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 diabatic A" states basis=VDZ !use cc-pVDZ basis set geometry={x; !use Cs symmetry planeyz; !fix orientation of the molecule noorient !dont allow automatic reorientation s;h1,s,r1;h2,s,r2,h1,theta} !Z-matrix geometry input gprint,orbitals,civector !global print options text,reference calculation for C2V theta=92.12,r1=2.3,r2=2.3 !reference geometry hf;occ,7,2;wf,18,1; !scf calculation for ground state multi;occ,9,2;closed,4,1; !define active and inactive spaces wf,18,2;state,2; !two A" states (1B1 and 1A2 in C2v) orbital,2140.2 !save orbitals to 2140.2 reforb=2140.2 text,calculations at displaced geometries rd=[2.4,2.5,2.6] !define a range of bond distances do i=1,#rd !loop over displaced geometries r2=rd(i) !set r2 to current distance multi;occ,9,2;closed,4,1; !same wavefunction definition as at reference geom. wf,18,2;state,2; orbital,2141.2 !save new orbitals to record diab,reforb !compute diabatic orbitals using reference orbitals !stored on record reforb reforb=2141.2 !set variable reforb to the new orbitals. 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 DIABATIC A" STATES Linux-2.4.19-4GB/tcpc6(i686) 32 bit version DATE: 22-Feb-03 TIME: 00:51:41 ********************************************************************************************************************************** Patch level: 0 Modules: almlof bench cfit develop direct dmscf doc docdev lccsd local lx mpp ********************************************************************************************************************************** SETTING BASIS = VDZ *** reference calculation for C2V SETTING THETA = 92.12000000 SETTING R1 = 2.30000000 SETTING R2 = 2.30000000 Variable memory set to 8000000 words, buffer space 230000 words Using spherical harmonics Library entry S S cc-pVDZ selected for orbital group 1 Library entry S P cc-pVDZ selected for orbital group 1 Library entry S D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ selected for orbital group 2 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 2.300000000 3 H2 1.00 0.000000000 2.298425746 -0.085082837 Bond lengths in Bohr (Angstrom) 1--2 2.300000000 1--3 2.300000000 (1.217107673) (1.217107673) Bond angles 2--1--3 92.12000000 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 56 NUMBER OF SYMMETRY AOS: 55 NUMBER OF CONTRACTIONS: 28 ( 21A' + 7A" ) NUMBER OF CORE ORBITALS: 5 ( 4A' + 1A" ) NUMBER OF VALENCE ORBITALS: 6 ( 5A' + 1A" ) NUCLEAR REPULSION ENERGY 14.21494781 Eigenvalues of metric 1 0.132E-01 0.332E-01 0.471E-01 0.788E-01 0.949E-01 0.997E-01 0.128E+00 0.437E+00 2 0.103E+00 0.522E+00 0.589E+00 0.100E+01 0.125E+01 0.139E+01 0.215E+01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 0.262 MB (compressed) written to integral file (100.0%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 46606. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 46606 RECORD LENGTH: 524288 Memory used in sort: 0.60 MW SORT1 READ 58838. AND WROTE 33862. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.04 SEC SORT2 READ 33862. AND WROTE 46606. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.18 SEC FILE SIZES: FILE 1: 2.0 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 6.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1.87 600 500 700 960 900 950 970 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 * 0.38 0.26 REAL TIME * 0.98 SEC DISK USED * 6.49 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 9+ 9- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) 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 -398.65580484 333.224018 0.000000 0.618093 0.595636 0 2 0.000D+00 0.125D-01 -398.67271092 332.223761 0.000000 0.332440 0.320361 1 3 0.319D-01 0.365D-02 -398.67412358 332.531886 0.000000 0.380529 0.366703 2 4 0.569D-02 0.111D-02 -398.67434604 332.470923 0.000000 0.371579 0.358079 3 5 0.272D-02 0.166D-03 -398.67435054 332.480115 0.000000 0.370480 0.357020 4 6 0.388D-03 0.245D-04 -398.67435062 332.476992 0.000000 0.370415 0.356957 5 7 0.572D-04 0.547D-05 -398.67435063 332.477346 0.000000 0.370349 0.356893 6 8 0.223D-04 0.680D-06 -398.67435063 332.477322 0.000000 0.370337 0.356882 6 9 0.254D-05 0.852D-07 -398.67435063 332.477323 0.000000 