALUE <2.2|DMZ|2.2> -0.25870508 A.U. -0.65751965 DEBYE Generating diabatic active orbitals Neighboring orbitals from record 3141.2 Type=DIABATIC (state averaged) CENTER 3 DISPLACED BY 0.000000 -0.009994 0.000349 Transforming all active orbitals using Jacobi rotations Diagonal elements of S(R+DR|R) for symmetry 1: 1.0000 1.0000 1.0000 1.0000 1.0000 Diagonal elements of S(R+DR|R) for symmetry 2: 1.0000 DIABATIC ORBITALS ----------------- Orb Occ Energy Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 1 3d0 1 3d2+ 1 3d1- 2 1s 2 1s 2 1s 2 2py 2 2pz 2 2py 2 2pz 3 1s 3 1s 3 1s 3 2py 3 2pz 3 2py 3 2pz 1.1 2.00000 -92.091870 1.000058 0.000420 0.001251 -0.002651 -0.000487 0.000049 0.000054 0.000044 0.000062 -0.000587 -0.000711 -0.000066 -0.000077 0.000019 -0.000017 -0.000009 -0.000116 0.000151 0.000018 0.000096 0.001197 0.000070 0.000009 0.000049 -0.000007 -0.000500 0.000098 0.000907 0.000061 0.000033 0.000008 -0.000405 0.000002 2.1 2.00000 -9.090109 0.001042 1.007466 0.008737 -0.048216 -0.007917 0.005158 0.005424 0.004732 0.005250 -0.011957 -0.013931 -0.001078 -0.001204 0.000401 -0.000411 -0.000050 -0.001990 0.002690 0.000370 0.000601 0.022424 0.000856 0.000150 0.000861 -0.000088 -0.008732 0.000523 0.017744 0.000832 0.000703 0.000131 -0.007295 0.000074 3.1 2.00000 -6.769548 0.000034 -0.001291 0.002943 -0.001654 -0.000223 -0.538282 0.842719 -0.000457 -0.000334 0.000584 -0.001178 -0.000077 0.000007 0.000657 0.000304 0.000106 -0.000768 -0.000272 -0.000132 0.001943 0.000750 -0.000206 -0.000056 -0.000398 0.000031 -0.000370 -0.000648 -0.000575 0.000212 0.000107 0.000035 0.000182 0.000071 4.1 2.00000 -6.768622 0.000113 -0.005474 0.012256 -0.005051 -0.000472 0.842650 0.538154 -0.002427 -0.002899 -0.000446 -0.000523 -0.000094 -0.000137 -0.000053 -0.000294 0.000478 -0.000221 0.000443 -0.000562 0.001513 0.000252 0.000020 -0.000027 -0.000422 0.000258 -0.000303 0.002066 -0.000239 -0.000062 -0.000465 -0.000036 -0.000158 0.000254 5.1 1.99874 -1.044852 0.001888 0.020760 0.982423 -0.052460 0.019741 -0.010259 -0.011474 -0.006658 -0.011978 -0.005139 -0.019433 0.001031 0.000956 0.003401 -0.006519 -0.001208 -0.004227 -0.002192 -0.006732 0.230983 -0.137434 -0.004265 -0.000082 -0.024088 0.004079 0.008395 0.211276 -0.143218 -0.002486 -0.021896 0.000833 0.015592 0.003996 6.1 1.99412 -0.654675 0.000324 0.001487 0.000717 -0.026378 -0.013567 0.006729 -0.007785 -0.536688 0.553285 0.067335 -0.091887 0.008053 -0.012293 0.067713 0.037688 0.002071 0.012246 0.009365 -0.000649 0.496050 -0.185953 0.035646 -0.006579 -0.023510 0.004284 0.004765 -0.475359 0.193699 -0.020814 0.022398 0.005224 -0.009788 -0.002961 7.1 1.99360 -0.594103 -0.000014 -0.011428 -0.204770 -0.082640 -0.012548 -0.002394 -0.003586 0.606710 0.584356 -0.055289 -0.082059 0.011454 0.006765 0.020786 -0.031812 0.012293 0.002662 -0.016185 0.016893 0.402890 -0.133474 0.000731 0.008223 -0.020495 -0.005403 -0.005252 0.384988 -0.156443 -0.004072 -0.019492 0.008276 0.008065 -0.005111 8.1 0.51025 0.036271 0.000444 0.003530 0.021998 -0.037421 -0.085031 0.005856 -0.004717 0.431221 -0.389122 0.263798 -0.294277 0.443038 -0.481931 0.140015 0.083541 0.007881 0.046909 0.034588 0.000609 0.400376 0.593140 0.999575 0.013758 0.008742 0.038352 -0.032342 -0.480917 -0.573684 -0.870462 -0.010244 -0.011070 0.010704 -0.033424 9.1 0.50329 0.002997 -0.001209 -0.018643 -0.352364 -0.284532 -0.512457 -0.005524 -0.004728 -0.237458 -0.216953 -0.089566 -0.106447 -0.077906 -0.147513 0.003673 0.000866 -0.007553 0.007149 -0.009500 -0.010052 0.140578 0.308602 0.715283 -0.004091 0.015611 0.002457 0.027714 0.173494 0.245268 0.533794 0.015987 -0.003902 0.037871 0.002906 1 2px 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 1 3d2- 1 3d1+ 2 2px 2 2px 3 2px 3 2px 1.2 2.00000 -6.770592 1.000148 0.001529 -0.001862 0.000208 0.000374 0.000398 -0.000352 -0.000378 -0.000026 0.000344 -0.000026 0.000306 2.2 1.00000 -0.297952 0.004917 1.049209 -0.041564 0.005857 0.014058 0.015502 0.024794 0.025898 0.013464 -0.021588 0.012115 -0.019928 Diabatic orbital dump (state averaged) at molpro section 3142.2 (Orbital set 2) CI vector --------- 222+0 - 0.1767391 -0.6824790 222-0 + -0.1767391 0.6824790 2220- + 0.6803551 0.1751761 2220+ - -0.6803551 -0.1751761 TOTAL ENERGIES -398.49419064 -398.47568831 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 11 1.79 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 MCSCF PROGRAMS * TOTAL MULTI INT DDR CI CI CI CI MULTI INT DDR CPU TIMES * 119.54 1.22 0.74 0.03 0.58 0.57 0.56 18.93 1.82 0.74 0.04 REAL TIME * 261.38 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** SETTING REFORB = 3141.20000000 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 2 Roots: 1 2 Number of reference states: 2 Roots: 1 2 Reference symmetry: 2 Singlet Maximum shell inside CICON 6 Maximum number of shells reduced from 6 to 5 Maximum number of spin couplings: 14 Reference space: 30 conf 40 CSFs N elec internal: 90 conf 105 CSFs N-1 el internal: 126 conf 210 CSFs N-2 el internal: 96 conf 269 CSFs Number of electrons in valence space: 8 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) Molecular orbitals read from record 3142.2 Type=MCSCF/DIABATIC (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -398.49419064 2 -398.47568831 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.28D-03 Number of N-2 electron functions: 70 Number of N-1 electron functions: 210 Number of internal configurations: 40 Number of singly external configurations: 3430 Number of doubly external configurations: 21870 Total number of contracted configurations: 25340 Total number of uncontracted configurations: 84674 Diagonal Coupling coefficients finished. Storage: 19993 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 1 passes. Storage: 20228 words, CPU-time: 0.00 seconds. ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.00000000 0.00000000 -398.49419064 0.00000000 -0.14707241 0.37D-01 0.36D-01 0.17 1 2 2 1.00000000 0.00000000 -398.47568831 0.00000000 -0.15571410 0.38D-01 0.38D-01 0.17 2 1 1 1.07467111 -0.14956256 -398.64375320 -0.14956256 -0.00476785 0.14D-02 0.11D-02 2.52 2 2 2 1.07637828 -0.15552852 -398.63121683 -0.15552852 -0.00515616 0.13D-02 0.12D-02 2.52 3 1 1 1.07861246 -0.15501399 -398.64920463 -0.00545143 -0.00040716 0.99D-04 0.11D-03 4.84 3 2 2 1.08060279 -0.16143372 -398.63712203 -0.00590520 -0.00042269 0.94D-04 0.12D-03 4.84 4 1 1 1.08100520 -0.15555851 -398.64974915 -0.00054452 -0.00005444 0.18D-04 0.14D-04 7.23 4 2 2 1.08291318 -0.16198938 -398.63767769 -0.00055566 -0.00005052 0.15D-04 0.13D-04 7.23 5 1 1 1.08150888 -0.15563603 -398.64982667 -0.00007752 -0.00000917 0.36D-05 0.21D-05 9.60 5 2 2 1.08332644 -0.16205939 -398.63774770 -0.00007001 -0.00000784 0.27D-05 0.19D-05 9.60 6 1 1 1.08155787 -0.15564827 -398.64983891 -0.00001224 -0.00000158 0.59D-06 0.37D-06 11.88 6 2 2 1.08334541 -0.16206998 -398.63775829 -0.00001059 -0.00000134 0.49D-06 0.33D-06 11.88 7 1 1 1.08163805 -0.15565027 -398.64984091 -0.00000200 -0.00000031 0.14D-06 0.70D-07 14.14 7 2 2 1.08340815 -0.16207169 -398.63775999 -0.00000170 -0.00000027 0.12D-06 0.64D-07 14.14 8 1 1 1.08167450 -0.15565067 -398.64984130 -0.00000040 -0.00000007 0.30D-07 0.15D-07 16.47 8 2 2 1.08343517 -0.16207203 -398.63776034 -0.00000035 -0.00000006 0.28D-07 0.13D-07 16.47 9 1 1 1.08168648 -0.15565075 -398.64984139 -0.00000009 -0.00000001 0.66D-08 0.33D-08 18.77 9 2 2 1.08344212 -0.16207211 -398.63776042 -0.00000008 -0.00000001 0.70D-08 0.30D-08 18.77 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 0.1% S 0.2% 3.2% P 0.9% 11.1% 39.9% Initialization: 0.7% Other: 44.0% Total CPU: 18.8 seconds ===================================== Wavefunction saved on 6102.2 Reference coefficients greater than 0.0500000 --------------------------------------------- 222+0- -0.4758025 0.8308301 2220+- 0.8306222 0.4744464 Energy contributions of internal configurations for state 1 ----------------------------------------------------------- NUMBER NORM ECORR1 OCCUPATION 79 0.05950415 -1.04630337 222101 80 0.00383778 1.02288562 222011 Energy contributions of internal configurations for state 2 ----------------------------------------------------------- NUMBER NORM ECORR1 OCCUPATION 79 0.00400302 1.04819085 222101 80 0.06000168 -1.04163064 222011 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 0.92766812 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.07426972 0.00000000 -0.00994829 Singles 0.03710090 -0.05177466 -0.04952662 Pairs 0.05065242 -0.10387609 -0.09617584 Total 1.16202304 -0.15565075 -0.15565075 --------------------------------------------------- Reference energy -398.49419064 Nuclear energy 12.80225711 Kinetic energy 398.70231702 One electron energy -573.92847464 Two electron energy 162.47637615 Virial quotient -0.99986838 Correlation energy -0.15565075 !MRCI STATE 1.2 ENERGY -398.64984139 Cluster corrected energies -398.66255595 (Davidson) -398.66255595 (externals) -398.65976989 (Pople) -398.65976989 (externals) !MRCI STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.88239403 -0.06665464 a.u. 0.000000 -2.242675 -0.169408 Debye RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 0.92636381 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.07555128 0.00000000 -0.01050784 Singles 0.03735696 -0.05159354 -0.04947218 Pairs 0.05238932 -0.11047857 -0.10209209 Total 1.16529756 -0.16207211 -0.16207211 --------------------------------------------------- Reference energy -398.47568831 Nuclear energy 12.80225711 Kinetic energy 398.69643340 One electron energy -574.41941829 Two electron energy 162.97940077 Virial quotient -0.99985284 Correlation energy -0.16207211 !MRCI STATE 2.2 ENERGY -398.63776042 Cluster corrected energies -398.65128406 (Davidson) -398.65128406 (externals) -398.64832973 (Pople) -398.64832973 (externals) !MRCI STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.24150957 -0.59712505 a.u. 0.000000 0.613816 -1.517641 Debye !MRCI MATR. ELEMENT <2.2|DMY|1.2> -0.02311807 A.U. -0.05875642 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.56811212 A.U. -1.44390240 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 12 2.25 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 MCSCF MRCI PROGRAMS * TOTAL CI MULTI INT DDR CI CI CI CI MULTI INT CPU TIMES * 138.50 18.96 1.22 0.74 0.03 0.58 0.57 0.56 18.93 1.82 0.74 REAL TIME * 303.38 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** SETTING EADIA(1) = -398.64984139 AU SETTING EADIA(2) = -398.63776042 AU 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6102.2 to file 8 Bra wavefunction restored from record 6102.2 to file 7 Transition density matrix for states <1.2||1.2> saved on 7002.