Primary working directories : /tmp/sb13343 Secondary working directories : /tmp/sb13343 Wavefunction directory : /users/sb13343/wfu/ Main file repository : /tmp/sb13343/ SHA1 : e0eacf402f6c74c3854d039c01be3bbbf0fd2b52 NAME : 2099.9.e0eacf4 ARCHNAME : linux/x86_64 FC : /users/sb13343/bin/GCC/4.8.3/rtf/bin/gfortran BLASLIB : -L/users/sb13343/lib/acml_int64/gfortran64_int64/lib -lacml id : simonbennie Nodes nprocs c-3-8.local 4 Number of processes for MPI-2 version of Molpro: nprocs(total)= 5 nprocs(compute)= 4 nprocs(helper)= 1 Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf memory,500,mw nosym DEN=[0.025,0.006,0.005,0.004,0.003,0.002,0.001,0.0008,0.0006,0.0004,0.0002,0.00008,0.00006,0.00004,0.00002,0.00001,0.0000075,0.000005,0.0000025,0.000001,0.0] DO i=1,#DEN Basis=avtz geometry={ANGSTROM; O1 1.519957 -0.391505 1.369232 H11 0.589965 -0.720789 1.503428 H12 2.026756 -0.696488 2.126741 O2 0.729439 1.955476 -0.060179 H21 1.095772 1.403156 0.649540 H22 1.092258 1.529889 -0.849408 O3 1.659463 -0.484158 -1.388254 H31 2.380676 -0.919251 -1.851586 H32 1.821572 -0.631544 -0.436121 O4 -1.906281 1.232137 -0.003704 H41 -1.005916 1.625724 -0.031994 H42 -2.516801 1.971719 -0.066999 O5 -1.144366 -1.246745 -1.352774 H51 -0.220096 -1.038480 -1.562838 H52 -1.559178 -0.378664 -1.235377 O6 -1.020955 -1.144143 1.425992 H61 -1.097352 -1.450732 0.498715 H62 -1.529916 -0.320705 1.388689 } {HF} canonical(i)=energy {ibba,bonds=1,iborth='ZBD'} {embed,proj,actelec=20,Aotrunc, DENKEEP=DEN(i) atoms, O1,H11,H12,O5,H51,H52} {HF;noenest;wf,20} dft_prime(i)=energy {CCSD(T);wf,20} final(i)=energy correct(i) = canonical(i)-dft_prime(i) final_correct(i)=final(i)+correct(i) {embed,remove,proj} ENDDO table,den,canonical,correct,final_correct Variables initialized (856), CPU time= 0.02 sec Commands initialized (675), CPU time= 0.03 sec, 540 directives. Default parameters read. Elapsed time= 0.19 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2099.9 linked Oct 15 2014 14:24:12 ********************************************************************************************************************************** LABEL * 64 bit mpp version DATE: 21-Oct-14 TIME: 09:19:33 ********************************************************************************************************************************** SHA1: e0eacf402f6c74c3854d039c01be3bbbf0fd2b52 ********************************************************************************************************************************** Variable memory set to 500000000 words, buffer space 230000 words SETTING DEN(1) = 0.02500000 SETTING DEN(2) = 0.00600000 SETTING DEN(3) = 0.00500000 SETTING DEN(4) = 0.00400000 SETTING DEN(5) = 0.00300000 SETTING DEN(6) = 0.00200000 SETTING DEN(7) = 0.00100000 SETTING DEN(8) = 0.00080000 SETTING DEN(9) = 0.00060000 SETTING DEN(10) = 0.00040000 SETTING DEN(11) = 0.00020000 SETTING DEN(12) = 0.00008000 SETTING DEN(13) = 0.00006000 SETTING DEN(14) = 0.00004000 SETTING DEN(15) = 0.00002000 SETTING DEN(16) = 0.00001000 SETTING DEN(17) = 0.00000750 SETTING DEN(18) = 0.00000500 SETTING DEN(19) = 0.00000250 SETTING DEN(20) = 0.00000100 SETTING DEN(21) = 0.00000000 DO I = 1.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40242.250 MB (compressed) written to integral file ( 40.7%) Node minimum: 9883.353 MB, node maximum: 10301.735 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 584.55 SEC, REAL TIME: 685.51 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 154164 RECORDS. CPU TIME: 80.70 SEC, REAL TIME: 675.75 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 834.30 834.03 REAL TIME * 1560.29 SEC DISK USED * 158.81 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486779 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 6.85 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL HF INT CPU TIMES * 1597.37 763.07 834.03 REAL TIME * 2404.77 SEC DISK USED * 158.99 GB SF USED * 1.22 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(1) = -456.40538749 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 4 9.30 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL IBBA HF INT CPU TIMES * 1597.91 0.54 763.07 834.03 REAL TIME * 2405.78 SEC DISK USED * 158.99 GB SF USED * 1.22 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O1 H11 H12 O5 H51 H52 MOs in active region: 2.1 6.1 9.1 10.1 13.1 20.1 21.1 23.1 25.1 29.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.025000000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.53085006 Mulliken net orbital population of active AOs = 10.58987532 Mulliken net opbital population on environment AOs = 10.94097474 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 369 370 371 372 373 374 375 376 101-120 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 121-140 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 141-160 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 161-180 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 181-184 457 458 459 460 Keeping basis centres : 1 [O] 2 [H] 3 [H] 13 [O] 14 [H] 15 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 369 370 371 372 373 374 375 376 101-120 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 121-140 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 141-160 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 161-180 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 181-184 457 458 459 460 Number of functions is being trimmed from 552 to 184 Trimmed basis set is: Basis set: RE-BASIS Basis size: 184 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O5 8.00 -2.162538326 -2.356006597 -2.556372368 5 H51 1.00 -0.415921161 -1.962442786 -2.953335797 6 H52 1.00 -2.946419399 -0.715571253 -2.334524191 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.833887663 4-6 1.831587909 ( 0.995651364) ( 0.961082588) ( 0.970451558) ( 0.969234581) Bond angles 2-1-3 106.34164224 5-4-6 103.98227843 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 242 NUMBER OF SYMMETRY AOS: 216 NUMBER OF CONTRACTIONS: 184 ( 184A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.334E-03 0.368E-03 0.387E-03 0.398E-03 0.138E-02 0.158E-02 0.158E-02 0.182E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 536.084 MB (compressed) written to integral file ( 39.3%) Node minimum: 117.178 MB, node maximum: 148.111 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 36218560. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 170587420. AND WROTE 30062468. INTEGRALS IN 87 RECORDS. CPU TIME: 4.96 SEC, REAL TIME: 6.13 SEC SORT2 READ 120354127. AND WROTE 144848710. INTEGRALS IN 1944 RECORDS. CPU TIME: 1.22 SEC, REAL TIME: 2.16 SEC Node minimum: 36205795. Node maximum: 36218560. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -272.31669514200325 31.707591980191008 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O5 8.00 -2.162538326 -2.356006597 -2.556372368 5 H51 1.00 -0.415921161 -1.962442786 -2.953335797 6 H52 1.00 -2.946419399 -0.715571253 -2.334524191 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.833887663 4-6 1.831587909 ( 0.995651364) ( 0.961082588) ( 0.970451558) ( 0.969234581) Bond angles 2-1-3 106.34164224 5-4-6 103.98227843 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 242 NUMBER OF SYMMETRY AOS: 216 NUMBER OF CONTRACTIONS: 184 ( 184A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.334E-03 0.368E-03 0.387E-03 0.398E-03 0.138E-02 0.158E-02 0.158E-02 0.182E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 535.822 MB (compressed) written to integral file ( 39.3%) Node minimum: 117.703 MB, node maximum: 146.801 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 36218560. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 170587420. AND WROTE 30062468. INTEGRALS IN 87 RECORDS. CPU TIME: 5.40 SEC, REAL TIME: 6.67 SEC SORT2 READ 120354127. AND WROTE 144848710. INTEGRALS IN 2240 RECORDS. CPU TIME: 1.15 SEC, REAL TIME: 1.98 SEC Node minimum: 36205795. Node maximum: 36218560. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.66 500 610 700 702 900 950 970 1001 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 12 26.75 700 1000 520 2100 701 4100 702 1001 5100 9000 GEOM BASIS MCVARS RHF GEOM EMBED MO GEOM BASIS EMBED MO POTENTIA 9001 5000 CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CPU TIMES * 1708.01 9.26 0.54 763.07 834.03 REAL TIME * 2530.80 SEC DISK USED * 158.99 GB SF USED * 1.22 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -448.87091060 163.413741 -2.48269 -5.98257 -3.41197 0 start 2 0.000D+00 0.633D-01 -454.62940508 197.501330 -0.52961 1.46880 -0.03083 1 diag 3 0.528D+00 0.416D-01 -456.26748414 180.053805 -0.26943 0.64738 0.53670 2 diag 4 0.363D-01 0.500D-02 -456.30013120 179.994392 -0.24475 0.50052 0.52959 3 diag 5 0.499D-02 0.116D-02 -456.30232963 179.778552 -0.25805 0.46763 0.55963 4 diag 6 0.170D-02 0.375D-03 -456.30260900 179.782117 -0.25817 0.46971 0.55626 5 diag 7 0.502D-03 0.113D-03 -456.30264185 179.835926 -0.25750 0.46592 0.56115 6 diag 8 0.176D-03 0.422D-04 -456.30264664 179.818979 -0.25757 0.46544 0.56129 7 orth 9 0.632D-04 0.831D-05 -456.30264697 179.819933 -0.25733 0.46512 0.56168 8 diag 10 0.174D-04 0.123D-05 -456.30264692 179.819897 -0.25733 0.46511 0.56171 9 diag 11 0.233D-05 0.278D-06 -456.30264696 179.819959 -0.25732 0.46512 0.56171 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.302646957438 Nuclear energy -272.31669514 One-electron energy -273.89595671 Two-electron energy 89.90997955 Projector correction 0.2535E-04 Virial quotient -2.99568757 !RHF STATE 1.1 Dipole moment -0.25732025 0.46512109 0.56171448 Dipole moment /Debye -0.65400000 1.18214245 1.42764228 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.496915 -20.491602 -1.316204 -1.304419 -0.685302 -0.667524 -0.572275 -0.544285 -0.488534 -0.470938 11.1 12.1 0.046633 0.120913 HOMO 10.1 -0.470938 = -12.8149eV LUMO 11.1 0.046633 = 1.2689eV LUMO-HOMO 0.517570 = 14.0838eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.66 500 610 700 702 900 950 970 1001 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 13 27.54 700 1000 520 2100 701 4100 702 1001 5100 9000 GEOM BASIS MCVARS RHF GEOM EMBED MO GEOM BASIS EMBED MO POTENTIA 9001 5000 2101 CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CPU TIMES * 1717.16 9.15 9.26 0.54 763.07 834.03 REAL TIME * 2540.89 SEC DISK USED * 158.99 GB SF USED * 1.22 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(1) = -456.30264696 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 174 ( 174 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1392 Number of doubly external CSFs: 969528 Total number of CSFs: 970921 Length of J-op integral file: 0.00 MB Length of K-op integral file: 2.34 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 58.44 Mwords without degradation in triples Integral transformation finished. Total CPU: 15.40 sec, npass= 1 Memory used: 30.98 MW Reference energy: -456.30267230 MP2 singlet pair energy: -0.32411174 MP2 triplet pair energy: -0.18537684 MP2 correlation energy: -0.50948858 MP2 total energy: -456.81216088 SCS-MP2 correlation energy: -0.50427968 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.80695198 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.11181625 -0.52110166 -456.82377395 -0.01161307 -0.00300901 0.10D-02 0.13D-02 1 1 25.65 10.33 2 1.11711106 -0.52179262 -456.82446492 -0.00069096 -0.00779947 0.20D-04 0.13D-03 2 2 34.27 9.62 3 1.11876976 -0.52187168 -456.82454398 -0.00007906 -0.00126795 0.11D-04 0.55D-05 3 3 42.95 9.42 4 1.11929054 -0.52187157 -456.82454387 0.00000011 -0.00025701 0.78D-06 0.55D-06 4 4 51.61 9.29 5 1.11939735 -0.52186662 -456.82453892 0.00000495 -0.00003303 0.20D-06 0.40D-07 5 5 60.30 9.23 6 1.11943725 -0.52186299 -456.82453529 0.00000363 -0.00000755 0.14D-07 0.36D-08 6 6 69.00 9.19 7 1.11944518 -0.52186276 -456.82453506 0.00000023 -0.00000019 0.85D-09 0.55D-09 6 2 77.74 9.16 8 1.11944664 -0.52186266 -456.82453496 0.00000011 0.00000000 0.12D-09 0.72D-10 6 1 86.51 9.15 Norm of t1 vector: 0.04417547 S-energy: -0.00000012 T1 diagnostic: 0.00780919 D1 diagnostic: 0.01740607 Total CPU time for triples: 129.26 sec RESULTS ======= Reference energy -456.302672297858 CCSD singlet pair energy -0.353438507764 CCSD triplet pair energy -0.168424027328 CCSD correlation energy -0.521862657565 Triples (T) contribution -0.014513952979 Total correlation energy -0.536376610544 CCSD total energy -456.824534955423 CCSD[T] energy -456.839443696195 CCSD-T energy -456.838826451863 !CCSD(T) total energy -456.839048908402 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 15.55 1.40 16.95 17.07 CCSD iterations 70.98 1.81 72.79 73.28 Triples 129.26 0.73 129.99 130.07 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 2916633 Max. memory used in ccsd: 3741905 Max. memory used in cckext: 2729719 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 193.46 500 610 700 702 900 950 970 1001 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1380 S T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 13 27.54 700 1000 520 2100 701 4100 702 1001 5100 9000 GEOM BASIS MCVARS RHF GEOM EMBED MO GEOM BASIS EMBED MO POTENTIA 9001 5000 2101 CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CPU TIMES * 1933.01 215.84 9.15 9.26 0.54 763.07 834.03 REAL TIME * 2761.54 SEC DISK USED * 159.27 GB SF USED * 271.85 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(1) = -456.83904891 AU SETTING CORRECT(1) = -0.10274053 AU SETTING FINAL_CORRECT(1) = -456.94178944 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 2.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9576.120 MB, node maximum: 10402.398 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 556.13 SEC, REAL TIME: 638.09 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 158728 RECORDS. CPU TIME: 69.92 SEC, REAL TIME: 706.40 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.24 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 6 26.52 1000 520 4100 1001 9001 700 BASIS MCVARS EMBED MO BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 2733.85 800.83 215.84 9.15 9.26 0.54 763.07 834.03 REAL TIME * 4307.68 SEC DISK USED * 160.52 GB SF USED * 271.85 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.24 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 33.17 1000 520 4100 1001 9001 700 2100 BASIS MCVARS EMBED MO BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 3442.32 708.47 800.83 215.84 9.15 9.26 0.54 763.07 834.03 REAL TIME * 5112.89 SEC DISK USED * 160.52 GB SF USED * 271.85 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(2) = -456.40538749 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.24 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 35.62 1000 520 4100 1001 9001 700 2100 BASIS MCVARS EMBED MO BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 3442.86 0.54 708.47 800.83 215.84 9.15 9.26 0.54 763.07 834.03 REAL TIME * 5113.76 SEC DISK USED * 160.52 GB SF USED * 271.85 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O1 H11 H12 O5 H51 H52 MOs in active region: 2.1 6.1 9.1 10.1 13.1 20.1 21.1 23.1 25.1 29.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.006000000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.53085006 Mulliken net orbital population of active AOs = 10.58987532 Mulliken net opbital population on environment AOs = 10.94097474 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 141 189 369 370 371 372 373 374 101-120 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 121-140 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 141-160 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 161-180 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 181-189 455 456 457 458 459 460 465 468 509 Keeping basis centres : 1 [O] 2 [H] 3 [H] 5 [H] 7 [O] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 141 189 369 370 371 372 373 374 101-120 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 121-140 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 141-160 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 161-180 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 181-191 455 456 457 458 459 460 465 466 467 468 509 Number of functions is being trimmed from 552 to 191 Trimmed basis set is: Basis set: RE-BASIS Basis size: 191 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 33.870000 0.000000 4 s 5.095000 0.000000 4 s 1.159000 0.000000 4 s 0.325800 0.000000 4 s 0.102700 1.000000 5 s 0.073760 1.000000 6 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 6 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 6 s 522.400000 0.020243 -0.004636 0.000000 0.000000 6 s 147.300000 0.079181 -0.018724 0.000000 0.000000 6 s 47.550000 0.230687 -0.058463 0.000000 0.000000 6 s 16.760000 0.433118 -0.136463 0.000000 0.000000 6 s 6.207000 0.350260 -0.175740 0.000000 0.000000 6 s 1.752000 0.042728 0.160934 1.000000 0.000000 6 s 0.688200 -0.008154 0.603418 0.000000 0.000000 6 s 0.238400 0.002381 0.378765 0.000000 1.000000 6 s 0.073760 1.000000 6 p 34.460000 0.015928 0.000000 0.000000 6 p 7.749000 0.099740 0.000000 0.000000 6 p 2.280000 0.310492 0.000000 0.000000 6 p 0.715600 0.491026 1.000000 0.000000 6 p 0.214000 0.336337 0.000000 1.000000 6 p 0.059740 1.000000 6 d 2.314000 0.577350 6 d 0.645000 0.577350 6 d 0.214000 0.577350 6 f 1.428000 0.258199 6 f 0.500000 0.258199 7 s 33.870000 0.006068 0.000000 0.000000 7 s 5.095000 0.045308 0.000000 0.000000 7 s 1.159000 0.202822 0.000000 0.000000 7 s 0.325800 0.503903 1.000000 0.000000 7 s 0.102700 0.383421 0.000000 1.000000 7 s 0.025260 1.000000 7 p 1.407000 1.000000 7 p 0.388000 1.000000 7 p 0.102000 1.000000 7 d 1.057000 0.577350 7 d 0.247000 0.577350 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 0.073760 1.000000 9 p 34.460000 0.015928 9 p 7.749000 0.099740 9 p 2.280000 0.310492 9 p 0.715600 0.491026 9 p 0.214000 0.336337 10 s 33.870000 0.000000 10 s 5.095000 0.000000 10 s 1.159000 0.000000 10 s 0.325800 0.000000 10 s 0.102700 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 H21 0.00 2.070708975 2.651580550 1.227452707 5 O3 0.00 3.135930584 -0.914926021 -2.623419851 6 O5 8.00 -2.162538326 -2.356006597 -2.556372368 7 H51 1.00 -0.415921161 -1.962442786 -2.953335797 8 H52 1.00 -2.946419399 -0.715571253 -2.334524191 9 O6 0.00 -1.929325336 -2.162116917 2.694734336 10 H61 0.00 -2.073694742 -2.741486160 0.942434764 Bond lengths in Bohr (Angstrom) 1- 2 1.881508394 1- 3 1.816182875 6- 7 1.833887663 6- 8 1.831587909 9-10 1.851233382 ( 0.995651364) ( 0.961082588) ( 0.970451558) ( 0.969234581) ( 0.979630518) Bond angles 2-1-3 106.34164224 7-6-8 103.98227843 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 269 NUMBER OF SYMMETRY AOS: 243 NUMBER OF CONTRACTIONS: 191 ( 191A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.325E-03 0.348E-03 0.366E-03 0.387E-03 0.111E-02 0.120E-02 0.141E-02 0.159E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 626.786 MB (compressed) written to integral file ( 40.1%) Node minimum: 136.053 MB, node maximum: 176.947 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 42035280. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 195569669. AND WROTE 35502112. INTEGRALS IN 103 RECORDS. CPU TIME: 5.53 SEC, REAL TIME: 6.73 SEC SORT2 READ 141877794. AND WROTE 168113616. INTEGRALS IN 2076 RECORDS. CPU TIME: 1.04 SEC, REAL TIME: 1.98 SEC Node minimum: 42021528. Node maximum: 42035280. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -272.31669514201974 31.707591980191008 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 H21 0.00 2.070708975 2.651580550 1.227452707 5 O3 0.00 3.135930584 -0.914926021 -2.623419851 6 O5 8.00 -2.162538326 -2.356006597 -2.556372368 7 H51 1.00 -0.415921161 -1.962442786 -2.953335797 8 H52 1.00 -2.946419399 -0.715571253 -2.334524191 9 O6 0.00 -1.929325336 -2.162116917 2.694734336 10 H61 0.00 -2.073694742 -2.741486160 0.942434764 Bond lengths in Bohr (Angstrom) 1- 2 1.881508394 1- 3 1.816182875 6- 7 1.833887663 6- 8 1.831587909 9-10 1.851233382 ( 0.995651364) ( 0.961082588) ( 0.970451558) ( 0.969234581) ( 0.979630518) Bond angles 2-1-3 106.34164224 7-6-8 103.98227843 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 269 NUMBER OF SYMMETRY AOS: 243 NUMBER OF CONTRACTIONS: 191 ( 191A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.325E-03 0.348E-03 0.366E-03 0.387E-03 0.111E-02 0.120E-02 0.141E-02 0.159E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 627.048 MB (compressed) written to integral file ( 40.1%) Node minimum: 140.771 MB, node maximum: 175.636 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 42035280. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 195569669. AND WROTE 35502112. INTEGRALS IN 103 RECORDS. CPU TIME: 5.75 SEC, REAL TIME: 7.06 SEC SORT2 READ 141877794. AND WROTE 168113616. INTEGRALS IN 2380 RECORDS. CPU TIME: 1.36 SEC, REAL TIME: 2.25 SEC Node minimum: 42021528. Node maximum: 42035280. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.77 500 610 700 702 900 950 970 1002 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 13 45.77 1000 520 4100 1001 700 2100 701 702 1002 5100 BASIS MCVARS EMBED MO BASIS GEOM RHF GEOM GEOM BASIS EMBED MO 9000 9001 5000 POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 3544.59 10.48 0.54 708.47 800.83 215.84 9.15 9.26 0.54 763.07 834.03 REAL TIME * 5230.89 SEC DISK USED * 160.52 GB SF USED * 271.85 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -451.21648421 164.367340 -2.91746 -6.13470 -0.86270 0 start 2 0.000D+00 0.507D-01 -455.11719556 194.943908 -0.03601 1.29994 0.30752 1 diag 3 0.421D+00 0.347D-01 -456.30561757 179.775561 -0.08356 0.63076 0.53245 2 diag 4 0.294D-01 0.407D-02 -456.32847790 179.633526 -0.13375 0.51024 0.48430 3 diag 5 0.461D-02 0.831D-03 -456.32977681 179.414063 -0.15104 0.50249 0.47916 4 diag 6 0.164D-02 0.259D-03 -456.32992970 179.451694 -0.15202 0.50718 0.47268 5 diag 7 0.370D-03 0.733D-04 -456.32994433 179.481081 -0.15274 0.50559 0.47423 6 diag 8 0.129D-03 0.301D-04 -456.32994634 179.467054 -0.15286 0.50575 0.47363 7 orth 9 0.420D-04 0.622D-05 -456.32994652 179.467719 -0.15282 0.50554 0.47385 8 diag 10 0.142D-04 0.104D-05 -456.32994651 179.467749 -0.15282 0.50554 0.47388 9 diag 11 0.218D-05 0.246D-06 -456.32994652 179.467791 -0.15282 0.50555 0.47389 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.329946516932 Nuclear energy -272.31669514 One-electron energy -273.74717147 Two-electron energy 89.73389539 Projector correction 0.2470E-04 Virial quotient -2.99792115 !RHF STATE 1.1 Dipole moment -0.15281625 0.50554831 0.47389465 Dipole moment /Debye -0.38839474 1.28489148 1.20444117 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.514539 -20.508374 -1.324641 -1.312794 -0.693091 -0.675482 -0.580769 -0.552333 -0.498134 -0.479531 11.1 12.1 0.043312 0.109356 HOMO 10.1 -0.479531 = -13.0487eV LUMO 11.1 0.043312 = 1.1786eV LUMO-HOMO 0.522843 = 14.2273eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.77 500 610 700 702 900 950 970 1002 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 14 46.61 1000 520 4100 1001 700 2100 701 702 1002 5100 BASIS MCVARS EMBED MO BASIS GEOM RHF GEOM GEOM BASIS EMBED MO 9000 9001 5000 2101 POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 3556.10 11.50 10.48 0.54 708.47 800.83 215.84 9.15 9.26 0.54 763.07 REAL TIME * 5244.63 SEC DISK USED * 160.52 GB SF USED * 271.85 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(2) = -456.32994652 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 181 ( 181 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1448 Number of doubly external CSFs: 1049076 Total number of CSFs: 1050525 Length of J-op integral file: 0.00 MB Length of K-op integral file: 2.50 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 65.57 Mwords without degradation in triples Integral transformation finished. Total CPU: 19.02 sec, npass= 1 Memory used: 34.52 MW Reference energy: -456.32997122 MP2 singlet pair energy: -0.32750700 MP2 triplet pair energy: -0.18755113 MP2 correlation energy: -0.51505813 MP2 total energy: -456.84502935 SCS-MP2 correlation energy: -0.50970688 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.83967810 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.11449848 -0.52591374 -456.85588496 -0.01085561 -0.00184341 0.11D-02 0.14D-02 1 1 28.61 9.80 2 1.12010266 -0.52658532 -456.85655654 -0.00067158 -0.00809219 0.19D-04 0.15D-03 2 2 38.45 9.95 3 1.12189790 -0.52667364 -456.85664486 -0.00008832 -0.00134797 0.12D-04 0.60D-05 3 3 48.29 10.01 4 1.12245852 -0.52667225 -456.85664347 0.00000139 -0.00027780 0.73D-06 0.60D-06 4 4 58.16 10.03 5 1.12256968 -0.52666722 -456.85663844 0.00000503 -0.00003520 0.19D-06 0.41D-07 5 5 68.07 10.07 6 1.12261051 -0.52666330 -456.85663452 0.00000392 -0.00000815 0.14D-07 0.34D-08 6 6 79.21 10.31 7 1.12261831 -0.52666299 -456.85663421 0.00000031 -0.00000052 0.10D-08 0.53D-09 6 1 89.58 10.37 8 1.12261983 -0.52666294 -456.85663416 0.00000006 0.00000033 0.13D-09 0.63D-10 6 2 99.96 10.41 Norm of t1 vector: 0.04585390 S-energy: -0.00000017 T1 diagnostic: 0.00810590 D1 diagnostic: 0.01829192 Total CPU time for triples: 161.12 sec RESULTS ======= Reference energy -456.329971220292 CCSD singlet pair energy -0.357088981278 CCSD triplet pair energy -0.169573788591 CCSD correlation energy -0.526662935433 Triples (T) contribution -0.015024463214 Total correlation energy -0.541687398647 CCSD total energy -456.856634155725 CCSD[T] energy -456.872087681147 CCSD-T energy -456.871418100955 !CCSD(T) total energy -456.871658618939 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 19.17 1.24 20.41 20.56 CCSD iterations 80.81 2.02 82.83 83.39 Triples 161.12 0.89 162.01 162.14 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 3133557 Max. memory used in ccsd: 4022553 Max. memory used in cckext: 2924551 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 215.95 500 610 700 702 900 950 970 1002 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1380 S T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 14 46.61 1000 520 4100 1001 700 2100 701 702 1002 5100 BASIS MCVARS EMBED MO BASIS GEOM RHF GEOM GEOM BASIS EMBED MO 9000 9001 5000 2101 POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 3817.26 261.16 11.50 10.48 0.54 708.47 800.83 215.84 9.15 9.26 0.54 REAL TIME * 5510.99 SEC DISK USED * 160.57 GB SF USED * 300.93 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(2) = -456.87165862 AU SETTING CORRECT(2) = -0.07544097 AU SETTING FINAL_CORRECT(2) = -456.94709959 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 3.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9618.850 MB, node maximum: 10596.647 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 566.08 SEC, REAL TIME: 649.19 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 146772 RECORDS. CPU TIME: 87.67 SEC, REAL TIME: 606.81 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.31 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 7 45.52 1000 520 4100 1001 1002 9001 700 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 4644.69 827.42 261.16 11.50 10.48 0.54 708.47 800.83 215.84 9.15 9.26 REAL TIME * 6969.23 SEC DISK USED * 161.26 GB SF USED * 300.93 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.31 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 52.17 1000 520 4100 1001 1002 9001 700 2100 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 5390.37 745.68 827.42 261.16 11.50 10.48 0.54 708.47 800.83 215.84 9.15 REAL TIME * 7817.20 SEC DISK USED * 161.26 GB SF USED * 300.93 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(3) = -456.40538749 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.31 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 54.62 1000 520 4100 1001 1002 9001 700 2100 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 5390.92 0.55 745.68 827.42 261.16 11.50 10.48 0.54 708.47 800.83 215.84 REAL TIME * 7818.03 SEC DISK USED * 161.26 GB SF USED * 300.93 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O1 H11 H12 O5 H51 H52 MOs in active region: 2.1 6.1 9.1 10.1 13.1 20.1 21.1 23.1 25.1 29.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.005000000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.53085006 Mulliken net orbital population of active AOs = 10.58987532 Mulliken net opbital population on environment AOs = 10.94097474 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 141 189 192 233 266 281 369 370 101-120 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 121-140 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 141-160 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 161-180 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 181-193 451 452 453 454 455 456 457 458 459 460 465 468 509 Keeping basis centres : 1 [O] 2 [H] 3 [H] 5 [H] 7 [O] 8 [H] 9 [H] 10 [O] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 141 189 190 191 192 233 264 265 101-120 266 281 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 121-140 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 141-160 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 161-180 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 181-199 447 448 449 450 451 452 453 454 455 456 457 458 459 460 465 466 467 468 509 Number of functions is being trimmed from 552 to 199 Trimmed basis set is: Basis set: RE-BASIS Basis size: 199 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 33.870000 0.000000 4 s 5.095000 0.000000 4 s 1.159000 0.000000 4 s 0.325800 0.000000 4 s 0.102700 1.000000 5 s 0.073760 1.000000 5 p 34.460000 0.015928 5 p 7.749000 0.099740 5 p 2.280000 0.310492 5 p 0.715600 0.491026 5 p 0.214000 0.336337 6 s 33.870000 0.000000 6 s 5.095000 0.000000 6 s 1.159000 0.000000 6 s 0.325800 0.000000 6 s 0.102700 1.000000 7 p 0.102000 1.000000 8 s 0.073760 1.000000 9 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 9 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 9 s 522.400000 0.020243 -0.004636 0.000000 0.000000 9 s 147.300000 0.079181 -0.018724 0.000000 0.000000 9 s 47.550000 0.230687 -0.058463 0.000000 0.000000 9 s 16.760000 0.433118 -0.136463 0.000000 0.000000 9 s 6.207000 0.350260 -0.175740 0.000000 0.000000 9 s 1.752000 0.042728 0.160934 1.000000 0.000000 9 s 0.688200 -0.008154 0.603418 0.000000 0.000000 9 s 0.238400 0.002381 0.378765 0.000000 1.000000 9 s 0.073760 1.000000 9 p 34.460000 0.015928 0.000000 0.000000 9 p 7.749000 0.099740 0.000000 0.000000 9 p 2.280000 0.310492 0.000000 0.000000 9 p 0.715600 0.491026 1.000000 0.000000 9 p 0.214000 0.336337 0.000000 1.000000 9 p 0.059740 1.000000 9 d 2.314000 0.577350 9 d 0.645000 0.577350 9 d 0.214000 0.577350 9 f 1.428000 0.258199 9 f 0.500000 0.258199 10 s 33.870000 0.006068 0.000000 0.000000 10 s 5.095000 0.045308 0.000000 0.000000 10 s 1.159000 0.202822 0.000000 0.000000 10 s 0.325800 0.503903 1.000000 0.000000 10 s 0.102700 0.383421 0.000000 1.000000 10 s 0.025260 1.000000 10 p 1.407000 1.000000 10 p 0.388000 1.000000 10 p 0.102000 1.000000 10 d 1.057000 0.577350 10 d 0.247000 0.577350 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 0.073760 1.000000 12 p 34.460000 0.015928 12 p 7.749000 0.099740 12 p 2.280000 0.310492 12 p 0.715600 0.491026 12 p 0.214000 0.336337 13 s 33.870000 0.000000 13 s 5.095000 0.000000 13 s 1.159000 0.000000 13 s 0.325800 0.000000 13 s 0.102700 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 H21 0.00 2.070708975 2.651580550 1.227452707 5 O3 0.00 3.135930584 -0.914926021 -2.623419851 6 H31 0.00 4.498825631 -1.737132630 -3.498990436 7 H32 0.00 3.442272196 -1.193445196 -0.824149247 8 O4 0.00 -3.602349006 2.328401478 -0.006999546 9 O5 8.00 -2.162538326 -2.356006597 -2.556372368 10 H51 1.00 -0.415921161 -1.962442786 -2.953335797 11 H52 1.00 -2.946419399 -0.715571253 -2.334524191 12 O6 0.00 -1.929325336 -2.162116917 2.694734336 13 H61 0.00 -2.073694742 -2.741486160 0.942434764 Bond lengths in Bohr (Angstrom) 1- 2 1.881508394 1- 3 1.816182875 5- 6 1.816626122 5- 7 1.846291640 9-10 1.833887663 ( 0.995651364) ( 0.961082588) ( 0.961317144) ( 0.977015461) ( 0.970451558) 9-11 1.831587909 12-13 1.851233382 ( 0.969234581) ( 0.979630518) Bond angles 2- 1- 3 106.34164224 6- 5- 7 106.07790594 10- 9-11 103.98227843 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 293 NUMBER OF SYMMETRY AOS: 267 NUMBER OF CONTRACTIONS: 199 ( 199A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.305E-03 0.332E-03 0.355E-03 0.378E-03 0.103E-02 0.110E-02 0.122E-02 0.137E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 745.013 MB (compressed) written to integral file ( 40.8%) Node minimum: 142.344 MB, node maximum: 228.852 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 49511200. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15995008 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 228267717. AND WROTE 42443667. INTEGRALS IN 124 RECORDS. CPU TIME: 6.48 SEC, REAL TIME: 7.91 SEC SORT2 READ 169617450. AND WROTE 198014950. INTEGRALS IN 2956 RECORDS. CPU TIME: 1.38 SEC, REAL TIME: 2.41 SEC Node minimum: 49496275. Node maximum: 49511200. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -272.31669514201974 31.707591980191008 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 H21 0.00 2.070708975 2.651580550 1.227452707 5 O3 0.00 3.135930584 -0.914926021 -2.623419851 6 H31 0.00 4.498825631 -1.737132630 -3.498990436 7 H32 0.00 3.442272196 -1.193445196 -0.824149247 8 O4 0.00 -3.602349006 2.328401478 -0.006999546 9 O5 8.00 -2.162538326 -2.356006597 -2.556372368 10 H51 1.00 -0.415921161 -1.962442786 -2.953335797 11 H52 1.00 -2.946419399 -0.715571253 -2.334524191 12 O6 0.00 -1.929325336 -2.162116917 2.694734336 13 H61 0.00 -2.073694742 -2.741486160 0.942434764 Bond lengths in Bohr (Angstrom) 1- 2 1.881508394 1- 3 1.816182875 5- 6 1.816626122 5- 7 1.846291640 9-10 1.833887663 ( 0.995651364) ( 0.961082588) ( 0.961317144) ( 0.977015461) ( 0.970451558) 9-11 1.831587909 12-13 1.851233382 ( 0.969234581) ( 0.979630518) Bond angles 2- 1- 3 106.34164224 6- 5- 7 106.07790594 10- 9-11 103.98227843 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 293 NUMBER OF SYMMETRY AOS: 267 NUMBER OF CONTRACTIONS: 199 ( 199A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.305E-03 0.332E-03 0.355E-03 0.378E-03 0.103E-02 0.110E-02 0.122E-02 0.137E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 745.013 MB (compressed) written to integral file ( 40.8%) Node minimum: 177.209 MB, node maximum: 194.249 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 49511200. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15995008 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 228267717. AND WROTE 42443667. INTEGRALS IN 124 RECORDS. CPU TIME: 6.85 SEC, REAL TIME: 8.25 SEC SORT2 READ 169617450. AND WROTE 198014950. INTEGRALS IN 2704 RECORDS. CPU TIME: 1.79 SEC, REAL TIME: 5.34 SEC Node minimum: 49496275. Node maximum: 49511200. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.90 500 610 700 702 900 950 970 1003 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 14 64.89 1000 520 4100 1001 1002 700 2100 701 702 1003 BASIS MCVARS EMBED MO BASIS BASIS GEOM RHF GEOM GEOM BASIS 5100 9000 9001 5000 EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 5494.13 12.43 0.55 745.68 827.42 261.16 11.50 10.48 0.54 708.47 800.83 REAL TIME * 7939.49 SEC DISK USED * 161.26 GB SF USED * 300.93 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -451.88300410 160.488328 -0.20168 -6.71811 -2.03388 0 start 2 0.000D+00 0.467D-01 -455.25217929 196.377678 -0.06295 1.16933 0.73375 1 diag 3 0.507D+00 0.321D-01 -456.33328688 179.308760 -0.21617 0.60877 0.67920 2 diag 4 0.247D-01 0.355D-02 -456.35189765 179.353487 -0.21043 0.49073 0.61895 3 diag 5 0.448D-02 0.659D-03 -456.35288155 179.115022 -0.23591 0.50148 0.60712 4 diag 6 0.128D-02 0.210D-03 -456.35299717 179.216369 -0.23731 0.50414 0.60410 5 diag 7 0.367D-03 0.523D-04 -456.35300616 179.200535 -0.23854 0.50438 0.60257 6 diag 8 0.871D-04 0.125D-04 -456.35300660 179.202821 -0.23857 0.50387 0.60265 7 orth 9 0.186D-04 0.491D-05 -456.35300669 179.201043 -0.23853 0.50385 0.60247 8 diag 10 0.858D-05 0.841D-06 -456.35300667 179.201391 -0.23853 0.50383 0.60247 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.353006673150 Nuclear energy -272.31669514 One-electron energy -273.63702153 Two-electron energy 89.60069529 Projector correction 0.1470E-04 Virial quotient -2.99960235 !RHF STATE 1.1 Dipole moment -0.23852593 0.50383490 0.60246840 Dipole moment /Debye -0.60623274 1.28053670 1.53122165 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.529553 -20.518132 -1.333507 -1.317782 -0.701181 -0.679841 -0.588277 -0.557532 -0.506499 -0.485511 11.1 12.1 0.039764 0.070716 HOMO 10.1 -0.485511 = -13.2114eV LUMO 11.1 0.039764 = 1.0820eV LUMO-HOMO 0.525276 = 14.2935eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.90 500 610 700 702 900 950 970 1003 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 15 65.79 1000 520 4100 1001 1002 700 2100 701 702 1003 BASIS MCVARS EMBED MO BASIS BASIS GEOM RHF GEOM GEOM BASIS 5100 9000 9001 5000 2101 EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 5505.38 11.24 12.43 0.55 745.68 827.42 261.16 11.50 10.48 0.54 708.47 REAL TIME * 7952.50 SEC DISK USED * 161.26 GB SF USED * 300.93 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(3) = -456.35300667 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 189 ( 189 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1512 Number of doubly external CSFs: 1143828 Total number of CSFs: 1145341 Length of J-op integral file: 0.00 MB Length of K-op integral file: 2.72 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 74.47 Mwords without degradation in triples Integral transformation finished. Total CPU: 19.98 sec, npass= 1 Memory used: 38.90 MW Reference energy: -456.35302138 MP2 singlet pair energy: -0.33017520 MP2 triplet pair energy: -0.18930548 MP2 correlation energy: -0.51948069 MP2 total energy: -456.87250207 SCS-MP2 correlation energy: -0.51400032 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.86702171 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.11665584 -0.52973817 -456.88275955 -0.01025748 -0.00092789 0.12D-02 0.15D-02 1 1 30.87 10.94 2 1.12250559 -0.53038736 -456.88340874 -0.00064918 -0.00831567 0.19D-04 0.16D-03 2 2 42.03 11.21 3 1.12440747 -0.53048299 -456.88350437 -0.00009563 -0.00140624 0.13D-04 0.66D-05 3 3 53.61 11.44 4 1.12500258 -0.53048076 -456.88350214 0.00000223 -0.00029446 0.77D-06 0.66D-06 4 4 64.78 11.44 5 1.12512003 -0.53047582 -456.88349720 0.00000494 -0.00003727 0.23D-06 0.45D-07 5 5 75.93 11.44 6 1.12516453 -0.53047163 -456.88349301 0.00000419 -0.00000889 0.19D-07 0.43D-08 6 6 87.12 11.45 7 1.12517357 -0.53047128 -456.88349267 0.00000034 -0.00000066 0.18D-08 0.72D-09 6 1 98.81 11.53 8 1.12517540 -0.53047123 -456.88349261 0.00000006 0.00000040 0.26D-09 0.93D-10 6 2 109.99 11.53 Norm of t1 vector: 0.04703354 S-energy: -0.00000011 T1 diagnostic: 0.00831443 D1 diagnostic: 0.01852183 Total CPU time for triples: 178.90 sec RESULTS ======= Reference energy -456.353021382186 CCSD singlet pair energy -0.359936648560 CCSD triplet pair energy -0.170534473140 CCSD correlation energy -0.530471229510 Triples (T) contribution -0.015456535452 Total correlation energy -0.545927764963 CCSD total energy -456.883492611696 CCSD[T] energy -456.899404289447 CCSD-T energy -456.898694649584 !CCSD(T) total energy -456.898949147148 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 20.15 1.59 21.74 21.85 CCSD iterations 89.87 2.13 92.00 92.29 Triples 178.90 0.89 179.79 179.89 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 3410965 Max. memory used in ccsd: 4381625 Max. memory used in cckext: 3172905 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 243.85 500 610 700 702 900 950 970 1003 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1380 S T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 15 65.79 1000 520 4100 1001 1002 700 2100 701 702 1003 BASIS MCVARS EMBED MO BASIS BASIS GEOM RHF GEOM GEOM BASIS 5100 9000 9001 5000 2101 EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 5794.36 288.98 11.24 12.43 0.55 745.68 827.42 261.16 11.50 10.48 0.54 REAL TIME * 8246.82 SEC DISK USED * 161.32 GB SF USED * 337.07 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(3) = -456.89894915 AU SETTING CORRECT(3) = -0.05238081 AU SETTING FINAL_CORRECT(3) = -456.95132996 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 4.