0.370336 0.356880 0 Final occupancy: 7 2 !RHF STATE 1.1 ENERGY -398.67435063 Nuclear energy 14.21494781 One-electron energy -579.12796000 Two-electron energy 166.23866156 Virial quotient -0.99901574 !RHF STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.37033572 0.35688034 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 2 1s 2 1s 2 2py 2 2pz 3 1s 3 1s 3 2py 3 2pz 1.1 2 -91.9439 -220.6949 1.000013 0.000132 0.000263 -0.000353 0.000064 0.000062 0.000098 0.000095 -0.000118 -0.000114 0.000020 -0.000035 -0.000005 -0.000127 0.000186 0.000001 0.000081 -0.000127 0.000186 0.000081 -0.000002 2.1 2 -8.9543 -40.2688 0.000343 1.002749 0.008135 -0.010800 0.005572 0.005370 0.003284 0.003165 -0.003889 -0.003747 0.000350 -0.000603 -0.000040 -0.001522 0.004072 -0.000026 0.000961 -0.001522 0.004072 0.000960 -0.000062 3.1 2 -6.6367 -37.1860 0.000000 0.000000 0.000000 0.000000 -0.693983 0.720148 -0.001229 0.001275 0.001436 -0.001490 0.000631 0.000365 0.000027 0.000623 -0.000013 -0.000025 -0.000253 -0.000623 0.000013 0.000254 0.000016 4.1 2 -6.6355 -37.1875 0.000062 -0.006308 0.003689 -0.003805 0.720026 0.693866 0.000030 0.000029 -0.000823 -0.000794 0.000083 -0.000176 0.000439 0.001344 -0.000232 -0.000102 -0.000399 0.001344 -0.000232 -0.000402 -0.000087 5.1 2 -1.0169 -11.5001 -0.000352 -0.012011 0.828588 -0.105714 -0.012874 -0.012407 0.104224 0.100438 -0.047751 -0.046016 0.005470 -0.009496 0.000292 0.371787 -0.162388 0.002362 -0.032521 0.371787 -0.162388 -0.032412 0.003563 6.1 2 -0.6208 -9.5488 0.000000 0.000000 0.000000 0.000000 0.014708 -0.015263 -0.481241 0.499385 0.115457 -0.119810 0.075692 0.043701 0.003235 0.563383 -0.165052 -0.008599 -0.025545 -0.563383 0.165052 0.025846 0.007648 7.1 2 -0.5039 -9.7865 0.002381 0.009663 -0.382725 -0.195738 -0.010523 -0.010140 0.557342 0.537092 -0.050276 -0.048449 0.019114 -0.034017 0.012304 0.358175 -0.111268 0.011286 -0.013371 0.358175 -0.111268 -0.012945 0.011773 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 2 2px 3 2px 1.2 2 -6.6319 -37.1816 0.999893 -0.002331 0.001075 0.000240 0.000231 0.000059 0.000059 2.2 2 -0.3814 -9.5351 -0.005379 0.934774 0.058588 0.016846 0.016234 0.023146 0.023146 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1.87 600 500 700 960 900 950 970 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 0.18 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL HF-SCF INT CPU TIMES * 0.45 0.07 0.26 REAL TIME * 1.06 SEC DISK USED * 6.49 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: 17 ( 12 5 ) 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 1.1) 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 139 ( 21 Core/Active 53 Core/Virtual 0 Active/Active 65 Active/Virtual) Total number of variables = 339 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 40 10 0 -398.38685876 -398.40603975 -0.01918100 0.17687542 0.00009208 0.00002746 0.21D+00 0.24 2 26 7 0 -398.40564312 -398.40566651 -0.00002339 0.00650665 0.00000008 0.00000111 0.53D-02 0.40 3 21 4 0 -398.40566653 -398.40566653 0.00000000 0.00000917 0.00000003 0.00000021 0.11D-04 0.51 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.25D-07 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 -398.41238606 Nuclear energy 14.21494781 Kinetic energy 399.21475694 One electron energy -578.01227550 Two electron energy 165.38494162 Virial ratio 1.99799013 !MC STATE 1.2 DIPOLE MOMENTS: 0.00000000 0.08405905 0.08100493 a.u. 0.000000 0.213643 0.205881 Debye Results for state 2.2 --------------------- !MC STATE 2.2 ENERGY -398.39894699 Nuclear energy 14.21494781 Kinetic energy 399.18624889 One electron energy -576.99733825 Two electron energy 164.38344344 Virial ratio 1.99802773 !MC STATE 2.2 DIPOLE MOMENTS: 0.00000000 -0.60766862 -0.58559022 a.u. 0.000000 -1.544438 -1.488324 Debye State-averaged charge density matrix saved on record 2140.2 (density set 5) !MC EXPECT. VALUE <1.2|DMY|1.2> 0.08405905 A.U. 0.21364279 DEBYE !MC MATR. ELEMENT <2.2|DMY|1.2> 0.59844795 A.U. 1.52100334 DEBYE !MC EXPECT. VALUE <2.2|DMY|2.2> -0.60766862 A.U. -1.54443841 DEBYE !MC EXPECT. VALUE <1.2|DMZ|1.2> 0.08100493 A.U. 0.20588051 DEBYE !MC MATR. ELEMENT <2.2|DMZ|1.2> -0.62101112 A.U. -1.57834944 DEBYE !MC EXPECT. VALUE <2.2|DMZ|2.2> -0.58559022 