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.88239403 A.U. -2.24267503 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.06665464 A.U. -0.16940810 DEBYE Transition density matrix for states <1.2||2.2> saved on 7002.2 (density set 2) !MRCI MATR. ELEMENT <1.2|DMY|2.2> -0.02311807 A.U. -0.05875642 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.56811212 A.U. -1.44390240 DEBYE Transition density matrix for states <2.2||1.2> saved on 7002.2 (density set 3) !MRCI MATR. ELEMENT <2.2|DMY|1.2> -0.02311807 A.U. -0.05875642 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.56811212 A.U. -1.44390240 DEBYE Transition density matrix for states <2.2||2.2> saved on 7002.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.24150957 A.U. 0.61381588 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.59712505 A.U. -1.51764108 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 13 2.35 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 MCSCF MRCI MRCI PROGRAMS * TOTAL CI CI MULTI INT DDR CI CI CI CI MULTI CPU TIMES * 139.07 0.57 18.96 1.22 0.74 0.03 0.58 0.57 0.56 18.93 1.82 REAL TIME * 304.80 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6000.2 to file 8 Bra wavefunction restored from record 6102.2 to file 7 ?ORBITALS OF BOTH WAVE FUNCTIONS FOR TRANSITION MOMENT CALCULATION NOT IDENTICAL ORBITALS FROM BRA WAVE FUNCTION WILL BE USED Transition density matrix for states <1.2||1.2> saved on 7102.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 0.86707796 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.77898273 A.U. -1.97984692 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.33505601 A.U. -0.85157166 DEBYE Transition density matrix for states <1.2||2.2> saved on 7102.2 (density set 2) !MRCI STATE OVERLAP <1.2|2.2> -0.49564049 A.U. !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.43279333 A.U. 1.09997887 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.46608923 A.U. -1.18460307 DEBYE Transition density matrix for states <2.2||1.2> saved on 7102.2 (density set 3) !MRCI STATE OVERLAP <2.2|1.2> 0.49555420 A.U. !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.13423570 A.U. 0.34117077 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.79326199 A.U. -2.01613881 DEBYE Transition density matrix for states <2.2||2.2> saved on 7102.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 0.86682185 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.25195538 A.U. 0.64036476 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.23887055 A.U. -0.60710861 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 14 2.48 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL CI CI CI MULTI INT DDR CI CI CI CI CPU TIMES * 139.71 0.63 0.57 18.96 1.22 0.74 0.03 0.58 0.57 0.56 18.93 REAL TIME * 306.06 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6101.2 to file 8 Bra wavefunction restored from record 6102.2 to file 7 ?ORBITALS OF BOTH WAVE FUNCTIONS FOR TRANSITION MOMENT CALCULATION NOT IDENTICAL ORBITALS FROM BRA WAVE FUNCTION WILL BE USED Transition density matrix for states <1.2||1.2> saved on 7202.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 0.99945138 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.88315119 A.U. -2.24459939 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.08467718 A.U. -0.21521382 DEBYE Transition density matrix for states <1.2||2.2> saved on 7202.2 (density set 2) !MRCI STATE OVERLAP <1.2|2.2> -0.03281649 A.U. !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.00715876 A.U. 0.01819456 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.56597960 A.U. -1.43848242 DEBYE Transition density matrix for states <2.2||1.2> saved on 7202.2 (density set 3) !MRCI STATE OVERLAP <2.2|1.2> 0.03281658 A.U. !MRCI MATR. ELEMENT <2.2|DMY|1.2> -0.01342342 A.U. -0.03411670 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.58762594 A.U. -1.49349832 DEBYE Transition density matrix for states <2.2||2.2> saved on 7202.