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.725 MB (compressed) written to integral file ( 40.7%) Node minimum: 8951.693 MB, node maximum: 10895.491 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 571.03 SEC, REAL TIME: 654.40 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 166252 RECORDS. CPU TIME: 67.03 SEC, REAL TIME: 626.00 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.36 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 64.61 1000 520 4100 1001 1002 1003 9001 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 6608.74 814.37 288.98 11.24 12.43 0.55 745.68 827.42 261.16 11.50 10.48 REAL TIME * 9728.95 SEC DISK USED * 162.01 GB SF USED * 337.07 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.36 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 9 71.27 1000 520 4100 1001 1002 1003 9001 700 2100 BASIS MCVARS EMBED MO BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 7327.36 718.61 814.37 288.98 11.24 12.43 0.55 745.68 827.42 261.16 11.50 REAL TIME * 10527.20 SEC DISK USED * 162.01 GB SF USED * 337.07 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(4) = -456.40538749 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.36 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 9 73.71 1000 520 4100 1001 1002 1003 9001 700 2100 BASIS MCVARS EMBED MO BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 7327.89 0.52 718.61 814.37 288.98 11.24 12.43 0.55 745.68 827.42 261.16 REAL TIME * 10528.05 SEC DISK USED * 162.01 GB SF USED * 337.07 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O1 H11 H12 O5 H51 H52 MOs in active region: 2.1 6.1 9.1 10.1 13.1 20.1 21.1 23.1 25.1 29.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.004000000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.53085006 Mulliken net orbital population of active AOs = 10.58987532 Mulliken net opbital population on environment AOs = 10.94097474 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 141 189 192 233 254 266 281 369 101-120 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 121-140 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 141-160 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 161-180 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 181-196 450 451 452 453 454 455 456 457 458 459 460 465 466 468 507 509 Keeping basis centres : 1 [O] 2 [H] 3 [H] 5 [H] 7 [O] 8 [H] 9 [H] 10 [O] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 141 189 190 191 192 233 254 264 101-120 265 266 281 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 121-140 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 141-160 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 161-180 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 181-200 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 465 466 467 468 507 201-201 509 Number of functions is being trimmed from 552 to 201 Trimmed basis set is: Basis set: RE-BASIS Basis size: 201 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 33.870000 0.000000 4 s 5.095000 0.000000 4 s 1.159000 0.000000 4 s 0.325800 0.000000 4 s 0.102700 1.000000 5 s 0.073760 1.000000 5 p 34.460000 0.015928 5 p 7.749000 0.099740 5 p 2.280000 0.310492 5 p 0.715600 0.491026 5 p 0.214000 0.336337 6 s 33.870000 0.000000 6 s 5.095000 0.000000 6 s 1.159000 0.000000 6 s 0.325800 0.000000 6 s 0.102700 1.000000 7 s 33.870000 0.006068 7 s 5.095000 0.045308 7 s 1.159000 0.202822 7 s 0.325800 0.503903 7 s 0.102700 0.383421 7 p 0.102000 1.000000 8 s 0.073760 1.000000 9 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 9 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 9 s 522.400000 0.020243 -0.004636 0.000000 0.000000 9 s 147.300000 0.079181 -0.018724 0.000000 0.000000 9 s 47.550000 0.230687 -0.058463 0.000000 0.000000 9 s 16.760000 0.433118 -0.136463 0.000000 0.000000 9 s 6.207000 0.350260 -0.175740 0.000000 0.000000 9 s 1.752000 0.042728 0.160934 1.000000 0.000000 9 s 0.688200 -0.008154 0.603418 0.000000 0.000000 9 s 0.238400 0.002381 0.378765 0.000000 1.000000 9 s 0.073760 1.000000 9 p 34.460000 0.015928 0.000000 0.000000 9 p 7.749000 0.099740 0.000000 0.000000 9 p 2.280000 0.310492 0.000000 0.000000 9 p 0.715600 0.491026 1.000000 0.000000 9 p 0.214000 0.336337 0.000000 1.000000 9 p 0.059740 1.000000 9 d 2.314000 0.577350 9 d 0.645000 0.577350 9 d 0.214000 0.577350 9 f 1.428000 0.258199 9 f 0.500000 0.258199 10 s 33.870000 0.006068 0.000000 0.000000 10 s 5.095000 0.045308 0.000000 0.000000 10 s 1.159000 0.202822 0.000000 0.000000 10 s 0.325800 0.503903 1.000000 0.000000 10 s 0.102700 0.383421 0.000000 1.000000 10 s 0.025260 1.000000 10 p 1.407000 1.000000 10 p 0.388000 1.000000 10 p 0.102000 1.000000 10 d 1.057000 0.577350 10 d 0.247000 0.577350 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 0.073760 1.000000 12 p 34.460000 0.015928 12 p 7.749000 0.099740 12 p 2.280000 0.310492 12 p 0.715600 0.491026 12 p 0.214000 0.336337 13 s 33.870000 0.006068 0.000000 13 s 5.095000 0.045308 0.000000 13 s 1.159000 0.202822 0.000000 13 s 0.325800 0.503903 0.000000 13 s 0.102700 0.383421 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 H21 0.00 2.070708975 2.651580550 1.227452707 5 O3 0.00 3.135930584 -0.914926021 -2.623419851 6 H31 0.00 4.498825631 -1.737132630 -3.498990436 7 H32 0.00 3.442272196 -1.193445196 -0.824149247 8 O4 0.00 -3.602349006 2.328401478 -0.006999546 9 O5 8.00 -2.162538326 -2.356006597 -2.556372368 10 H51 1.00 -0.415921161 -1.962442786 -2.953335797 11 H52 1.00 -2.946419399 -0.715571253 -2.334524191 12 O6 0.00 -1.929325336 -2.162116917 2.694734336 13 H61 0.00 -2.073694742 -2.741486160 0.942434764 Bond lengths in Bohr (Angstrom) 1- 2 1.881508394 1- 3 1.816182875 5- 6 1.816626122 5- 7 1.846291640 9-10 1.833887663 ( 0.995651364) ( 0.961082588) ( 0.961317144) ( 0.977015461) ( 0.970451558) 9-11 1.831587909 12-13 1.851233382 ( 0.969234581) ( 0.979630518) Bond angles 2- 1- 3 106.34164224 6- 5- 7 106.07790594 10- 9-11 103.98227843 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 298 NUMBER OF SYMMETRY AOS: 272 NUMBER OF CONTRACTIONS: 201 ( 201A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.294E-03 0.329E-03 0.342E-03 0.378E-03 0.102E-02 0.107E-02 0.115E-02 0.135E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 777.519 MB (compressed) written to integral file ( 41.0%) Node minimum: 178.782 MB, node maximum: 211.026 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 51521400. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15995008 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 236928502. AND WROTE 44286170. INTEGRALS IN 129 RECORDS. CPU TIME: 7.11 SEC, REAL TIME: 8.52 SEC SORT2 READ 177178018. AND WROTE 206075451. INTEGRALS IN 3040 RECORDS. CPU TIME: 1.60 SEC, REAL TIME: 2.73 SEC Node minimum: 51511250. Node maximum: 51526476. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -272.31669514201974 31.707591980191008 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 H21 0.00 2.070708975 2.651580550 1.227452707 5 O3 0.00 3.135930584 -0.914926021 -2.623419851 6 H31 0.00 4.498825631 -1.737132630 -3.498990436 7 H32 0.00 3.442272196 -1.193445196 -0.824149247 8 O4 0.00 -3.602349006 2.328401478 -0.006999546 9 O5 8.00 -2.162538326 -2.356006597 -2.556372368 10 H51 1.00 -0.415921161 -1.962442786 -2.953335797 11 H52 1.00 -2.946419399 -0.715571253 -2.334524191 12 O6 0.00 -1.929325336 -2.162116917 2.694734336 13 H61 0.00 -2.073694742 -2.741486160 0.942434764 Bond lengths in Bohr (Angstrom) 1- 2 1.881508394 1- 3 1.816182875 5- 6 1.816626122 5- 7 1.846291640 9-10 1.833887663 ( 0.995651364) ( 0.961082588) ( 0.961317144) ( 0.977015461) ( 0.970451558) 9-11 1.831587909 12-13 1.851233382 ( 0.969234581) ( 0.979630518) Bond angles 2- 1- 3 106.34164224 6- 5- 7 106.07790594 10- 9-11 103.98227843 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 298 NUMBER OF SYMMETRY AOS: 272 NUMBER OF CONTRACTIONS: 201 ( 201A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.294E-03 0.329E-03 0.342E-03 0.378E-03 0.102E-02 0.107E-02 0.115E-02 0.135E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 777.519 MB (compressed) written to integral file ( 41.0%) Node minimum: 165.675 MB, node maximum: 218.366 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 51521400. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15995008 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 236928502. AND WROTE 44286170. INTEGRALS IN 129 RECORDS. CPU TIME: 7.27 SEC, REAL TIME: 8.87 SEC SORT2 READ 177178018. AND WROTE 206075451. INTEGRALS IN 2528 RECORDS. CPU TIME: 1.48 SEC, REAL TIME: 2.69 SEC Node minimum: 51511250. Node maximum: 51526476. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.93 500 610 700 702 900 950 970 1004 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 15 84.02 1000 520 4100 1001 1002 1003 700 2100 701 702 BASIS MCVARS EMBED MO BASIS BASIS BASIS GEOM RHF GEOM GEOM 1004 5100 9000 9001 5000 BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 7430.90 12.93 0.52 718.61 814.37 288.98 11.24 12.43 0.55 745.68 827.42 REAL TIME * 10646.53 SEC DISK USED * 162.01 GB SF USED * 337.07 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -450.32945409 154.934889 -0.45237 -7.11178 -2.85064 0 start 2 0.000D+00 0.530D-01 -454.78819155 200.929630 -0.10154 1.19484 0.73968 1 diag 3 0.564D+00 0.382D-01 -456.32669067 179.913740 -0.22880 0.64668 0.67283 2 diag 4 0.298D-01 0.416D-02 -456.35370952 179.265373 -0.20831 0.48983 0.62232 3 diag 5 0.469D-02 0.698D-03 -456.35478609 179.066969 -0.23192 0.50409 0.60578 4 diag 6 0.125D-02 0.231D-03 -456.35491299 179.203064 -0.23235 0.50404 0.60499 5 diag 7 0.381D-03 0.683D-04 -456.35492540 179.177823 -0.23312 0.50543 0.60232 6 diag 8 0.106D-03 0.278D-04 -456.35492694 179.180014 -0.23334 0.50463 0.60250 7 orth 9 0.318D-04 0.589D-05 -456.35492709 179.178548 -0.23323 0.50448 0.60228 8 diag 10 0.133D-04 0.107D-05 -456.35492709 179.178752 -0.23320 0.50445 0.60226 9 diag 11 0.209D-05 0.246D-06 -456.35492709 179.178764 -0.23320 0.50445 0.60225 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.354927087576 Nuclear energy -272.31669514 One-electron energy -273.62762744 Two-electron energy 89.58938191 Projector correction 0.1358E-04 Virial quotient -2.99979367 !RHF STATE 1.1 Dipole moment -0.23319972 0.50445117 0.60225434 Dipole moment /Debye -0.59269576 1.28210299 1.53067759 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.531241 -20.518706 -1.334356 -1.318039 -0.701929 -0.679927 -0.588977 -0.557735 -0.507697 -0.485826 11.1 12.1 0.039609 0.070624 HOMO 10.1 -0.485826 = -13.2200eV LUMO 11.1 0.039609 = 1.0778eV LUMO-HOMO 0.525435 = 14.2978eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.93 500 610 700 702 900 950 970 1004 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 16 84.93 1000 520 4100 1001 1002 1003 700 2100 701 702 BASIS MCVARS EMBED MO BASIS BASIS BASIS GEOM RHF GEOM GEOM 1004 5100 9000 9001 5000 2101 BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 7445.66 14.76 12.93 0.52 718.61 814.37 288.98 11.24 12.43 0.55 745.68 REAL TIME * 10663.70 SEC DISK USED * 162.01 GB SF USED * 337.07 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(4) = -456.35492709 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 191 ( 191 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1528 Number of doubly external CSFs: 1168156 Total number of CSFs: 1169685 Length of J-op integral file: 0.00 MB Length of K-op integral file: 2.77 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 76.82 Mwords without degradation in triples Integral transformation finished. Total CPU: 24.42 sec, npass= 1 Memory used: 40.05 MW Reference energy: -456.35494067 MP2 singlet pair energy: -0.33051286 MP2 triplet pair energy: -0.18947744 MP2 correlation energy: -0.51999029 MP2 total energy: -456.87493097 SCS-MP2 correlation energy: -0.51451250 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.86945317 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.11690831 -0.53022781 -456.88516848 -0.01023751 -0.00086527 0.12D-02 0.15D-02 1 1 36.60 12.21 2 1.12279198 -0.53087632 -456.88581700 -0.00064852 -0.00834762 0.19D-04 0.16D-03 2 2 48.49 12.22 3 1.12470747 -0.53097287 -456.88591355 -0.00009655 -0.00141424 0.13D-04 0.67D-05 3 3 60.29 12.18 4 1.12530683 -0.53097056 -456.88591123 0.00000232 -0.00029671 0.77D-06 0.67D-06 4 4 72.02 12.16 5 1.12542531 -0.53096566 -456.88590634 0.00000489 -0.00003780 0.23D-06 0.46D-07 5 5 83.78 12.14 6 1.12547015 -0.53096145 -456.88590212 0.00000421 -0.00000898 0.19D-07 0.43D-08 6 6 95.54 12.14 7 1.12547927 -0.53096111 -456.88590178 0.00000034 -0.00000067 0.18D-08 0.73D-09 6 1 107.30 12.13 8 1.12548113 -0.53096105 -456.88590173 0.00000006 0.00000040 0.26D-09 0.93D-10 6 2 119.04 12.13 Norm of t1 vector: 0.04718482 S-energy: -0.00000013 T1 diagnostic: 0.00834118 D1 diagnostic: 0.01863217 Total CPU time for triples: 190.11 sec RESULTS ======= Reference energy -456.354940673750 CCSD singlet pair energy -0.360320794905 CCSD triplet pair energy -0.170640131346 CCSD correlation energy -0.530961051572 Triples (T) contribution -0.015512070103 Total correlation energy -0.546473121675 CCSD total energy -456.885901725322 CCSD[T] energy -456.901872136604 CCSD-T energy -456.901157575365 !CCSD(T) total energy -456.901413795425 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 24.62 1.52 26.14 26.16 CCSD iterations 94.45 2.25 96.70 97.12 Triples 190.11 1.00 191.11 191.23 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 3482157 Max. memory used in ccsd: 4473793 Max. memory used in cckext: 3236576 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 251.20 500 610 700 702 900 950 970 1004 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1380 S T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 16 84.93 1000 520 4100 1001 1002 1003 700 2100 701 702 BASIS MCVARS EMBED MO BASIS BASIS BASIS GEOM RHF GEOM GEOM 1004 5100 9000 9001 5000 2101 BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 7754.91 309.24 14.76 12.93 0.52 718.61 814.37 288.98 11.24 12.43 0.55 REAL TIME * 10978.46 SEC DISK USED * 162.04 GB SF USED * 346.52 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(4) = -456.90141380 AU SETTING CORRECT(4) = -0.05046040 AU SETTING FINAL_CORRECT(4) = -456.95187419 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 5.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9599.713 MB, node maximum: 10691.805 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 548.06 SEC, REAL TIME: 627.06 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 147824 RECORDS. CPU TIME: 73.47 SEC, REAL TIME: 647.95 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.36 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 9 83.73 1000 520 4100 1001 1002 1003 1004 9001 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 8549.37 794.45 309.24 14.76 12.93 0.52 718.61 814.37 288.98 11.24 12.43 REAL TIME * 12449.40 SEC DISK USED * 162.52 GB SF USED * 346.52 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.36 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 10 90.38 1000 520 4100 1001 1002 1003 1004 9001 700 2100 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 9327.66 778.28 794.45 309.24 14.76 12.93 0.52 718.61 814.37 288.98 11.24 REAL TIME * 13310.03 SEC DISK USED * 162.52 GB SF USED * 346.52 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(5) = -456.40538749 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.36 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 10 92.83 1000 520 4100 1001 1002 1003 1004 9001 700 2100 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 9328.23 0.57 778.28 794.45 309.24 14.76 12.93 0.52 718.61 814.37 288.98 REAL TIME * 13311.11 SEC DISK USED * 162.52 GB SF USED * 346.52 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O1 H11 H12 O5 H51 H52 MOs in active region: 2.1 6.1 9.1 10.1 13.1 20.1 21.1 23.1 25.1 29.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.003000000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.53085006 Mulliken net orbital population of active AOs = 10.58987532 Mulliken net opbital population on environment AOs = 10.94097474 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 97 141 151 164 189 192 233 254 101-120 266 281 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 121-140 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 141-160 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 161-180 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 181-200 447 448 449 450 451 452 453 454 455 456 457 458 459 460 462 465 466 468 507 509 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 97 141 149 150 151 164 189 190 101-120 191 192 233 254 264 265 266 281 369 370 371 372 373 374 375 376 377 378 379 380 121-140 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 141-160 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 161-180 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 181-200 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 201-207 462 465 466 467 468 507 509 Number of functions is being trimmed from 552 to 207 Trimmed basis set is: Basis set: RE-BASIS Basis size: 207 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 0.073760 1.000000 5 s 33.870000 0.000000 5 s 5.095000 0.000000 5 s 1.159000 0.000000 5 s 0.325800 0.000000 5 s 0.102700 1.000000 5 p 0.102000 1.000000 6 s 33.870000 0.000000 6 s 5.095000 0.000000 6 s 1.159000 0.000000 6 s 0.325800 0.000000 6 s 0.102700 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 7 p 7.749000 0.099740 7 p 2.280000 0.310492 7 p 0.715600 0.491026 7 p 0.214000 0.336337 8 s 33.870000 0.000000 8 s 5.095000 0.000000 8 s 1.159000 0.000000 8 s 0.325800 0.000000 8 s 0.102700 1.000000 9 s 33.870000 0.006068 9 s 5.095000 0.045308 9 s 1.159000 0.202822 9 s 0.325800 0.503903 9 s 0.102700 0.383421 9 p 0.102000 1.000000 10 s 0.073760 1.000000 11 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 11 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 11 s 522.400000 0.020243 -0.004636 0.000000 0.000000 11 s 147.300000 0.079181 -0.018724 0.000000 0.000000 11 s 47.550000 0.230687 -0.058463 0.000000 0.000000 11 s 16.760000 0.433118 -0.136463 0.000000 0.000000 11 s 6.207000 0.350260 -0.175740 0.000000 0.000000 11 s 1.752000 0.042728 0.160934 1.000000 0.000000 11 s 0.688200 -0.008154 0.603418 0.000000 0.000000 11 s 0.238400 0.002381 0.378765 0.000000 1.000000 11 s 0.073760 1.000000 11 p 34.460000 0.015928 0.000000 0.000000 11 p 7.749000 0.099740 0.000000 0.000000 11 p 2.280000 0.310492 0.000000 0.000000 11 p 0.715600 0.491026 1.000000 0.000000 11 p 0.214000 0.336337 0.000000 1.000000 11 p 0.059740 1.000000 11 d 2.314000 0.577350 11 d 0.645000 0.577350 11 d 0.214000 0.577350 11 f 1.428000 0.258199 11 f 0.500000 0.258199 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 33.870000 0.006068 0.000000 0.000000 13 s 5.095000 0.045308 0.000000 0.000000 13 s 1.159000 0.202822 0.000000 0.000000 13 s 0.325800 0.503903 1.000000 0.000000 13 s 0.102700 0.383421 0.000000 1.000000 13 s 0.025260 1.000000 13 p 1.407000 1.000000 13 p 0.388000 1.000000 13 p 0.102000 1.000000 13 d 1.057000 0.577350 13 d 0.247000 0.577350 14 s 15330.000000 -0.000115 14 s 2299.000000 -0.000895 14 s 522.400000 -0.004636 14 s 147.300000 -0.018724 14 s 47.550000 -0.058463 14 s 16.760000 -0.136463 14 s 6.207000 -0.175740 14 s 1.752000 0.160934 14 s 0.688200 0.603418 14 s 0.238400 0.378765 14 s 0.073760 1.000000 14 p 34.460000 0.015928 14 p 7.749000 0.099740 14 p 2.280000 0.310492 14 p 0.715600 0.491026 14 p 0.214000 0.336337 15 s 33.870000 0.006068 0.000000 15 s 5.095000 0.045308 0.000000 15 s 1.159000 0.202822 0.000000 15 s 0.325800 0.503903 0.000000 15 s 0.102700 0.383421 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 O5 8.00 -2.162538326 -2.356006597 -2.556372368 12 H51 1.00 -0.415921161 -1.962442786 -2.953335797 13 H52 1.00 -2.946419399 -0.715571253 -2.334524191 14 O6 0.00 -1.929325336 -2.162116917 2.694734336 15 H61 0.00 -2.073694742 -2.741486160 0.942434764 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 11-12 1.833887663 11-13 1.831587909 14-15 1.851233382 ( 0.977015461) ( 0.970451558) ( 0.969234581) ( 0.979630518) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 