A.U. -1.48832440 DEBYE NATURAL ORBITALS ---------------- Orb Occ Energy Coefficients 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 2 1s 2 1s 2 2py 2 2pz 3 1s 3 1s 3 2py 3 2pz 1.1 2.00000 -92.039896 1.000015 0.000133 0.000583 -0.000414 0.000050 0.000048 0.000088 0.000085 -0.000139 -0.000134 0.000016 -0.000027 -0.000005 -0.000059 0.000158 0.000000 0.000075 -0.000059 0.000158 0.000075 -0.000002 2.1 2.00000 -9.047435 0.000336 1.002576 -0.001619 -0.010400 0.005354 0.005159 0.005690 0.005483 -0.003907 -0.003765 0.000281 -0.000491 0.000057 -0.001903 0.004454 0.000035 0.001034 -0.001903 0.004454 0.001034 -0.000003 3.1 2.00000 -6.726861 0.000000 0.000000 0.000000 0.000000 -0.693817 0.719976 -0.000100 0.000103 0.000192 -0.000199 0.000457 0.000264 0.000020 0.001529 -0.000809 -0.000041 -0.000525 -0.001529 0.000809 0.000526 0.000022 4.1 2.00000 -6.725737 0.000072 -0.005959 0.011704 -0.003680 0.719864 0.693709 -0.002908 -0.002802 -0.000051 -0.000049 -0.000006 -0.000019 0.000399 0.002516 -0.001278 -0.000101 -0.000697 0.002516 -0.001278 -0.000700 -0.000075 5.1 1.99821 -1.009584 0.001565 0.017911 0.985394 -0.087414 -0.013783 -0.013282 -0.094971 -0.091521 -0.023479 -0.022626 -0.001533 0.003038 -0.005165 0.206269 -0.117799 -0.000781 -0.025695 0.206269 -0.117799 -0.025706 0.000170 6.1 1.99317 -0.664399 0.000000 0.000000 0.000000 0.000000 0.011738 -0.012181 -0.533040 0.553137 0.122141 -0.126746 0.068010 0.039265 0.002907 0.520983 -0.180655 -0.006849 -0.026785 -0.520983 0.180655 0.027020 0.005854 7.1 1.99271 -0.621921 0.002444 0.005234 -0.035850 -0.211510 -0.009037 -0.008708 0.600240 0.578431 -0.090957 -0.087652 0.019136 -0.034420 0.017233 0.445152 -0.166381 0.009492 -0.024944 0.445152 -0.166381 -0.024576 0.010408 8.1 0.51131 0.109419 0.000000 0.000000 0.000000 0.000000 -0.000853 0.000886 0.383354 -0.397808 0.558635 -0.579698 0.174280 0.100621 0.007450 0.478782 0.837346 0.015220 0.012030 -0.478782 -0.837346 -0.012585 -0.014764 9.1 0.50460 0.114463 0.012927 0.075074 -0.258197 -1.411718 -0.005551 -0.005350 -0.297877 -0.287054 -0.451222 -0.434827 -0.001252 0.003719 -0.020950 0.169614 1.147059 -0.003527 0.005403 0.169614 1.147059 0.005269 -0.003725 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 2 2px 3 2px 1.2 2.00000 -6.726724 1.000171 0.002284 -0.001763 0.000325 0.000313 -0.000053 -0.000053 2.2 1.00000 -0.272884 0.003412 1.036499 -0.049660 0.021727 0.020938 0.013506 0.013506 Natural orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2) CI vector --------- 222+0 - -0.7045744 0.0000000 222-0 + 0.7045744 0.0000000 2220+ - 0.0000000 -0.7014019 2220- + 0.0000000 0.7014019 TOTAL ENERGIES -398.41238606 -398.39894699 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2.24 600 500 700 960 900 950 970 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 0.23 700 1000 2100 2140 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL MULTI HF-SCF INT CPU TIMES * 1.09 0.63 0.07 0.26 REAL TIME * 2.78 SEC DISK USED * 6.49 MB ********************************************************************************************************************************** SETTING REFORB = 2140.20000000 *** calculations at displaced geometries SETTING RD(1:3) = 2.40000000 2.50000000 2.60000000 DO I = 1.00000000 DO I = 1.00000000 SETTING R2 = 2.40000000 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 2.300000000 3 H2 1.00 0.000000000 2.398357300 -0.088782091 Bond lengths in Bohr (Angstrom) 1--2 2.300000000 1--3 2.400000000 (1.217107673) (1.270025398) Bond angles 2--1--3 92.12000000 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 56 NUMBER OF SYMMETRY AOS: 55 NUMBER OF CONTRACTIONS: 28 ( 21A' + 7A" ) NUMBER OF CORE ORBITALS: 5 ( 4A' + 1A" ) NUMBER OF VALENCE ORBITALS: 6 ( 5A' + 1A" ) NUCLEAR REPULSION ENERGY 13.91860716 Eigenvalues of metric 1 0.136E-01 0.357E-01 0.525E-01 0.830E-01 0.944E-01 0.101E+00 0.133E+00 0.459E+00 2 0.103E+00 0.538E+00 0.614E+00 0.100E+01 0.124E+01 0.138E+01 0.213E+01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 0.262 MB (compressed) written to integral file (100.0%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 46606. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 46606 RECORD LENGTH: 524288 Memory used in sort: 0.60 MW SORT1 READ 58838. AND WROTE 33862. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.04 SEC SORT2 READ 33862. AND WROTE 46606. INTEGRALS IN 1 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.19 SEC FILE SIZES: FILE 1: 2.0 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 6.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1.87 600 500 700 960 900 950 970 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 4 0.23 700 1000 2100 2140 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL INT MULTI HF-SCF INT CPU TIMES * 1.33 0.23 0.63 0.07 0.26 REAL TIME * 3.41 SEC DISK USED * 6.56 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: 17 ( 12 5 ) 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 2141.2 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 139 ( 21 Core/Active 53 Core/Virtual 0 Active/Active 65 Active/Virtual) Total number of variables = 339 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 16 10 0 -398.41890659 -398.41966286 -0.00075627 0.03662521 0.00000080 0.00000636 0.39D-01 0.16 2 16 4 0 -398.41966645 -398.41966651 -0.00000006 0.00025430 0.00000111 0.00000949 0.41D-03 0.24 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.12D-05 First order spin density matrix for state 1.2 saved on record 2141.2 (density set 1) First order charge density matrix for state 1.2 saved on record 2141.2 (density set 2) First order spin density matrix for state 2.2 saved on record 2141.2 (density set 3) First order charge density matrix for state 2.2 saved on record 2141.2 (density set 4) Results for state 1.2 --------------------- !MC STATE 1.2 ENERGY -398.42964554 Nuclear energy 13.91860716 Kinetic energy 399.15300972 One electron energy -577.39625684 Two electron energy 165.04800414 Virial ratio 1.99818775 !MC STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.40860101 0.41329469 a.u. 0.000000 -1.038492 1.050422 Debye Results for state 2.2 --------------------- !MC STATE 2.2 ENERGY -398.40968747 Nuclear energy 13.91860716 Kinetic energy 399.10090417 One electron energy -576.59820949 Two electron energy 164.26991486 Virial ratio 1.99826807 !MC STATE 2.2 DIPOLE MOMENTS: 0.00000000 -0.06945867 -0.93619084 a.u. 0.000000 -0.176535 -2.379404 Debye State-averaged charge density matrix saved on record 2141.2 (density set 5) !MC EXPECT. VALUE <1.2|DMY|1.2> -0.40860101 A.U. -1.03849214 DEBYE !MC MATR. ELEMENT <2.2|DMY|1.2> 0.64068873 A.U. 1.62836165 DEBYE !MC EXPECT. VALUE <2.2|DMY|2.2> -0.06945867 A.U. -0.17653476 DEBYE !MC EXPECT. VALUE <1.2|DMZ|1.2> 0.41329469 A.U. 1.05042152 DEBYE !MC MATR. ELEMENT <2.2|DMZ|1.2> -0.24488191 A.U. -0.62238697 DEBYE !MC EXPECT. VALUE <2.2|DMZ|2.2> -0.93619084 A.U. -2.37940392 DEBYE Generating diabatic active orbitals Neighboring orbitals from record 2140.2 Type=NATURAL (state averaged) CENTER 3 DISPLACED BY 0.000000 -0.099932 0.003699 Transforming all active orbitals using Jacobi rotations Diagonal elements of S(R+DR|R) for symmetry 1: 1.0000 0.9997 0.9998 0.9995 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 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 2 1s 2 1s 2 2py 2 2pz 3 1s 3 1s 3 2py 3 2pz 1.1 2.00000 -92.039477 1.000014 0.000122 0.000562 -0.000390 0.000044 0.000049 0.000061 0.000084 -0.000120 -0.000135 0.000021 -0.000019 -0.000005 -0.000066 0.000163 0.000001 0.000077 -0.000030 0.000131 0.000064 -0.000002 2.1 2.00000 -9.045814 0.000313 1.002389 -0.002224 -0.009735 0.004903 0.005147 0.005190 0.005586 -0.003512 -0.003805 0.000353 -0.000400 0.000050 -0.001912 0.004512 0.000045 0.001032 -0.001596 0.003944 0.001014 0.000008 3.1 2.00000 -6.725240 0.000020 -0.001767 0.003055 -0.001135 -0.476002 0.879288 -0.000928 -0.000436 0.000156 -0.000208 0.000453 0.000262 0.000103 0.002397 -0.001209 -0.000058 -0.000717 -0.000641 0.000356 0.000212 0.000006 4.1 2.00000 -6.724015 0.000068 -0.005400 0.010915 -0.003298 0.879274 0.475845 -0.002179 -0.002697 -0.000111 0.000083 -0.000154 -0.000144 0.000367 0.001959 -0.001042 -0.000073 -0.000539 0.002526 -0.001297 -0.000656 -0.000080 5.1 1.99814 -1.002988 0.001622 0.018836 0.988907 -0.078495 -0.011633 -0.013140 -0.086761 -0.091332 -0.021562 -0.020495 -0.002339 0.001695 -0.004842 0.205206 -0.122436 -0.000770 -0.025857 0.187914 -0.109990 -0.023108 0.000130 6.1 