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 0.99944921 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.24607224 A.U. 0.62541229 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.57864598 A.U. -1.47067505 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 15 2.60 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 7202 MCSCF MRCI MRCI MRCI MRCI PROGRAMS * TOTAL CI CI CI CI MULTI INT DDR CI CI CI CPU TIMES * 140.30 0.59 0.63 0.57 18.96 1.22 0.74 0.03 0.58 0.57 0.56 REAL TIME * 307.18 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** Construct non-adiabatic coupling elements by finite difference method Orbitals at R from 3142.2 Type=DIABATIC (state averaged) Orbitals at R+dR from 2140.2 Type=NATURAL (state averaged) CENTER 3 DISPLACED BY 0.000000 -0.109933 0.003839 Delta R 0.11000000 Transition density (R|R) from 7002.2 for states 1.2 - 1.2 Transition density (R|R+DR) from 7102.2 for states 1.2 - 1.2 Transition density (R|R) from 7002.2 for states 1.2 - 2.2 Transition density (R|R+DR) from 7102.2 for states 1.2 - 2.2 CI contribution: -4.50582259 Overlap contribution: 0.02729195 Orbital contribution: -0.02834119 !Total NACME: -4.50687183 Transition density (R|R) from 7002.2 for states 2.2 - 1.2 Transition density (R|R+DR) from 7102.2 for states 2.2 - 1.2 CI contribution: 4.50503822 Overlap contribution: -0.02729195 Orbital contribution: 0.02834119 !Total NACME: 4.50608746 Transition density (R|R) from 7002.2 for states 2.2 - 2.2 Transition density (R|R+DR) from 7102.2 for states 2.2 - 2.2 STATE OVERLAP MATRIX(CI) 0.867078 -0.495640 0.495554 0.866822 ADIABATIC-DIABATIC TRANSFORMATION(CI) 0.868158 -0.496288 0.496288 0.868158 HDIAB(CI) -398.646866 0.005205 0.005205 -398.640736 STATE OVERLAP MATRIX(TOT) 0.867078 -0.495756 0.495670 0.866822 ADIABATIC-DIABATIC TRANSFORMATION(TOT) 0.868108 -0.496375 0.496375 0.868108 HDIAB(TOT) -398.646865 0.005206 0.005206 -398.640737 MIXING ANGLE(CI): -29.7547 DEGREE MIXING ANGLE(TOT): -29.7605 DEGREE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 15 2.68 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 7202 MCSCF MRCI MRCI MRCI MRCI PROGRAMS * TOTAL DDR CI CI CI CI MULTI INT DDR CI CI CPU TIMES * 140.33 0.03 0.59 0.63 0.57 18.96 1.22 0.74 0.03 0.58 0.57 REAL TIME * 307.34 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** SETTING MIX(2) = -29.76046357 DEGREE DO J = 3.00000000 DO J = 3.00000000 SETTING R2 = 2.59000000 Recomputing integrals since geometry changed 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 S 16.00 0.000000000 0.000000000 0.000000000 2 H1 1.00 0.000000000 0.000000000 2.500000000 3 H2 1.00 0.000000000 2.588422242 -0.090389696 Bond lengths in Bohr (Angstrom) 1--2 2.500000000 1--3 2.590000000 (1.322943122) (1.370569075) Bond angles 2--1--3 92.00000000 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 74 NUMBER OF SYMMETRY AOS: 72 NUMBER OF CONTRACTIONS: 45 ( 33A' + 12A" ) NUMBER OF CORE ORBITALS: 5 ( 4A' + 1A" ) NUMBER OF VALENCE ORBITALS: 6 ( 5A' + 1A" ) NUCLEAR REPULSION ENERGY 12.85068299 Eigenvalues of metric 1 0.928E-03 0.116E-02 0.929E-02 0.168E-01 0.447E-01 0.474E-01 0.628E-01 0.758E-01 2 0.478E-01 0.126E+00 0.141E+00 0.504E+00 0.562E+00 0.569E+00 0.714E+00 0.735E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1.573 MB (compressed) written to integral file ( 54.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 291996. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 291996 RECORD LENGTH: 524288 Memory used in sort: 0.85 MW SORT1 READ 392947. AND WROTE 220183. INTEGRALS IN 1 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.09 SEC SORT2 READ 220183. AND WROTE 291996. INTEGRALS IN 6 RECORDS. CPU TIME: 0.07 SEC, REAL TIME: 0.26 SEC FILE SIZES: FILE 1: 3.3 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 7.5 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.83 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 15 2.68 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 7202 MCSCF MRCI MRCI MRCI MRCI PROGRAMS * TOTAL INT DDR CI CI CI CI MULTI INT DDR CI CPU TIMES * 141.08 0.74 0.03 0.59 0.63 0.57 18.96 1.22 0.74 0.03 0.58 REAL TIME * 308.67 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** 1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988) Number of closed-shell orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) State symmetry 1 Number of electrons: 8 Spin symmetry=Singlet Space symmetry=2 Number of states: 2 Number of CSFs: 40 ( 100 determinants, 225 intermediate states) Molecular orbitals read from record 3141.2 Type=MCSCF/DIABATIC (state averaged) Diabatic orbitals read from record 3141.2 Type=MCSCF/DIABATIC (state averaged) Wavefunction dump at record 3143.2 Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length) Weight factors for state symmetry 1: 0.50000 0.50000 Number of orbital rotations 257 ( 21 Core/Active 106 Core/Virtual 0 Active/Active 130 Active/Virtual) Total number of variables = 457 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 19 10 0 -398.48421429 -398.48422278 -0.00000848 0.00342862 0.00000005 0.00000054 0.81D-02 0.48 2 19 4 0 -398.48422277 -398.48422277 0.00000000 0.00000526 0.00000004 0.00000037 0.18D-04 0.79 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.43D-07 First order spin density matrix for state 1.2 saved on record 3143.2 (density set 1) First order charge density matrix for state 1.2 saved on record 3143.2 (density set 2) First order spin density matrix for state 2.2 saved on record 3143.2 (density set 3) First order charge density matrix for state 2.2 saved on record 3143.2 (density set 4) Results for state 1.2 --------------------- !MC STATE 1.2 ENERGY -398.49340607 Nuclear energy 12.85068299 Kinetic energy 398.45740210 One electron energy -573.54560204 Two electron energy 162.20151298 Virial ratio 2.00009036 !MC STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.92988901 -0.53033991 a.u. 0.000000 -2.363387 -1.347901 Debye Results for state 2.2 --------------------- !MC STATE 2.2 ENERGY -398.47503946 Nuclear energy 12.85068299 Kinetic energy 398.79006500 One electron energy -575.23794160 Two electron energy 163.91221915 Virial ratio 1.99921005 !MC STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.21982160 -0.18165275 a.u. 0.000000 0.558694 -0.461685 Debye State-averaged charge density matrix saved on record 3143.2 (density set 5) !MC EXPECT. VALUE <1.2|DMY|1.2> -0.92988901 A.U. -2.36338731 DEBYE !MC MATR. ELEMENT <2.2|DMY|1.2> 0.34049043 A.U. 0.86538366 DEBYE !MC EXPECT. VALUE <2.2|DMY|2.2> 0.21982160 A.U. 0.55869419 DEBYE !MC EXPECT. VALUE <1.2|DMZ|1.2> -0.53033991 A.U. -1.34790130 DEBYE !MC MATR. ELEMENT <2.2|DMZ|1.2> -0.70835652 A.U. -1.80034477 DEBYE !MC EXPECT. VALUE <2.2|DMZ|2.2> -0.18165275 A.U. -0.46168498 DEBYE Generating diabatic active orbitals Neighboring orbitals from record 3141.2 Type=DIABATIC (state averaged) CENTER 3 DISPLACED BY 0.000000 0.009994 -0.000349 Transforming all active orbitals using Jacobi rotations Diagonal elements of S(R+DR|R) for symmetry 1: 1.0000 1.0000 1.0000 1.0000 1.0000 Diagonal elements of S(R+DR|R) for symmetry 2: 1.0000 DIABATIC ORBITALS ----------------- Orb Occ Energy Coefficients 1 1s 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 1 3d0 1 3d2+ 1 3d1- 2 1s 2 1s 2 1s 2 2py 2 2pz 2 2py 2 2pz 3 1s 3 1s 3 1s 3 2py 3 2pz 3 2py 3 2pz 1.1 2.00000 -92.092772 1.000058 0.000422 0.001254 -0.002672 -0.000494 0.000050 0.000053 0.000047 0.000062 -0.000605 -0.000701 -0.000068 -0.000076 0.000018 -0.000018 -0.000009 -0.000113 0.000154 0.000019 0.000096 0.001182 0.000071 0.000009 0.000049 -0.000008 -0.000494 0.000098 0.000943 0.000063 0.000035 0.000008 -0.000416 0.000002 2.1 2.00000 -9.091087 0.001047 1.007504 0.008885 -0.048610 -0.008035 0.005240 0.005426 0.004825 0.005210 -0.012261 -0.013786 -0.001107 -0.001202 0.000383 -0.000431 -0.000052 -0.001933 0.002733 0.000382 0.000593 0.022203 0.000871 0.000149 0.000856 -0.000102 -0.008643 0.000539 0.018357 0.000853 0.000727 0.000128 -0.007472 0.000083 3.1 2.00000 -6.770533 0.000029 -0.001081 0.002478 -0.001400 -0.000191 -0.566263 0.824182 -0.000386 -0.000310 0.000649 -0.001156 -0.000072 0.000012 0.000656 0.000318 0.000094 -0.000770 -0.000299 -0.000117 0.001824 0.000775 -0.000211 -0.000056 -0.000379 0.000022 -0.000362 -0.000743 -0.000616 0.000218 0.000134 0.000037 0.000202 0.000063 4.1 2.00000 -6.769611 0.000116 -0.005557 0.012495 -0.005223 -0.000505 0.824105 0.566135 -0.002540 -0.002922 -0.000497 -0.000544 -0.000103 -0.000139 -0.000029 -0.000280 0.000484 -0.000228 0.000459 -0.000575 0.001606 0.000234 0.000019 -0.000030 -0.000438 0.000265 -0.000303 0.002073 -0.000171 -0.000052 -0.000476 -0.000036 -0.000184 0.000263 5.1 1.99878 -1.046729 0.001934 0.020957 0.982605 -0.054755 0.018968 -0.010547 -0.011499 -0.007662 -0.012003 -0.007171 -0.019092 0.000947 0.000840 0.003434 -0.006462 -0.001229 -0.003651 -0.001507 -0.006920 0.231038 -0.137962 -0.003686 -0.000056 -0.024085 0.004276 0.008710 0.214767 -0.143308 -0.002294 -0.022276 0.000847 0.014840 0.004124 6.1 1.99446 -0.657220 0.000267 0.001241 0.000700 -0.022178 -0.011366 0.006835 -0.007744 -0.536339 0.553457 0.071855 -0.092834 0.008856 -0.012463 0.068105 0.038192 0.002211 0.011498 0.008565 -0.000479 0.496247 -0.185163 0.034935 -0.006558 -0.023494 0.004239 0.004191 -0.479343 0.192027 -0.022575 0.022600 0.005307 -0.008461 -0.003127 7.1 1.99392 -0.595900 0.000021 -0.011263 -0.204855 -0.085890 -0.014201 -0.002515 -0.003479 0.606675 0.584660 -0.059366 -0.081117 0.010726 0.006736 0.020471 -0.032199 0.012399 0.003307 -0.015514 0.016938 0.402541 -0.134924 0.001579 0.008223 -0.020489 -0.005335 -0.004511 0.387882 -0.154403 -0.002569 -0.019615 0.008398 0.006538 -0.005096 8.1 0.50984 0.036814 0.000377 0.002997 0.018415 -0.031683 -0.071287 0.005622 -0.004708 0.423569 -0.391456 0.271212 -0.298675 0.456043 -0.491583 0.141659 0.084037 0.007553 0.047067 0.033519 0.000882 0.405828 0.603247 1.010383 0.013606 0.008773 0.038078 -0.032948 -0.471191 -0.586227 -0.904025 -0.010116 -0.011337 0.014499 -0.034247 9.1 0.50301 0.002782 -0.001207 -0.018551 -0.350256 -0.285171 -0.517617 -0.005382 -0.004674 -0.233087 -0.214631 -0.090929 -0.104392 -0.084629 -0.141034 0.002905 0.000765 -0.007382 0.006631 -0.009355 -0.010223 0.137070 0.302502 0.705028 -0.003960 0.015604 0.003038 0.027269 0.163865 0.250014 0.556858 0.015886 -0.003899 0.036048 0.003236 1 2px 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 1 3d2- 1 3d1+ 2 2px 2 2px 3 2px 3 2px 1.2 2.00000 -6.771570 1.000148 0.001531 -0.001871 0.000207 0.000381 0.000399 -0.000359 -0.000379 -0.000027 0.000345 -0.000026 0.000313 2.2 1.00000 -0.298790 0.004991 1.049960 -0.042093 0.005571 0.014491 0.015585 0.025180 0.025918 0.013440 -0.021620 0.012337 -0.020262 Diabatic orbital dump (state averaged) at molpro section 3143.2 (Orbital set 2) CI vector --------- 222+0 - 0.1424833 -0.6906657 222-0 + -0.1424833 0.6906657 2220- + 0.6883921 0.1412372 2220+ - -0.6883921 -0.1412372 TOTAL ENERGIES -398.49340607 -398.47503946 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 16 2.74 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 7202 3143 MCSCF MRCI MRCI MRCI MRCI MCSCF PROGRAMS * TOTAL MULTI INT DDR CI CI CI CI MULTI INT DDR CPU TIMES * 142.18 1.10 0.74 0.03 0.59 0.63 0.57 18.96 1.22 0.74 0.03 REAL TIME * 311.43 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** SETTING REFORB = 3141.20000000 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 2 Roots: 1 2 Number of reference states: 2 Roots: 1 2 Reference symmetry: 2 Singlet Maximum shell inside CICON 6 Maximum number of shells reduced from 6 to 5 Maximum number of spin couplings: 14 Reference space: 30 conf 40 CSFs N elec internal: 90 conf 105 CSFs N-1 el internal: 126 conf 210 CSFs N-2 el internal: 96 conf 269 CSFs Number of electrons in valence space: 8 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 4 1 ) Number of active orbitals: 6 ( 5 1 ) Number of external orbitals: 34 ( 24 10 ) Molecular orbitals read from record 3143.2 Type=MCSCF/DIABATIC (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -398.49340607 2 -398.47503946 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.28D-03 Number of N-2 electron functions: 70 Number of N-1 electron functions: 210 Number of internal configurations: 40 Number of singly external configurations: 3430 Number of doubly external configurations: 21870 Total number of contracted configurations: 25340 Total number of uncontracted configurations: 84674 Diagonal Coupling coefficients finished. Storage: 19993 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 1 passes. Storage: 20228 words, CPU-time: 0.00 seconds. ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.00000000 0.00000000 -398.49340607 0.00000000 -0.14640975 0.36D-01 0.35D-01 0.18 1 2 2 1.00000000 0.00000000 -398.47503946 0.00000000 -0.15606429 0.38D-01 0.39D-01 0.18 2 1 1 1.07413035 -0.14898634 -398.64239241 -0.14898634 -0.00470422 0.14D-02 0.11D-02 2.54 2 2 2 1.07649315 -0.15599082 -398.63103028 -0.15599082 -0.00519897 0.13D-02 0.12D-02 2.54 3 1 1 1.07800139 -0.15436124 -398.64776732 -0.00537491 -0.00040346 0.98D-04 0.11D-03 4.88 3 2 2 1.08079932 -0.16194989 -398.63698935 -0.00595907 -0.00042495 0.94D-04 0.12D-03 4.88 4 1 1 1.08039730 -0.15490358 -398.64830966 -0.00054234 -0.00005508 0.19D-04 0.14D-04 7.23 4 2 2 1.08309781 -0.16250649 -398.63754595 -0.00055660 -0.00004967 0.14D-04 0.13D-04 7.23 5 1 1 1.08091976 -0.15498274 -398.64838882 -0.00007916 -0.00000942 0.37D-05 0.21D-05 9.61 5 2 2 1.08349381 -0.16257470 -398.63761416 -0.00006822 -0.00000749 0.25D-05 0.19D-05 9.61 6 1 1 1.08097646 -0.15499533 -398.64840140 -0.00001259 -0.00000162 0.61D-06 0.38D-06 11.96 6 2 2 1.08350791 -0.16258481 -398.63762427 -0.00001011 -0.00000125 0.45D-06 0.32D-06 11.96 7 1 1 1.08106030 -0.15499738 -398.64840346 -0.00000205 -0.00000032 0.14D-06 0.71D-07 14.29 7 2 2 1.08356613 -0.16258640 -398.63762586 -0.00000159 -0.00000025 0.10D-06 0.59D-07 14.29 8 1 1 1.08109857 -0.15499779 -398.64840386 -0.00000041 -0.00000007 0.31D-07 0.15D-07 16.64 8 2 2 1.08359057 -0.16258672 -398.63762618 -0.00000032 -0.00000005 0.26D-07 0.12D-07 16.64 9 1 1 1.08111136 -0.15499788 -398.64840395 -0.00000009 -0.00000002 0.68D-08 0.34D-08 18.92 9 2 2 1.08359665 -0.16258679 -398.63762625 -0.00000007 -0.00000001 0.62D-08 0.27D-08 18.92 10 1 1 1.08111913 -0.15499790 -398.64840397 -0.00000002 0.00000000 0.14D-08 0.75D-09 20.29 10 2 2 1.08359758 -0.16258679 -398.63762625 0.00000000 -0.00000001 0.56D-08 0.26D-08 20.29 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 0.3% S 0.4% 3.2% P 1.2% 11.2% 40.4% Initialization: 0.7% Other: 42.5% Total CPU: 20.3 seconds ===================================== Wavefunction saved on 6103.2 Reference coefficients greater than 0.0500000 --------------------------------------------- 222+0- -0.4171218 0.8621736 2220+- 0.8617151 0.4159880 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 0.93265780 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.06336360 0.00000000 -0.00854300 Singles 0.03646289 -0.05157938 -0.04978213 Pairs 0.04979624 -0.10341852 -0.09667276 Total 1.14962273 -0.15499790 -0.15499790 --------------------------------------------------- Reference energy -398.49340607 Nuclear energy 12.85068299 Kinetic energy 398.69676105 One electron energy -573.89409022 Two electron energy 162.39500326 Virial quotient -0.99987871 Correlation energy -0.15499790 !MRCI STATE 1.2 ENERGY -398.64840397 Cluster corrected energies -398.66097727 (Davidson) -398.66097727 (externals) -398.65821945 (Pople) -398.65821945 (externals) !MRCI STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.89010539 -0.15198505 a.u. 0.000000 -2.262274 -0.386282 Debye RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 0.93110379 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.06447578 0.00000000 -0.00908820 Singles 0.03672564 -0.05122396 -0.04958685 Pairs 0.05226196 -0.11136283 -0.10391173 Total 1.15346338 -0.16258679 -0.16258679 --------------------------------------------------- Reference energy -398.47503946 Nuclear energy 12.85068299 Kinetic energy 398.71768595 One electron energy -574.60781427 Two electron energy 163.11950503 Virial quotient -0.99979921 Correlation energy -0.16258679 !MRCI STATE 2.2 ENERGY -398.63762625 Cluster corrected energies -398.65121811 (Davidson) -398.65121811 (externals) -398.64824969 (Pople) -398.64824969 (externals) !MRCI STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.24192185 -0.50784992 a.u. 0.000000 0.614864 -1.290741 Debye !