************************************************************************* AAAAA CCCCCC EEEEEEEE SSSSSS 2222222222 AAA AAA CCC EEE SSS SSS 222 222 AAA AAA CCC EEE SSS 222 222 AAAAAAAAA CCC EEEEEE SSSS 222 222 AAA AAA CCC EEE SSS 222 222 AAA AAA CCC EEE SSS SSS 222 222 AAA AAA CCCCCC EEEEEEEE SSSSSS 2222222222 ************************************************************************* ******************************************************* * ACES2: Advanced Concepts in Electronic Structure II * ******************************************************* Department of Chemistry and Biochemistry Institut für Physikalische Chemie University of Texas at Austin Universität Mainz Austin, TX 48792, USA D-55099 Mainz, Germany Mainz-Austin-Budapest-Version 2005 ------------------------------------------------------------------- ACES2 Control Parameters ------------------------------------------------------------------- External Internal Value Units Name Name ------------------------------------------------------------------- PRINT IPRNT 0 *** CALCLEVEL ICLLVL SCF [ 0] *** DERIV_LEV IDRLVL FIRST [ 1] *** CC_CONV ICCCNV 10D- 7 *** SCF_CONV ISCFCV 10D- 14 *** XFORM_TOL IXFTOL 10D- 11 *** CC_MAXCYC ICCCYC 0 cycles LINDEP_TOL ILINDP 8 *** RDO IRDOFM OFF [ 0] *** SCF_EXTRAPO IRPP ON [ 1] *** REFERENCE IREFNC RHF [ 0] *** CC_EXPORDER ICCEOR 0 *** TAMP_SUM IEVERY 0 *** NTOP_TAMP ITOPT2 15 *** CCORBOPT ICCORB OFF [ 0] x 0.01 SCF_MAXCYC ISCFCY 150 cycles OCCUPATION IOCCU ESTIMATED BY SCF PROPS IPROPS OFF [ 0] *** RELAX_DENS IRDENS OFF [ 0] *** SCF_EXPORDE IRPPOR 6 *** CC_EXTRAPOL ICCEXT DIIS [ 1] *** BRUECKNER IBRKNR OFF [ 0] *** XFIELD IXEFLD 0 x 10-6 YFIELD IYEFLD 0 x 10-6 ZFIELD IZEFLD 0 x 10-6 SAVE_INTS ISVINT OFF [ 0] *** DROPMO IDRPMO NONE CHARGE ICHRGE 0 *** MULTIPLICTY IMULTP 1 *** CPHF_CONVER ICPHFT 10D- 12 *** CPHF_MAXCYC ICPHFC 64 cycles INCORE INCORE OFF [ 0] *** MEMORY_SIZE IMEMSZ 6500000 words FILE_RECSIZ IFLREC 4096 words NON-HF INONHF OFF [ 0] *** ORBITALS IORBTP STANDARD [ 0] *** SCF_EXPSTAR IRPPLS 8 *** LOCK_ORBOCC ILOCOC OFF [ 0] *** HBAR IHBAR OFF [ 0] *** CACHE_RECS ICHREC 10 *** GUESS IGUESS MOREAD [ 0] *** JODA_PRINT IJPRNT 0 *** GEO_METHOD INR NR [ 0] *** GEO_CONV ICONTL 10 H/bohr EIGENVECTOR IVEC 1 *** NEGEVAL IDIE ABORT [ 0] *** CURVILINEAR ICURVY OFF [ 0] *** SCALE_ON ISTCRT 0 *** GEO_MAXSTEP IMXSTP 300 millibohr VIBRATION IVIB NO [ 0] *** EVAL_HESS IRECAL 0 # of cyc. INTEGRALS INTTYP VMOL [ 1] *** FD_STEPSIZE IDISFD 0 10-4 bohr POINTS IGRDFD 0 *** CONTRACTION ICNTYP GENERAL [ 1] *** SYMMETRY ISYM ON [ 0] *** BASIS IBASIS svp [ 28] *** SPHERICAL IDFGHI ON [ 1] *** RESET_FLAGS IRESET OFF [ 0] *** PERT_ORB IPTORB STANDARD [ 0] *** GENBAS_1 IGNBS1 0 *** GENBAS_2 IGNBS2 0 *** GENBAS_3 IGNBS3 0 *** COORDINATES ICOORD INTERNAL [ 0] *** SYM_CHECK ISYMCK OVERRIDE [ 1] *** SCF_PRINT ISCFPR 0 *** ECP IECP OFF [ 0] *** RESTART_CC ICCRES OFF [ 0] *** TRANS_INV ITRAIN USE [ 0] *** HFSTABILITY ISTABL OFF [ 0] *** ROT_EVEC ROTVEC 0 *** BRUCK_CONV IBRTOL 10D- 4 *** UNITS IUNITS ANGSTROM [ 0] *** FD_USEGROUP IFDGRP FULL [ 0] *** FD_PROJECT IFDPRJ ON [ 0] *** FD_CALTYPE IFDCAL GRADONLY [ 0] *** VTRAN IVTRAN FULL/PARTIAL [ 0] *** HF2_FILE IHF2Fl USE [ 1] *** SUBGROUP ISUBGP DEFAULT [ 0] *** SUBGRPAXIS ISBXYZ X [ 0] *** EXCITE IEXCIT NONE [ 0] *** LINEQ_CONV IZTACN 10D- 7 cycles TREAT_PERT ITREAT SIMULTANEOUS [ 0] *** ESTATE_PROP IEXPRP OFF [ 0] *** GEO_MAXCYC IOPTCY 50 *** ABCDTYPE IABCDT STANDARD [ 0] *** AO_LADDERS IAOLAD SINGLEPASS [ 1] *** FOCK IFOCK AO [ 1] *** ESTATE_MAXC IEXMXC 20 *** ESTATE_CONV IEXTOL 10D- 5 *** DIRECT IDIRCT OFF [ 0] *** GAMMA_ABCD IGABCD STORE [ 0] *** LINEQ_TYPE ILTYPE DIIS [ 1] *** LINEQ_MAXCY ILMAXC 50 *** RESRAMAN IRESRM OFF [ 0] *** PSI IPSI OFF [ 0] *** GAMMA_ABCI IGABCI STORE [ 0] *** ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** FC_FIELD IFINFC 0 x 10-6 SD_FIELD IFINSD 0 x 10-6 DIFF_TYPE IDIFTY RELAXED [ 0] *** LINEQ_EXPOR ILMAXD 5 *** FINITE_PERT IFIPER 0 x 10-6 ANHARMONIC IANHAR OFF [ 0] *** CC_PROGRAM ICCPRO VCC [ 0] *** OPEN-SHELL IOPEN SPIN-ORBITAL [ 0] *** UIJ_THRESHO IUIJTH 25 *** SCF_DAMPING IDAMP 0 x 10-3 PROP_INTEGR IINTYP INTERNAL [ 0] *** ANH_SYMMETR IANHSM NONABELIAN [ 0] *** ANH_ALGORIT IANALG STANDARD [ 0] *** EOM_NONIT EOMNON OFF [ 0] *** GEO_ALGORIT IGEALG STANDARD [ 0] *** ANH_DERIVAT IANDER SECOND [ 1] *** SPINROTATIO ISRCON OFF [ 0] *** CIS_CONV ICISTL 5 *** ANH_STEPSIZ ICUBST 50000 x 10-6 SPIN_FLIP ISPFLP OFF [ 0] *** GRID IGRID OFF [ 0] *** DBOC IDBOC OFF [ 0] *** EOMFOLLOW IEOMSR ENERGY [ 0] *** T3_EXTRAPOL IT3EXT OFF [ 0] *** ESTATE_LOCK IESLOC OFF [ 0] *** UNOS IUNOS OFF [ 0] *** FREQ_ALGORI IVIALG STANDARD [ 0] *** RELATIVIST IRELAT OFF [ 0] *** FROZEN_CORE IFROCO OFF [ 0] *** EXCITATION IEXCIT 0 *** MRCC_INPUT IMRCC ON [ 1] *** ------------------------------------------------------------------- 3 entries found in Z-matrix Job Title : Geometry optimization of H2O at HF-SCF level There are 2 unique internal coordinates. Of these, 2 will be optimized. User supplied Z-matrix: -------------------------------------------------------------------------------- SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE TO (ANGST) WRT (DEG) WRT (DEG) -------------------------------------------------------------------------------- O H 1 R H 1 R 2 A *Initial values for internal coordinates* Name Value R 0.958000 A 104.500000 -------------------------------------------------------------------------------- 1 O 8 15.99491 2 H 1 1.00783 3 H 1 1.00783 Rotational constants (in cm-1): 9.5117577156 14.5760005103 27.3769230540 Rotational constants (in MHz): 285155.3624957671 436977.5632982104 820739.6204653939 ******************************************************************************** The full molecular point group is C2v . The largest Abelian subgroup of the full molecular point group is C2v . The computational point group is C2v . ******************************************************************************** -------------------------------------------------------------------------------- Analysis of internal coordinates specified by Z-matrix -------------------------------------------------------------------------------- *The nuclear repulsion energy is 9.18733 a.u. *There are 2 degrees of freedom within the tot. symm. molecular subspace. *Z-matrix requests optimization of 2 coordinates. *The optimization is unconstrained and your Z-matrix is great. -------------------------------------------------------------------------------- ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- O 8 0.00000000 0.00000000 0.12403889 H 1 0.00000000 -1.43143120 -0.98429357 H 1 0.00000000 1.43143120 -0.98429357 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) O H H [ 1] [ 2] [ 3] O [ 1] 0.00000 H [ 2] 0.95800 0.00000 H [ 3] 0.95800 1.51496 0.00000 Rotational constants (in cm-1): 9.5117577156 27.3769230540 14.5760005103 Rotational constants (in MHz): 285155.3624957671 820739.6204653941 436977.5632982104 There are 24 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.0086408406 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4432737704 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.1873316533 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 2350 integrals of symmetry type I I I I @TWOEL-I, 4467 integrals of symmetry type I J I J @TWOEL-I, 2860 integrals of symmetry type I I J J @TWOEL-I, 1735 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 11412. @MOLECU-I, Two electron integrals required 0.15000 seconds. @CHECKOUT-I, Total execution time : 0.1800 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 24 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 11 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-14) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Memory information: 70743 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.010 seconds. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 0 9.1873316533 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 1 -68.9334982861 0.3485736168D+01 largest error matrix element: 0.1544558971D+01 norm of error vector: 0.6056965109D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 2 -69.8226063946 0.5398703093D+01 largest error matrix element: -0.1533031837D+01 norm of error vector: 0.5078837789D+01 current occupation vector 3 0 2 0 3 0 2 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 3 -73.2451969704 0.5393702492D+01 largest error matrix element: 0.1399666806D+01 norm of error vector: 0.4847645877D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 4 -73.2918623397 0.4269635691D+01 largest error matrix element: -0.1141597423D+01 norm of error vector: 0.3885046027D+01 current occupation vector 4 0 1 0 4 0 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 5 -74.6033551782 0.4212136221D+01 largest error matrix element: -0.1139137790D+01 norm of error vector: 0.3697588954D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 6 -75.4228685751 0.1085736196D+01 largest error matrix element: 0.7895515268D+00 norm of error vector: 0.2355030236D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 7 -75.7697400846 0.7756551360D+00 largest error matrix element: -0.4666206371D+00 norm of error vector: 0.1493560909D+01 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 8 -75.8941216388 0.3828662344D+00 largest error matrix element: 0.2906962789D+00 norm of error vector: 0.8622196124D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 9 -75.9609523513 0.1507360610D+00 largest error matrix element: -0.2558099326D-02 norm of error vector: 0.8230266547D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 10 -75.9609699913 0.2645164916D-02 largest error matrix element: -0.1358174375D-02 norm of error vector: 0.3209167993D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 11 -75.9609719229 0.1044919553D-02 largest error matrix element: 0.1848057236D-03 norm of error vector: 0.4591618210D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 12 -75.9609719863 0.2030986500D-03 largest error matrix element: 0.2325199899D-04 norm of error vector: 0.6059135320D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 13 -75.9609719869 0.3150677658D-04 largest error matrix element: -0.4157899277D-05 norm of error vector: 0.8904845114D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 14 -75.9609719869 0.4131403330D-05 largest error matrix element: -0.1050366346D-05 norm of error vector: 0.2121877334D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 15 -75.9609719869 0.1103776151D-05 largest error matrix element: -0.1797852605D-06 norm of error vector: 0.5040386996D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 16 -75.9609719869 0.1943156063D-06 largest error matrix element: 0.2280188799D-07 norm of error vector: 0.8584080847D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 17 -75.9609719869 0.3863245879D-07 largest error matrix element: 0.3160686853D-08 norm of error vector: 0.1120807587D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 18 -75.9609719869 0.7517875378D-08 largest error matrix element: 0.6787173683D-09 norm of error vector: 0.2539654598D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 19 -75.9609719869 0.9945058110D-09 largest error matrix element: -0.1190076069D-09 norm of error vector: 0.3525412786D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 20 -75.9609719869 0.9475575879D-10 largest error matrix element: 0.2015111048D-10 norm of error vector: 0.6166968587D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 21 -75.9609719869 0.2188538240D-10 largest error matrix element: 0.3399469685D-11 norm of error vector: 0.1135196402D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 22 -75.9609719869 0.4897804384D-11 largest error matrix element: -0.1183740925D-11 norm of error vector: 0.2707525311D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 23 -75.9609719869 0.1530886529D-11 largest error matrix element: 0.2198956862D-12 norm of error vector: 0.5874130120D-12 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 24 -75.9609719869 0.2599032101D-12 largest error matrix element: 0.2765553736D-13 norm of error vector: 0.1235566324D-12 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 25 -75.9609719869 0.3042011087D-13 largest error matrix element: -0.2366693292D-13 norm of error vector: 0.7177919932D-13 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 26 -75.9609719869 0.4324318681D-13 largest error matrix element: -0.1736968788D-13 norm of error vector: 0.6315804485D-13 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 27 -75.9609719869 0.1898481372D-13 largest error matrix element: -0.2018253613D-13 norm of error vector: 0.5040242032D-13 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. E(SCF)= -75.9609719869 0.5551115123D-14 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 2 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5458694849 -559.0861646599 A1 A1 (1) 2 2 -1.3185443745 -35.8797138194 A1 A1 (1) 3 16 -0.7032159420 -19.1356371768 B2 B2 (3) 4 3 -0.5680863355 -15.4585431752 A1 A1 (1) 5 12 -0.4980407840 -13.5524910241 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1761158988 4.7923969556 A1 A1 (1) 7 17 0.2552431512 6.9455768008 B2 B2 (3) 8 18 0.7942679443 21.6133086510 B2 B2 (3) 9 5 0.8684845498 23.6328618936 A1 A1 (1) 10 6 1.1847377322 32.2386198006 A1 A1 (1) 11 13 1.2019277657 32.7063882707 B1 B1 (2) 12 19 1.2692908985 34.5394474923 B2 B2 (3) 13 7 1.3402519502 36.4704118796 A1 A1 (1) 14 23 1.5973359404 43.4660808706 A2 A2 (4) 15 8 1.6638852040 45.2769934028 A1 A1 (1) 16 14 1.8085431129 49.2133678432 B1 B1 (2) 17 20 2.0596696029 56.0469236696 B2 B2 (3) 18 21 2.5620940006 69.7186998741 B2 B2 (3) 19 9 2.6017641408 70.7981882158 A1 A1 (1) 20 15 3.3267053371 90.5250045147 B1 B1 (2) 21 24 3.3847484695 92.1044515317 A2 A2 (4) 22 10 3.5707995597 97.1672010301 A1 A1 (1) 23 11 3.9021625545 106.1841212453 A1 A1 (1) 24 22 4.2331891702 115.1918880436 B2 B2 (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0900 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 2 symmetry operations Reflection in the YZ-plane Reflection in the XZ-plane Integrals less than 1.00D-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 8 Number of symmetry independent atoms: 1 Highest orbital type: d 2 CGTO's of s type 2 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- Nuclear charge: 1 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 2 3 O #1 x 0 4 0 0 O #1 y 0 0 6 0 O #1 z 1 0 0 0 H #2 x 0 5 0 9 H #2 y 2 0 7 0 H #2 z 3 0 8 0 Cartesian Coordinates --------------------- Total number of coordinates: 9 1 O #1 x 0.0000000000 2 y 0.0000000000 3 z 0.1240388865 4 H #2 1 x 0.0000000000 5 y -1.4314312007 6 z -0.9842935683 7 H #2 2 x 0.0000000000 8 y 1.4314312007 9 z -0.9842935683 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 2 3 1 Symmetry 1 1 O #1 z 3 2 H #2 y 5 - 8 3 H #2 z 6 + 9 Symmetry 2 4 O #1 x 1 5 H #2 x 4 + 7 Symmetry 3 6 O #1 y 2 7 H #2 y 5 + 8 8 H #2 z 6 - 9 Symmetry 4 9 H #2 x 4 - 7 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 12 4 7 2 Symmetry 1 1 O #1 s 1 2 O #1 s 2 3 O #1 s 3 4 O #1 z 6 5 O #1 z 9 6 O #1 xx 10 7 O #1 yy 13 8 O #1 zz 15 9 H #2 s 16 + 17 10 H #2 s 18 + 19 11 H #2 y 22 - 23 12 H #2 z 24 + 25 Symmetry 2 13 O #1 x 4 14 O #1 x 7 15 O #1 xz 12 16 H #2 x 20 + 21 Symmetry 3 17 O #1 y 5 18 O #1 y 8 19 O #1 yz 14 20 H #2 s 16 - 17 21 H #2 s 18 - 19 22 H #2 y 22 + 23 23 H #2 z 24 - 25 Symmetry 4 24 O #1 xy 11 25 H #2 x 20 - 21 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 2 (x-translation) perturbation number: 4 perturbation 1 in 3 (y-translation) perturbation number: 6 perturbation 1 in 1 (z-translation) perturbation number: 1 relation for x-direction : 1 = - ( 2 ) relation for y-direction : 1 = - ( 2 ) relation for z-direction : 1 = - ( 3 ) 3 2 3 1 Translational invariance is used. Nuclear repulsion gradient -------------------------- O #1 z -2.9887984679 H #2 y 4.1041087462 H #2 z 2.9887984679 O #1 0.0000000000 0.0000000000 -2.9887984679 H #2 1 0.0000000000 2.0520543731 1.4943992339 H #2 2 0.0000000000 -2.0520543731 1.4943992339 Kinetic energy integral gradient -------------------------------- O #1 z -0.9278290893 H #2 y 1.2425384467 H #2 z 0.9278290893 O #1 0.0000000000 0.0000000000 -0.9278290893 H #2 1 0.0000000000 0.6212692234 0.4639145447 H #2 2 0.0000000000 -0.6212692234 0.4639145447 Nuclear attraction integral gradient ------------------------------------ O #1 z 8.3329865926 H #2 y -11.2165074219 H #2 z -8.3329865926 O #1 0.0000000000 0.0000000000 8.3329865926 H #2 1 0.0000000000 -5.6082537110 -4.1664932963 H #2 2 0.0000000000 5.6082537110 -4.1664932963 Reorthonormalization gradient ----------------------------- O #1 z -0.4333447586 H #2 y 0.5354050689 H #2 z 0.4333447586 O #1 0.0000000000 0.0000000000 -0.4333447586 H #2 1 0.0000000000 0.2677025344 0.2166723793 H #2 2 0.0000000000 -0.2677025344 0.2166723793 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.13693058 0.34804605 Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.06 seconds. Two-electron integral gradient ------------------------------ O #1 z -3.9647368388 H #2 y 5.3118516017 H #2 z 3.9647368388 O #1 0.0000000000 0.0000000000 -3.9647368388 H #2 1 0.0000000000 2.6559258009 1.9823684194 H #2 2 0.0000000000 -2.6559258009 1.9823684194 Evaluation of 2e integral derivatives required 0.20 seconds. Molecular gradient ------------------ O #1 z 0.0182774379 H #2 y -0.0226035584 H #2 z -0.0182774379 O #1 0.0000000000 0.0000000000 0.0182774379 H #2 1 0.0000000000 -0.0113017792 -0.0091387190 H #2 2 0.0000000000 0.0113017792 -0.0091387190 Molecular gradient norm 0.343E-01 Total dipole moment ------------------- au Debye z -0.83934546 -2.13342312 Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 0.00000000000000D+000 cpu in intexp 0.00000000000000D+000 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.2400 seconds. in runit xvdint 0 JODA beginning optimization cycle # 1. OriVec is 0.00000000000000D+000 -1.00000000000000 0.00000000000000D+000 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 1.81036 0.0145311 [R ] 1.81036 0.0145311 [A ] 1.82387 -0.0005553 Optimization cycle 1. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 1.000000 0.000000 A 0.000000 0.250000 The eigenvectors of the Hessian matrix: 1 2 R 0.000000 1.000000 A 1.000000 0.000000 The eigenvalues of the Hessian matrix: 0.25000 1.00000 Gradients along Hessian eigenvectors: -0.00056 0.02055 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.01470. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R 0.0145310806 -0.0076895151 0.9580000000 0.9503104849 A -0.0005553188 0.1272696874 104.5000000000 104.6272696874 -------------------------------------------------------------------------- Minimum force: 0.000555319 / RMS force: 0.010282526 9 150 1 Updating structure... Rotational constants (in cm-1): 9.6650971692 14.7874151842 27.9017827904 Rotational constants (in MHz): 289752.3643103890 443315.6166599677 836474.5217204051 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- O 8 0.00000000 0.00000000 0.12286670 H 1 0.00000000 -1.42116183 -0.97499186 H 1 0.00000000 1.42116183 -0.97499186 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) O H H [ 1] [ 2] [ 3] O [ 1] 0.00000 H [ 2] 0.95031 0.00000 H [ 3] 0.95031 1.50409 0.00000 Rotational constants (in cm-1): 9.6650971692 27.9017827904 14.7874151842 Rotational constants (in MHz): 289752.3643103889 836474.5217204049 443315.6166599676 There are 24 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.0086408406 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4432737704 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.2613693660 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 2350 integrals of symmetry type I I I I @TWOEL-I, 4467 integrals of symmetry type I J I J @TWOEL-I, 2860 integrals of symmetry type I I J J @TWOEL-I, 1735 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 11412. @MOLECU-I, Two electron integrals required 0.16000 seconds. @CHECKOUT-I, Total execution time : 0.1900 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 24 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 11 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-14) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 Memory information: 70743 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 0 -75.9713304014 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 1 -75.9612645250 0.3675343900D-02 largest error matrix element: -0.2264075772D-02 norm of error vector: 0.8185071727D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 2 -75.9612715285 0.1908518840D-02 largest error matrix element: -0.1453901448D-02 norm of error vector: 0.4154385122D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 3 -75.9612730233 0.8673509502D-03 largest error matrix element: -0.1850348243D-03 norm of error vector: 0.6637709456D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 4 -75.9612731379 0.1982954626D-03 largest error matrix element: -0.7306587707D-04 norm of error vector: 0.2116604468D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 5 -75.9612731512 0.8455766569D-04 largest error matrix element: 0.1373784068D-04 norm of error vector: 0.4456484039D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 6 -75.9612731519 0.2290790210D-04 largest error matrix element: 0.2029076672D-05 norm of error vector: 0.7191660655D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 7 -75.9612731520 0.3474553377D-05 largest error matrix element: 0.3770182187D-06 norm of error vector: 0.1033884750D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 8 -75.9612731520 0.4048163887D-06 largest error matrix element: -0.7028039934D-07 norm of error vector: 0.2205205600D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 9 -75.9612731520 0.8746512536D-07 largest error matrix element: -0.7260183131D-08 norm of error vector: 0.1851716836D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 10 -75.9612731520 0.7921851841D-08 largest error matrix element: 0.9206846239D-09 norm of error vector: 0.3422207809D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 11 -75.9612731520 0.1465520483D-08 largest error matrix element: -0.3981060409D-09 norm of error vector: 0.9166220347D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 12 -75.9612731520 0.3369197143D-09 largest error matrix element: 0.1022346370D-09 norm of error vector: 0.3737290243D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 13 -75.9612731520 0.1188802390D-09 largest error matrix element: 0.9700558497D-11 norm of error vector: 0.3115248347D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 14 -75.9612731520 0.1059585752D-10 largest error matrix element: 0.3636009515D-11 norm of error vector: 0.9592678934D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 15 -75.9612731520 0.3633648937D-11 largest error matrix element: 0.6726423615D-12 norm of error vector: 0.1549582499D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 16 -75.9612731520 0.6707967515D-12 largest error matrix element: -0.1246083924D-12 norm of error vector: 0.2812360200D-12 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 17 -75.9612731520 0.1246780457D-12 largest error matrix element: -0.1397141420D-13 norm of error vector: 0.6559681550D-13 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 18 -75.9612731520 0.1210143097D-13 largest error matrix element: -0.2270043070D-13 norm of error vector: 0.7628919100D-13 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 19 -75.9612731520 0.1565414465D-13 largest error matrix element: -0.1893494199D-13 norm of error vector: 0.6152425029D-13 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. E(SCF)= -75.9612731520 0.6772360450D-14 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 2 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5445606698 -559.0505496971 A1 A1 (1) 2 2 -1.3224611991 -35.9862969186 A1 A1 (1) 3 16 -0.7076313456 -19.2557874125 B2 B2 (3) 4 3 -0.5692579558 -15.4904248490 A1 A1 (1) 5 12 -0.4985969074 -13.5676240353 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1773159444 4.8250521295 A1 A1 (1) 7 17 0.2563770854 6.9764329743 B2 B2 (3) 8 18 0.8005014597 21.7829326349 B2 B2 (3) 9 5 0.8760244258 23.8380340508 A1 A1 (1) 10 6 1.1842543854 32.2254671569 A1 A1 (1) 11 13 1.2018524878 32.7043398386 B1 B1 (2) 12 19 1.2686490857 34.5219827333 B2 B2 (3) 13 7 1.3399006099 36.4608513434 A1 A1 (1) 14 23 1.5987619854 43.5048858501 A2 A2 (4) 15 8 1.6641474788 45.2841303217 A1 A1 (1) 16 14 1.8108902884 49.2772382659 B1 B1 (2) 17 20 