1.99170 -0.653733 0.000204 0.000607 -0.001315 -0.032732 0.009685 -0.012230 -0.539518 0.552121 0.105218 -0.129413 0.066592 0.038199 0.001948 0.520014 -0.167299 -0.007094 -0.026633 -0.499660 0.185754 0.024451 0.005732 7.1 1.99144 -0.613841 0.002361 0.005209 -0.033359 -0.186288 -0.007228 -0.009215 0.605468 0.577988 -0.077232 -0.083131 0.020377 -0.033404 0.016940 0.445913 -0.177936 0.009665 -0.025094 0.427520 -0.169950 -0.023266 0.009943 8.1 0.51277 0.103785 0.000916 0.006201 0.011256 -0.089828 0.000095 0.000266 0.401572 -0.399625 0.501685 -0.569666 0.166737 0.098500 0.008396 0.463281 0.849227 0.015879 0.011370 -0.509125 -0.734616 -0.012349 -0.013532 9.1 0.50595 0.110048 0.012410 0.071492 -0.265273 -1.338637 -0.006086 -0.005209 -0.308080 -0.290605 -0.412939 -0.446592 0.002765 0.002675 -0.021037 0.184844 1.152214 -0.004675 0.006237 0.217993 1.028107 0.005785 -0.003838 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 2 2px 3 2px 1.2 2.00000 -6.725257 1.000164 0.002207 -0.001701 0.000288 0.000312 -0.000050 -0.000049 2.2 1.00000 -0.271026 0.003120 1.033382 -0.045507 0.019631 0.020593 0.013535 0.012720 Diabatic orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) CI vector --------- 222+0 - -0.6561328 -0.2535473 222-0 + 0.6561328 0.2535473 2220+ - 0.2544412 -0.6530239 2220- + -0.2544412 0.6530239 TOTAL ENERGIES -398.42964554 -398.40968747 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 2.24 600 500 700 960 900 950 970 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 5 0.26 700 1000 2100 2140 2141 GEOM BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL MULTI INT MULTI HF-SCF INT CPU TIMES * 1.71 0.38 0.23 0.63 0.07 0.26 REAL TIME * 4.50 SEC DISK USED * 6.56 MB ********************************************************************************************************************************** SETTING REFORB = 2141.20000000 DO I = 2.00000000 DO I = 2.00000000 SETTING R2 = 2.50000000 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 2.300000000 3 H2 1.00 0.000000000 2.498288855 -0.092481345 Bond lengths in Bohr (Angstrom) 1--2 2.300000000 1--3 2.500000000 (1.217107673) (1.322943122) Bond angles 2--1--3 92.12000000 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 56 NUMBER OF SYMMETRY AOS: 55 NUMBER OF CONTRACTIONS: 28 ( 21A' + 7A" ) NUMBER OF CORE ORBITALS: 5 ( 4A' + 1A" ) NUMBER OF VALENCE ORBITALS: 6 ( 5A' + 1A" ) NUCLEAR REPULSION ENERGY 13.64561378 Eigenvalues of metric 1 0.139E-01 0.372E-01 0.574E-01 0.867E-01 0.940E-01 0.104E+00 0.143E+00 0.479E+00 2 0.103E+00 0.545E+00 0.646E+00 0.100E+01 0.123E+01 0.136E+01 0.212E+01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 0.262 MB (compressed) written to integral file (100.0%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 46606. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 46606 RECORD LENGTH: 524288 Memory used in sort: 0.60 MW SORT1 READ 58838. AND WROTE 33862. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.04 SEC SORT2 READ 33862. AND WROTE 46606. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.03 SEC FILE SIZES: FILE 1: 2.0 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 6.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1.87 600 500 700 960 900 950 970 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 0.26 700 1000 2100 2140 2141 GEOM BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL INT MULTI INT MULTI HF-SCF INT CPU TIMES * 1.97 0.25 0.38 0.23 0.63 0.07 0.26 REAL TIME * 4.98 SEC DISK USED * 6.60 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: 17 ( 12 5 ) 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 2141.2 Type=MCSCF/DIABATIC (state averaged) Diabatic orbitals read from record 2141.2 Type=MCSCF/DIABATIC (state averaged) Wavefunction dump at record 2141.2 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 139 ( 21 Core/Active 53 Core/Virtual 0 Active/Active 65 Active/Virtual) Total number of variables = 339 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 17 12 0 -398.42911141 -398.42981355 -0.00070214 0.03316781 0.00000070 0.00000525 0.39D-01 0.16 2 16 4 0 -398.42981675 -398.42981680 -0.00000005 0.00023084 0.00000093 0.00000891 0.38D-03 0.26 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.97D-06 First