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.04425814 A.U. 0.11248561 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.59474108 A.U. -1.51158204 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 17 3.19 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 7202 3143 6103 MCSCF MRCI MRCI MRCI MRCI MCSCF MRCI PROGRAMS * TOTAL CI MULTI INT DDR CI CI CI CI MULTI INT CPU TIMES * 162.68 20.50 1.10 0.74 0.03 0.59 0.63 0.57 18.96 1.22 0.74 REAL TIME * 353.65 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** SETTING EADIA(1) = -398.64840397 AU SETTING EADIA(2) = -398.63762625 AU 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6103.2 to file 8 Bra wavefunction restored from record 6103.2 to file 7 Transition density matrix for states <1.2||1.2> saved on 7003.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.89010539 A.U. -2.26227405 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.15198505 A.U. -0.38628216 DEBYE Transition density matrix for states <1.2||2.2> saved on 7003.2 (density set 2) !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.04425814 A.U. 0.11248561 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.59474108 A.U. -1.51158204 DEBYE Transition density matrix for states <2.2||1.2> saved on 7003.2 (density set 3) !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.04425814 A.U. 0.11248561 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.59474108 A.U. -1.51158204 DEBYE Transition density matrix for states <2.2||2.2> saved on 7003.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 1.00000000 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.24192185 A.U. 0.61486373 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.50784992 A.U. -1.29074120 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 18 3.30 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 7202 3143 6103 7003 MCSCF MRCI MRCI MRCI MRCI MCSCF MRCI MRCI PROGRAMS * TOTAL CI CI MULTI INT DDR CI CI CI CI MULTI CPU TIMES * 163.29 0.61 20.50 1.10 0.74 0.03 0.59 0.63 0.57 18.96 1.22 REAL TIME * 355.20 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6000.2 to file 8 Bra wavefunction restored from record 6103.2 to file 7 ?ORBITALS OF BOTH WAVE FUNCTIONS FOR TRANSITION MOMENT CALCULATION NOT IDENTICAL ORBITALS FROM BRA WAVE FUNCTION WILL BE USED Transition density matrix for states <1.2||1.2> saved on 7103.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 0.89967980 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.78229278 A.U. -1.98825970 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.39188130 A.U. -0.99599767 DEBYE Transition density matrix for states <1.2||2.2> saved on 7103.2 (density set 2) !MRCI STATE OVERLAP <1.2|2.2> -0.43458766 A.U. !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.44079043 A.U. 1.12030415 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.47442721 A.U. -1.20579472 DEBYE Transition density matrix for states <2.2||1.2> saved on 7103.2 (density set 3) !MRCI STATE OVERLAP <2.2|1.2> 0.43452271 A.U. !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.17266903 A.U. 0.43885216 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.75981315 A.U. -1.93112591 DEBYE Transition density matrix for states <2.2||2.2> saved on 7103.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 0.89950963 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.22299318 A.U. 0.56675501 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.20013415 A.U. -0.50865695 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 19 3.42 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 7202 3143 6103 7003 7103 MCSCF MRCI MRCI MRCI MRCI MCSCF MRCI MRCI MRCI PROGRAMS * TOTAL CI CI CI MULTI INT DDR CI CI CI CI CPU TIMES * 163.89 0.60 0.61 20.50 1.10 0.74 0.03 0.59 0.63 0.57 18.96 REAL TIME * 356.60 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Transition moment calculation ============================= Ket wavefunction restored from record 6101.2 to file 8 Bra wavefunction restored from record 6103.2 to file 7 ?ORBITALS OF BOTH WAVE FUNCTIONS FOR TRANSITION MOMENT CALCULATION NOT IDENTICAL ORBITALS FROM BRA WAVE FUNCTION WILL BE USED Transition density matrix for states <1.2||1.2> saved on 7203.2 (density set 1) !MRCI STATE OVERLAP <1.2|1.2> 0.99932421 A.U. !MRCI EXPECT. VALUE <1.2|DMY|1.2> -0.89096462 A.U. -2.26445786 DEBYE !MRCI EXPECT. VALUE <1.2|DMZ|1.2> -0.13083433 A.U. -0.33252592 DEBYE Transition density matrix for states <1.2||2.2> saved on 7203.2 (density set 2) !MRCI STATE OVERLAP <1.2|2.2> 0.03647997 A.U. !MRCI MATR. ELEMENT <1.2|DMY|2.2> 0.01015922 A.U. 0.02582048 DEBYE !MRCI MATR. ELEMENT <1.2|DMZ|2.2> -0.59951969 A.U. -1.52372726 DEBYE Transition density