12-11-13 103.98227843 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 317 NUMBER OF SYMMETRY AOS: 291 NUMBER OF CONTRACTIONS: 207 ( 207A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.287E-03 0.318E-03 0.325E-03 0.375E-03 0.645E-03 0.977E-03 0.106E-02 0.132E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 882.115 MB (compressed) written to integral file ( 41.7%) Node minimum: 166.199 MB, node maximum: 278.921 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 57942612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15995008 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 264688358. AND WROTE 50285226. INTEGRALS IN 147 RECORDS. CPU TIME: 7.73 SEC, REAL TIME: 9.57 SEC SORT2 READ 201283677. AND WROTE 231738156. INTEGRALS IN 3600 RECORDS. CPU TIME: 1.70 SEC, REAL TIME: 2.98 SEC Node minimum: 57926466. Node maximum: 57942612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -272.31669514201974 31.707591980191008 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 O5 8.00 -2.162538326 -2.356006597 -2.556372368 12 H51 1.00 -0.415921161 -1.962442786 -2.953335797 13 H52 1.00 -2.946419399 -0.715571253 -2.334524191 14 O6 0.00 -1.929325336 -2.162116917 2.694734336 15 H61 0.00 -2.073694742 -2.741486160 0.942434764 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 11-12 1.833887663 11-13 1.831587909 14-15 1.851233382 ( 0.977015461) ( 0.970451558) ( 0.969234581) ( 0.979630518) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 12-11-13 103.98227843 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 317 NUMBER OF SYMMETRY AOS: 291 NUMBER OF CONTRACTIONS: 207 ( 207A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.287E-03 0.318E-03 0.325E-03 0.375E-03 0.645E-03 0.977E-03 0.106E-02 0.132E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 882.115 MB (compressed) written to integral file ( 41.7%) Node minimum: 178.520 MB, node maximum: 266.863 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 57942612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15995008 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 264688358. AND WROTE 50285226. INTEGRALS IN 147 RECORDS. CPU TIME: 7.79 SEC, REAL TIME: 9.43 SEC SORT2 READ 201283677. AND WROTE 231738156. INTEGRALS IN 3068 RECORDS. CPU TIME: 1.47 SEC, REAL TIME: 2.74 SEC Node minimum: 57926466. Node maximum: 57942612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.03 500 610 700 702 900 950 970 1005 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 16 103.23 1000 520 4100 1001 1002 1003 1004 700 2100 701 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS GEOM RHF GEOM 702 1005 5100 9000 9001 5000 GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 9435.53 14.30 0.57 778.28 794.45 309.24 14.76 12.93 0.52 718.61 814.37 REAL TIME * 13436.79 SEC DISK USED * 162.52 GB SF USED * 346.52 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -448.82644718 149.461050 -0.86038 -10.06678 -2.85046 0 start 2 0.000D+00 0.559D-01 -454.29886448 205.138831 -0.19369 1.29361 0.59239 1 diag 3 0.329D+00 0.433D-01 -456.31889680 181.036942 -0.22197 0.74267 0.51924 2 diag 4 0.316D-01 0.561D-02 -456.37259153 179.102992 -0.15892 0.47826 0.55545 3 diag 5 0.560D-02 0.830D-03 -456.37421401 178.777486 -0.17448 0.48333 0.54764 4 diag 6 0.126D-02 0.293D-03 -456.37441899 178.951820 -0.17222 0.47786 0.55619 5 diag 7 0.329D-03 0.101D-03 -456.37444804 178.927793 -0.17114 0.47926 0.55507 6 diag 8 0.115D-03 0.414D-04 -456.37445228 178.927127 -0.17115 0.47791 0.55600 7 orth 9 0.429D-04 0.855D-05 -456.37445267 178.925385 -0.17082 0.47751 0.55603 8 diag 10 0.136D-04 0.173D-05 -456.37445267 178.925638 -0.17077 0.47745 0.55600 9 diag 11 0.253D-05 0.386D-06 -456.37445269 178.925689 -0.17077 0.47745 0.55600 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.374452694201 Nuclear energy -272.31669514 One-electron energy -273.52060625 Two-electron energy 89.46284450 Projector correction 0.4190E-05 Virial quotient -3.00164531 !RHF STATE 1.1 Dipole moment -0.17077086 0.47745059 0.55599645 Dipole moment /Debye -0.43402780 1.21347886 1.41310947 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.547649 -20.526145 -1.343317 -1.321979 -0.709581 -0.683767 -0.596564 -0.561550 -0.517249 -0.489658 11.1 12.1 0.036085 0.067333 HOMO 10.1 -0.489658 = -13.3243eV LUMO 11.1 0.036085 = 0.9819eV LUMO-HOMO 0.525742 = 14.3062eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.03 500 610 700 702 900 950 970 1005 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 17 104.20 1000 520 4100 1001 1002 1003 1004 700 2100 701 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS GEOM RHF GEOM 702 1005 5100 9000 9001 5000 2101 GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 9449.63 14.10 14.30 0.57 778.28 794.45 309.24 14.76 12.93 0.52 718.61 REAL TIME * 13453.33 SEC DISK USED * 162.52 GB SF USED * 346.52 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(5) = -456.37445269 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 197 ( 197 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1576 Number of doubly external CSFs: 1242676 Total number of CSFs: 1244253 Length of J-op integral file: 0.00 MB Length of K-op integral file: 2.94 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 84.15 Mwords without degradation in triples Integral transformation finished. Total CPU: 24.02 sec, npass= 1 Memory used: 43.63 MW Reference energy: -456.37445688 MP2 singlet pair energy: -0.33274238 MP2 triplet pair energy: -0.19075075 MP2 correlation energy: -0.52349313 MP2 total energy: -456.89795001 SCS-MP2 correlation energy: -0.51798021 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.89243709 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.11870880 -0.53326620 -456.90772308 -0.00977307 -0.00013772 0.13D-02 0.16D-02 1 1 36.70 12.78 2 1.12479948 -0.53391066 -456.90836754 -0.00064446 -0.00853603 0.18D-04 0.17D-03 2 2 49.85 13.21 3 1.12681651 -0.53401434 -456.90847122 -0.00010368 -0.00147595 0.13D-04 0.72D-05 3 3 65.78 14.24 4 1.12744019 -0.53401186 -456.90846874 0.00000248 -0.00031097 0.69D-06 0.71D-06 4 4 79.62 14.27 5 1.12755936 -0.53400699 -456.90846387 0.00000488 -0.00003917 0.22D-06 0.47D-07 5 5 93.10 14.21 6 1.12760304 -0.53400273 -456.90845961 0.00000426 -0.00000922 0.17D-07 0.41D-08 6 6 106.26 14.15 7 1.12761165 -0.53400242 -456.90845931 0.00000031 -0.00000067 0.16D-08 0.67D-09 6 1 119.41 14.07 8 1.12761350 -0.53400235 -456.90845923 0.00000007 0.00000041 0.20D-09 0.83D-10 6 2 132.55 14.01 Norm of t1 vector: 0.04768991 S-energy: -0.00000017 T1 diagnostic: 0.00843046 D1 diagnostic: 0.01908643 Total CPU time for triples: 214.34 sec RESULTS ======= Reference energy -456.374456882425 CCSD singlet pair energy -0.362782073569 CCSD triplet pair energy -0.171220113592 CCSD correlation energy -0.534002352175 Triples (T) contribution -0.015845551024 Total correlation energy -0.549847903199 CCSD total energy -456.908459234599 CCSD[T] energy -456.924781345058 CCSD-T energy -456.924035910022 !CCSD(T) total energy -456.924304785623 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 24.21 1.99 26.20 26.25 CCSD iterations 108.37 3.03 111.40 112.25 Triples 214.34 1.39 215.73 216.17 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 3700149 Max. memory used in ccsd: 4756057 Max. memory used in cckext: 3431382 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 274.15 500 610 700 702 900 950 970 1005 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1380 S T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 17 104.20 1000 520 4100 1001 1002 1003 1004 700 2100 701 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS GEOM RHF GEOM 702 1005 5100 9000 9001 5000 2101 GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 9796.62 346.99 14.10 14.30 0.57 778.28 794.45 309.24 14.76 12.93 0.52 REAL TIME * 13808.32 SEC DISK USED * 162.58 GB SF USED * 375.94 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(5) = -456.92430479 AU SETTING CORRECT(5) = -0.03093479 AU SETTING FINAL_CORRECT(5) = -456.95523958 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 6.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.725 MB (compressed) written to integral file ( 40.7%) Node minimum: 9775.088 MB, node maximum: 10333.454 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 536.89 SEC, REAL TIME: 617.77 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 155832 RECORDS. CPU TIME: 67.48 SEC, REAL TIME: 686.07 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.40 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 10 102.93 1000 520 4100 1001 1002 1003 1004 1005 9001 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 10571.78 775.13 346.99 14.10 14.30 0.57 778.28 794.45 309.24 14.76 12.93 REAL TIME * 15306.75 SEC DISK USED * 162.70 GB SF USED * 375.94 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.40 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 11 109.58 1000 520 4100 1001 1002 1003 1004 1005 9001 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM 2100 RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 11282.20 710.42 775.13 346.99 14.10 14.30 0.57 778.28 794.45 309.24 14.76 REAL TIME * 16088.85 SEC DISK USED * 162.70 GB SF USED * 375.94 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(6) = -456.40538749 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.40 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 11 112.03 1000 520 4100 1001 1002 1003 1004 1005 9001 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM 2100 RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 11282.73 0.52 710.42 775.13 346.99 14.10 14.30 0.57 778.28 794.45 309.24 REAL TIME * 16089.64 SEC DISK USED * 162.70 GB SF USED * 375.94 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O1 H11 H12 O5 H51 H52 MOs in active region: 2.1 6.1 9.1 10.1 13.1 20.1 21.1 23.1 25.1 29.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.002000000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.53085006 Mulliken net orbital population of active AOs = 10.58987532 Mulliken net opbital population on environment AOs = 10.94097474 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 97 141 151 164 186 189 190 192 101-120 233 254 256 266 281 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 121-140 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 141-160 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 161-180 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 181-200 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 462 464 465 201-205 466 468 507 509 532 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 97 141 149 150 151 164 186 189 101-120 190 191 192 233 254 256 264 265 266 281 369 370 371 372 373 374 375 376 377 378 121-140 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 141-160 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 161-180 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 181-200 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 201-211 459 460 462 464 465 466 467 468 507 509 532 Number of functions is being trimmed from 552 to 211 Trimmed basis set is: Basis set: RE-BASIS Basis size: 211 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 0.073760 1.000000 5 s 33.870000 0.000000 5 s 5.095000 0.000000 5 s 1.159000 0.000000 5 s 0.325800 0.000000 5 s 0.102700 1.000000 5 p 0.102000 1.000000 6 s 33.870000 0.000000 6 s 5.095000 0.000000 6 s 1.159000 0.000000 6 s 0.325800 0.000000 6 s 0.102700 1.000000 7 s 15330.000000 -0.000115 7 s 2299.000000 -0.000895 7 s 522.400000 -0.004636 7 s 147.300000 -0.018724 7 s 47.550000 -0.058463 7 s 16.760000 -0.136463 7 s 6.207000 -0.175740 7 s 1.752000 0.160934 7 s 0.688200 0.603418 7 s 0.238400 0.378765 7 s 0.073760 1.000000 7 p 34.460000 0.015928 7 p 7.749000 0.099740 7 p 2.280000 0.310492 7 p 0.715600 0.491026 7 p 0.214000 0.336337 8 s 33.870000 0.000000 8 s 5.095000 0.000000 8 s 1.159000 0.000000 8 s 0.325800 0.000000 8 s 0.102700 1.000000 9 s 33.870000 0.006068 0.000000 9 s 5.095000 0.045308 0.000000 9 s 1.159000 0.202822 0.000000 9 s 0.325800 0.503903 0.000000 9 s 0.102700 0.383421 1.000000 9 p 0.102000 1.000000 10 s 0.073760 1.000000 11 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 11 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 11 s 522.400000 0.020243 -0.004636 0.000000 0.000000 11 s 147.300000 0.079181 -0.018724 0.000000 0.000000 11 s 47.550000 0.230687 -0.058463 0.000000 0.000000 11 s 16.760000 0.433118 -0.136463 0.000000 0.000000 11 s 6.207000 0.350260 -0.175740 0.000000 0.000000 11 s 1.752000 0.042728 0.160934 1.000000 0.000000 11 s 0.688200 -0.008154 0.603418 0.000000 0.000000 11 s 0.238400 0.002381 0.378765 0.000000 1.000000 11 s 0.073760 1.000000 11 p 34.460000 0.015928 0.000000 0.000000 11 p 7.749000 0.099740 0.000000 0.000000 11 p 2.280000 0.310492 0.000000 0.000000 11 p 0.715600 0.491026 1.000000 0.000000 11 p 0.214000 0.336337 0.000000 1.000000 11 p 0.059740 1.000000 11 d 2.314000 0.577350 11 d 0.645000 0.577350 11 d 0.214000 0.577350 11 f 1.428000 0.258199 11 f 0.500000 0.258199 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 33.870000 0.006068 0.000000 0.000000 13 s 5.095000 0.045308 0.000000 0.000000 13 s 1.159000 0.202822 0.000000 0.000000 13 s 0.325800 0.503903 1.000000 0.000000 13 s 0.102700 0.383421 0.000000 1.000000 13 s 0.025260 1.000000 13 p 1.407000 1.000000 13 p 0.388000 1.000000 13 p 0.102000 1.000000 13 d 1.057000 0.577350 13 d 0.247000 0.577350 14 s 15330.000000 -0.000115 0.000000 14 s 2299.000000 -0.000895 0.000000 14 s 522.400000 -0.004636 0.000000 14 s 147.300000 -0.018724 0.000000 14 s 47.550000 -0.058463 0.000000 14 s 16.760000 -0.136463 0.000000 14 s 6.207000 -0.175740 0.000000 14 s 1.752000 0.160934 0.000000 14 s 0.688200 0.603418 0.000000 14 s 0.238400 0.378765 1.000000 14 s 0.073760 1.000000 14 p 34.460000 0.015928 14 p 7.749000 0.099740 14 p 2.280000 0.310492 14 p 0.715600 0.491026 14 p 0.214000 0.336337 15 s 33.870000 0.006068 0.000000 15 s 5.095000 0.045308 0.000000 15 s 1.159000 0.202822 0.000000 15 s 0.325800 0.503903 0.000000 15 s 0.102700 0.383421 1.000000 16 s 33.870000 0.000000 16 s 5.095000 0.000000 16 s 1.159000 0.000000 16 s 0.325800 0.000000 16 s 0.102700 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 O5 8.00 -2.162538326 -2.356006597 -2.556372368 12 H51 1.00 -0.415921161 -1.962442786 -2.953335797 13 H52 1.00 -2.946419399 -0.715571253 -2.334524191 14 O6 0.00 -1.929325336 -2.162116917 2.694734336 15 H61 0.00 -2.073694742 -2.741486160 0.942434764 16 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 11-12 1.833887663 11-13 1.831587909 14-15 1.851233382 14-16 1.830678416 ( 0.977015461) ( 0.970451558) ( 0.969234581) ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 12-11-13 103.98227843 15-14-16 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 332 NUMBER OF SYMMETRY AOS: 306 NUMBER OF CONTRACTIONS: 211 ( 211A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.285E-03 0.298E-03 0.321E-03 0.372E-03 0.406E-03 0.908E-03 0.998E-03 0.130E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 955.253 MB (compressed) written to integral file ( 42.0%) Node minimum: 209.191 MB, node maximum: 266.076 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 62529744. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15995008 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 284416269. AND WROTE 54674786. INTEGRALS IN 158 RECORDS. CPU TIME: 8.42 SEC, REAL TIME: 10.31 SEC SORT2 READ 218554020. AND WROTE 250130161. INTEGRALS IN 3192 RECORDS. CPU TIME: 1.61 SEC, REAL TIME: 3.81 SEC Node minimum: 62524153. Node maximum: 62540928. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -272.31669514201974 31.707591980191008 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 O5 8.00 -2.162538326 -2.356006597 -2.556372368 12 H51 1.00 -0.415921161 -1.962442786 -2.953335797 13 H52 1.00 -2.946419399 -0.715571253 -2.334524191 14 O6 0.00 -1.929325336 -2.162116917 2.694734336 15 H61 0.00 -2.073694742 -2.741486160 0.942434764 16 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 11-12 1.833887663 11-13 1.831587909 14-15 1.851233382 14-16 1.830678416 ( 0.977015461) ( 0.970451558) ( 0.969234581) ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 12-11-13 103.98227843 15-14-16 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 332 NUMBER OF SYMMETRY AOS: 306 NUMBER OF CONTRACTIONS: 211 ( 211A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.285E-03 0.298E-03 0.321E-03 0.372E-03 0.406E-03 0.908E-03 0.998E-03 0.130E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 955.515 MB (compressed) written to integral file ( 42.0%) Node minimum: 214.172 MB, node maximum: 259.523 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 62529744. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15995008 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 284416269. AND WROTE 54674786. INTEGRALS IN 158 RECORDS. CPU TIME: 8.24 SEC, REAL TIME: 10.27 SEC SORT2 READ 218554020. AND WROTE 250130161. INTEGRALS IN 3268 RECORDS. CPU TIME: 1.85 SEC, REAL TIME: 5.32 SEC Node minimum: 62524153. Node maximum: 62540928. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.10 500 610 700 702 900 950 970 1006 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 17 122.49 1000 520 4100 1001 1002 1003 1004 1005 700 2100 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS GEOM RHF 701 702 1006 5100 9000 9001 5000 GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 11393.16 15.95 0.52 710.42 775.13 346.99 14.10 14.30 0.57 778.28 794.45 REAL TIME * 16221.51 SEC DISK USED * 162.70 GB SF USED * 375.94 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -447.48572422 145.133764 2.29276 -10.40820 -2.34873 0 start 2 0.000D+00 0.599D-01 -453.87980999 209.737955 -0.26004 1.24201 0.89182 1 diag 3 0.361D+00 0.469D-01 -456.31469307 181.274613 -0.36696 0.77680 0.66440 2 diag 4 0.329D-01 0.624D-02 -456.38297486 178.997375 -0.20718 0.47130 0.64545 3 diag 5 0.566D-02 0.939D-03 -456.38490970 178.603674 -0.21172 0.47983 0.61713 4 diag 6 0.117D-02 0.340D-03 -456.38515988 178.784805 -0.20787 0.47002 0.62178 5 diag 7 0.335D-03 0.124D-03 -456.38519944 178.775850 -0.20578 0.47191 0.61852 6 diag 8 0.127D-03 0.465D-04 -456.38520567 178.769993 -0.20599 0.47050 0.61843 7 orth 9 0.513D-04 0.959D-05 -456.38520618 178.767933 -0.20578 0.47007 0.61826 8 diag 10 0.167D-04 0.180D-05 -456.38520619 178.768162 -0.20575 0.47003 0.61823 9 diag 11 0.284D-05 0.390D-06 -456.38520618 178.768229 -0.20575 0.47003 0.61823 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.385206175536 Nuclear energy -272.31669514 One-electron energy -273.45262765 Two-electron energy 89.38411434 Projector correction 0.2271E-05 Virial quotient -3.00255142 !RHF STATE 1.1 Dipole moment -0.20575228 0.47002707 0.61822971 Dipole moment /Debye -0.52293589 1.19461141 1.57128026 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.557724 -20.530707 -1.349057 -1.324106 -0.715029 -0.685231 -0.601711 -0.563667 -0.522670 -0.492296 11.1 12.1 0.033678 0.058209 HOMO 10.1 -0.492296 = -13.3961eV LUMO 11.1 0.033678 = 0.9164eV LUMO-HOMO 0.525974 = 14.3125eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.10 500 610 700 702 900 950 970 1006 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 18 123.49 1000 520 4100 1001 1002 1003 1004 1005 700 2100 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS GEOM RHF 701 702 1006 5100 9000 9001 5000 2101 GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 11409.00 15.84 15.95 0.52 710.42 775.13 346.99 14.10 14.30 0.57 778.28 REAL TIME * 16238.92 SEC DISK USED * 162.70 GB SF USED * 375.94 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(6) = -456.38520618 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 201 ( 201 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1608 Number of doubly external CSFs: 1293636 Total number of CSFs: 1295245 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.06 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 89.28 Mwords without degradation in triples Integral transformation finished. Total CPU: 26.30 sec, npass= 1 Memory used: 46.14 MW Reference energy: -456.38520845 MP2 singlet pair energy: -0.33433579 MP2 triplet pair energy: -0.19173763 MP2 correlation energy: -0.52607342 MP2 total energy: -456.91128187 SCS-MP2 correlation energy: -0.52050636 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.90571481 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12004336 -0.53548176 -456.92069021 -0.00940834 0.00041463 0.13D-02 0.16D-02 1 1 40.10 13.89 2 1.12628795 -0.53612370 -456.92133215 -0.00064194 -0.00866753 0.18D-04 0.18D-03 2 2 54.01 14.09 3 1.12838169 -0.53623216 -456.92144061 -0.00010846 -0.00152321 0.13D-04 0.76D-05 3 3 67.87 14.21 4 1.12902425 -0.53623005 -456.92143850 0.00000210 -0.00032146 0.65D-06 0.72D-06 4 4 82.05 14.30 5 1.12914313 -0.53622516 -456.92143361 0.00000489 -0.00004026 0.21D-06 0.48D-07 5 5 96.01 14.31 6 1.12918549 -0.53622101 -456.92142946 0.00000415 -0.00000925 0.19D-07 0.42D-08 6 6 109.89 14.30 7 1.12919386 -0.53622075 -456.92142921 0.00000026 -0.00000071 0.21D-08 0.74D-09 6 1 123.79 14.35 8 1.12919579 -0.53622068 -456.92142914 0.00000007 0.00000045 0.30D-09 0.11D-09 6 2 137.73 14.35 Norm of t1 vector: 0.04791224 S-energy: -0.00000017 T1 diagnostic: 0.00846977 D1 diagnostic: 0.01887948 Total CPU time for triples: 224.88 sec RESULTS ======= Reference energy -456.385208451603 CCSD singlet pair energy -0.364527018761 CCSD triplet pair energy -0.171693490822 CCSD correlation energy -0.536220684315 Triples (T) contribution -0.016100203974 Total correlation energy -0.552320888289 CCSD total energy -456.921429135918 CCSD[T] energy -456.938018407106 CCSD-T energy -456.937250533861 !CCSD(T) total energy -456.937529339892 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 26.52 1.84 28.36 28.72 CCSD iterations 111.24 2.57 113.81 114.88 Triples 224.88 0.99 225.87 225.99 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 3849157 Max. memory used in ccsd: 4949033 Max. memory used in cckext: 3564415 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 290.23 500 610 700 702 900 950 970 1006 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1380 S T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 18 123.49 1000 520 4100 1001 1002 1003 1004 1005 700 2100 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS GEOM RHF 701 702 1006 5100 9000 9001 5000 2101 GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 11771.71 362.71 15.84 15.95 0.52 710.42 775.13 346.99 14.10 14.30 0.57 REAL TIME * 16608.86 SEC DISK USED * 162.74 GB SF USED * 396.43 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(6) = -456.93752934 AU SETTING CORRECT(6) = -0.02018131 AU SETTING FINAL_CORRECT(6) = -456.95771065 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 7.