2.0678011486 56.2681961102 B2 B2 (3) 18 21 2.5819419157 70.2587935781 B2 B2 (3) 19 9 2.6189728595 71.2664651372 A1 A1 (1) 20 15 3.3332865852 90.7040908651 B1 B1 (2) 21 24 3.3935061699 92.3427626491 A2 A2 (4) 22 10 3.5815291675 97.4591709235 A1 A1 (1) 23 11 3.9131826428 106.4839955778 A1 A1 (1) 24 22 4.2410610706 115.4060951176 B2 B2 (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 2 symmetry operations Reflection in the YZ-plane Reflection in the XZ-plane Integrals less than 1.00D-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 8 Number of symmetry independent atoms: 1 Highest orbital type: d 2 CGTO's of s type 2 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- Nuclear charge: 1 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 2 3 O #1 x 0 4 0 0 O #1 y 0 0 6 0 O #1 z 1 0 0 0 H #2 x 0 5 0 9 H #2 y 2 0 7 0 H #2 z 3 0 8 0 Cartesian Coordinates --------------------- Total number of coordinates: 9 1 O #1 x 0.0000000000 2 y 0.0000000000 3 z 0.1228667016 4 H #2 1 x 0.0000000000 5 y -1.4211618260 6 z -0.9749918563 7 H #2 2 x 0.0000000000 8 y 1.4211618260 9 z -0.9749918563 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 2 3 1 Symmetry 1 1 O #1 z 3 2 H #2 y 5 - 8 3 H #2 z 6 + 9 Symmetry 2 4 O #1 x 1 5 H #2 x 4 + 7 Symmetry 3 6 O #1 y 2 7 H #2 y 5 + 8 8 H #2 z 6 - 9 Symmetry 4 9 H #2 x 4 - 7 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 12 4 7 2 Symmetry 1 1 O #1 s 1 2 O #1 s 2 3 O #1 s 3 4 O #1 z 6 5 O #1 z 9 6 O #1 xx 10 7 O #1 yy 13 8 O #1 zz 15 9 H #2 s 16 + 17 10 H #2 s 18 + 19 11 H #2 y 22 - 23 12 H #2 z 24 + 25 Symmetry 2 13 O #1 x 4 14 O #1 x 7 15 O #1 xz 12 16 H #2 x 20 + 21 Symmetry 3 17 O #1 y 5 18 O #1 y 8 19 O #1 yz 14 20 H #2 s 16 - 17 21 H #2 s 18 - 19 22 H #2 y 22 + 23 23 H #2 z 24 - 25 Symmetry 4 24 O #1 xy 11 25 H #2 x 20 - 21 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 2 (x-translation) perturbation number: 4 perturbation 1 in 3 (y-translation) perturbation number: 6 perturbation 1 in 1 (z-translation) perturbation number: 1 relation for x-direction : 1 = - ( 2 ) relation for y-direction : 1 = - ( 2 ) relation for z-direction : 1 = - ( 3 ) 3 2 3 1 Translational invariance is used. Nuclear repulsion gradient -------------------------- O #1 z -3.0330036806 H #2 y 4.1737402530 H #2 z 3.0330036806 O #1 0.0000000000 0.0000000000 -3.0330036806 H #2 1 0.0000000000 2.0868701265 1.5165018403 H #2 2 0.0000000000 -2.0868701265 1.5165018403 Kinetic energy integral gradient -------------------------------- O #1 z -0.9405653898 H #2 y 1.2632382781 H #2 z 0.9405653898 O #1 0.0000000000 0.0000000000 -0.9405653898 H #2 1 0.0000000000 0.6316191391 0.4702826949 H #2 2 0.0000000000 -0.6316191391 0.4702826949 Nuclear attraction integral gradient ------------------------------------ O #1 z 8.4042359012 H #2 y -11.3442098582 H #2 z -8.4042359012 O #1 0.0000000000 0.0000000000 8.4042359012 H #2 1 0.0000000000 -5.6721049291 -4.2021179506 H #2 2 0.0000000000 5.6721049291 -4.2021179506 Reorthonormalization gradient ----------------------------- O #1 z -0.4345997211 H #2 y 0.5385846195 H #2 z 0.4345997211 O #1 0.0000000000 0.0000000000 -0.4345997211 H #2 1 0.0000000000 0.2692923097 0.2172998606 H #2 2 0.0000000000 -0.2692923097 0.2172998606 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.13173161 0.33483144 Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.05 seconds. Two-electron integral gradient ------------------------------ O #1 z -3.9878690518 H #2 y 5.3598109442 H #2 z 3.9878690518 O #1 0.0000000000 0.0000000000 -3.9878690518 H #2 1 0.0000000000 2.6799054721 1.9939345259 H #2 2 0.0000000000 -2.6799054721 1.9939345259 Evaluation of 2e integral derivatives required 0.20 seconds. Molecular gradient ------------------ O #1 z 0.0081980578 H #2 y -0.0088357633 H #2 z -0.0081980578 O #1 0.0000000000 0.0000000000 0.0081980578 H #2 1 0.0000000000 -0.0044178817 -0.0040990289 H #2 2 0.0000000000 0.0044178817 -0.0040990289 Molecular gradient norm 0.146E-01 Total dipole moment ------------------- au Debye z -0.83531849 -2.12318749 Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 0.00000000000000D+000 cpu in intexp 2.99999788403511D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.2300 seconds. in runit xvdint 0 JODA beginning optimization cycle # 2. Retrieving information from last optimization cycle. OriVec is 0.00000000000000D+000 -1.00000000000000 1.17181203894271D-016 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 1.79583 0.0060021 [R ] 1.79583 0.0060021 [A ] 1.82609 -0.0009752 Hessian from cycle 1 read. BFGS update using last two gradients and previous step. Optimization cycle 2. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 0.592079 0.047452 A 0.047452 0.249986 The eigenvectors of the Hessian matrix: 1 2 R 0.134896 0.990860 A -0.990860 0.134896 The eigenvalues of the Hessian matrix: 0.24353 0.59854 Gradients along Hessian eigenvectors: 0.00211 0.00828 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.01248. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R 0.0060020699 -0.0055660805 0.9503104849 0.9447444044 A -0.0009751742 0.3852866409 104.6272696874 105.0125563283 -------------------------------------------------------------------------- Minimum force: 0.000975174 / RMS force: 0.004299756 9 150 1 Updating structure... Rotational constants (in cm-1): 9.7756076355 14.8849174009 28.4792112589 Rotational constants (in MHz): 293065.3852058311 446238.6599923475 853785.3941339337 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- O 8 0.00000000 0.00000000 0.12161474 H 1 0.00000000 -1.41649959 -0.96505705 H 1 0.00000000 1.41649959 -0.96505705 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) O H H [ 1] [ 2] [ 3] O [ 1] 0.00000 H [ 2] 0.94474 0.00000 H [ 3] 0.94474 1.49916 0.00000 Rotational constants (in cm-1): 9.7756076355 28.4792112589 14.8849174009 Rotational constants (in MHz): 293065.3852058311 853785.3941339337 446238.6599923475 There are 24 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.0086408406 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4432737704 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.3150190575 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.02000 seconds. @TWOEL-I, 2350 integrals of symmetry type I I I I @TWOEL-I, 4467 integrals of symmetry type I J I J @TWOEL-I, 2860 integrals of symmetry type I I J J @TWOEL-I, 1735 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 11412. @MOLECU-I, Two electron integrals required 0.15000 seconds. @CHECKOUT-I, Total execution time : 0.1800 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 24 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 11 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-14) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 Memory information: 70743 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 0 -75.9687085453 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 1 -75.9613333215 0.2960142370D-02 largest error matrix element: -0.1616660195D-02 norm of error vector: 0.5745931523D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 2 -75.9613371222 0.1446887872D-02 largest error matrix element: 0.1024823484D-02 norm of error vector: 0.2919612641D-02 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 3 -75.9613378864 0.6318551632D-03 largest error matrix element: 0.1557663777D-03 norm of error vector: 0.5452843592D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 4 -75.9613379711 0.1860145325D-03 largest error matrix element: 0.5577978649D-04 norm of error vector: 0.1708943490D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 5 -75.9613379803 0.6678564071D-04 largest error matrix element: 0.1123328662D-04 norm of error vector: 0.3621996650D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 6 -75.9613379808 0.1955267573D-04 largest error matrix element: -0.1513087844D-05 norm of error vector: 0.5111762022D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 7 -75.9613379808 0.2256909291D-05 largest error matrix element: 0.2775182324D-06 norm of error vector: 0.7662606906D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 8 -75.9613379808 0.2933192458D-06 largest error matrix element: -0.5400850367D-07 norm of error vector: 0.1579178028D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 9 -75.9613379808 0.6158448806D-07 largest error matrix element: -0.4839664666D-08 norm of error vector: 0.1331972580D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 10 -75.9613379808 0.5252189350D-08 largest error matrix element: -0.8130541766D-09 norm of error vector: 0.2464231077D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 11 -75.9613379808 0.9426777137D-09 largest error matrix element: 0.1064977644D-09 norm of error vector: 0.3824910224D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 12 -75.9613379808 0.1134216054D-09 largest error matrix element: 0.3476554745D-10 norm of error vector: 0.1050294552D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 13 -75.9613379808 0.3156064299D-10 largest error matrix element: -0.8064927161D-11 norm of error vector: 0.2507556527D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 14 -75.9613379808 0.6625922033D-11 largest error matrix element: -0.1038702060D-11 norm of error vector: 0.3419191364D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 15 -75.9613379808 0.1045052933D-11 largest error matrix element: 0.3002891971D-12 norm of error vector: 0.7580920031D-12 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 16 -75.9613379808 0.2748912209D-12 largest error matrix element: 0.7822188291D-13 norm of error vector: 0.1971274487D-12 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 17 -75.9613379808 0.8892886427D-13 largest error matrix element: -0.2165529742D-13 norm of error vector: 0.6323749520D-13 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 18 -75.9613379808 0.1310063169D-13 largest error matrix element: -0.2093064736D-13 norm of error vector: 0.6564622852D-13 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. E(SCF)= -75.9613379808 0.4829470157D-14 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 2 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5434517206 -559.0203734041 A1 A1 (1) 2 2 -1.3250895707 -36.0578191373 A1 A1 (1) 3 16 -0.7114264342 -19.3590578787 B2 B2 (3) 4 3 -0.5695143567 -15.4974019307 A1 A1 (1) 5 12 -0.4989037800 -13.5759745326 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1782365014 4.8501019668 A1 A1 (1) 7 17 0.2571400445 6.9971943189 B2 B2 (3) 8 18 0.8061971233 21.9379208039 B2 B2 (3) 9 5 0.8802540336 23.9531284833 A1 A1 (1) 10 6 1.1838136381 32.2134737144 A1 A1 (1) 11 13 1.2018228625 32.7035336863 B1 B1 (2) 12 19 1.2679644908 34.5033538064 B2 B2 (3) 13 7 1.3391085481 36.4392980673 A1 A1 (1) 14 23 1.5988623619 43.5076172551 A2 A2 (4) 15 8 1.6683412686 45.3982500920 A1 A1 (1) 16 14 1.8143445812 49.3712351280 B1 B1 (2) 17 20 2.0717430341 56.3754611578 B2 B2 (3) 18 21 2.5973772864 70.6788148482 B2 B2 (3) 19 9 2.6311351946 71.5974218437 A1 A1 (1) 20 15 3.3363670993 90.7879166083 B1 B1 (2) 21 24 3.4011451807 92.5506324235 A2 A2 (4) 22 10 3.5876321071 97.6252417286 A1 A1 (1) 23 11 3.9239395467 106.7767082407 A1 A1 (1) 24 22 4.2448633228 115.5095605182 B2 B2 (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 2 symmetry operations Reflection in the YZ-plane Reflection in the XZ-plane Integrals less than 1.00D-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 8 Number of symmetry independent atoms: 1 Highest orbital type: d 2 CGTO's of s type 2 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- Nuclear charge: 1 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 2 3 O #1 x 0 4 0 0 O #1 y 0 0 6 0 O #1 z 1 0 0 0 H #2 x 0 5 0 9 H #2 y 2 0 7 0 H #2 z 3 0 8 0 Cartesian Coordinates --------------------- Total number of coordinates: 9 1 O #1 x 0.0000000000 2 y 0.0000000000 3 z 0.1216147350 4 H #2 1 x 0.0000000000 5 y -1.4164995867 6 z -0.9650570470 7 H #2 2 x 0.0000000000 8 y 1.4164995867 9 z -0.9650570470 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 2 3 1 Symmetry 1 1 O #1 z 3 2 H #2 y 5 - 8 3 H #2 z 6 + 9 Symmetry 2 4 O #1 x 1 5 H #2 x 4 + 7 Symmetry 3 6 O #1 y 2 7 H #2 y 5 + 8 8 H #2 z 6 - 9 Symmetry 4 9 H #2 x 4 - 7 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 12 4 7 2 Symmetry 