order spin density matrix for state 1.2 saved on record 2141.2 (density set 1) First order charge density matrix for state 1.2 saved on record 2141.2 (density set 2) First order spin density matrix for state 2.2 saved on record 2141.2 (density set 3) First order charge density matrix for state 2.2 saved on record 2141.2 (density set 4) Results for state 1.2 --------------------- !MC STATE 1.2 ENERGY -398.44561786 Nuclear energy 13.64561378 Kinetic energy 399.12425172 One electron energy -576.88192515 Two electron energy 164.79069351 Virial ratio 1.99829969 !MC STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.58080401 0.45761191 a.u. 0.000000 -1.476160 1.163057 Debye Results for state 2.2 --------------------- !MC STATE 2.2 ENERGY -398.41401574 Nuclear energy 13.64561378 Kinetic energy 399.00967997 One electron energy -576.17166850 Two electron energy 164.11203898 Virial ratio 1.99850714 !MC STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.15004024 -0.99702486 a.u. 0.000000 0.381339 -2.534018 Debye State-averaged charge density matrix saved on record 2141.2 (density set 5) !MC EXPECT. VALUE <1.2|DMY|1.2> -0.58080401 A.U. -1.47615984 DEBYE !MC MATR. ELEMENT <2.2|DMY|1.2> 0.51902834 A.U. 1.31915205 DEBYE !MC EXPECT. VALUE <2.2|DMY|2.2> 0.15004024 A.U. 0.38133927 DEBYE !MC EXPECT. VALUE <1.2|DMZ|1.2> 0.45761191 A.U. 1.16305729 DEBYE !MC MATR. ELEMENT <2.2|DMZ|1.2> -0.03668696 A.U. -0.09324284 DEBYE !MC EXPECT. VALUE <2.2|DMZ|2.2> -0.99702486 A.U. -2.53401844 DEBYE Generating diabatic active orbitals Neighboring orbitals from record 2141.2 Type=DIABATIC (state averaged) CENTER 3 DISPLACED BY 0.000000 -0.099932 0.003699 Transforming all active orbitals using Jacobi rotations Diagonal elements of S(R+DR|R) for symmetry 1: 1.0000 0.9997 0.9998 0.9994 0.9996 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 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 2 1s 2 1s 2 2py 2 2pz 3 1s 3 1s 3 2py 3 2pz 1.1 2.00000 -92.038713 1.000013 0.000115 0.000548 -0.000373 0.000040 0.000049 0.000040 0.000083 -0.000106 -0.000137 0.000026 -0.000012 -0.000005 -0.000073 0.000168 0.000002 0.000078 -0.000006 0.000109 0.000053 -0.000001 2.1 2.00000 -9.044164 0.000294 1.002237 -0.002737 -0.009206 0.004514 0.005131 0.004685 0.005710 -0.003159 -0.003851 0.000434 -0.000299 0.000044 -0.001908 0.004564 0.000055 0.001033 -0.001295 0.003494 0.000955 0.000018 3.1 2.00000 -6.723676 0.000032 -0.002667 0.004586 -0.001747 -0.334139 0.942347 -0.001174 -0.000594 0.000111 -0.000198 0.000432 0.000232 0.000138 0.002914 -0.001447 -0.000060 -0.000814 -0.000171 0.000112 0.000047 -0.000001 4.1 2.00000 -6.722183 0.000061 -0.004772 0.009904 -0.002822 0.942404 0.333977 -0.001550 -0.002564 -0.000115 0.000172 -0.000236 -0.000218 0.000339 0.001492 -0.000855 -0.000053 -0.000424 0.002330 -0.001190 -0.000547 -0.000079 5.1 1.99807 -0.996838 0.001596 0.019124 0.991178 -0.070341 -0.009910 -0.012963 -0.079875 -0.091102 -0.019721 -0.018454 -0.003072 0.000541 -0.004517 0.204085 -0.126715 -0.000777 -0.026000 0.171349 -0.101898 -0.020952 0.000112 6.1 1.98935 -0.643016 0.000478 0.001721 -0.002047 -0.061441 0.008092 -0.012336 -0.545307 0.551042 0.090040 -0.132276 0.065188 0.036752 0.000970 0.519605 -0.154511 -0.007381 -0.026489 -0.478734 0.186500 0.022714 0.005515 7.1 1.98943 -0.605694 0.002219 0.004753 -0.031237 -0.164220 -0.005760 -0.009723 0.610440 0.577706 -0.064976 -0.078635 0.021522 -0.032185 0.016691 0.446197 -0.188977 0.009838 -0.025231 0.409787 -0.169869 -0.022387 0.009476 8.1 0.51476 0.097986 0.001738 0.011699 0.020054 -0.170335 0.000995 -0.000349 0.418260 -0.401718 0.447126 -0.560204 0.158694 0.095405 0.009150 0.447864 0.863257 0.016418 0.010754 -0.538704 -0.640646 -0.011840 -0.012396 9.1 0.50839 0.104835 0.011903 0.068058 -0.271344 -1.270312 -0.006445 -0.005118 -0.317125 -0.294341 -0.374479 -0.456763 0.007222 0.002188 -0.020893 0.200674 1.153188 -0.005729 0.007000 0.265962 0.915263 0.006712 -0.003920 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 2 2px 3 2px 1.2 2.00000 -6.723694 1.000159 0.002146 -0.001653 0.000256 0.000311 -0.000048 -0.000043 2.2 1.00000 -0.269160 0.002847 1.030615 -0.041810 0.017591 0.020229 0.013565 0.011879 Diabatic orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) CI