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40242.250 MB (compressed) written to integral file ( 40.7%) Node minimum: 8705.802 MB, node maximum: 10817.634 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 574.83 SEC, REAL TIME: 654.42 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 165064 RECORDS. CPU TIME: 66.77 SEC, REAL TIME: 637.09 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.42 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 11 122.18 1000 520 4100 1001 1002 1003 1004 1005 1006 9001 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E 700 GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 12594.02 822.29 362.71 15.84 15.95 0.52 710.42 775.13 346.99 14.10 14.30 REAL TIME * 18108.18 SEC DISK USED * 163.03 GB SF USED * 396.43 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.42 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 12 128.83 1000 520 4100 1001 1002 1003 1004 1005 1006 9001 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E 700 2100 GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 13286.81 692.78 822.29 362.71 15.84 15.95 0.52 710.42 775.13 346.99 14.10 REAL TIME * 18877.01 SEC DISK USED * 163.03 GB SF USED * 396.43 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(7) = -456.40538749 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.42 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 12 131.28 1000 520 4100 1001 1002 1003 1004 1005 1006 9001 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E 700 2100 GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 13287.40 0.59 692.78 822.29 362.71 15.84 15.95 0.52 710.42 775.13 346.99 REAL TIME * 18877.84 SEC DISK USED * 163.03 GB SF USED * 396.43 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O1 H11 H12 O5 H51 H52 MOs in active region: 2.1 6.1 9.1 10.1 13.1 20.1 21.1 23.1 25.1 29.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.001000000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.53085006 Mulliken net orbital population of active AOs = 10.58987532 Mulliken net opbital population on environment AOs = 10.94097474 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 96 97 99 100 139 141 150 151 101-120 164 186 189 190 192 233 243 254 255 256 264 265 266 281 283 369 370 371 372 373 121-140 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 141-160 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 161-180 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 181-200 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 201-219 454 455 456 457 458 459 460 462 464 465 466 468 472 477 507 509 518 519 532 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 96 97 98 99 100 139 141 149 101-120 150 151 164 186 189 190 191 192 233 241 242 243 254 255 256 264 265 266 281 282 121-140 283 284 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 141-160 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 161-180 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 181-200 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 201-220 447 448 449 450 451 452 453 454 455 456 457 458 459 460 462 464 465 466 467 468 221-232 472 473 474 475 476 477 507 509 517 518 519 532 Number of functions is being trimmed from 552 to 232 Trimmed basis set is: Basis set: RE-BASIS Basis size: 232 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000000 4 s 2299.000000 0.000000 4 s 522.400000 0.000000 4 s 147.300000 0.000000 4 s 47.550000 0.000000 4 s 16.760000 0.000000 4 s 6.207000 0.000000 4 s 1.752000 0.000000 4 s 0.688200 0.000000 4 s 0.238400 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 4 p 7.749000 0.099740 4 p 2.280000 0.310492 4 p 0.715600 0.491026 4 p 0.214000 0.336337 5 s 33.870000 0.006068 0.000000 5 s 5.095000 0.045308 0.000000 5 s 1.159000 0.202822 0.000000 5 s 0.325800 0.503903 0.000000 5 s 0.102700 0.383421 1.000000 5 p 0.102000 1.000000 6 s 33.870000 0.000000 6 s 5.095000 0.000000 6 s 1.159000 0.000000 6 s 0.325800 0.000000 6 s 0.102700 1.000000 7 s 15330.000000 -0.000115 7 s 2299.000000 -0.000895 7 s 522.400000 -0.004636 7 s 147.300000 -0.018724 7 s 47.550000 -0.058463 7 s 16.760000 -0.136463 7 s 6.207000 -0.175740 7 s 1.752000 0.160934 7 s 0.688200 0.603418 7 s 0.238400 0.378765 7 s 0.073760 1.000000 7 p 34.460000 0.015928 7 p 7.749000 0.099740 7 p 2.280000 0.310492 7 p 0.715600 0.491026 7 p 0.214000 0.336337 8 s 33.870000 0.000000 8 s 5.095000 0.000000 8 s 1.159000 0.000000 8 s 0.325800 0.000000 8 s 0.102700 1.000000 8 p 0.102000 1.000000 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 p 0.102000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 10 p 7.749000 0.099740 10 p 2.280000 0.310492 10 p 0.715600 0.491026 10 p 0.214000 0.336337 11 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 11 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 11 s 522.400000 0.020243 -0.004636 0.000000 0.000000 11 s 147.300000 0.079181 -0.018724 0.000000 0.000000 11 s 47.550000 0.230687 -0.058463 0.000000 0.000000 11 s 16.760000 0.433118 -0.136463 0.000000 0.000000 11 s 6.207000 0.350260 -0.175740 0.000000 0.000000 11 s 1.752000 0.042728 0.160934 1.000000 0.000000 11 s 0.688200 -0.008154 0.603418 0.000000 0.000000 11 s 0.238400 0.002381 0.378765 0.000000 1.000000 11 s 0.073760 1.000000 11 p 34.460000 0.015928 0.000000 0.000000 11 p 7.749000 0.099740 0.000000 0.000000 11 p 2.280000 0.310492 0.000000 0.000000 11 p 0.715600 0.491026 1.000000 0.000000 11 p 0.214000 0.336337 0.000000 1.000000 11 p 0.059740 1.000000 11 d 2.314000 0.577350 11 d 0.645000 0.577350 11 d 0.214000 0.577350 11 f 1.428000 0.258199 11 f 0.500000 0.258199 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 33.870000 0.006068 0.000000 0.000000 13 s 5.095000 0.045308 0.000000 0.000000 13 s 1.159000 0.202822 0.000000 0.000000 13 s 0.325800 0.503903 1.000000 0.000000 13 s 0.102700 0.383421 0.000000 1.000000 13 s 0.025260 1.000000 13 p 1.407000 1.000000 13 p 0.388000 1.000000 13 p 0.102000 1.000000 13 d 1.057000 0.577350 13 d 0.247000 0.577350 14 s 15330.000000 -0.000115 0.000000 14 s 2299.000000 -0.000895 0.000000 14 s 522.400000 -0.004636 0.000000 14 s 147.300000 -0.018724 0.000000 14 s 47.550000 -0.058463 0.000000 14 s 16.760000 -0.136463 0.000000 14 s 6.207000 -0.175740 0.000000 14 s 1.752000 0.160934 0.000000 14 s 0.688200 0.603418 0.000000 14 s 0.238400 0.378765 1.000000 14 s 0.073760 1.000000 14 p 34.460000 0.015928 0.000000 14 p 7.749000 0.099740 0.000000 14 p 2.280000 0.310492 0.000000 14 p 0.715600 0.491026 0.000000 14 p 0.214000 0.336337 1.000000 14 p 0.059740 1.000000 15 s 33.870000 0.006068 0.000000 15 s 5.095000 0.045308 0.000000 15 s 1.159000 0.202822 0.000000 15 s 0.325800 0.503903 0.000000 15 s 0.102700 0.383421 1.000000 15 p 0.102000 1.000000 16 s 33.870000 0.000000 16 s 5.095000 0.000000 16 s 1.159000 0.000000 16 s 0.325800 0.000000 16 s 0.102700 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 O5 8.00 -2.162538326 -2.356006597 -2.556372368 12 H51 1.00 -0.415921161 -1.962442786 -2.953335797 13 H52 1.00 -2.946419399 -0.715571253 -2.334524191 14 O6 0.00 -1.929325336 -2.162116917 2.694734336 15 H61 0.00 -2.073694742 -2.741486160 0.942434764 16 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 11-12 1.833887663 11-13 1.831587909 14-15 1.851233382 14-16 1.830678416 ( 0.977015461) ( 0.970451558) ( 0.969234581) ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 12-11-13 103.98227843 15-14-16 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 381 NUMBER OF SYMMETRY AOS: 355 NUMBER OF CONTRACTIONS: 232 ( 232A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.134E-03 0.246E-03 0.264E-03 0.317E-03 0.337E-03 0.505E-03 0.732E-03 0.779E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1417.413 MB (compressed) written to integral file ( 43.3%) Node minimum: 323.486 MB, node maximum: 374.342 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 91327612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 409521486. AND WROTE 81902617. INTEGRALS IN 237 RECORDS. CPU TIME: 13.68 SEC, REAL TIME: 16.48 SEC SORT2 READ 327189963. AND WROTE 365269906. INTEGRALS IN 5712 RECORDS. CPU TIME: 2.24 SEC, REAL TIME: 4.15 SEC Node minimum: 91307341. Node maximum: 91327612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -272.31669514201974 31.707591980191008 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 O5 8.00 -2.162538326 -2.356006597 -2.556372368 12 H51 1.00 -0.415921161 -1.962442786 -2.953335797 13 H52 1.00 -2.946419399 -0.715571253 -2.334524191 14 O6 0.00 -1.929325336 -2.162116917 2.694734336 15 H61 0.00 -2.073694742 -2.741486160 0.942434764 16 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 11-12 1.833887663 11-13 1.831587909 14-15 1.851233382 14-16 1.830678416 ( 0.977015461) ( 0.970451558) ( 0.969234581) ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 12-11-13 103.98227843 15-14-16 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 381 NUMBER OF SYMMETRY AOS: 355 NUMBER OF CONTRACTIONS: 232 ( 232A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.134E-03 0.246E-03 0.264E-03 0.317E-03 0.337E-03 0.505E-03 0.732E-03 0.779E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1417.675 MB (compressed) written to integral file ( 43.3%) Node minimum: 299.368 MB, node maximum: 389.546 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 91327612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 409521486. AND WROTE 81902617. INTEGRALS IN 237 RECORDS. CPU TIME: 12.48 SEC, REAL TIME: 15.45 SEC SORT2 READ 327189963. AND WROTE 365269906. INTEGRALS IN 5524 RECORDS. CPU TIME: 3.05 SEC, REAL TIME: 8.35 SEC Node minimum: 91307341. Node maximum: 91327612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.44 500 610 700 702 900 950 970 1007 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 18 142.08 1000 520 4100 1001 1002 1003 1004 1005 1006 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS GEOM 2100 701 702 1007 5100 9000 9001 5000 RHF GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 13415.21 23.41 0.59 692.78 822.29 362.71 15.84 15.95 0.52 710.42 775.13 REAL TIME * 19029.45 SEC DISK USED * 163.03 GB SF USED * 396.43 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -446.95707788 141.079175 1.26862 -7.85922 -9.56957 0 start 2 0.000D+00 0.628D-01 -453.95624115 209.760629 -0.03994 0.92854 1.22844 1 diag 3 0.320D+00 0.438D-01 -456.36987249 178.704192 -0.27805 0.41559 0.97486 2 diag 4 0.351D-01 0.409D-02 -456.39620375 178.242547 -0.17079 0.33294 0.70550 3 diag 5 0.463D-02 0.107D-02 -456.39800015 178.459335 -0.16853 0.36362 0.65186 4 diag 6 0.964D-03 0.327D-03 -456.39820723 178.592492 -0.17069 0.35517 0.64514 5 diag 7 0.292D-03 0.108D-03 -456.39824042 178.578602 -0.17014 0.35640 0.63646 6 diag 8 0.107D-03 0.283D-04 -456.39824350 178.570957 -0.17105 0.35555 0.63470 7 orth 9 0.370D-04 0.470D-05 -456.39824363 178.571036 -0.17110 0.35539 0.63447 8 diag 10 0.767D-05 0.939D-06 -456.39824363 178.571095 -0.17112 0.35538 0.63447 9 diag 11 0.147D-05 0.178D-06 -456.39824362 178.571126 -0.17111 0.35539 0.63447 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.398243621236 Nuclear energy -272.31669514 One-electron energy -273.36711245 Two-electron energy 89.28556288 Projector correction 0.1089E-05 Virial quotient -3.00387618 !RHF STATE 1.1 Dipole moment -0.17111265 0.35538502 0.63447369 Dipole moment /Debye -0.43489650 0.90323945 1.61256564 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.569287 -20.536571 -1.355855 -1.327449 -0.721375 -0.688246 -0.607579 -0.566863 -0.528890 -0.495878 11.1 12.1 0.029984 0.055504 HOMO 10.1 -0.495878 = -13.4935eV LUMO 11.1 0.029984 = 0.8159eV LUMO-HOMO 0.525862 = 14.3094eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.44 500 610 700 702 900 950 970 1007 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 19 143.27 1000 520 4100 1001 1002 1003 1004 1005 1006 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS GEOM 2100 701 702 1007 5100 9000 9001 5000 2101 RHF GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 13440.18 24.97 23.41 0.59 692.78 822.29 362.71 15.84 15.95 0.52 710.42 REAL TIME * 19057.33 SEC DISK USED * 163.03 GB SF USED * 396.43 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(7) = -456.39824362 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 222 ( 222 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1776 Number of doubly external CSFs: 1577976 Total number of CSFs: 1579753 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.71 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 119.78 Mwords without degradation in triples Integral transformation finished. Total CPU: 41.38 sec, npass= 1 Memory used: 60.88 MW Reference energy: -456.39824471 MP2 singlet pair energy: -0.33633829 MP2 triplet pair energy: -0.19319141 MP2 correlation energy: -0.52952970 MP2 total energy: -456.92777441 SCS-MP2 correlation energy: -0.52381394 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.92205865 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12152909 -0.53830519 -456.93654990 -0.00877549 0.00129811 0.14D-02 0.17D-02 1 1 60.49 19.21 2 1.12794601 -0.53890842 -456.93715313 -0.00060323 -0.00882796 0.18D-04 0.19D-03 2 2 79.99 19.63 3 1.13011222 -0.53902240 -456.93726711 -0.00011398 -0.00156597 0.13D-04 0.80D-05 3 3 99.40 19.73 4 1.13077497 -0.53901931 -456.93726402 0.00000309 -0.00033289 0.63D-06 0.75D-06 4 4 119.17 19.89 5 1.13089512 -0.53901454 -456.93725926 0.00000477 -0.00004184 0.20D-06 0.50D-07 5 5 138.76 19.93 6 1.13093709 -0.53901036 -456.93725507 0.00000419 -0.00000953 0.18D-07 0.43D-08 6 6 158.34 19.97 7 1.13094523 -0.53901012 -456.93725483 0.00000024 -0.00000074 0.21D-08 0.79D-09 6 1 178.04 20.02 8 1.13094717 -0.53901004 -456.93725475 0.00000008 0.00000035 0.30D-09 0.12D-09 6 2 198.27 20.12 Norm of t1 vector: 0.04866691 S-energy: -0.00000018 T1 diagnostic: 0.00860317 D1 diagnostic: 0.01874387 Total CPU time for triples: 328.40 sec RESULTS ======= Reference energy -456.398244710413 CCSD singlet pair energy -0.366547923372 CCSD triplet pair energy -0.172461942716 CCSD correlation energy -0.539010041172 Triples (T) contribution -0.016423787827 Total correlation energy -0.555433828999 CCSD total energy -456.937254751584 CCSD[T] energy -456.954191396994 CCSD-T energy -456.953387445998 !CCSD(T) total energy -456.953678539411 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 41.64 3.01 44.65 44.81 CCSD iterations 156.68 3.80 160.48 161.03 Triples 328.40 1.42 329.82 330.04 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 4700313 Max. memory used in ccsd: 6051857 Max. memory used in cckext: 4322181 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 385.35 500 610 700 702 900 950 970 1007 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1380 S T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 19 143.27 1000 520 4100 1001 1002 1003 1004 1005 1006 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS GEOM 2100 701 702 1007 5100 9000 9001 5000 2101 RHF GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 13966.96 526.77 24.97 23.41 0.59 692.78 822.29 362.71 15.84 15.95 0.52 REAL TIME * 19593.59 SEC DISK USED * 163.17 GB SF USED * 516.62 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(7) = -456.95367854 AU SETTING CORRECT(7) = -0.00714387 AU SETTING FINAL_CORRECT(7) = -456.96082240 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 8.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9737.601 MB, node maximum: 10326.901 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 562.22 SEC, REAL TIME: 644.25 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 148584 RECORDS. CPU TIME: 67.97 SEC, REAL TIME: 702.92 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.42 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 12 141.69 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 9001 700 CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 14778.04 811.07 526.77 24.97 23.41 0.59 692.78 822.29 362.71 15.84 15.95 REAL TIME * 21147.62 SEC DISK USED * 163.54 GB SF USED * 516.62 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.42 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 13 148.34 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 9001 700 2100 CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 15474.70 696.65 811.07 526.77 24.97 23.41 0.59 692.78 822.29 362.71 15.84 REAL TIME * 21915.69 SEC DISK USED * 163.54 GB SF USED * 516.62 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(8) = -456.40538749 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.42 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 13 150.79 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 9001 700 2100 CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 15475.36 0.64 696.65 811.07 526.77 24.97 23.41 0.59 692.78 822.29 362.71 REAL TIME * 21916.63 SEC DISK USED * 163.54 GB SF USED * 516.62 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O1 H11 H12 O5 H51 H52 MOs in active region: 2.1 6.1 9.1 10.1 13.1 20.1 21.1 23.1 25.1 29.