1 1 O #1 s 1 2 O #1 s 2 3 O #1 s 3 4 O #1 z 6 5 O #1 z 9 6 O #1 xx 10 7 O #1 yy 13 8 O #1 zz 15 9 H #2 s 16 + 17 10 H #2 s 18 + 19 11 H #2 y 22 - 23 12 H #2 z 24 + 25 Symmetry 2 13 O #1 x 4 14 O #1 x 7 15 O #1 xz 12 16 H #2 x 20 + 21 Symmetry 3 17 O #1 y 5 18 O #1 y 8 19 O #1 yz 14 20 H #2 s 16 - 17 21 H #2 s 18 - 19 22 H #2 y 22 + 23 23 H #2 z 24 - 25 Symmetry 4 24 O #1 xy 11 25 H #2 x 20 - 21 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 2 (x-translation) perturbation number: 4 perturbation 1 in 3 (y-translation) perturbation number: 6 perturbation 1 in 1 (z-translation) perturbation number: 1 relation for x-direction : 1 = - ( 2 ) relation for y-direction : 1 = - ( 2 ) relation for z-direction : 1 = - ( 3 ) 3 2 3 1 Translational invariance is used. Nuclear repulsion gradient -------------------------- O #1 z -3.0554734421 H #2 y 4.2320677982 H #2 z 3.0554734421 O #1 0.0000000000 0.0000000000 -3.0554734421 H #2 1 0.0000000000 2.1160338991 1.5277367211 H #2 2 0.0000000000 -2.1160338991 1.5277367211 Kinetic energy integral gradient -------------------------------- O #1 z -0.9453567726 H #2 y 1.2813160656 H #2 z 0.9453567726 O #1 0.0000000000 0.0000000000 -0.9453567726 H #2 1 0.0000000000 0.6406580328 0.4726783863 H #2 2 0.0000000000 -0.6406580328 0.4726783863 Nuclear attraction integral gradient ------------------------------------ O #1 z 8.4197879172 H #2 y -11.4651946128 H #2 z -8.4197879172 O #1 0.0000000000 0.0000000000 8.4197879172 H #2 1 0.0000000000 -5.7325973064 -4.2098939586 H #2 2 0.0000000000 5.7325973064 -4.2098939586 Reorthonormalization gradient ----------------------------- O #1 z -0.4335631711 H #2 y 0.5419991491 H #2 z 0.4335631711 O #1 0.0000000000 0.0000000000 -0.4335631711 H #2 1 0.0000000000 0.2709995746 0.2167815856 H #2 2 0.0000000000 -0.2709995746 0.2167815856 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.12658033 0.32173808 Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.06 seconds. Two-electron integral gradient ------------------------------ O #1 z -3.9854330423 H #2 y 5.4105751225 H #2 z 3.9854330423 O #1 0.0000000000 0.0000000000 -3.9854330423 H #2 1 0.0000000000 2.7052875613 1.9927165211 H #2 2 0.0000000000 -2.7052875613 1.9927165211 Evaluation of 2e integral derivatives required 0.08 seconds. Molecular gradient ------------------ O #1 z -0.0000385109 H #2 y 0.0007635227 H #2 z 0.0000385109 O #1 0.0000000000 0.0000000000 -0.0000385109 H #2 1 0.0000000000 0.0003817613 0.0000192555 H #2 2 0.0000000000 -0.0003817613 0.0000192555 Molecular gradient norm 0.765E-03 Total dipole moment ------------------- au Debye z -0.83061589 -2.11123454 Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 0.00000000000000D+000 cpu in intexp 1.00000053644180D-002 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.1300 seconds. in runit xvdint 0 JODA beginning optimization cycle # 3. Retrieving information from last optimization cycle. OriVec is 0.00000000000000D+000 -1.00000000000000 -1.17566891831637D-016 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 1.78531 -0.0003146 [R ] 1.78531 -0.0003146 [A ] 1.83281 -0.0003876 Hessian from cycle 2 read. BFGS update using last two gradients and previous step. Optimization cycle 3. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 0.632821 0.071411 A 0.071411 0.245349 The eigenvectors of the Hessian matrix: 1 2 R 0.175658 0.984451 A -0.984451 0.175658 The eigenvalues of the Hessian matrix: 0.23261 0.64556 Gradients along Hessian eigenvectors: 0.00030 -0.00051 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00147. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R -0.0003146174 0.0002030562 0.9447444044 0.9449474606 A -0.0003875739 0.0814594066 105.0125563283 105.0940157350 -------------------------------------------------------------------------- Minimum force: 0.000314617 / RMS force: 0.000352986 9 150 1 Updating structure... Rotational constants (in cm-1): 9.7706236854 14.8623139079 28.5198175739 Rotational constants (in MHz): 292915.9701211236 445561.0242248206 855002.7410014441 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- O 8 0.00000000 0.00000000 0.12152813 H 1 0.00000000 -1.41757633 -0.96436978 H 1 0.00000000 1.41757633 -0.96436978 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) O H H [ 1] [ 2] [ 3] O [ 1] 0.00000 H [ 2] 0.94495 0.00000 H [ 3] 0.94495 1.50030 0.00000 Rotational constants (in cm-1): 9.7706236854 28.5198175739 14.8623139079 Rotational constants (in MHz): 292915.9701211236 855002.7410014445 445561.0242248207 There are 24 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.0086408406 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4432737704 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.3128251263 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 2350 integrals of symmetry type I I I I @TWOEL-I, 4467 integrals of symmetry type I J I J @TWOEL-I, 2860 integrals of symmetry type I I J J @TWOEL-I, 1735 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 11412. @MOLECU-I, Two electron integrals required 0.06000 seconds. @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 24 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 11 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-14) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 Memory information: 70743 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 0 -75.9610900651 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 1 -75.9613384581 0.3152102060D-03 largest error matrix element: 0.9076943828D-04 norm of error vector: 0.3497645095D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 2 -75.9613384698 0.6863096861D-04 largest error matrix element: 0.4537456926D-04 norm of error vector: 0.1503368368D-03 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 3 -75.9613384720 0.3196331689D-04 largest error matrix element: -0.1319075516D-04 norm of error vector: 0.3574498486D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 4 -75.9613384722 0.8571821016D-05 largest error matrix element: -0.2658041969D-05 norm of error vector: 0.8044842973D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 5 -75.9613384722 0.3512338109D-05 largest error matrix element: 0.5775840587D-06 norm of error vector: 0.2071158856D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 6 -75.9613384722 0.1076146675D-05 largest error matrix element: -0.5955543802D-07 norm of error vector: 0.2201196055D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 7 -75.9613384722 0.1034520899D-06 largest error matrix element: -0.9426983982D-08 norm of error vector: 0.2357109688D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 8 -75.9613384722 0.7778445887D-08 largest error matrix element: 0.2516182055D-08 norm of error vector: 0.5760404806D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 9 -75.9613384722 0.2697970181D-08 largest error matrix element: 0.3246323422D-09 norm of error vector: 0.7416027333D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 10 -75.9613384722 0.3897482337D-09 largest error matrix element: 0.3486681361D-10 norm of error vector: 0.1205011105D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 11 -75.9613384722 0.2663158583D-10 largest error matrix element: 0.1487142537D-10 norm of error vector: 0.3536039837D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 12 -75.9613384722 0.1162081542D-10 largest error matrix element: -0.2494700062D-11 norm of error vector: 0.6066417011D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 13 -75.9613384722 0.2176703262D-11 largest error matrix element: 0.5643489162D-12 norm of error vector: 0.1763941773D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 14 -75.9613384722 0.8489875469D-12 largest error matrix element: -0.1009998911D-12 norm of error vector: 0.4065295204D-12 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 15 -75.9613384722 0.2167155344D-12 largest error matrix element: 0.3331550826D-13 norm of error vector: 0.9457140697D-13 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 16 -75.9613384722 0.2509104036D-13 largest error matrix element: -0.1878861398D-13 norm of error vector: 0.6845380400D-13 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 17 -75.9613384722 0.1981748099D-13 largest error matrix element: 0.1253920519D-13 norm of error vector: 0.3985458255D-13 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 18 -75.9613384722 0.1126876370D-13 largest error matrix element: 0.1339126430D-13 norm of error vector: 0.3908866366D-13 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. E(SCF)= -75.9613384722 0.7216449660D-14 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 2 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5434407785 -559.0200756517 A1 A1 (1) 2 2 -1.3249101293 -36.0529362487 A1 A1 (1) 3 16 -0.7114704032 -19.3602543468 B2 B2 (3) 4 3 -0.5693118968 -15.4918926711 A1 A1 (1) 5 12 -0.4988566441 -13.5746918905 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1782235208 4.8497487421 A1 A1 (1) 7 17 0.2571010150 6.9961322647 B2 B2 (3) 8 18 0.8063487595 21.9420470707 B2 B2 (3) 9 5 0.8796683011 23.9371897599 A1 A1 (1) 10 6 1.1838128262 32.2134516229 A1 A1 (1) 11 13 1.2018495063 32.7042587062 B1 B1 (2) 12 19 1.2679063578 34.5017719128 B2 B2 (3) 13 7 1.3389547815 36.4351138315 A1 A1 (1) 14 23 1.5985426042 43.4989161336 A2 A2 (4) 15 8 1.6694502311 45.4284267458 A1 A1 (1) 16 14 1.8147607291 49.3825591840 B1 B1 (2) 17 20 2.0709393058 56.3535904177 B2 B2 (3) 18 21 2.5971085463 70.6715019991 B2 B2 (3) 19 9 2.6305619231 71.5818222031 A1 A1 (1) 20 15 3.3357004105 90.7697749337 B1 B1 (2) 21 24 3.4012701121 92.5540320083 A2 A2 (4) 22 10 3.5868564422 97.6041346371 A1 A1 (1) 23 11 3.9243962474 106.7891358015 A1 A1 (1) 24 22 4.2441070605 115.4889814047 B2 B2 (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0200 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 2 symmetry operations Reflection in the YZ-plane Reflection in the XZ-plane Integrals less than 1.00D-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 8 Number of symmetry independent atoms: 1 Highest orbital type: d 2 CGTO's of s type 2 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- Nuclear charge: 1 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 2 3 O #1 x 0 4 0 0 O #1 y 0 0 6 0 O #1 z 1 0 0 0 H #2 x 0 5 0 9 H #2 y 2 0 7 0 H #2 z 3 0 8 0 Cartesian Coordinates --------------------- Total number of coordinates: 9 1 O #1 x 0.0000000000 2 y 0.0000000000 3 z 0.1215281271 4 H #2 1 x 0.0000000000 5 y -1.4175763260 6 z -0.9643697816 7 H #2 2 x 0.0000000000 8 y 1.4175763260 9 z -0.9643697816 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 2 3 1 Symmetry 1 1 O #1 z 3 2 H #2 y 5 - 8 3 H #2 z 6 + 9 Symmetry 2 4 O #1 x 1 5 H #2 x 4 + 7 Symmetry 3 6 O #1 y 2 7 H #2 y 5 + 8 8 H #2 z 6 - 9 Symmetry 4 9 H #2 x 4 - 7 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 12 4 7 2 Symmetry 1 1 O #1 s 1 2 O #1 s 2 3 O #1 s 3 4 O #1 z 6 5 O #1 z 9 6 O #1 xx 10 7 O #1 yy 13 8 O #1 zz 15 9 H #2 s 16 + 17 10 H #2 s 18 + 19 11 H #2 y 22 - 23 12 H #2 z 24 + 25 Symmetry 2 13 O #1 x 4 14 O #1 x 7 15 O #1 xz 12 16 H #2 x 20 + 21 Symmetry 3 17 O #1 y 5 18 O #1 y 8 19 O #1 yz 14 20 H #2 s 16 - 17 21 H #2 s 18 - 19 22 H #2 y 22 + 23 23 H #2 z 24 - 25 Symmetry 4 24 O #1 xy 11 25 H #2 x 20 - 21 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 2 (x-translation) perturbation number: 4 perturbation 1 in 3 (y-translation) perturbation number: 6 perturbation 1 in 1 (z-translation) perturbation number: 1 relation for x-direction : 1 = - ( 2 ) relation for y-direction : 1 = - ( 2 ) relation for z-direction : 1 = - ( 3 ) 3 2 3 1 Translational invariance is used. Nuclear repulsion gradient -------------------------- O #1 z -3.0513295745 H #2 y 4.2321479363 H #2 z 3.0513295745 O #1 0.0000000000 0.0000000000 -3.0513295745 H #2 1 0.0000000000 2.1160739681 1.5256647873 H #2 2 0.0000000000 -2.1160739681 1.5256647873 Kinetic energy integral gradient -------------------------------- O #1 z -0.9437414759 H #2 y 1.2816414536 H #2 z 0.9437414759 O #1 0.0000000000 0.0000000000 -0.9437414759 H #2 1 0.0000000000 0.6408207268 0.4718707380 H #2 2 0.0000000000 -0.6408207268 0.4718707380 Nuclear attraction integral gradient ------------------------------------ O #1 z 8.4075199693 H #2 y -11.4699758654 H #2 z -8.4075199693 O #1 0.0000000000 0.0000000000 8.4075199693 H #2 1 0.0000000000 -5.7349879327 -4.2037599847 H #2 2 0.0000000000 5.7349879327 -4.2037599847 Reorthonormalization gradient ----------------------------- O #1 z -0.4329980012 H #2 y 0.5422704216 H #2 z 0.4329980012 O #1 0.0000000000 0.0000000000 -0.4329980012 H #2 1 0.0000000000 0.2711352108 0.2164990006 H #2 2 0.0000000000 -0.2711352108 0.2164990006 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.12630179 0.32103010 Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.03 seconds. Two-electron integral gradient ------------------------------ O #1 z -3.9793871167 H #2 y 5.4140470567 H #2 z 3.9793871167 O #1 0.0000000000 0.0000000000 -3.9793871167 H #2 1 0.0000000000 2.7070235284 1.9896935584 H #2 2 0.0000000000 -2.7070235284 1.9896935584 Evaluation of 2e integral derivatives required 0.07 seconds. Molecular gradient ------------------ O #1 z 0.0000638010 H #2 y 0.0001310028 H #2 z -0.0000638010 O #1 0.0000000000 0.0000000000 0.0000638010 H #2 1 0.0000000000 0.0000655014 -0.0000319005 H #2 2 0.0000000000 -0.0000655014 -0.0000319005 Molecular gradient norm 0.159E-03 Total dipole moment ------------------- au Debye z -0.83021276 -2.11020988 Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 0.00000000000000D+000 cpu in intexp 0.00000000000000D+000 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.0900 seconds. in runit xvdint 0 JODA beginning optimization cycle # 4. Retrieving information from last optimization cycle. OriVec is 0.00000000000000D+000 -1.00000000000000 1.17477592308873D-016 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 1.78569 -0.0000326 [R ] 1.78569 -0.0000326 [A ] 1.83424 -0.0001163 Hessian from cycle 3 read. BFGS update using last two gradients and previous step. Optimization cycle 4. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 0.647226 0.033486 A 0.033486 0.177989 The eigenvectors of the Hessian matrix: 1 2 R 0.070824 0.997489 A -0.997489 0.070824 The eigenvalues of the Hessian matrix: 0.17561 0.64960 Gradients along Hessian eigenvectors: 0.00011 -0.00005 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00065. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R -0.0000325994 0.0000141362 0.9449474606 0.9449615968 A -0.0001163492 0.0370463079 105.0940157350 105.1310620428 -------------------------------------------------------------------------- Minimum force: 0.000032599 / RMS force: 0.000085440 9 150 1 Updating structure... Rotational constants (in cm-1): 9.7699753640 14.8545125050 28.5430545977 Rotational constants (in MHz): 292896.5339316747 445327.1440142106 855699.3695480709 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- O 8 0.00000000 0.00000000 0.12147865 H 1 0.00000000 -1.41794852 -0.96397715 H 1 0.00000000 1.41794852 -0.96397715 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) O H H [ 1] [ 2] [ 3] O [ 1] 0.00000 H [ 2] 0.94496 0.00000 H [ 3] 0.94496 1.50069 0.00000 Rotational constants (in cm-1): 9.7699753640 28.5430545977 14.8545125050 Rotational constants (in MHz): 292896.5339316747 855699.3695480711 445327.1440142107 There are 24 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.0086408406 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4432737704 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.3125985028 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 2350 integrals of symmetry type I I I I @TWOEL-I, 4467 integrals of symmetry type I J I J @TWOEL-I, 2860 integrals of symmetry type I I J J @TWOEL-I, 1735 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 11412. @MOLECU-I, Two electron integrals required 0.06000 seconds. @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0000 seconds. in runit xvmol2ja 0 There are 24 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 11 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-14) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 Memory information: 70743 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 0 -75.9613280298 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 1 -75.9613385095 0.1368260371D-03 largest error matrix element: -0.2458314427D-04 norm of error vector: 0.9830349250D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 2 -75.9613385109 0.2000977930D-04 largest error matrix element: 0.1277729001D-04 norm of error vector: 0.3318300935D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 3 -75.9613385111 0.1140155492D-04 largest error matrix element: 0.5480586712D-05 norm of error vector: 0.1633209637D-04 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 4 -75.9613385111 0.3981110975D-05 largest error matrix element: 0.1144961935D-05 norm of error vector: 0.3395996819D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 5 -75.9613385111 0.1853215523D-05 largest error matrix element: 0.1751409371D-06 norm of error vector: 0.6577529988D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 6 -75.9613385111 0.3223077554D-06 largest error matrix element: 0.1432570530D-07 norm of error vector: 0.5489085884D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 7 -75.9613385111 0.2003800459D-07 largest error matrix element: 0.8624100266D-09 norm of error vector: 0.4053213170D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 8 -75.9613385111 0.6840962241D-09 largest error matrix element: -0.2319035949D-09 norm of error vector: 0.1010406486D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 9 -75.9613385111 0.3103336477D-09 largest error matrix element: 0.5856867899D-10 norm of error vector: 0.1389536094D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 10 -75.9613385111 0.6000067110D-10 largest error matrix element: -0.7349470499D-11 norm of error vector: 0.1630461046D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 11 -75.9613385111 0.7752243292D-11 largest error matrix element: -0.1197756192D-11 norm of error vector: 0.3475878718D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 12 -75.9613385111 0.1355360268D-11 largest error matrix element: 0.2016404681D-12 norm of error vector: 0.7118924455D-12 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 13 -75.9613385111 0.2425837309D-12 largest error matrix element: -0.7142583441D-13 norm of error vector: 0.2336295722D-12 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 14 -75.9613385111 0.1449396159D-12 largest error matrix element: -0.3028736522D-13 norm of error vector: 0.6972811822D-13 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 15 -75.9613385111 0.3297362383D-13 largest error matrix element: 0.1360314918D-13 norm of error vector: 0.5232536118D-13 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 16 -75.9613385111 0.1010302952D-13 largest error matrix element: 0.1854966262D-13 norm of error vector: 0.5295224448D-13 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. E(SCF)= -75.9613385111 0.8937295348D-14 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 2 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5434231019 -559.0195946443 A1 A1 (1) 2 2 -1.3248704160 -36.0518555865 A1 A1 (1) 3 16 -0.7115335347 -19.3619722552 B2 B2 (3) 4 3 -0.5692343791 -15.4897832878 A1 A1 (1) 5 12 -0.4988416244 -13.5742831798 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1782293146 4.8499064006 A1 A1 (1) 7 17 0.2570944870 6.9959546265 B2 B2 (3) 8 18 0.8064781926 21.9455691525 B2 B2 (3) 9 5 0.8794858048 23.9322237406 A1 A1 (1) 10 6 1.1838070592 32.2132946918 A1 A1 (1) 11 13 1.2018595010 32.7045306780 B1 B1 (2) 12 19 1.2678752383 34.5009251025 B2 B2 (3) 13 7 1.3388846856 36.4332064081 A1 A1 (1) 14 23 1.5984169121 43.4954958491 A2 A2 (4) 15 8 1.6699418743 45.4418051461 A1 A1 (1) 16 14 1.8149680754 49.3882014107 B1 B1 (2) 17 20 2.0706669689 56.3461796921 B2 B2 (3) 18 21 2.5971884396 70.6736760245 B2 B2 (3) 19 9 2.6304800264 71.5795936628 A1 A1 (1) 20 15 3.3354714703 90.7635451029 B1 B1 (2) 21 24 3.4014118632 92.5578892840 A2 A2 (4) 22 10 3.5866170875 97.5976214118 A1 A1 (1) 23 11 3.9247107975 106.7976952148 A1 A1 (1) 24 22 4.2438506930 115.4820052318 B2 B2 (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0200 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 2 symmetry operations Reflection in the YZ-plane Reflection in the XZ-plane Integrals less than 1.00D-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 8 Number of symmetry independent atoms: 1 Highest orbital type: d 2 CGTO's of s type 2 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- Nuclear charge: 1 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 2 3 O #1 x 0 4 0 0 O #1 y 0 0 6 0 O #1 z 1 0 0 0 H #2 x 0 5 0 9 H #2 y 2 0 7 0 H #2 z 3 0 8 0 Cartesian Coordinates --------------------- Total number of coordinates: 9 1 O #1 x 0.0000000000 2 y 0.0000000000 3 z 0.1214786487 4 H #2 1 x 0.0000000000 5 y -1.4179485238 6 z -0.9639771529 7 H #2 2 x 0.0000000000 8 y 1.4179485238 9 z -0.9639771529 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 2 3 1 Symmetry 1 1 O #1 z 3 2 H #2 y 5 - 8 3 H #2 z 6 + 9 Symmetry 2 4 O #1 x 1 5 H #2 x 4 + 7 Symmetry 3 6 O #1 y 2 7 H #2 y 5 + 8 8 H #2 z 6 - 9 Symmetry 4 9 H #2 x 4 - 7 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 12 4 7 2 Symmetry 1 1 O #1 s 1 2 O #1 s 2 3 O #1 s 3 4 O #1 z 6 5 O #1 z 9 6 O #1 xx 10 7 O #1 yy 13 8 O #1 zz 15 9 H #2 s 16 + 17 10 H #2 s 18 + 19 11 H #2 y 22 - 23 12 H #2 z 24 + 25 Symmetry 2 13 O #1 x 4 14 O #1 x 7 15 O #1 xz 12 16 H #2 x 20 + 21 Symmetry 3 17 O #1 y 5 18 O #1 y 8 19 O #1 yz 14 20 H #2 s 16 - 17 21 H #2 s 18 - 19 22 H #2 y 22 + 23 23 H #2 z 24 - 25 Symmetry 4 24 O #1 xy 11 25 H #2 x 20 - 21 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 2 (x-translation) perturbation number: 4 perturbation 1 in 3 (y-translation) perturbation number: 6 perturbation 1 in 1 (z-translation) perturbation number: 1 relation for x-direction : 1 = - ( 2 ) relation for y-direction : 1 = - ( 2 ) relation for z-direction : 1 = - ( 3 ) 3 2 3 1 Translational invariance is used. Nuclear repulsion gradient -------------------------- O #1 z -3.0499503895 H #2 y 4.2328843800 H #2 z 3.0499503895 O #1 0.0000000000 0.0000000000 -3.0499503895 H #2 1 0.0000000000 2.1164421900 1.5249751948 H #2 2 0.0000000000 -2.1164421900 1.5249751948 Kinetic energy integral gradient -------------------------------- O #1 z -0.9431550186 H #2 y 1.2819875400 H #2 z 0.9431550186 O #1 0.0000000000 0.0000000000 -0.9431550186 H #2 1 0.0000000000 0.6409937700 0.4715775093 H #2 2 0.0000000000 -0.6409937700 0.4715775093 Nuclear attraction integral gradient ------------------------------------ O #1 z 8.4028165300 H #2 y -11.4733266082 H #2 z -8.4028165300 O #1 0.0000000000 0.0000000000 8.4028165300 H #2 1 0.0000000000 -5.7366633041 -4.2014082650 H #2 2 0.0000000000 5.7366633041 -4.2014082650 Reorthonormalization gradient ----------------------------- O #1 z -0.4327598198 H #2 y 0.5424184835 H #2 z 0.4327598198 O #1 0.0000000000 0.0000000000 -0.4327598198 H #2 1 0.0000000000 0.2712092417 0.2163799099 H #2 2 0.0000000000 -0.2712092417 0.2163799099 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.12612956 0.32059232 Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.02 seconds. Two-electron integral gradient ------------------------------ O #1 z -3.9769468874 H #2 y 5.4160332552 H #2 z 3.9769468874 O #1 0.0000000000 0.0000000000 -3.9769468874 H #2 1 0.0000000000 2.7080166276 1.9884734437 H #2 2 0.0000000000 -2.7080166276 1.9884734437 Evaluation of 2e integral derivatives required 0.07 seconds. Molecular gradient ------------------ O #1 z 0.0000044147 H #2 y -0.0000029495 H #2 z -0.0000044147 O #1 0.0000000000 0.0000000000 0.0000044147 H #2 1 0.0000000000 -0.0000014747 -0.0000022074 H #2 2 0.0000000000 0.0000014747 -0.0000022074 Molecular gradient norm 0.690E-05 Total dipole moment ------------------- au Debye z -0.82999556 -2.10965781 Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 0.00000000000000D+000 cpu in intexp 0.00000000000000D+000 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.0800 seconds. in runit xvdint 0 JODA beginning optimization cycle # 5. Retrieving information from last optimization cycle. OriVec is 0.00000000000000D+000 -1.00000000000000 3.91489185260852D-017 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 1.78572 0.0000025 [R ] 1.78572 0.0000025 [A ] 1.83488 -0.0000015 Hessian from cycle 4 read. BFGS update using last two gradients and previous step. Optimization cycle 5. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 0.652007 0.038702 A 0.038702 0.175319 The eigenvectors of the Hessian matrix: 1 2 R 0.080401 0.996763 A -0.996763 0.080401 The eigenvalues of the Hessian matrix: 0.17220 0.65513 Gradients along Hessian eigenvectors: 0.00000 0.00000 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00001. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R 0.0000025128 -0.0000022628 0.9449615968 0.9449593341 A -0.0000015292 0.0005762275 105.1310620428 105.1316382703 -------------------------------------------------------------------------- Minimum force: 0.000001529 / RMS force: 0.000002080 9 150 1 Updating structure... Rotational constants (in cm-1): 9.7700166174 14.8544692841 28.5435662913 Rotational constants (in MHz): 292897.7706756923 445325.8482839601 855714.7097390062 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- O 8 0.00000000 0.00000000 0.12147756 H 1 0.00000000 -1.41795059 -0.96396851 H 1 0.00000000 1.41795059 -0.96396851 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) O H H [ 1] [ 2] [ 3] O [ 1] 0.00000 H [ 2] 0.94496 0.00000 H [ 3] 0.94496 1.50069 0.00000 Rotational constants (in cm-1): 9.7700166174 28.5435662913 14.8544692841 Rotational constants (in MHz): 292897.7706756923 855714.7097390060 445325.8482839601 There are 24 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.0086408406 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4432737704 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.3126194451 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 2350 integrals of symmetry type I I I I @TWOEL-I, 4467 integrals of symmetry type I J I J @TWOEL-I, 2860 integrals of symmetry type I I J J @TWOEL-I, 1735 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 11412. @MOLECU-I, Two electron integrals required 0.06000 seconds. @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 24 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 11 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-14) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 Memory information: 70743 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 0 -75.9613416027 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 1 -75.9613385111 0.1919843981D-05 largest error matrix element: 0.6169456805D-06 norm of error vector: 0.2350142891D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 2 -75.9613385111 0.6841372516D-06 largest error matrix element: 0.3876577341D-06 norm of error vector: 0.1133555491D-05 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 3 -75.9613385111 0.2873482065D-06 largest error matrix element: -0.1125373951D-06 norm of error vector: 0.3527127674D-06 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 4 -75.9613385111 0.1501993125D-06 largest error matrix element: 0.2469845763D-07 norm of error vector: 0.8691983265D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 5 -75.9613385111 0.3407119575D-07 largest error matrix element: -0.6161032196D-08 norm of error vector: 0.1903225769D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 6 -75.9613385111 0.1062860489D-07 largest error matrix element: -0.6639992514D-09 norm of error vector: 0.2142871464D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 7 -75.9613385111 0.7905857080D-09 largest error matrix element: 0.1256717192D-09 norm of error vector: 0.3830568823D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 8 -75.9613385111 0.1372959524D-09 largest error matrix element: -0.2775887203D-10 norm of error vector: 0.7371655281D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 9 -75.9613385111 0.3168987295D-10 largest error matrix element: -0.1827445910D-11 norm of error vector: 0.7636085498D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 10 -75.9613385111 0.2412292588D-11 largest error matrix element: -0.1122386197D-11 norm of error vector: 0.1875027666D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 11 -75.9613385111 0.1012079309D-11 largest error matrix element: -0.2127406167D-12 norm of error vector: 0.6483438273D-12 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 12 -75.9613385111 0.2068345495D-12 largest error matrix element: -0.2698269452D-13 norm of error vector: 0.9751367156D-13 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 13 -75.9613385111 0.2864375404D-13 largest error matrix element: -0.3438905463D-13 norm of error vector: 0.7423372784D-13 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 14 -75.9613385111 0.1487698853D-13 largest error matrix element: -0.2603952944D-13 norm of error vector: 0.6194163666D-13 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 15 -75.9613385111 0.1032507413D-13 largest error matrix element: 0.3689889064D-13 norm of error vector: 0.7083358933D-13 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. E(SCF)= -75.9613385111 0.3386180225D-14 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 2 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5434224248 -559.0195762190 A1 A1 (1) 2 2 -1.3248711268 -36.0518749277 A1 A1 (1) 3 16 -0.7115358888 -19.3620363143 B2 B2 (3) 4 3 -0.5692336349 -15.4897630370 A1 A1 (1) 5 12 -0.4988415949 -13.5742823755 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1782297774 4.8499189935 A1 A1 (1) 7 17 0.2570947412 6.9959615437 B2 B2 (3) 8 18 0.8064821208 21.9456760443 B2 B2 (3) 9 5 0.8794856311 23.9322190148 A1 A1 (1) 10 6 1.1838067949 32.2132874995 A1 A1 (1) 11 13 1.2018595890 32.7045330719 B1 B1 (2) 12 19 1.2678746049 34.5009078656 B2 B2 (3) 13 7 1.3388835820 36.4331763795 A1 A1 (1) 14 23 1.5984155752 43.4954594705 A2 A2 (4) 15 8 1.6699491344 45.4420027048 A1 A1 (1) 16 14 1.8149718844 49.3883050588 B1 B1 (2) 17 20 2.0706656814 56.3461446583 B2 B2 (3) 18 21 2.5971960848 70.6738840607 B2 B2 (3) 19 9 2.6304844179 71.5797131636 A1 A1 (1) 20 15 3.3354702655 90.7635123182 B1 B1 (2) 21 24 3.4014167652 92.5580226758 A2 A2 (4) 22 10 3.5866170266 97.5976197549 A1 A1 (1) 23 11 3.9247190445 106.7979196290 A1 A1 (1) 24 22 4.2438494907 115.4819725163 B2 B2 (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0200 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 2 symmetry operations Reflection in the YZ-plane Reflection in the XZ-plane Integrals less than 1.00D-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 8 Number of symmetry independent atoms: 1 Highest orbital type: d 2 CGTO's of s type 2 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- Nuclear charge: 1 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 2 3 O #1 x 0 4 0 0 O #1 y 0 0 6 0 O #1 z 1 0 0 0 H #2 x 0 5 0 9 H #2 y 2 0 7 0 H #2 z 3 0 8 0 Cartesian Coordinates --------------------- Total number of coordinates: 9 1 O #1 x 0.0000000000 2 y 0.0000000000 3 z 0.1214775599 4 H #2 1 x 0.0000000000 5 y -1.4179505866 6 z -0.9639685123 7 H #2 2 x 0.0000000000 8 y 1.4179505866 9 z -0.9639685123 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 2 3 1 Symmetry 1 1 O #1 z 3 2 H #2 y 5 - 8 3 H #2 z 6 + 9 Symmetry 2 4 O #1 x 1 5 H #2 x 4 + 7 Symmetry 3 6 O #1 y 2 7 H #2 y 5 + 8 8 H #2 z 6 - 9 Symmetry 4 9 H #2 x 4 - 7 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 12 4 7 2 Symmetry 1 1 O #1 s 1 2 O #1 s 2 3 O #1 s 3 4 O #1 z 6 5 O #1 z 9 6 O #1 xx 10 7 O #1 yy 13 8 O #1 zz 15 9 H #2 s 16 + 17 10 H #2 s 18 + 19 11 H #2 y 22 - 23 12 H #2 z 24 + 25 Symmetry 2 13 O #1 x 4 14 O #1 x 7 15 O #1 xz 12 16 H #2 x 20 + 21 Symmetry 3 17 O #1 y 5 18 O #1 y 8 19 O #1 yz 14 20 H #2 s 16 - 17 21 H #2 s 18 - 19 22 H #2 y 22 + 23 23 H #2 z 24 - 25 Symmetry 4 24 O #1 xy 11 25 H #2 x 20 - 21 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 2 (x-translation) perturbation number: 4 perturbation 1 in 3 (y-translation) perturbation number: 6 perturbation 1 in 1 (z-translation) perturbation number: 1 relation for x-direction : 1 = - ( 2 ) relation for y-direction : 1 = - ( 2 ) relation for z-direction : 1 = - ( 3 ) 3 2 3 1 Translational invariance is used. Nuclear repulsion gradient -------------------------- O #1 z -3.0499449614 H #2 y 4.2329180742 H #2 z 3.0499449614 O #1 0.0000000000 0.0000000000 -3.0499449614 H #2 1 0.0000000000 2.1164590371 1.5249724807 H #2 2 0.0000000000 -2.1164590371 1.5249724807 Kinetic energy integral gradient -------------------------------- O #1 z -0.9431505948 H #2 y 1.2819992347 H #2 z 0.9431505948 O #1 0.0000000000 0.0000000000 -0.9431505948 H #2 1 0.0000000000 0.6409996173 0.4715752974 H #2 2 0.0000000000 -0.6409996173 0.4715752974 Nuclear attraction integral gradient ------------------------------------ O #1 z 8.4027711795 H #2 y -11.4734162375 H #2 z -8.4027711795 O #1 0.0000000000 0.0000000000 8.4027711795 H #2 1 0.0000000000 -5.7367081188 -4.2013855897 H #2 2 0.0000000000 5.7367081188 -4.2013855897 Reorthonormalization gradient ----------------------------- O #1 z -0.4327567180 H #2 y 0.5424215753 H #2 z 0.4327567180 O #1 0.0000000000 0.0000000000 -0.4327567180 H #2 1 0.0000000000 0.2712107876 0.2163783590 H #2 2 0.0000000000 -0.2712107876 0.2163783590 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.12612543 0.32058184 Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.03 seconds. Two-electron integral gradient ------------------------------ O #1 z -3.9769187680 H #2 y 5.4160771912 H #2 z 3.9769187680 O #1 0.0000000000 0.0000000000 -3.9769187680 H #2 1 0.0000000000 2.7080385956 1.9884593840 H #2 2 0.0000000000 -2.7080385956 1.9884593840 Evaluation of 2e integral derivatives required 0.07 seconds. Molecular gradient ------------------ O #1 z 0.0000001373 H #2 y -0.0000001622 H #2 z -0.0000001373 O #1 0.0000000000 0.0000000000 0.0000001373 H #2 1 0.0000000000 -0.0000000811 -0.0000000687 H #2 2 0.0000000000 0.0000000811 -0.0000000687 Molecular gradient norm 0.253E-06 Total dipole moment ------------------- au Debye z -0.82999111 -2.10964651 Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 0.00000000000000D+000 cpu in intexp 0.00000000000000D+000 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.0900 seconds. in runit xvdint 0 JODA beginning optimization cycle # 6. Retrieving information from last optimization cycle. OriVec is 0.00000000000000D+000 -1.00000000000000 -7.82977231438323D-017 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 1.78571 0.0000001 [R ] 1.78571 0.0000001 [A ] 1.83489 0.0000000 Hessian from cycle 5 read. BFGS update using last two gradients and previous step. Optimization cycle 6. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 0.632451 0.041872 A 0.041872 0.176298 The eigenvectors of the Hessian matrix: 1 2 R 0.090658 0.995882 A -0.995882 0.090658 The eigenvalues of the Hessian matrix: 0.17249 0.63626 Gradients along Hessian eigenvectors: 0.00000 0.00000 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00000. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R 0.0000001062 -0.0000000916 0.9449593341 0.9449592425 A -0.0000000093 0.0000063593 105.1316382703 105.1316446296 -------------------------------------------------------------------------- Minimum force: 0.000000009 / RMS force: 0.000000075 9 150 1 Updating structure... Rotational constants (in cm-1): 9.7700184499 14.8544709010 28.5435759621 Rotational constants (in MHz): 292897.8256129691 445325.8967599031 855714.9996629400 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- O 8 0.00000000 0.00000000 0.12147754 H 1 0.00000000 -1.41795051 -0.96396835 H 1 0.00000000 1.41795051 -0.96396835 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) O H H [ 1] [ 2] [ 3] O [ 1] 0.00000 H [ 2] 0.94496 0.00000 H [ 3] 0.94496 1.50069 0.00000 Rotational constants (in cm-1): 9.7700184499 28.5435759621 14.8544709010 Rotational constants (in MHz): 292897.8256129691 855714.9996629398 445325.8967599031 There are 24 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.0086408406 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4432737704 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.3126203326 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.01000 seconds. @TWOEL-I, 2350 integrals of symmetry type I I I I @TWOEL-I, 4467 integrals of symmetry type I J I J @TWOEL-I, 2860 integrals of symmetry type I I J J @TWOEL-I, 1735 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 11412. @MOLECU-I, Two electron integrals required 0.05000 seconds. @CHECKOUT-I, Total execution time : 0.0600 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 24 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 11 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-14) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 Memory information: 70743 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 0 -75.9613386326 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 1 -75.9613385111 0.4912557727D-07 largest error matrix element: 0.2685546961D-07 norm of error vector: 0.9519148168D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 2 -75.9613385111 0.2403317578D-07 largest error matrix element: 0.1703664920D-07 norm of error vector: 0.4857400863D-07 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 3 -75.9613385111 0.1048023945D-07 largest error matrix element: 0.2542470925D-08 norm of error vector: 0.8975719235D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 4 -75.9613385111 0.3054352660D-08 largest error matrix element: -0.9132414565D-09 norm of error vector: 0.2801499470D-08 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 5 -75.9613385111 0.1095868063D-08 largest error matrix element: -0.1845721251D-09 norm of error vector: 0.5971958558D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 6 -75.9613385111 0.3219939870D-09 largest error matrix element: 0.2493851626D-10 norm of error vector: 0.8431479421D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 7 -75.9613385111 0.3734446086D-10 largest error matrix element: 0.4587858636D-11 norm of error vector: 0.1265660465D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 8 -75.9613385111 0.4847455770D-11 largest error matrix element: -0.8894430716D-12 norm of error vector: 0.2615649471D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 9 -75.9613385111 0.1013744644D-11 largest error matrix element: -0.8157092066D-13 norm of error vector: 0.2293198637D-12 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 10 -75.9613385111 0.8415490527D-13 largest error matrix element: 0.5133646174D-13 norm of error vector: 0.9313293331D-13 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 11 -75.9613385111 0.1199040867D-13 largest error matrix element: -0.2087155303D-13 norm of error vector: 0.5401778151D-13 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 12 -75.9613385111 0.1398881011D-13 largest error matrix element: 0.3282476426D-13 norm of error vector: 0.7248887278D-13 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. E(SCF)= -75.9613385111 0.5773159728D-14 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 2 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5434224066 -559.0195757221 A1 A1 (1) 2 2 -1.3248711703 -36.0518761109 A1 A1 (1) 3 16 -0.7115359516 -19.3620380233 B2 B2 (3) 4 3 -0.5692336390 -15.4897631504 A1 A1 (1) 5 12 -0.4988416000 -13.5742825157 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1782297925 4.8499194047 A1 A1 (1) 7 17 0.2570947535 6.9959618797 B2 B2 (3) 8 18 0.8064822155 21.9456786211 B2 B2 (3) 9 5 0.8794857007 23.9322209088 A1 A1 (1) 10 6 1.1838067873 32.2132872924 A1 A1 (1) 11 13 1.2018595881 32.7045330490 B1 B1 (2) 12 19 1.2678745939 34.5009075662 B2 B2 (3) 13 7 1.3388835695 36.4331760374 A1 A1 (1) 14 23 1.5984155770 43.4954595195 A2 A2 (4) 15 8 1.6699492042 45.4420046045 A1 A1 (1) 16 14 1.8149719421 49.3883066298 B1 B1 (2) 17 20 2.0706657463 56.3461464235 B2 B2 (3) 18 21 2.5971963408 70.6738910284 B2 B2 (3) 19 9 2.6304846184 71.5797186175 A1 A1 (1) 20 15 3.3354703154 90.7635136769 B1 B1 (2) 21 24 3.4014168917 92.5580261169 A2 A2 (4) 22 10 3.5866171245 97.5976224185 A1 A1 (1) 23 11 3.9247192253 106.7979245487 A1 A1 (1) 24 22 4.2438495523 115.4819741900 B2 B2 (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0200 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 2 symmetry operations Reflection in the YZ-plane Reflection in the XZ-plane Integrals less than 1.00D-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 8 Number of symmetry independent atoms: 1 Highest orbital type: d 2 CGTO's of s type 2 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- Nuclear charge: 1 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 2 3 O #1 x 0 4 0 0 O #1 y 0 0 6 0 O #1 z 1 0 0 0 H #2 x 0 5 0 9 H #2 y 2 0 7 0 H #2 z 3 0 8 0 Cartesian Coordinates --------------------- Total number of coordinates: 9 1 O #1 x 0.0000000000 2 y 0.0000000000 3 z 0.1214775393 4 H #2 1 x 0.0000000000 5 y -1.4179505094 6 z -0.9639683490 7 H #2 2 x 0.0000000000 8 y 1.4179505094 9 z -0.9639683490 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 2 3 1 Symmetry 1 1 O #1 z 3 2 H #2 y 5 - 8 3 H #2 z 6 + 9 Symmetry 2 4 O #1 x 1 5 H #2 x 4 + 7 Symmetry 3 6 O #1 y 2 7 H #2 y 5 + 8 8 H #2 z 6 - 9 Symmetry 4 9 H #2 x 4 - 7 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 12 4 7 2 Symmetry 1 1 O #1 s 1 2 O #1 s 2 3 O #1 s 3 4 O #1 z 6 5 O #1 z 9 6 O #1 xx 10 7 O #1 yy 13 8 O #1 zz 15 9 H #2 s 16 + 17 10 H #2 s 18 + 19 11 H #2 y 22 - 23 12 H #2 z 24 + 25 Symmetry 2 13 O #1 x 4 14 O #1 x 7 15 O #1 xz 12 16 H #2 x 20 + 21 Symmetry 3 17 O #1 y 5 18 O #1 y 8 19 O #1 yz 14 20 H #2 s 16 - 17 21 H #2 s 18 - 19 22 H #2 y 22 + 23 23 H #2 z 24 - 25 Symmetry 4 24 O #1 xy 11 25 H #2 x 20 - 21 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 2 (x-translation) perturbation number: 4 perturbation 1 in 3 (y-translation) perturbation number: 6 perturbation 1 in 1 (z-translation) perturbation number: 1 relation for x-direction : 1 = - ( 2 ) relation for y-direction : 1 = - ( 2 ) relation for z-direction : 1 = - ( 3 ) 3 2 3 1 Translational invariance is used. Nuclear repulsion gradient -------------------------- O #1 z -3.0499453314 H #2 y 4.2329190427 H #2 z 3.0499453314 O #1 0.0000000000 0.0000000000 -3.0499453314 H #2 1 0.0000000000 2.1164595214 1.5249726657 H #2 2 0.0000000000 -2.1164595214 1.5249726657 Kinetic energy integral gradient -------------------------------- O #1 z -0.9431506720 H #2 y 1.2819995331 H #2 z 0.9431506720 O #1 0.0000000000 0.0000000000 -0.9431506720 H #2 1 0.0000000000 0.6409997666 0.4715753360 H #2 2 0.0000000000 -0.6409997666 0.4715753360 Nuclear attraction integral gradient ------------------------------------ O #1 z 8.4027714252 H #2 y -11.4734182336 H #2 z -8.4027714252 O #1 0.0000000000 0.0000000000 8.4027714252 H #2 1 0.0000000000 -5.7367091168 -4.2013857126 H #2 2 0.0000000000 5.7367091168 -4.2013857126 Reorthonormalization gradient ----------------------------- O #1 z -0.4327566999 H #2 y 0.5424216306 H #2 z 0.4327566999 O #1 0.0000000000 0.0000000000 -0.4327566999 H #2 1 0.0000000000 0.2712108153 0.2163783500 H #2 2 0.0000000000 -0.2712108153 0.2163783500 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.12612535 0.32058163 Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.03 seconds. Two-electron integral gradient ------------------------------ O #1 z -3.9769187217 H #2 y 5.4160780263 H #2 z 3.9769187217 O #1 0.0000000000 0.0000000000 -3.9769187217 H #2 1 0.0000000000 2.7080390132 1.9884593608 H #2 2 0.0000000000 -2.7080390132 1.9884593608 Evaluation of 2e integral derivatives required 0.07 seconds. Molecular gradient ------------------ O #1 z 0.0000000002 H #2 y -0.0000000008 H #2 z -0.0000000002 O #1 0.0000000000 0.0000000000 0.0000000002 H #2 1 0.0000000000 -0.0000000004 -0.0000000001 H #2 2 0.0000000000 0.0000000004 -0.0000000001 Molecular gradient norm 0.883E-09 Total dipole moment ------------------- au Debye z -0.82999103 -2.10964631 Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 0.00000000000000D+000 cpu in intexp 0.00000000000000D+000 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.0900 seconds. in runit xvdint 0 JODA beginning optimization cycle # 7. Retrieving information from last optimization cycle. OriVec is 0.00000000000000D+000 -1.00000000000000 0.00000000000000D+000 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 1.78571 0.0000000 [R ] 1.78571 0.0000000 [A ] 1.83489 0.0000000 Hessian from cycle 6 read. BFGS update using last two gradients and previous step. Optimization cycle 7. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 0.629616 0.040592 A 0.040592 0.176472 The eigenvectors of the Hessian matrix: 1 2 R 0.088522 0.996074 A -0.996074 0.088522 The eigenvalues of the Hessian matrix: 0.17286 0.63322 Gradients along Hessian eigenvectors: 0.00000 0.00000 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00000. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R 0.0000000004 -0.0000000003 0.9449592425 0.9449592422 A 0.0000000003 -0.0000000978 105.1316446296 105.1316445318 -------------------------------------------------------------------------- Minimum force: 0.000000000 / RMS force: 0.000000000 9 150 1 Updating structure... Rotational constants (in cm-1): 9.7700184567 14.8544709295 28.5435759158 Rotational constants (in MHz): 292897.8258188461 445325.8976121959 855714.9982732308 ---------------------------------------------------------------- Z-matrix Atomic Coordinates (in bohr) Symbol Number X Y Z ---------------------------------------------------------------- O 8 0.00000000 0.00000000 0.12147754 H 1 0.00000000 -1.41795051 -0.96396835 H 1 0.00000000 1.41795051 -0.96396835 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) O H H [ 1] [ 2] [ 3] O [ 1] 0.00000 H [ 2] 0.94496 0.00000 H [ 3] 0.94496 1.50069 0.00000 Rotational constants (in cm-1): 9.7700184567 28.5435759158 14.8544709295 Rotational constants (in MHz): 292897.8258188461 855714.9982732308 445325.8976121959 There are 24 basis functions. in runit xjoda 0 One- and two-electron integrals over symmetry-adapted AOs are calculated. Spherical harmonics are used. Integrals less than 0.10E-13 are neglected. Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : s Offset within angular momentum : 1 : 1.0086408406 Basis function not normalized: Center (as ordered in MOL file): 1 Angular Momentum type : p Offset within angular momentum : 1 : 1.4432737704 Basis function not normalized: Center (as ordered in MOL file): 2 Angular Momentum type : s Offset within angular momentum : 1 : 1.7013118403 Nuclear repulsion energy : 9.3126203356 a.u. required memory for a1 array 4002504 words required memory for a2 array 2008856 words GETMEM: Allocated 30 MB of memory in. @MOLECU-I, One electron integrals required 0.00000 seconds. @TWOEL-I, 2350 integrals of symmetry type I I I I @TWOEL-I, 4467 integrals of symmetry type I J I J @TWOEL-I, 2860 integrals of symmetry type I I J J @TWOEL-I, 1735 integrals of symmetry type I J K L @TWOEL-I, Total number of 2-e integrals 11412. @MOLECU-I, Two electron integrals required 0.06000 seconds. @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xvmol 0 GETMEM: Allocated 24 MB of memory in. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvmol2ja 0 There are 24 functions in the AO basis. There are 4 irreducible representations. Irrep # of functions 1 11 2 4 3 7 4 2 Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C2v Computational point group: C2v Initial density matrix: MOREAD SCF convergence tolerance: 10**(-14) DIIS convergence acceleration: ON Latest start for DIIS: 8 DIIS order: 6 Alpha population by irrep: 3 1 1 0 Beta population by irrep: 3 1 1 0 Memory information: 70743 words required. Fock matrices are constructed from AO integral file. GETMEM: Allocated 0 MB of memory in. Initialization and symmetry analysis required 0.000 seconds. -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 0 -75.9613385115 0.0000000000D+00 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 1 -75.9613385111 0.3824632278D-09 largest error matrix element: -0.1209952546D-09 norm of error vector: 0.4603567408D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 2 -75.9613385111 0.9137968160D-10 largest error matrix element: -0.6265831024D-10 norm of error vector: 0.2026739650D-09 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 3 -75.9613385111 0.4083755556D-10 largest error matrix element: -0.1607143232D-10 norm of error vector: 0.4321933491D-10 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 4 -75.9613385111 0.1061994936D-10 largest error matrix element: -0.3257858673D-11 norm of error vector: 0.9680209054D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 5 -75.9613385111 0.3986033725D-11 largest error matrix element: 0.7490341364D-12 norm of error vector: 0.2486040498D-11 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 6 -75.9613385111 0.1252664639D-11 largest error matrix element: 0.7686106077D-13 norm of error vector: 0.2990333685D-12 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 7 -75.9613385111 0.1525446436D-12 largest error matrix element: -0.1457952240D-13 norm of error vector: 0.6122416357D-13 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 8 -75.9613385111 0.3125277814D-13 largest error matrix element: 0.1073657978D-13 norm of error vector: 0.3898328614D-13 current occupation vector 3 1 1 0 3 1 1 0 processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. 