vector --------- 222+0 - -0.6078678 -0.3503997 222-0 + 0.6078678 0.3503997 2220+ - 0.3534539 -0.6039890 2220- + -0.3534539 0.6039890 2+2+- - 0.0102838 -0.0521051 2-2-+ + 0.0102838 -0.0521051 TOTAL ENERGIES -398.44561786 -398.41401574 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 2.24 600 500 700 960 900 950 970 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 5 0.26 700 1000 2100 2140 2141 GEOM BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL MULTI INT MULTI INT MULTI HF-SCF INT CPU TIMES * 2.37 0.40 0.25 0.38 0.23 0.63 0.07 0.26 REAL TIME * 6.09 SEC DISK USED * 6.60 MB ********************************************************************************************************************************** SETTING REFORB = 2141.20000000 DO I = 3.00000000 DO I = 3.00000000 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 2.300000000 3 H2 1.00 0.000000000 2.598220409 -0.096180598 Bond lengths in Bohr (Angstrom) 1--2 2.300000000 1--3 2.600000000 (1.217107673) (1.375860847) Bond angles 2--1--3 92.12000000 NUCLEAR CHARGE: 18 NUMBER OF PRIMITIVE AOS: 56 NUMBER OF SYMMETRY AOS: 55 NUMBER OF CONTRACTIONS: 28 ( 21A' + 7A" ) NUMBER OF CORE ORBITALS: 5 ( 4A' + 1A" ) NUMBER OF VALENCE ORBITALS: 6 ( 5A' + 1A" ) NUCLEAR REPULSION ENERGY 13.39329628 Eigenvalues of metric 1 0.142E-01 0.383E-01 0.610E-01 0.891E-01 0.935E-01 0.108E+00 0.158E+00 0.496E+00 2 0.103E+00 0.548E+00 0.681E+00 0.100E+01 0.121E+01 0.135E+01 0.211E+01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 0.262 MB (compressed) written to integral file (100.0%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 46606. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 46606 RECORD LENGTH: 524288 Memory used in sort: 0.60 MW SORT1 READ 58838. AND WROTE 33862. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.19 SEC SORT2 READ 33862. AND WROTE 46606. INTEGRALS IN 1 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.04 SEC FILE SIZES: FILE 1: 2.0 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 6.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1.87 600 500 700 960 900 950 970 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 0.26 700 1000 2100 2140 2141 GEOM BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL INT MULTI INT MULTI INT MULTI HF-SCF INT CPU TIMES * 2.60 0.23 0.40 0.25 0.38 0.23 0.63 0.07 0.26 REAL TIME * 6.73 SEC DISK USED * 6.60 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: 17 ( 12 5 ) 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 2141.2 Type=MCSCF/DIABATIC (state averaged) Diabatic orbitals read from record 2141.2 Type=MCSCF/DIABATIC (state averaged) Wavefunction dump at record 2141.2 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 139 ( 21 Core/Active 53 Core/Virtual 0 Active/Active 65 Active/Virtual) Total number of variables = 339 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 19 12 0 -398.43640241 -398.43705734 -0.00065493 0.03049138 0.00000068 0.00000545 0.38D-01 0.18 2 19 4 0 -398.43706013 -398.43706018 -0.00000004 0.00020799 0.00000096 0.00000894 0.35D-03 0.27 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.10D-05 First order spin density matrix for state 1.2 saved on record 2141.2 (density set 1) First order charge density matrix for state 1.2 saved on record 2141.2 (density set 2) First order spin density matrix for state 2.2 saved on record 2141.2 (density set 3) First order charge density matrix for state 2.2 saved on record 2141.2 (density set 4) Results for state 1.2 --------------------- !MC STATE 1.2 ENERGY -398.45948041 Nuclear energy 13.39329628 Kinetic energy 399.11034024 One electron energy -576.46472264 Two electron energy 164.61194595 Virial ratio 1.99836922 !MC STATE 1.2 DIPOLE MOMENTS: 0.00000000 -0.62690390 0.45663838 a.u. 0.000000 -1.593326 1.160583 Debye Results for state 2.2 --------------------- !MC STATE 2.2 ENERGY -398.41463994 Nuclear energy 13.39329628 Kinetic energy 398.92667780 One electron energy -575.71540207 Two electron energy 163.90746585 Virial ratio 1.99871646 !MC STATE 2.2 DIPOLE MOMENTS: 0.00000000 0.24602121 -1.01111572 a.u. 0.000000 0.625283 -2.569831 Debye State-averaged charge density matrix saved on record 2141.2 (density set 5) !MC