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000800000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.53085006 Mulliken net orbital population of active AOs = 10.58987532 Mulliken net opbital population on environment AOs = 10.94097474 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 99 100 139 141 150 101-120 151 164 186 189 190 192 231 233 243 254 255 256 264 265 266 281 283 333 369 370 121-140 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 141-160 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 161-180 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 181-200 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 201-220 451 452 453 454 455 456 457 458 459 460 462 464 465 466 468 472 477 507 508 509 221-223 518 519 532 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 139 141 101-120 149 150 151 164 186 189 190 191 192 231 233 241 242 243 254 255 256 264 265 266 121-140 281 282 283 284 333 334 335 369 370 371 372 373 374 375 376 377 378 379 380 381 141-160 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 161-180 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 181-200 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 201-220 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 462 221-238 464 465 466 467 468 472 473 474 475 476 477 507 508 509 517 518 519 532 Number of functions is being trimmed from 552 to 238 Trimmed basis set is: Basis set: RE-BASIS Basis size: 238 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 4 p 7.749000 0.099740 4 p 2.280000 0.310492 4 p 0.715600 0.491026 4 p 0.214000 0.336337 5 s 33.870000 0.006068 0.000000 5 s 5.095000 0.045308 0.000000 5 s 1.159000 0.202822 0.000000 5 s 0.325800 0.503903 0.000000 5 s 0.102700 0.383421 1.000000 5 p 0.102000 1.000000 6 s 33.870000 0.000000 6 s 5.095000 0.000000 6 s 1.159000 0.000000 6 s 0.325800 0.000000 6 s 0.102700 1.000000 7 s 15330.000000 -0.000115 7 s 2299.000000 -0.000895 7 s 522.400000 -0.004636 7 s 147.300000 -0.018724 7 s 47.550000 -0.058463 7 s 16.760000 -0.136463 7 s 6.207000 -0.175740 7 s 1.752000 0.160934 7 s 0.688200 0.603418 7 s 0.238400 0.378765 7 s 0.073760 1.000000 7 p 34.460000 0.015928 7 p 7.749000 0.099740 7 p 2.280000 0.310492 7 p 0.715600 0.491026 7 p 0.214000 0.336337 8 s 33.870000 0.006068 0.000000 8 s 5.095000 0.045308 0.000000 8 s 1.159000 0.202822 0.000000 8 s 0.325800 0.503903 0.000000 8 s 0.102700 0.383421 1.000000 8 p 0.102000 1.000000 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 p 0.102000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 10 p 7.749000 0.099740 10 p 2.280000 0.310492 10 p 0.715600 0.491026 10 p 0.214000 0.336337 11 p 0.102000 1.000000 12 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 12 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 12 s 522.400000 0.020243 -0.004636 0.000000 0.000000 12 s 147.300000 0.079181 -0.018724 0.000000 0.000000 12 s 47.550000 0.230687 -0.058463 0.000000 0.000000 12 s 16.760000 0.433118 -0.136463 0.000000 0.000000 12 s 6.207000 0.350260 -0.175740 0.000000 0.000000 12 s 1.752000 0.042728 0.160934 1.000000 0.000000 12 s 0.688200 -0.008154 0.603418 0.000000 0.000000 12 s 0.238400 0.002381 0.378765 0.000000 1.000000 12 s 0.073760 1.000000 12 p 34.460000 0.015928 0.000000 0.000000 12 p 7.749000 0.099740 0.000000 0.000000 12 p 2.280000 0.310492 0.000000 0.000000 12 p 0.715600 0.491026 1.000000 0.000000 12 p 0.214000 0.336337 0.000000 1.000000 12 p 0.059740 1.000000 12 d 2.314000 0.577350 12 d 0.645000 0.577350 12 d 0.214000 0.577350 12 f 1.428000 0.258199 12 f 0.500000 0.258199 13 s 33.870000 0.006068 0.000000 0.000000 13 s 5.095000 0.045308 0.000000 0.000000 13 s 1.159000 0.202822 0.000000 0.000000 13 s 0.325800 0.503903 1.000000 0.000000 13 s 0.102700 0.383421 0.000000 1.000000 13 s 0.025260 1.000000 13 p 1.407000 1.000000 13 p 0.388000 1.000000 13 p 0.102000 1.000000 13 d 1.057000 0.577350 13 d 0.247000 0.577350 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 15330.000000 -0.000115 0.000000 15 s 2299.000000 -0.000895 0.000000 15 s 522.400000 -0.004636 0.000000 15 s 147.300000 -0.018724 0.000000 15 s 47.550000 -0.058463 0.000000 15 s 16.760000 -0.136463 0.000000 15 s 6.207000 -0.175740 0.000000 15 s 1.752000 0.160934 0.000000 15 s 0.688200 0.603418 0.000000 15 s 0.238400 0.378765 1.000000 15 s 0.073760 1.000000 15 p 34.460000 0.015928 0.000000 15 p 7.749000 0.099740 0.000000 15 p 2.280000 0.310492 0.000000 15 p 0.715600 0.491026 0.000000 15 p 0.214000 0.336337 1.000000 15 p 0.059740 1.000000 16 s 33.870000 0.006068 0.000000 0.000000 16 s 5.095000 0.045308 0.000000 0.000000 16 s 1.159000 0.202822 0.000000 0.000000 16 s 0.325800 0.503903 1.000000 0.000000 16 s 0.102700 0.383421 0.000000 1.000000 16 p 0.102000 1.000000 17 s 33.870000 0.000000 17 s 5.095000 0.000000 17 s 1.159000 0.000000 17 s 0.325800 0.000000 17 s 0.102700 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 O5 8.00 -2.162538326 -2.356006597 -2.556372368 13 H51 1.00 -0.415921161 -1.962442786 -2.953335797 14 H52 1.00 -2.946419399 -0.715571253 -2.334524191 15 O6 0.00 -1.929325336 -2.162116917 2.694734336 16 H61 0.00 -2.073694742 -2.741486160 0.942434764 17 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 12-13 1.833887663 12-14 1.831587909 15-16 1.851233382 ( 0.977015461) ( 0.983040276) ( 0.970451558) ( 0.969234581) ( 0.979630518) 15-17 1.830678416 ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 13-12-14 103.98227843 16-15-17 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 384 NUMBER OF SYMMETRY AOS: 358 NUMBER OF CONTRACTIONS: 238 ( 238A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.131E-03 0.225E-03 0.258E-03 0.311E-03 0.328E-03 0.474E-03 0.650E-03 0.763E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1574.175 MB (compressed) written to integral file ( 43.6%) Node minimum: 370.934 MB, node maximum: 422.838 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 101118420. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 7 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 451539807. AND WROTE 91101743. INTEGRALS IN 265 RECORDS. CPU TIME: 14.62 SEC, REAL TIME: 17.50 SEC SORT2 READ 364443120. AND WROTE 404459461. INTEGRALS IN 5688 RECORDS. CPU TIME: 3.33 SEC, REAL TIME: 8.68 SEC Node minimum: 101104200. Node maximum: 101125531. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -272.31669514201974 31.707591980191008 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 702 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 O5 8.00 -2.162538326 -2.356006597 -2.556372368 13 H51 1.00 -0.415921161 -1.962442786 -2.953335797 14 H52 1.00 -2.946419399 -0.715571253 -2.334524191 15 O6 0.00 -1.929325336 -2.162116917 2.694734336 16 H61 0.00 -2.073694742 -2.741486160 0.942434764 17 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 12-13 1.833887663 12-14 1.831587909 15-16 1.851233382 ( 0.977015461) ( 0.983040276) ( 0.970451558) ( 0.969234581) ( 0.979630518) 15-17 1.830678416 ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 13-12-14 103.98227843 16-15-17 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 384 NUMBER OF SYMMETRY AOS: 358 NUMBER OF CONTRACTIONS: 238 ( 238A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.131E-03 0.225E-03 0.258E-03 0.311E-03 0.328E-03 0.474E-03 0.650E-03 0.763E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1574.437 MB (compressed) written to integral file ( 43.6%) Node minimum: 359.662 MB, node maximum: 424.411 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 101118420. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 7 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 451539807. AND WROTE 91101743. INTEGRALS IN 265 RECORDS. CPU TIME: 15.24 SEC, REAL TIME: 18.41 SEC SORT2 READ 364443120. AND WROTE 404459461. INTEGRALS IN 6476 RECORDS. CPU TIME: 3.17 SEC, REAL TIME: 8.39 SEC Node minimum: 101104200. Node maximum: 101125531. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.55 500 610 700 702 900 950 970 1008 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 19 161.70 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 700 2100 701 702 1008 5100 9000 9001 5000 GEOM RHF GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 15613.61 27.87 0.64 696.65 811.07 526.77 24.97 23.41 0.59 692.78 822.29 REAL TIME * 22083.67 SEC DISK USED * 163.54 GB SF USED * 516.62 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -445.17163562 135.138660 2.32113 -9.30785 -7.55186 0 start 2 0.000D+00 0.670D-01 -453.37482414 215.052093 -0.06375 0.94576 1.20828 1 diag 3 0.327D+00 0.482D-01 -456.36447016 179.423904 -0.30187 0.50380 0.86888 2 diag 4 0.336D-01 0.445D-02 -456.39931911 178.059068 -0.16486 0.30549 0.69657 3 diag 5 0.377D-02 0.119D-02 -456.40141790 178.402529 -0.15938 0.33137 0.65237 4 diag 6 0.925D-03 0.353D-03 -456.40165573 178.516830 -0.16111 0.31865 0.64987 5 diag 7 0.285D-03 0.120D-03 -456.40169467 178.516017 -0.15945 0.31901 0.64343 6 diag 8 0.105D-03 0.324D-04 -456.40169863 178.505837 -0.16012 0.31783 0.64204 7 orth 9 0.372D-04 0.566D-05 -456.40169884 178.505381 -0.16013 0.31753 0.64192 8 diag 10 0.854D-05 0.121D-05 -456.40169883 178.505516 -0.16013 0.31749 0.64193 9 diag 11 0.171D-05 0.263D-06 -456.40169884 178.505564 -0.16013 0.31749 0.64193 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.401698844697 Nuclear energy -272.31669514 One-electron energy -273.33778614 Two-electron energy 89.25278211 Projector correction 0.3348E-06 Virial quotient -3.00413749 !RHF STATE 1.1 Dipole moment -0.16013085 0.31749147 0.64193451 Dipole moment /Debye -0.40698536 0.80692997 1.63152790 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.573220 -20.538343 -1.358242 -1.328322 -0.723652 -0.688835 -0.609645 -0.567771 -0.531112 -0.496968 11.1 12.1 0.029001 0.054920 HOMO 10.1 -0.496968 = -13.5232eV LUMO 11.1 0.029001 = 0.7892eV LUMO-HOMO 0.525969 = 14.3123eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.55 500 610 700 702 900 950 970 1008 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 20 162.94 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 700 2100 701 702 1008 5100 9000 9001 5000 2101 GEOM RHF GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 15639.53 25.92 27.87 0.64 696.65 811.07 526.77 24.97 23.41 0.59 692.78 REAL TIME * 22111.64 SEC DISK USED * 163.54 GB SF USED * 516.62 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(8) = -456.40169884 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 228 ( 228 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1824 Number of doubly external CSFs: 1664400 Total number of CSFs: 1666225 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.91 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 129.60 Mwords without degradation in triples Integral transformation finished. Total CPU: 47.17 sec, npass= 1 Memory used: 65.59 MW Reference energy: -456.40169918 MP2 singlet pair energy: -0.33713136 MP2 triplet pair energy: -0.19375632 MP2 correlation energy: -0.53088768 MP2 total energy: -456.93258686 SCS-MP2 correlation energy: -0.52511712 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.92681630 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12219584 -0.53944077 -456.94113995 -0.00855309 0.00162698 0.14D-02 0.17D-02 1 1 70.43 23.40 2 1.12869307 -0.54003346 -456.94173264 -0.00059269 -0.00889861 0.18D-04 0.19D-03 2 2 91.81 22.73 3 1.13089538 -0.54014968 -456.94184886 -0.00011622 -0.00158722 0.13D-04 0.82D-05 3 3 113.32 22.50 4 1.13156649 -0.54014620 -456.94184538 0.00000348 -0.00033804 0.61D-06 0.76D-06 4 4 134.80 22.39 5 1.13168672 -0.54014150 -456.94184068 0.00000470 -0.00004259 0.19D-06 0.51D-07 5 5 156.47 22.39 6 1.13172793 -0.54013733 -456.94183651 0.00000417 -0.00000958 0.18D-07 0.42D-08 6 6 178.75 22.48 7 1.13173582 -0.54013711 -456.94183629 0.00000022 -0.00000075 0.21D-08 0.78D-09 6 1 201.31 22.62 8 1.13173773 -0.54013703 -456.94183621 0.00000008 0.00000033 0.31D-09 0.12D-09 6 2 222.96 22.59 Norm of t1 vector: 0.04887551 S-energy: -0.00000023 T1 diagnostic: 0.00864005 D1 diagnostic: 0.01873730 Total CPU time for triples: 347.34 sec RESULTS ======= Reference energy -456.401699177985 CCSD singlet pair energy -0.367385548155 CCSD triplet pair energy -0.172751254314 CCSD correlation energy -0.540137029070 Triples (T) contribution -0.016562687058 Total correlation energy -0.556699716128 CCSD total energy -456.941836207055 CCSD[T] energy -456.958920994784 CCSD-T energy -456.958101577835 !CCSD(T) total energy -456.958398894113 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 47.44 2.85 50.29 50.67 CCSD iterations 175.57 4.28 179.85 180.86 Triples 347.34 1.74 349.08 349.30 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 4953081 Max. memory used in ccsd: 6379481 Max. memory used in cckext: 4546859 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 415.97 500 610 700 702 900 950 970 1008 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1380 S T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 20 162.94 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 700 2100 701 702 1008 5100 9000 9001 5000 2101 GEOM RHF GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 16209.95 570.41 25.92 27.87 0.64 696.65 811.07 526.77 24.97 23.41 0.59 REAL TIME * 22692.82 SEC DISK USED * 163.60 GB SF USED * 554.75 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(8) = -456.95839889 AU SETTING CORRECT(8) = -0.00368864 AU SETTING FINAL_CORRECT(8) = -456.96208754 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 9.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9929.490 MB, node maximum: 10236.723 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 557.62 SEC, REAL TIME: 634.91 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 156200 RECORDS. CPU TIME: 125.61 SEC, REAL TIME: 648.22 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.43 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 13 161.28 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 9001 700 BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 17065.89 855.92 570.41 25.92 27.87 0.64 696.65 811.07 526.77 24.97 23.41 REAL TIME * 24174.92 SEC DISK USED * 163.75 GB SF USED * 554.75 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.43 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 14 167.94 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 9001 700 2100 BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 17774.43 708.55 855.92 570.41 25.92 27.87 0.64 696.65 811.07 526.77 24.97 REAL TIME * 24963.80 SEC DISK USED * 163.75 GB SF USED * 554.75 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(9) = -456.40538749 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.43 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 S T V H0 H01 AOSYM SMH MOLCAS OPER 2 14 170.38 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 9001 700 2100 BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 17775.07 0.63 708.55 855.92 570.41 25.92 27.87 0.64 696.65 811.07 526.77 REAL TIME * 24964.79 SEC DISK USED * 163.75 GB SF USED * 554.75 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O1 H11 H12 O5 H51 H52 MOs in active region: 2.1 6.1 9.1 10.1 13.1 20.1 21.1 23.1 25.1 29.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000600000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.53085006 Mulliken net orbital population of active AOs = 10.58987532 Mulliken net opbital population on environment AOs = 10.94097474 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 99 100 139 141 149 101-120 150 151 164 174 186 188 189 190 192 198 201 231 233 243 254 255 256 257 264 265 121-140 266 278 281 283 289 325 333 346 369 370 371 372 373 374 375 376 377 378 379 380 141-160 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 161-180 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 181-200 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 201-220 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 221-236 462 464 465 466 467 468 472 475 477 507 508 509 518 519 531 532 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 139 141 101-120 149 150 151 164 172 173 174 186 188 189 190 191 192 196 197 198 199 200 201 231 121-140 233 241 242 243 254 255 256 257 264 265 266 278 281 282 283 284 288 289 290 325 141-160 333 334 335 346 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 161-180 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 181-200 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 201-220 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 221-240 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 462 464 465 466 241-256 467 468 472 473 474 475 476 477 507 508 509 517 518 519 531 532 Number of functions is being trimmed from 552 to 256 Trimmed basis set is: Basis set: RE-BASIS Basis size: 256 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 4 p 7.749000 0.099740 4 p 2.280000 0.310492 4 p 0.715600 0.491026 4 p 0.214000 0.336337 5 s 33.870000 0.006068 0.000000 5 s 5.095000 0.045308 0.000000 5 s 1.159000 0.202822 0.000000 5 s 0.325800 0.503903 0.000000 5 s 0.102700 0.383421 1.000000 5 p 0.102000 1.000000 6 s 33.870000 0.000000 6 s 5.095000 0.000000 6 s 1.159000 0.000000 6 s 0.325800 0.000000 6 s 0.102700 1.000000 6 p 0.102000 1.000000 7 s 15330.000000 -0.000115 0.000000 7 s 2299.000000 -0.000895 0.000000 7 s 522.400000 -0.004636 0.000000 7 s 147.300000 -0.018724 0.000000 7 s 47.550000 -0.058463 0.000000 7 s 16.760000 -0.136463 0.000000 7 s 6.207000 -0.175740 0.000000 7 s 1.752000 0.160934 0.000000 7 s 0.688200 0.603418 0.000000 7 s 0.238400 0.378765 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 7 p 7.749000 0.099740 0.000000 7 p 2.280000 0.310492 0.000000 7 p 0.715600 0.491026 0.000000 7 p 0.214000 0.336337 1.000000 7 p 0.059740 1.000000 8 s 33.870000 0.006068 0.000000 8 s 5.095000 0.045308 0.000000 8 s 1.159000 0.202822 0.000000 8 s 0.325800 0.503903 0.000000 8 s 0.102700 0.383421 1.000000 8 p 0.102000 1.000000 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 0.102000 1.000000 10 s 15330.000000 -0.000115 10 s 2299.000000 -0.000895 10 s 522.400000 -0.004636 10 s 147.300000 -0.018724 10 s 47.550000 -0.058463 10 s 16.760000 -0.136463 10 s 6.207000 -0.175740 10 s 1.752000 0.160934 10 s 0.688200 0.603418 10 s 0.238400 0.378765 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 10 p 7.749000 0.099740 0.000000 10 p 2.280000 0.310492 0.000000 10 p 0.715600 0.491026 0.000000 10 p 0.214000 0.336337 1.000000 11 s 33.870000 0.000000 11 s 5.095000 0.000000 11 s 1.159000 0.000000 11 s 0.325800 0.000000 11 s 0.102700 1.000000 11 p 0.102000 1.000000 12 s 33.870000 0.006068 12 s 5.095000 0.045308 12 s 1.159000 0.202822 12 s 0.325800 0.503903 12 s 0.102700 0.383421 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 -0.000115 0.000000 16 s 2299.000000 -0.000895 0.000000 16 s 522.400000 -0.004636 0.000000 16 s 147.300000 -0.018724 0.000000 16 s 47.550000 -0.058463 0.000000 16 s 16.760000 -0.136463 0.000000 16 s 6.207000 -0.175740 0.000000 16 s 1.752000 0.160934 0.000000 16 s 0.688200 0.603418 0.000000 16 s 0.238400 0.378765 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 16 p 7.749000 0.099740 0.000000 16 p 2.280000 0.310492 0.000000 16 p 0.715600 0.491026 0.000000 16 p 0.214000 0.336337 1.000000 16 p 0.059740 1.000000 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 p 0.102000 1.000000 18 s 33.870000 0.000000 0.000000 18 s 5.095000 0.000000 0.000000 18 s 1.159000 0.000000 0.000000 18 s 0.325800 1.000000 0.000000 18 s 0.102700 0.000000 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 411 NUMBER OF SYMMETRY AOS: 385 NUMBER OF CONTRACTIONS: 256 ( 256A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.935E-04 0.177E-03 0.225E-03 0.276E-03 0.300E-03 0.332E-03 0.426E-03 0.588E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 2128.871 MB (compressed) written to integral file ( 44.4%) Node minimum: 498.074 MB, node maximum: 575.930 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 135284800. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 9 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 599011212. AND WROTE 123614642. INTEGRALS IN 357 RECORDS. CPU TIME: 19.85 SEC, REAL TIME: 23.90 SEC SORT2 READ 494871041. AND WROTE 541089856. INTEGRALS IN 7820 RECORDS. CPU TIME: 4.35 SEC, REAL TIME: 10.52 SEC Node minimum: 135260128. Node maximum: 135284800. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -272.31669514201974 31.707591980191008 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 411 NUMBER OF SYMMETRY AOS: 385 NUMBER OF CONTRACTIONS: 256 ( 256A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.935E-04 0.177E-03 0.225E-03 0.276E-03 0.300E-03 0.332E-03 0.426E-03 0.588E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 2128.871 MB (compressed) written to integral file ( 44.4%) Node minimum: 486.277 MB, node maximum: 598.999 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 135284800. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 9 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 599011212. AND WROTE 123614642. INTEGRALS IN 357 RECORDS. CPU TIME: 21.14 SEC, REAL TIME: 25.05 SEC SORT2 READ 494871041. AND WROTE 541089856. INTEGRALS IN 7420 RECORDS. CPU TIME: 4.77 SEC, REAL TIME: 11.50 SEC Node minimum: 135260128. Node maximum: 135284800. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.84 500 610 700 900 950 970 1009 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 18 181.54 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 700 2100 1009 5100 9000 9001 5000 BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 17934.29 38.71 0.63 708.55 855.92 570.41 25.92 27.87 0.64 696.65 811.07 REAL TIME * 25158.51 SEC DISK USED * 163.75 GB SF USED * 554.75 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -440.32089195 124.265629 4.24482 -20.91790 -4.39863 0 start 2 0.000D+00 0.699D-01 -452.13665316 222.653044 0.01628 1.12506 1.12202 1 diag 3 0.206D+00 0.552D-01 -456.30003772 183.163330 -0.22533 0.79712 0.72472 2 diag 4 0.366D-01 0.641D-02 -456.39901043 177.696517 -0.15763 0.31054 0.67113 3 diag 5 0.492D-02 0.185D-02 -456.40342422 178.287005 -0.14580 0.32054 0.63339 4 diag 6 0.127D-02 0.515D-03 -456.40388287 178.441115 -0.15116 0.29324 0.63731 5 diag 7 0.351D-03 0.140D-03 -456.40393760 178.460285 -0.15004 0.28884 0.63193 6 diag 8 0.117D-03 0.338D-04 -456.40394208 178.447543 -0.15091 0.28655 0.63056 7 orth 9 0.345D-04 0.567D-05 -456.40394228 178.446720 -0.15093 0.28607 0.63044 8 diag 10 0.753D-05 0.111D-05 -456.40394227 178.446897 -0.15094 0.28607 0.63045 9 diag 11 0.158D-05 0.169D-06 -456.40394228 178.446938 -0.15094 0.28607 0.63046 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.403942284272 Nuclear energy -272.31669514 One-electron energy -273.31071610 Two-electron energy 89.22346899 Projector correction -0.3586E-07 Virial quotient -3.00433756 !RHF STATE 1.1 Dipole moment -0.15093896 0.28607370 0.63045796 Dipole moment /Debye -0.38362344 0.72707919 1.60235933 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.573510 -20.543040 -1.358399 -1.330918 -0.723808 -0.690868 -0.609783 -0.570269 -0.531238 -0.500055 11.1 12.1 0.027262 0.045186 HOMO 10.1 -0.500055 = -13.6072eV LUMO 11.1 0.027262 = 0.7418eV LUMO-HOMO 0.527317 = 14.3490eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.84 500 610 700 900 950 970 1009 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 19 182.96 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 700 2100 1009 5100 9000 9001 5000 2101 BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 17972.41 38.12 38.71 0.63 708.55 855.92 570.41 25.92 27.87 0.64 696.65 REAL TIME * 25198.82 SEC DISK USED * 163.75 GB SF USED * 554.75 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(9) = -456.40394228 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 246 ( 246 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1968 Number of doubly external CSFs: 1937496 Total number of CSFs: 1939465 Length of J-op integral file: 0.00 MB Length of K-op integral file: 4.52 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 162.26 Mwords without degradation in triples Integral transformation finished. Total CPU: 57.86 sec, npass= 1 Memory used: 81.20 MW Reference energy: -456.40394225 MP2 singlet pair energy: -0.33823246 MP2 triplet pair energy: -0.19443164 MP2 correlation energy: -0.53266410 MP2 total energy: -456.93660635 SCS-MP2 correlation energy: -0.52685864 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93080089 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12304218 -0.54105220 -456.94499444 -0.00838809 0.00193903 0.14D-02 0.18D-02 1 1 87.31 29.51 2 1.12966003 -0.54164131 -456.94558356 -0.00058912 -0.00900146 0.17D-04 0.20D-03 2 2 116.60 29.74 3 1.13192204 -0.54176124 -456.94570348 -0.00011992 -0.00161998 0.13D-04 0.86D-05 3 3 147.07 30.21 4 1.13260938 -0.54175697 -456.94569922 0.00000427 -0.00034675 0.56D-06 0.80D-06 4 4 175.57 29.96 5 1.13273193 -0.54175229 -456.94569454 0.00000468 -0.00004446 0.18D-06 0.52D-07 5 5 204.31 29.87 6 1.13277216 -0.54174813 -456.94569037 0.00000417 -0.00000971 0.16D-07 0.40D-08 6 6 232.99 29.79 7 1.13277955 -0.54174792 -456.94569017 0.00000020 -0.00000075 0.20D-08 0.75D-09 6 1 263.11 29.94 8 1.13278140 -0.54174784 -456.94569009 0.00000009 0.00000021 0.33D-09 0.11D-09 6 2 291.41 29.82 Norm of t1 vector: 0.04931460 S-energy: -0.00000021 T1 diagnostic: 0.00871767 D1 diagnostic: 0.01884030 Total CPU time for triples: 460.93 sec RESULTS ======= Reference energy -456.403942248499 CCSD singlet pair energy -0.368612615067 CCSD triplet pair energy -0.173135017429 CCSD correlation energy -0.541747839241 Triples (T) contribution -0.016739225389 Total correlation energy -0.558487064631 CCSD total energy -456.945690087741 CCSD[T] energy -456.962964206116 CCSD-T energy -456.962123899111 !CCSD(T) total energy -456.962429313130 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 58.28 3.19 61.47 62.13 CCSD iterations 233.17 4.98 238.15 238.71 Triples 460.93 2.23 463.16 463.75 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 5751129 Max. memory used in ccsd: 7414193 Max. memory used in cckext: 5255053 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 517.64 500 610 700 900 950 970 1009 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 19 182.96 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 700 2100 1009 5100 9000 9001 5000 2101 BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 18724.87 752.45 38.12 38.71 0.63 708.55 855.92 570.41 25.92 27.87 0.64 REAL TIME * 25963.87 SEC DISK USED * 163.91 GB SF USED * 680.15 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(9) = -456.96242931 AU SETTING CORRECT(9) = -0.00144520 AU SETTING FINAL_CORRECT(9) = -456.96387452 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 10.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9773.777 MB, node maximum: 10223.616 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 552.34 SEC, REAL TIME: 632.35 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 153148 RECORDS. CPU TIME: 67.62 SEC, REAL TIME: 629.90 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 14 181.05 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 9001 700 BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 19513.07 788.19 752.45 38.12 38.71 0.63 708.55 855.92 570.41 25.92 27.87 REAL TIME * 27419.76 SEC DISK USED * 164.27 GB SF USED * 680.15 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 15 187.70 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 9001 700 2100 BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 20228.86 715.79 788.19 752.45 38.12 38.71 0.63 708.55 855.92 570.41 25.92 REAL TIME * 28206.82 SEC DISK USED * 164.27 GB SF USED * 680.15 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(10) = -456.40538749 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 15 190.15 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 9001 700 2100 BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 20229.47 0.61 715.79 788.19 752.45 38.12 38.71 0.63 708.55 855.92 570.41 REAL TIME * 28207.79 SEC DISK USED * 164.27 GB SF USED * 680.15 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O1 H11 H12 O5 H51 H52 MOs in active region: 2.1 6.1 9.1 10.1 13.1 20.1 21.1 23.1 25.1 29.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000400000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.53085006 Mulliken net orbital population of active AOs = 10.58987532 Mulliken net opbital population on environment AOs = 10.94097474 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 105 139 101-120 141 149 150 151 163 164 174 186 188 189 190 192 196 198 201 231 233 243 254 255 121-140 256 257 264 265 266 278 281 283 284 289 325 333 346 348 369 370 371 372 373 374 141-160 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 161-180 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 181-200 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 201-220 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 221-240 455 456 457 458 459 460 462 464 465 466 467 468 472 473 475 477 507 508 509 517 241-244 518 519 531 532 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 104 105 101-120 106 139 141 149 150 151 163 164 172 173 174 186 188 189 190 191 192 196 197 198 121-140 199 200 201 231 233 241 242 243 254 255 256 257 264 265 266 278 281 282 283 284 141-160 288 289 290 325 333 334 335 346 348 369 370 371 372 373 374 375 376 377 378 379 161-180 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 181-200 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 201-220 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 221-240 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 241-260 460 462 464 465 466 467 468 472 473 474 475 476 477 507 508 509 517 518 519 531 261-261 532 Number of functions is being trimmed from 552 to 261 Trimmed basis set is: Basis set: RE-BASIS Basis size: 261 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 4 p 7.749000 0.099740 0.000000 4 p 2.280000 0.310492 0.000000 4 p 0.715600 0.491026 0.000000 4 p 0.214000 0.336337 1.000000 5 s 33.870000 0.006068 0.000000 5 s 5.095000 0.045308 0.000000 5 s 1.159000 0.202822 0.000000 5 s 0.325800 0.503903 0.000000 5 s 0.102700 0.383421 1.000000 5 p 0.102000 1.000000 6 s 33.870000 0.000000 0.000000 6 s 5.095000 0.000000 0.000000 6 s 1.159000 0.000000 0.000000 6 s 0.325800 1.000000 0.000000 6 s 0.102700 0.000000 1.000000 6 p 0.102000 1.000000 7 s 15330.000000 -0.000115 0.000000 7 s 2299.000000 -0.000895 0.000000 7 s 522.400000 -0.004636 0.000000 7 s 147.300000 -0.018724 0.000000 7 s 47.550000 -0.058463 0.000000 7 s 16.760000 -0.136463 0.000000 7 s 6.207000 -0.175740 0.000000 7 s 1.752000 0.160934 0.000000 7 s 0.688200 0.603418 0.000000 7 s 0.238400 0.378765 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 7 p 7.749000 0.099740 0.000000 7 p 2.280000 0.310492 0.000000 7 p 0.715600 0.491026 0.000000 7 p 0.214000 0.336337 1.000000 7 p 0.059740 1.000000 8 s 33.870000 0.006068 0.000000 8 s 5.095000 0.045308 0.000000 8 s 1.159000 0.202822 0.000000 8 s 0.325800 0.503903 0.000000 8 s 0.102700 0.383421 1.000000 8 p 0.102000 1.000000 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 0.102000 1.000000 10 s 15330.000000 -0.000115 10 s 2299.000000 -0.000895 10 s 522.400000 -0.004636 10 s 147.300000 -0.018724 10 s 47.550000 -0.058463 10 s 16.760000 -0.136463 10 s 6.207000 -0.175740 10 s 1.752000 0.160934 10 s 0.688200 0.603418 10 s 0.238400 0.378765 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 10 p 7.749000 0.099740 0.000000 10 p 2.280000 0.310492 0.000000 10 p 0.715600 0.491026 0.000000 10 p 0.214000 0.336337 1.000000 11 s 33.870000 0.000000 11 s 5.095000 0.000000 11 s 1.159000 0.000000 11 s 0.325800 0.000000 11 s 0.102700 1.000000 11 p 0.102000 1.000000 12 s 33.870000 0.006068 0.000000 12 s 5.095000 0.045308 0.000000 12 s 1.159000 0.202822 0.000000 12 s 0.325800 0.503903 0.000000 12 s 0.102700 0.383421 1.000000 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 -0.000115 0.000000 16 s 2299.000000 -0.000895 0.000000 16 s 522.400000 -0.004636 0.000000 16 s 147.300000 -0.018724 0.000000 16 s 47.550000 -0.058463 0.000000 16 s 16.760000 -0.136463 0.000000 16 s 6.207000 -0.175740 0.000000 16 s 1.752000 0.160934 0.000000 16 s 0.688200 0.603418 0.000000 16 s 0.238400 0.378765 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 16 p 7.749000 0.099740 0.000000 16 p 2.280000 0.310492 0.000000 16 p 0.715600 0.491026 0.000000 16 p 0.214000 0.336337 1.000000 16 p 0.059740 1.000000 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 p 0.102000 1.000000 18 s 33.870000 0.000000 0.000000 18 s 5.095000 0.000000 0.000000 18 s 1.159000 0.000000 0.000000 18 s 0.325800 1.000000 0.000000 18 s 0.102700 0.000000 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 411 NUMBER OF SYMMETRY AOS: 385 NUMBER OF CONTRACTIONS: 261 ( 261A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.911E-04 0.174E-03 0.223E-03 0.264E-03 0.280E-03 0.324E-03 0.421E-03 0.544E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 2300.314 MB (compressed) written to integral file ( 44.5%) Node minimum: 571.736 MB, node maximum: 580.911 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 146119512. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 645659352. AND WROTE 134162525. INTEGRALS IN 389 RECORDS. CPU TIME: 21.46 SEC, REAL TIME: 25.82 SEC SORT2 READ 536405407. AND WROTE 584529336. INTEGRALS IN 8728 RECORDS. CPU TIME: 3.84 SEC, REAL TIME: 10.94 SEC Node minimum: 146119512. Node maximum: 146145156. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -272.31669514201974 31.707591980191008 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 411 NUMBER OF SYMMETRY AOS: 385 NUMBER OF CONTRACTIONS: 261 ( 261A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.911E-04 0.174E-03 0.223E-03 0.264E-03 0.280E-03 0.324E-03 0.421E-03 0.544E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 2300.576 MB (compressed) written to integral file ( 44.5%) Node minimum: 548.405 MB, node maximum: 588.775 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 146119512. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 645659352. AND WROTE 134162525. INTEGRALS IN 389 RECORDS. CPU TIME: 21.12 SEC, REAL TIME: 25.91 SEC SORT2 READ 536405407. AND WROTE 584529336. INTEGRALS IN 8984 RECORDS. CPU TIME: 3.98 SEC, REAL TIME: 10.98 SEC Node minimum: 146119512. Node maximum: 146145156. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.94 500 610 700 900 950 970 1010 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 19 201.40 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 700 2100 1010 5100 9000 9001 5000 BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 20388.98 37.14 0.61 715.79 788.19 752.45 38.12 38.71 0.63 708.55 855.92 REAL TIME * 28404.91 SEC DISK USED * 164.27 GB SF USED * 680.15 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -436.60497785 122.272811 3.99908 -27.17716 -2.75830 0 start 2 0.000D+00 0.784D-01 -451.61729638 225.637683 -0.00618 1.16244 1.12265 1 diag 3 0.160D+00 0.579D-01 -456.32486904 181.392950 -0.29952 0.89747 0.60270 2 diag 4 0.400D-01 0.573D-02 -456.39895920 177.600940 -0.16163 0.33556 0.64677 3 diag 5 0.419D-02 0.182D-02 -456.40354129 178.317993 -0.14943 0.32833 0.62725 4 diag 6 0.117D-02 0.460D-03 -456.40393557 178.449483 -0.15231 0.29572 0.63477 5 diag 7 0.325D-03 0.143D-03 -456.40399242 178.458596 -0.15006 0.28886 0.63184 6 diag 8 0.107D-03 0.348D-04 -456.40399754 178.445245 -0.15075 0.28562 0.63092 7 orth 9 0.350D-04 0.584D-05 -456.40399776 178.445081 -0.15075 0.28506 0.63082 8 diag 10 0.749D-05 0.125D-05 -456.40399777 178.445261 -0.15078 0.28506 0.63080 9 diag 11 0.172D-05 0.185D-06 -456.40399778 178.445274 -0.15078 0.28507 0.63080 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.403997777311 Nuclear energy -272.31669514 One-electron energy -273.30993953 Two-electron energy 89.22263692 Projector correction -0.2309E-07 Virial quotient -3.00435019 !RHF STATE 1.1 Dipole moment -0.15077666 0.28506728 0.63080383 Dipole moment /Debye -0.38321095 0.72452131 1.60323840 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.573615 -20.543062 -1.358471 -1.330932 -0.723882 -0.690881 -0.609843 -0.570282 -0.531296 -0.500069 11.1 12.1 0.027179 0.045079 HOMO 10.1 -0.500069 = -13.6076eV LUMO 11.1 0.027179 = 0.7396eV LUMO-HOMO 0.527249 = 14.3472eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.94 500 610 700 900 950 970 1010 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 20 202.88 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 700 2100 1010 5100 9000 9001 5000 2101 BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 20428.37 39.38 37.14 0.61 715.79 788.19 752.45 38.12 38.71 0.63 708.55 REAL TIME * 28447.11 SEC DISK USED * 164.27 GB SF USED * 680.15 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(10) = -456.40399778 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 251 ( 251 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 2008 Number of doubly external CSFs: 2017036 Total number of CSFs: 2019045 Length of J-op integral file: 0.00 MB Length of K-op integral file: 4.68 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 172.14 Mwords without degradation in triples Integral transformation finished. Total CPU: 62.09 sec, npass= 1 Memory used: 85.92 MW Reference energy: -456.40399776 MP2 singlet pair energy: -0.33825131 MP2 triplet pair energy: -0.19444245 MP2 correlation energy: -0.53269376 MP2 total energy: -456.93669152 SCS-MP2 correlation energy: -0.52688799 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93088575 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12305137 -0.54107440 -456.94507216 -0.00838063 0.00194906 0.14D-02 0.18D-02 1 1 94.27 32.58 2 1.12967107 -0.54166279 -456.94566054 -0.00058839 -0.00900279 0.17D-04 0.20D-03 2 2 126.96 33.04 3 1.13193391 -0.54178276 -456.94578052 -0.00011997 -0.00162030 0.13D-04 0.86D-05 3 3 159.90 33.33 4 1.13262159 -0.54177845 -456.94577621 0.00000431 -0.00034683 0.56D-06 0.80D-06 4 4 192.28 33.31 5 1.13274437 -0.54177377 -456.94577153 0.00000468 -0.00004456 0.18D-06 0.52D-07 5 5 224.32 33.21 6 1.13278465 -0.54176960 -456.94576736 0.00000417 -0.00000971 0.16D-07 0.40D-08 6 6 254.70 32.85 7 1.13279205 -0.54176940 -456.94576716 0.00000020 -0.00000075 0.20D-08 0.75D-09 6 1 288.03 33.06 8 1.13279392 -0.54176931 -456.94576707 0.00000009 0.00000019 0.33D-09 0.11D-09 6 2 319.25 32.95 Norm of t1 vector: 0.04933526 S-energy: -0.00000021 T1 diagnostic: 0.00872132 D1 diagnostic: 0.01885362 Total CPU time for triples: 576.67 sec RESULTS ======= Reference energy -456.403997757769 CCSD singlet pair energy -0.368628332792 CCSD triplet pair energy -0.173140772286 CCSD correlation energy -0.541769312156 Triples (T) contribution -0.016742559640 Total correlation energy -0.558511871795 CCSD total energy -456.945767069925 CCSD[T] energy -456.963044943990 CCSD-T energy -456.962204095878 !CCSD(T) total energy -456.962509629565 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 62.47 3.69 66.16 66.65 CCSD iterations 256.82 5.37 262.19 263.75 Triples 576.67 3.03 579.70 580.87 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 5960157 Max. memory used in ccsd: 7685233 Max. memory used in cckext: 5440839 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 548.54 500 610 700 900 950 970 1010 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 20 202.88 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 700 2100 1010 5100 9000 9001 5000 2101 BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 21324.39 896.03 39.38 37.14 0.61 715.79 788.19 752.45 38.12 38.71 0.63 REAL TIME * 29358.80 SEC DISK USED * 164.33 GB SF USED * 717.51 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(10) = -456.96250963 AU SETTING CORRECT(10) = -0.00138971 AU SETTING FINAL_CORRECT(10) = -456.96389934 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 11.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9967.239 MB, node maximum: 10114.564 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 549.19 SEC, REAL TIME: 653.75 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 152088 RECORDS. CPU TIME: 92.34 SEC, REAL TIME: 645.22 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 15 200.89 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 9001 700 BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 22136.65 812.19 896.03 39.38 37.14 0.61 715.79 788.19 752.45 38.12 38.71 REAL TIME * 30855.51 SEC DISK USED * 164.48 GB SF USED * 717.51 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 16 207.55 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 9001 700 2100 BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 22849.76 713.11 812.19 896.03 39.38 37.14 0.61 715.79 788.19 752.45 38.12 REAL TIME * 31648.44 SEC DISK USED * 164.48 GB SF USED * 717.51 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(11) = -456.40538749 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 16 209.99 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 9001 700 2100 BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 22850.33 0.56 713.11 812.19 896.03 39.38 37.14 0.61 715.79 788.19 752.45 REAL TIME * 31649.77 SEC DISK USED * 164.48 GB SF USED * 717.51 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O1 H11 H12 O5 H51 H52 MOs in active region: 2.1 6.1 9.1 10.1 13.1 20.1 21.1 23.1 25.1 29.