9 -75.9613385111 0.1021405183D-13 largest error matrix element: 0.1447949550D-13 norm of error vector: 0.5058481326D-13 current occupation vector 3 1 1 0 3 1 1 0 SCF has converged. processed 2350 ao basis integrals from 4 buffers. processed 2860 ao basis integrals from 5 buffers. processed 4467 ao basis integrals from 8 buffers. E(SCF)= -75.9613385111 0.2553512957D-14 Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 2 Partial 3 @PUTMOS-I, Symmetry 2 Full 1 Partial 0 @PUTMOS-I, Symmetry 3 Full 1 Partial 3 @PUTMOS-I, Symmetry 4 Full 0 Partial 2 @PUTMOS-I, NEWMOS already exists and will be deleted. @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.5434224066 -559.0195757223 A1 A1 (1) 2 2 -1.3248711705 -36.0518761174 A1 A1 (1) 3 16 -0.7115359516 -19.3620380225 B2 B2 (3) 4 3 -0.5692336393 -15.4897631572 A1 A1 (1) 5 12 -0.4988416001 -13.5742825173 B1 B1 (2) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 6 4 0.1782297925 4.8499194053 A1 A1 (1) 7 17 0.2570947536 6.9959618811 B2 B2 (3) 8 18 0.8064822153 21.9456786171 B2 B2 (3) 9 5 0.8794857014 23.9322209292 A1 A1 (1) 10 6 1.1838067873 32.2132872923 A1 A1 (1) 11 13 1.2018595881 32.7045330481 B1 B1 (2) 12 19 1.2678745940 34.5009075680 B2 B2 (3) 13 7 1.3388835697 36.4331760424 A1 A1 (1) 14 23 1.5984155774 43.4954595302 A2 A2 (4) 15 8 1.6699492028 45.4420045682 A1 A1 (1) 16 14 1.8149719416 49.3883066165 B1 B1 (2) 17 20 2.0706657473 56.3461464511 B2 B2 (3) 18 21 2.5971963413 70.6738910402 B2 B2 (3) 19 9 2.6304846191 71.5797186388 A1 A1 (1) 20 15 3.3354703163 90.7635136998 B1 B1 (2) 21 24 3.4014168916 92.5580261140 A2 A2 (4) 22 10 3.5866171255 97.5976224458 A1 A1 (1) 23 11 3.9247192248 106.7979245352 A1 A1 (1) 24 22 4.2438495532 115.4819742160 B2 B2 (3) VSCF finished. @CHECKOUT-I, Total execution time : 0.0100 seconds. in runit xvscf 0 GETMEM: Allocated 24 MB of memory in. One- and two-electron integral derivatives are calculated for RHF gradients and dipole moments. Spherical gaussians are used. 2 types of atoms 2 symmetry operations Reflection in the YZ-plane Reflection in the XZ-plane Integrals less than 1.00D-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 8 Number of symmetry independent atoms: 1 Highest orbital type: d 2 CGTO's of s type 2 CGTO's of p type 1 CGTO's of d type Atomic type number 2 -------------------- Nuclear charge: 1 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Symmetry-adapted nuclear coordinates ------------------------------------ 0 1 2 3 O #1 x 0 4 0 0 O #1 y 0 0 6 0 O #1 z 1 0 0 0 H #2 x 0 5 0 9 H #2 y 2 0 7 0 H #2 z 3 0 8 0 Cartesian Coordinates --------------------- Total number of coordinates: 9 1 O #1 x 0.0000000000 2 y 0.0000000000 3 z 0.1214775394 4 H #2 1 x 0.0000000000 5 y -1.4179505081 6 z -0.9639683498 7 H #2 2 x 0.0000000000 8 y 1.4179505081 9 z -0.9639683498 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 3 2 3 1 Symmetry 1 1 O #1 z 3 2 H #2 y 5 - 8 3 H #2 z 6 + 9 Symmetry 2 4 O #1 x 1 5 H #2 x 4 + 7 Symmetry 3 6 O #1 y 2 7 H #2 y 5 + 8 8 H #2 z 6 - 9 Symmetry 4 9 H #2 x 4 - 7 Symmmetry Orbitals ------------------ Number of orbitals in each symmetry: 12 4 7 2 Symmetry 1 1 O #1 s 1 2 O #1 s 2 3 O #1 s 3 4 O #1 z 6 5 O #1 z 9 6 O #1 xx 10 7 O #1 yy 13 8 O #1 zz 15 9 H #2 s 16 + 17 10 H #2 s 18 + 19 11 H #2 y 22 - 23 12 H #2 z 24 + 25 Symmetry 2 13 O #1 x 4 14 O #1 x 7 15 O #1 xz 12 16 H #2 x 20 + 21 Symmetry 3 17 O #1 y 5 18 O #1 y 8 19 O #1 yz 14 20 H #2 s 16 - 17 21 H #2 s 18 - 19 22 H #2 y 22 + 23 23 H #2 z 24 - 25 Symmetry 4 24 O #1 xy 11 25 H #2 x 20 - 21 Translational redundant coordinates are : ----------------------------------------- perturbation 1 in 2 (x-translation) perturbation number: 4 perturbation 1 in 3 (y-translation) perturbation number: 6 perturbation 1 in 1 (z-translation) perturbation number: 1 relation for x-direction : 1 = - ( 2 ) relation for y-direction : 1 = - ( 2 ) relation for z-direction : 1 = - ( 3 ) 3 2 3 1 Translational invariance is used. Nuclear repulsion gradient -------------------------- O #1 z -3.0499453366 H #2 y 4.2329190430 H #2 z 3.0499453366 O #1 0.0000000000 0.0000000000 -3.0499453366 H #2 1 0.0000000000 2.1164595215 1.5249726683 H #2 2 0.0000000000 -2.1164595215 1.5249726683 Kinetic energy integral gradient -------------------------------- O #1 z -0.9431506740 H #2 y 1.2819995328 H #2 z 0.9431506740 O #1 0.0000000000 0.0000000000 -0.9431506740 H #2 1 0.0000000000 0.6409997664 0.4715753370 H #2 2 0.0000000000 -0.6409997664 0.4715753370 Nuclear attraction integral gradient ------------------------------------ O #1 z 8.4027714404 H #2 y -11.4734182285 H #2 z -8.4027714404 O #1 0.0000000000 0.0000000000 8.4027714404 H #2 1 0.0000000000 -5.7367091143 -4.2013857202 H #2 2 0.0000000000 5.7367091143 -4.2013857202 Reorthonormalization gradient ----------------------------- O #1 z -0.4327567006 H #2 y 0.5424216303 H #2 z 0.4327567006 O #1 0.0000000000 0.0000000000 -0.4327567006 H #2 1 0.0000000000 0.2712108151 0.2163783503 H #2 2 0.0000000000 -0.2712108151 0.2163783503 Electronic contributions to dipole moment ----------------------------------------- au Debye z 0.12612535 0.32058163 Conversion factor used: 1 Debye = 2.54177000 a.u. Evaluation of 1e integral derivatives required 0.04 seconds. Two-electron integral gradient ------------------------------ O #1 z -3.9769187291 H #2 y 5.4160780224 H #2 z 3.9769187291 O #1 0.0000000000 0.0000000000 -3.9769187291 H #2 1 0.0000000000 2.7080390112 1.9884593646 H #2 2 0.0000000000 -2.7080390112 1.9884593646 Evaluation of 2e integral derivatives required 0.07 seconds. Molecular gradient ------------------ O #1 z 0.0000000000 H #2 y 0.0000000000 H #2 z 0.0000000000 O #1 0.0000000000 0.0000000000 0.0000000000 H #2 1 0.0000000000 0.0000000000 0.0000000000 H #2 2 0.0000000000 0.0000000000 0.0000000000 Molecular gradient norm 0.367E-11 Total dipole moment ------------------- au Debye z -0.82999104 -2.10964631 Conversion factor used: 1 Debye = 2.54177000 a.u. cpu in psphcrt 0.00000000000000D+000 cpu in intexp 0.00000000000000D+000 cpu in dfock 0.00000000000000D+000 cpu in drsym2 0.00000000000000D+000 cpu in dplunk 0.00000000000000D+000 @CHECKOUT-I, Total execution time : 0.1000 seconds. in runit xvdint 0 JODA beginning optimization cycle # 8. Retrieving information from last optimization cycle. OriVec is 0.00000000000000D+000 -1.00000000000000 0.00000000000000D+000 -2 Internal coordinate forces and energy gradients (atomic units): R dV/dR R dV/dR R dV/dR [R ] 1.78571 0.0000000 [R ] 1.78571 0.0000000 [A ] 1.83489 0.0000000 Hessian from cycle 7 read. BFGS update using last two gradients and previous step. Optimization cycle 8. Updating structure with Newton-Raphson step. @EFOL-I, Current internal coordinate Hessian written to FCMINT. There are 2 independent internal coordinates which will be optimized. Hessian matrix in totally symmetric symmetry coordinates: R A R 0.629732 0.039705 A 0.039705 0.175364 The eigenvectors of the Hessian matrix: 1 2 R 0.086404 0.996260 A -0.996260 0.086404 The eigenvalues of the Hessian matrix: 0.17192 0.63318 Gradients along Hessian eigenvectors: 0.00000 0.00000 There are 0 negative eigenvalues. Summary of Optimization Cycle: The maximum unscaled step is: 0.00000. Scale factor set to: 1.00000. Forces are in hartree/bohr and hartree/radian. Parameter values are in Angstroms and degrees. -------------------------------------------------------------------------- Parameter dV/dR Step Rold Rnew -------------------------------------------------------------------------- R 0.0000000000 0.0000000000 0.9449592422 0.9449592422 A 0.0000000000 -0.0000000008 105.1316445318 105.1316445310 -------------------------------------------------------------------------- Minimum force: 0.000000000 / RMS force: 0.000000000 9 150 1 -------------------------------------------------------------------------------- RMS gradient is below .10000E-09. Convergence criterion satisfied. Optimization completed. -------------------------------------------------------------------------------- Interatomic distance matrix (Angstroms) O H H [ 1] [ 2] [ 3] O [ 1] 0.00000 H [ 2] 0.94496 0.00000 H [ 3] 0.94496 1.50069 0.00000 9 150 1 @EFOL-I, Writing out completion flag to disk in runit xjoda 0 GETMEM: Allocated 24 MB of memory in. Property integrals will be calculated. -------------------------------------------------------------- Property evaluated at Property type X Y Z -------------------------------------------------------------- Dipole moment ---- ---- ---- Quadrupole moment ---- ---- ---- Octopole moment ---- ---- ---- Relativisitic corr. ---- ---- ---- Second moment 0.0000000 0.0000000 0.0000000 Electron density 0.0000000 0.0000000 0.1214775 Electron density 0.0000000 -1.4179505 -0.9639683 Electron density 0.0000000 1.4179505 -0.9639683 Field gradient 0.0000000 0.0000000 0.1214775 Field gradient 0.0000000 -1.4179505 -0.9639683 Field gradient 0.0000000 1.4179505 -0.9639683 Potential 0.0000000 0.0000000 0.1214775 Potential 0.0000000 -1.4179505 -0.9639683 Potential 0.0000000 1.4179505 -0.9639683 -------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.0700 seconds. in runit xvprop 0 @DRVPRP-I, Properties computed from the SCF density matrix follow. Components of electric dipole moment X = 0.0000000000 Y = 0.0000000000 Z = -0.8299910353 Components of second moment XX = 5.2138348935 YY = 7.1046483967 ZZ = 6.2357562828 XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 Components of electric quadrupole moment XX = -1.5424783515 YY = 1.6530523239 ZZ = -0.1105739724 XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 Components of electric octopole moment XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = 1.6288232843 XXY = 0.0000000000 XXZ = 1.0559079308 XYY = 0.0000000000 YYZ = -2.6847312152 XZZ = 0.0000000000 YZZ = 0.0000000000 XYZ = 0.0000000000 Relativistic correction to the energy Darwin = 0.186614633160279 p**4 = -0.237090810041457 Total = -0.050476176881178 Electric field gradient at atomic centers Z-matrix center 1: XX = -1.9298393022 YY = 1.7627094319 ZZ = 0.1671298704 XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000 Z-matrix center 2: XX = -0.3076016457 YY = 0.2664195725 ZZ = 0.0411820733 XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.3752092288 Z-matrix center 3: XX = -0.3076016457 YY = 0.2664195725 ZZ = 0.0411820733 XY = 0.0000000000 XZ = 0.0000000000 YZ = -0.3752092288 Electrostatic potential at atomic centers Z-matrix Potential center [<1/r>] 1 -22.3047399250 2 -1.0024510449 3 -1.0024510449 Mulliken population analysis of SCF density. Total density is analyzed. Population analysis by orbitals. ------------------------------------------------------- Z-matrix Center Function Population ------------------------------------------------------- 1 S 0.00000000 1 S 0.00000000 1 S 0.00000000 1 P 0.00000000 1 P 0.00000000 1 P 0.00000000 1 P 0.00000000 1 P 0.00000000 1 P 0.00000000 1 D 0.00000000 1 D 0.00000000 1 D 0.00000000 1 D 0.00000000 1 D 0.00000000 1 D 0.00000000 2 S 0.00000000 3 S 0.00000000 2 S 0.00000000 3 S 0.00000000 2 P 0.00000000 3 P 0.00000000 2 P 0.00000000 3 P 0.00000000 2 P 0.00000000 3 P 0.00000000 ------------------------------------------------------- Population analysis by atoms (atomic charges). ------------------------------------------------------- Z-matrix Center Function Population ------------------------------------------------------- 1 0.00000000 2 0.00000000 3 0.00000000 ------------------------------------------------------- in runit xprops 0