EXPECT. VALUE <1.2|DMY|1.2> -0.62690390 A.U. -1.59332642 DEBYE !MC MATR. ELEMENT <2.2|DMY|1.2> 0.42160552 A.U. 1.07154417 DEBYE !MC EXPECT. VALUE <2.2|DMY|2.2> 0.24602121 A.U. 0.62528260 DEBYE !MC EXPECT. VALUE <1.2|DMZ|1.2> 0.45663838 A.U. 1.16058299 DEBYE !MC MATR. ELEMENT <2.2|DMZ|1.2> 0.05895650 A.U. 0.14984266 DEBYE !MC EXPECT. VALUE <2.2|DMZ|2.2> -1.01111572 A.U. -2.56983149 DEBYE Generating diabatic active orbitals Neighboring orbitals from record 2141.2 Type=DIABATIC (state averaged) CENTER 3 DISPLACED BY 0.000000 -0.099932 0.003699 Transforming all active orbitals using Jacobi rotations Diagonal elements of S(R+DR|R) for symmetry 1: 1.0000 0.9998 0.9998 0.9994 0.9996 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 2py 1 2pz 1 2py 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 2 1s 2 1s 2 2py 2 2pz 3 1s 3 1s 3 2py 3 2pz 1.1 2.00000 -92.037636 1.000013 0.000110 0.000540 -0.000360 0.000035 0.000050 0.000023 0.000081 -0.000094 -0.000138 0.000031 -0.000005 -0.000004 -0.000080 0.000172 0.000003 0.000079 0.000013 0.000092 0.000043 -0.000001 2.1 2.00000 -9.042455 0.000280 1.002122 -0.003158 -0.008800 0.004174 0.005111 0.004205 0.005850 -0.002854 -0.003899 0.000517 -0.000197 0.000040 -0.001891 0.004610 0.000066 0.001037 -0.001020 0.003105 0.000868 0.000028 3.1 2.00000 -6.722062 0.000039 -0.003108 0.005246 -0.002072 -0.252636 0.967365 -0.001163 -0.000525 0.000076 -0.000196 0.000419 0.000201 0.000149 0.003263 -0.001603 -0.000055 -0.000866 0.000055 -0.000004 -0.000038 -0.000001 4.1 2.00000 -6.720291 0.000052 -0.004283 0.009049 -0.002410 0.967471 0.252482 -0.001109 -0.002460 -0.000087 0.000228 -0.000275 -0.000257 0.000322 0.001169 -0.000734 -0.000039 -0.000352 0.002099 -0.001055 -0.000440 -0.000076 5.1 1.99800 -0.991117 0.001516 0.018979 0.992531 -0.062962 -0.008531 -0.012749 -0.074102 -0.090836 -0.018012 -0.016547 -0.003743 -0.000455 -0.004199 0.202941 -0.130600 -0.000799 -0.026124 0.156283 -0.093633 -0.019131 0.000109 6.1 1.98616 -0.632359 0.000782 0.003072 -0.002618 -0.086264 0.006829 -0.012489 -0.550716 0.549915 0.076744 -0.135185 0.063884 0.035076 -0.000004 0.519696 -0.142561 -0.007694 -0.026348 -0.457823 0.183335 0.021567 0.005222 7.1 1.98669 -0.597556 0.002046 0.004044 -0.029258 -0.145140 -0.004563 -0.010223 0.615296 0.577545 -0.054243 -0.074256 0.022508 -0.030872 0.016472 0.446049 -0.199280 0.010008 -0.025363 0.391768 -0.166550 -0.021764 0.009004 8.1 0.51732 0.092110 0.002459 0.016425 0.026187 -0.241864 0.001777 -0.000950 0.432679 -0.403926 0.395826 -0.551366 0.150377 0.091522 0.009722 0.432883 0.878583 0.016826 0.010195 -0.567120 -0.554885 -0.011129 -0.011345 9.1 0.51183 0.099013 0.011403 0.064742 -0.276343 -1.206753 -0.006657 -0.005078 -0.324645 -0.298297 -0.336626 -0.465302 0.012009 0.002270 -0.020527 0.216558 1.150839 -0.006665 0.007696 0.313280 0.808464 0.007868 -0.003956 1 2px 1 2px 1 2px 1 3d2- 1 3d1+ 2 2px 3 2px 1.2 2.00000 -6.722026 1.000156 0.002100 -0.001616 0.000229 0.000311 -0.000046 -0.000036 2.2 1.00000 -0.267288 0.002598 1.028195 -0.038564 0.015651 0.019854 0.013591 0.010998 Diabatic orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) CI vector --------- 222+0 - -0.5792954 -0.3916091 222-0 + 0.5792954 0.3916091 2220+ - 0.3976122 -0.5740359 2220- + -0.3976122 0.5740359 2-2-+ + 0.0106281 -0.0596535 2+2+- - 0.0106281 -0.0596535 TOTAL ENERGIES -398.45948041 -398.41463994 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 2.24 600 500 700 960 900 950 970 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 5 0.26 700 1000 2100 2140 2141 GEOM BASIS RHF MCSCF MCSCF PROGRAMS * TOTAL MULTI INT MULTI INT MULTI INT MULTI HF-SCF INT CPU TIMES * 3.00 0.40 0.23 0.40 0.25 0.38 0.23 0.63 0.07 0.26 REAL TIME * 7.93 SEC DISK USED * 6.60 MB ********************************************************************************************************************************** SETTING REFORB = 2141.20000000 MULTI MULTI MULTI MULTI MULTI MULTI MULTI MULTI HF-SCF -398.41463994 -398.45948041 -398.41401574 -398.44561786 -398.40968747 -398.42964554 -398.39894699 -398.41238606 -398.67435063 ********************************************************************************************************************************** Variable memory released