matrix for states <2.2||1.2> saved on 7203.2 (density set 3) !MRCI STATE OVERLAP <2.2|1.2> -0.03647998 A.U. !MRCI MATR. ELEMENT <2.2|DMY|1.2> 0.03365759 A.U. 0.08554345 DEBYE !MRCI MATR. ELEMENT <2.2|DMZ|1.2> -0.57563240 A.U. -1.46301580 DEBYE Transition density matrix for states <2.2||2.2> saved on 7203.2 (density set 4) !MRCI STATE OVERLAP <2.2|2.2> 0.99932208 A.U. !MRCI EXPECT. VALUE <2.2|DMY|2.2> 0.23955296 A.U. 0.60884300 DEBYE !MRCI EXPECT. VALUE <2.2|DMZ|2.2> -0.52878238 A.U. -1.34394273 DEBYE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 20 3.55 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 7202 3143 6103 7003 7103 7203 MCSCF MRCI MRCI MRCI MRCI MCSCF MRCI MRCI MRCI MRCI PROGRAMS * TOTAL CI CI CI CI MULTI INT DDR CI CI CI CPU TIMES * 164.47 0.58 0.60 0.61 20.50 1.10 0.74 0.03 0.59 0.63 0.57 REAL TIME * 357.84 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** Construct non-adiabatic coupling elements by finite difference method Orbitals at R from 3143.2 Type=DIABATIC (state averaged) Orbitals at R+dR from 2140.2 Type=NATURAL (state averaged) CENTER 3 DISPLACED BY 0.000000 -0.089945 0.003141 Delta R 0.09000000 Transition density (R|R) from 7003.2 for states 1.2 - 1.2 Transition density (R|R+DR) from 7103.2 for states 1.2 - 1.2 Transition density (R|R) from 7003.2 for states 1.2 - 2.2 Transition density (R|R+DR) from 7103.2 for states 1.2 - 2.2 CI contribution: -4.82875176 Overlap contribution: 0.02723685 Orbital contribution: -0.02738463 !Total NACME: -4.82889953 Transition density (R|R) from 7003.2 for states 2.2 - 1.2 Transition density (R|R+DR) from 7103.2 for states 2.2 - 1.2 CI contribution: 4.82803006 Overlap contribution: -0.02723685 Orbital contribution: 0.02738463 !Total NACME: 4.82817783 Transition density (R|R) from 7003.2 for states 2.2 - 2.2 Transition density (R|R+DR) from 7103.2 for states 2.2 - 2.2 STATE OVERLAP MATRIX(CI) 0.899680 -0.434588 0.434523 0.899510 ADIABATIC-DIABATIC TRANSFORMATION(CI) 0.900447 -0.434967 0.434967 0.900447 HDIAB(CI) -398.646365 0.004221 0.004221 -398.639665 STATE OVERLAP MATRIX(TOT) 0.899680 -0.434601 0.434536 0.899510 ADIABATIC-DIABATIC TRANSFORMATION(TOT) 0.900441 -0.434977 0.434977 0.900441 HDIAB(TOT) -398.646365 0.004221 0.004221 -398.639665 MIXING ANGLE(CI): -25.7832 DEGREE MIXING ANGLE(TOT): -25.7839 DEGREE ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 20 3.63 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 7202 3143 6103 7003 7103 7203 MCSCF MRCI MRCI MRCI MRCI MCSCF MRCI MRCI MRCI MRCI PROGRAMS * TOTAL DDR CI CI CI CI MULTI INT DDR CI CI CPU TIMES * 164.51 0.03 0.58 0.60 0.61 20.50 1.10 0.74 0.03 0.59 0.63 REAL TIME * 357.88 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** SETTING MIX(3) = -25.78385966 DEGREE SETTING DCHI(2) = 3.47024156 DEGREE Construct non-adiabatic coupling elements by finite difference method Orbitals at R from 3141.2 Type=DIABATIC (state averaged) Orbitals at R+dR from 3142.2 Type=DIABATIC (state averaged) CENTER 3 DISPLACED BY 0.000000 0.009994 -0.000349 Orbitals at R-dR from 3143.2 Type=DIABATIC (state averaged) CENTER 3 DISPLACED BY 0.000000 -0.009994 0.000349 Delta R 0.02000000 Transition density (R|R) from 7201.2 for states 2.2 - 1.2 Transition density (R|R+DR) from 7202.2 for states 2.2 - 1.2 Transition density (R|R-DR) from 7203.2 for states 2.2 - 1.2 CI contribution: 3.47849750 Overlap contribution: 0.02655112 Orbital contribution: -0.02561756 !Total NACME: 3.47943107 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 3.75 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 1700(1) OPER 2 20 3.63 700 1000 2100 2140 6000 3141 6101 7001 7101 7201 GEOM BASIS RHF MCSCF MRCI MCSCF MRCI MRCI MRCI MRCI 3142 6102 7002 7102 7202 3143 6103 7003 7103 7203 MCSCF MRCI MRCI MRCI MRCI MCSCF MRCI MRCI MRCI MRCI PROGRAMS * TOTAL DDR DDR CI CI CI CI MULTI INT DDR CI CPU TIMES * 164.55 0.04 0.03 0.58 0.60 0.61 20.50 1.10 0.74 0.03 0.59 REAL TIME * 358.52 SEC DISK USED * 11.91 MB ********************************************************************************************************************************** SETTING NACMECI(2) = 3.47943107 Mixing angles and non-adiabatic coupling matrix elements for H2S R MIXCI MIXTOT DCHI NACMECI 2.55 -15.2693 -15.2643 5.2226 5.2365 2.60 -27.8739 -27.8771 3.4702 3.4794 Diabatic energies for H2S, obtained from CI-vectors R E1 E2 H11CI H22CI H21CI 2.55 -398.64572746 -398.63666634 -398.64509902 -398.63729479 0.00230206 2.60 -398.64911751 -398.63771799 -398.64662578 -398.64020973 0.00471124 Diabatic energies for H2S, obtained from CI-vectors and orbital correction R E1 E2 H11 H22 H21 2.55 -398.64572746 -398.63666634 -398.64509942 -398.63729439 0.00230139 2.60 -398.64911751 -398.63771799 -398.64662527 -398.64021024 0.00471159 MRCI MRCI MULTI MULTI MRCI MRCI MULTI MULTI MRCI MRCI -398.63762625 -398.64840397 -398.47503946 -398.49340607 -398.63776042 -398.64984139 -398.47568831 -398.49419064 -398.63771799 -398.64911751 ********************************************************************************************************************************** Variable memory released