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000200000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.53085006 Mulliken net orbital population of active AOs = 10.58987532 Mulliken net opbital population on environment AOs = 10.94097474 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 105 108 101-120 109 139 140 141 149 150 151 163 164 174 186 188 189 190 191 192 196 197 198 199 121-140 200 201 212 231 232 233 241 243 254 255 256 257 263 264 265 266 278 280 281 283 141-160 284 288 289 291 324 325 333 346 347 348 369 370 371 372 373 374 375 376 377 378 161-180 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 181-200 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 201-220 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 221-240 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 241-260 459 460 462 464 465 466 467 468 472 473 474 475 477 507 508 509 516 517 518 519 261-264 530 531 532 541 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 104 105 101-120 106 107 108 109 139 140 141 149 150 151 163 164 172 173 174 186 188 189 190 191 121-140 192 196 197 198 199 200 201 212 213 214 215 216 231 232 233 241 242 243 254 255 141-160 256 257 261 262 263 264 265 266 278 280 281 282 283 284 288 289 290 291 292 293 161-180 324 325 333 334 335 346 347 348 369 370 371 372 373 374 375 376 377 378 379 380 181-200 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 201-220 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 221-240 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 241-260 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 261-280 462 464 465 466 467 468 472 473 474 475 476 477 507 508 509 514 515 516 517 518 281-287 519 530 531 532 540 541 542 Number of functions is being trimmed from 552 to 287 Trimmed basis set is: Basis set: RE-BASIS Basis size: 287 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 4 p 7.749000 0.099740 0.000000 4 p 2.280000 0.310492 0.000000 4 p 0.715600 0.491026 0.000000 4 p 0.214000 0.336337 1.000000 4 p 0.059740 1.000000 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 p 0.102000 1.000000 6 s 33.870000 0.000000 0.000000 6 s 5.095000 0.000000 0.000000 6 s 1.159000 0.000000 0.000000 6 s 0.325800 1.000000 0.000000 6 s 0.102700 0.000000 1.000000 6 p 0.102000 1.000000 7 s 15330.000000 -0.000115 0.000000 7 s 2299.000000 -0.000895 0.000000 7 s 522.400000 -0.004636 0.000000 7 s 147.300000 -0.018724 0.000000 7 s 47.550000 -0.058463 0.000000 7 s 16.760000 -0.136463 0.000000 7 s 6.207000 -0.175740 0.000000 7 s 1.752000 0.160934 0.000000 7 s 0.688200 0.603418 0.000000 7 s 0.238400 0.378765 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 7 p 7.749000 0.099740 0.000000 7 p 2.280000 0.310492 0.000000 7 p 0.715600 0.491026 0.000000 7 p 0.214000 0.336337 1.000000 7 p 0.059740 1.000000 7 d 0.214000 0.577350 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 p 0.102000 1.000000 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 10 s 15330.000000 -0.000115 0.000000 10 s 2299.000000 -0.000895 0.000000 10 s 522.400000 -0.004636 0.000000 10 s 147.300000 -0.018724 0.000000 10 s 47.550000 -0.058463 0.000000 10 s 16.760000 -0.136463 0.000000 10 s 6.207000 -0.175740 0.000000 10 s 1.752000 0.160934 0.000000 10 s 0.688200 0.603418 0.000000 10 s 0.238400 0.378765 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 10 p 7.749000 0.099740 0.000000 10 p 2.280000 0.310492 0.000000 10 p 0.715600 0.491026 0.000000 10 p 0.214000 0.336337 1.000000 10 p 0.059740 1.000000 11 s 33.870000 0.000000 0.000000 11 s 5.095000 0.000000 0.000000 11 s 1.159000 0.000000 0.000000 11 s 0.325800 1.000000 0.000000 11 s 0.102700 0.000000 1.000000 11 p 0.102000 1.000000 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 -0.000115 0.000000 16 s 2299.000000 -0.000895 0.000000 16 s 522.400000 -0.004636 0.000000 16 s 147.300000 -0.018724 0.000000 16 s 47.550000 -0.058463 0.000000 16 s 16.760000 -0.136463 0.000000 16 s 6.207000 -0.175740 0.000000 16 s 1.752000 0.160934 0.000000 16 s 0.688200 0.603418 0.000000 16 s 0.238400 0.378765 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 16 p 7.749000 0.099740 0.000000 16 p 2.280000 0.310492 0.000000 16 p 0.715600 0.491026 0.000000 16 p 0.214000 0.336337 1.000000 16 p 0.059740 1.000000 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 p 0.102000 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 432 NUMBER OF SYMMETRY AOS: 405 NUMBER OF CONTRACTIONS: 287 ( 287A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.690E-04 0.122E-03 0.163E-03 0.199E-03 0.232E-03 0.243E-03 0.301E-03 0.399E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 3387.949 MB (compressed) written to integral file ( 45.3%) Node minimum: 783.024 MB, node maximum: 912.523 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 213521112. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 14 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 934268215. AND WROTE 198504081. INTEGRALS IN 575 RECORDS. CPU TIME: 31.25 SEC, REAL TIME: 37.46 SEC SORT2 READ 794593108. AND WROTE 854022456. INTEGRALS IN 12068 RECORDS. CPU TIME: 6.00 SEC, REAL TIME: 14.33 SEC Node minimum: 213490116. Node maximum: 213521112. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -272.31669514201974 31.707591980191008 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 432 NUMBER OF SYMMETRY AOS: 405 NUMBER OF CONTRACTIONS: 287 ( 287A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.690E-04 0.122E-03 0.163E-03 0.199E-03 0.232E-03 0.243E-03 0.301E-03 0.399E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 3387.949 MB (compressed) written to integral file ( 45.3%) Node minimum: 807.404 MB, node maximum: 874.775 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 213521112. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 14 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 934268215. AND WROTE 198504081. INTEGRALS IN 575 RECORDS. CPU TIME: 29.98 SEC, REAL TIME: 36.92 SEC SORT2 READ 794593108. AND WROTE 854022456. INTEGRALS IN 12732 RECORDS. CPU TIME: 9.79 SEC, REAL TIME: 18.35 SEC Node minimum: 213490116. Node maximum: 213521112. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 10.46 500 610 700 900 950 970 1011 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 20 221.76 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 700 2100 1011 5100 9000 9001 5000 BASIS BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 23047.94 55.39 0.56 713.11 812.19 896.03 39.38 37.14 0.61 715.79 788.19 REAL TIME * 31892.18 SEC DISK USED * 164.48 GB SF USED * 717.51 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -434.53349961 123.074756 -3.58063 -32.43931 3.26242 0 start 2 0.000D+00 0.802D-01 -451.53526144 225.875129 0.16078 1.26921 0.94743 1 diag 3 0.174D+00 0.556D-01 -456.34168689 179.182262 -0.07544 0.98276 0.36993 2 diag 4 0.386D-01 0.553D-02 -456.39887787 177.655035 -0.14042 0.33560 0.62960 3 diag 5 0.339D-02 0.181D-02 -456.40389635 178.297397 -0.13707 0.34008 0.61539 4 diag 6 0.113D-02 0.547D-03 -456.40450938 178.455502 -0.14795 0.30025 0.63001 5 diag 7 0.344D-03 0.131D-03 -456.40457572 178.452204 -0.14920 0.28914 0.63035 6 diag 8 0.101D-03 0.373D-04 -456.40458284 178.436946 -0.15041 0.28482 0.62993 7 orth 9 0.370D-04 0.565D-05 -456.40458308 178.437970 -0.15044 0.28434 0.62989 8 diag 10 0.627D-05 0.135D-05 -456.40458307 178.438147 -0.15044 0.28436 0.62983 9 diag 11 0.175D-05 0.243D-06 -456.40458310 178.438148 -0.15043 0.28437 0.62982 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.404583100002 Nuclear energy -272.31669514 One-electron energy -273.30696196 Two-electron energy 89.21907394 Projector correction 0.6461E-07 Virial quotient -3.00444047 !RHF STATE 1.1 Dipole moment -0.15043368 0.28436863 0.62982465 Dipole moment /Debye -0.38233924 0.72274562 1.60074973 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.573851 -20.543518 -1.358573 -1.331174 -0.723987 -0.691119 -0.609952 -0.570520 -0.531403 -0.500311 11.1 12.1 0.026505 0.044311 HOMO 10.1 -0.500311 = -13.6141eV LUMO 11.1 0.026505 = 0.7212eV LUMO-HOMO 0.526815 = 14.3354eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 10.46 500 610 700 900 950 970 1011 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 21 223.52 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 700 2100 1011 5100 9000 9001 5000 BASIS BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT 2101 RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 23098.27 50.32 55.39 0.56 713.11 812.19 896.03 39.38 37.14 0.61 715.79 REAL TIME * 31947.32 SEC DISK USED * 164.48 GB SF USED * 717.51 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(11) = -456.40458310 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 277 ( 277 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 2216 Number of doubly external CSFs: 2456436 Total number of CSFs: 2458653 Length of J-op integral file: 0.00 MB Length of K-op integral file: 5.66 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 230.53 Mwords without degradation in triples Integral transformation finished. Total CPU: 94.05 sec, npass= 1 Memory used: 113.52 MW Reference energy: -456.40458316 MP2 singlet pair energy: -0.33852585 MP2 triplet pair energy: -0.19451351 MP2 correlation energy: -0.53303936 MP2 total energy: -456.93762252 SCS-MP2 correlation energy: -0.52726165 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93184481 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12309855 -0.54136509 -456.94594825 -0.00832573 0.00201925 0.14D-02 0.18D-02 1 1 147.22 54.04 2 1.12972541 -0.54195009 -456.94653326 -0.00058501 -0.00900924 0.17D-04 0.20D-03 2 2 192.91 50.49 3 1.13199227 -0.54207011 -456.94665328 -0.00012002 -0.00162416 0.13D-04 0.87D-05 3 3 236.93 48.68 4 1.13268100 -0.54206567 -456.94664883 0.00000444 -0.00034710 0.58D-06 0.81D-06 4 4 281.08 47.83 5 1.13280591 -0.54206098 -456.94664414 0.00000469 -0.00004565 0.18D-06 0.53D-07 5 5 325.27 47.32 6 1.13284644 -0.54205680 -456.94663996 0.00000418 -0.00000975 0.17D-07 0.41D-08 6 6 369.57 47.06 7 1.13285395 -0.54205658 -456.94663974 0.00000022 -0.00000076 0.20D-08 0.79D-09 6 1 413.77 46.81 8 1.13285544 -0.54205654 -456.94663971 0.00000004 0.00000051 0.40D-09 0.12D-09 6 3 458.06 46.65 Norm of t1 vector: 0.04940596 S-energy: -0.00000037 T1 diagnostic: 0.00873382 D1 diagnostic: 0.01888922 Total CPU time for triples: 889.85 sec RESULTS ======= Reference energy -456.404583163973 CCSD singlet pair energy -0.368868833701 CCSD triplet pair energy -0.173187337848 CCSD correlation energy -0.542056543367 Triples (T) contribution -0.016770393828 Total correlation energy -0.558826937195 CCSD total energy -456.946639707340 CCSD[T] energy -456.963946782015 CCSD-T energy -456.963104366316 !CCSD(T) total energy -456.963410101169 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 94.54 4.34 98.88 99.60 CCSD iterations 363.59 8.35 371.94 373.36 Triples 889.85 3.41 893.26 893.80 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 7239669 Max. memory used in ccsd: 9345177 Max. memory used in cckext: 6572832 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 729.99 500 610 700 900 950 970 1011 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 21 223.52 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 700 2100 1011 5100 9000 9001 5000 BASIS BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT 2101 RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 24446.34 1348.07 50.32 55.39 0.56 713.11 812.19 896.03 39.38 37.14 0.61 REAL TIME * 33314.80 SEC DISK USED * 164.73 GB SF USED * 937.02 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(11) = -456.96341010 AU SETTING CORRECT(11) = -0.00080439 AU SETTING FINAL_CORRECT(11) = -456.96421449 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 12.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.725 MB (compressed) written to integral file ( 40.7%) Node minimum: 9526.575 MB, node maximum: 10494.411 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 563.01 SEC, REAL TIME: 649.20 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 152080 RECORDS. CPU TIME: 76.47 SEC, REAL TIME: 632.72 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 16 221.14 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 9001 700 BASIS BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 25256.52 810.15 1348.07 50.32 55.39 0.56 713.11 812.19 896.03 39.38 37.14 REAL TIME * 34794.39 SEC DISK USED * 165.34 GB SF USED * 937.02 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 17 227.79 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 9001 700 2100 BASIS BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 25978.68 722.15 810.15 1348.07 50.32 55.39 0.56 713.11 812.19 896.03 39.38 REAL TIME * 35593.54 SEC DISK USED * 165.34 GB SF USED * 937.02 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(12) = -456.40538749 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 17 230.24 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 9001 700 2100 BASIS BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 25979.24 0.56 722.15 810.15 1348.07 50.32 55.39 0.56 713.11 812.19 896.03 REAL TIME * 35594.69 SEC DISK USED * 165.34 GB SF USED * 937.02 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O1 H11 H12 O5 H51 H52 MOs in active region: 2.1 6.1 9.1 10.1 13.1 20.1 21.1 23.1 25.1 29.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000080000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.53085006 Mulliken net orbital population of active AOs = 10.58987532 Mulliken net opbital population on environment AOs = 10.94097474 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 104 105 101-120 106 108 109 139 140 141 142 148 149 150 151 161 163 164 165 173 174 186 188 189 121-140 190 191 192 196 197 198 199 200 201 212 213 231 232 233 234 240 241 243 254 255 141-160 256 257 263 264 265 266 272 274 276 278 280 281 283 284 288 289 290 291 292 293 161-180 305 324 325 326 333 335 346 347 348 357 369 370 371 372 373 374 375 376 377 378 181-200 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 201-220 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 221-240 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 241-260 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 261-280 459 460 462 464 465 466 467 468 472 473 474 475 476 477 488 489 491 507 508 509 281-293 510 515 516 517 518 519 525 529 530 531 532 541 542 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 104 105 101-120 106 107 108 109 139 140 141 142 146 147 148 149 150 151 157 158 159 160 161 163 121-140 164 165 172 173 174 186 188 189 190 191 192 196 197 198 199 200 201 212 213 214 141-160 215 216 231 232 233 234 238 239 240 241 242 243 254 255 256 257 261 262 263 264 161-180 265 266 272 273 274 275 276 278 280 281 282 283 284 288 289 290 291 292 293 304 181-200 305 306 307 308 324 325 326 333 334 335 346 347 348 356 357 358 369 370 371 372 201-220 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 221-240 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 241-260 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 261-280 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 281-300 453 454 455 456 457 458 459 460 462 464 465 466 467 468 472 473 474 475 476 477 301-320 488 489 490 491 492 507 508 509 510 514 515 516 517 518 519 525 526 527 528 529 321-326 530 531 532 540 541 542 Number of functions is being trimmed from 552 to 326 Trimmed basis set is: Basis set: RE-BASIS Basis size: 326 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 4 p 7.749000 0.099740 0.000000 4 p 2.280000 0.310492 0.000000 4 p 0.715600 0.491026 0.000000 4 p 0.214000 0.336337 1.000000 4 p 0.059740 1.000000 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 0.247000 0.577350 6 s 33.870000 0.000000 0.000000 6 s 5.095000 0.000000 0.000000 6 s 1.159000 0.000000 0.000000 6 s 0.325800 1.000000 0.000000 6 s 0.102700 0.000000 1.000000 6 s 0.025260 1.000000 6 p 0.102000 1.000000 7 s 15330.000000 -0.000115 0.000000 7 s 2299.000000 -0.000895 0.000000 7 s 522.400000 -0.004636 0.000000 7 s 147.300000 -0.018724 0.000000 7 s 47.550000 -0.058463 0.000000 7 s 16.760000 -0.136463 0.000000 7 s 6.207000 -0.175740 0.000000 7 s 1.752000 0.160934 0.000000 7 s 0.688200 0.603418 0.000000 7 s 0.238400 0.378765 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 7 p 7.749000 0.099740 0.000000 7 p 2.280000 0.310492 0.000000 7 p 0.715600 0.491026 0.000000 7 p 0.214000 0.336337 1.000000 7 p 0.059740 1.000000 7 d 0.214000 0.577350 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 0.247000 0.577350 10 s 15330.000000 -0.000115 0.000000 10 s 2299.000000 -0.000895 0.000000 10 s 522.400000 -0.004636 0.000000 10 s 147.300000 -0.018724 0.000000 10 s 47.550000 -0.058463 0.000000 10 s 16.760000 -0.136463 0.000000 10 s 6.207000 -0.175740 0.000000 10 s 1.752000 0.160934 0.000000 10 s 0.688200 0.603418 0.000000 10 s 0.238400 0.378765 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 10 p 7.749000 0.099740 0.000000 10 p 2.280000 0.310492 0.000000 10 p 0.715600 0.491026 0.000000 10 p 0.214000 0.336337 1.000000 10 p 0.059740 1.000000 10 d 0.214000 0.577350 11 s 33.870000 0.000000 0.000000 11 s 5.095000 0.000000 0.000000 11 s 1.159000 0.000000 0.000000 11 s 0.325800 1.000000 0.000000 11 s 0.102700 0.000000 1.000000 11 s 0.025260 1.000000 11 p 0.102000 1.000000 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 p 0.102000 1.000000 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 -0.000115 0.000000 16 s 2299.000000 -0.000895 0.000000 16 s 522.400000 -0.004636 0.000000 16 s 147.300000 -0.018724 0.000000 16 s 47.550000 -0.058463 0.000000 16 s 16.760000 -0.136463 0.000000 16 s 6.207000 -0.175740 0.000000 16 s 1.752000 0.160934 0.000000 16 s 0.688200 0.603418 0.000000 16 s 0.238400 0.378765 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 16 p 7.749000 0.099740 0.000000 16 p 2.280000 0.310492 0.000000 16 p 0.715600 0.491026 0.000000 16 p 0.214000 0.336337 1.000000 16 p 0.059740 1.000000 16 d 0.214000 0.577350 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 p 0.102000 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 476 NUMBER OF SYMMETRY AOS: 444 NUMBER OF CONTRACTIONS: 326 ( 326A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.466E-04 0.767E-04 0.105E-03 0.123E-03 0.150E-03 0.157E-03 0.180E-03 0.192E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 6334.710 MB (compressed) written to integral file ( 51.7%) Node minimum: 1513.882 MB, node maximum: 1641.546 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 355137900. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 1532190955. AND WROTE 339509830. INTEGRALS IN 979 RECORDS. CPU TIME: 54.18 SEC, REAL TIME: 66.17 SEC SORT2 READ 1358416951. AND WROTE 1420524951. INTEGRALS IN 25048 RECORDS. CPU TIME: 10.96 SEC, REAL TIME: 26.27 SEC Node minimum: 355111250. Node maximum: 355151226. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -272.31669514201974 31.707591980191008 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 476 NUMBER OF SYMMETRY AOS: 444 NUMBER OF CONTRACTIONS: 326 ( 326A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.466E-04 0.767E-04 0.105E-03 0.123E-03 0.150E-03 0.157E-03 0.180E-03 0.192E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 6334.972 MB (compressed) written to integral file ( 51.7%) Node minimum: 1468.531 MB, node maximum: 1696.858 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 355137900. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 1532190955. AND WROTE 339509830. INTEGRALS IN 979 RECORDS. CPU TIME: 53.92 SEC, REAL TIME: 64.83 SEC SORT2 READ 1358416951. AND WROTE 1420524951. INTEGRALS IN 25128 RECORDS. CPU TIME: 10.99 SEC, REAL TIME: 23.74 SEC Node minimum: 355111250. Node maximum: 355151226. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 11.33 500 610 700 900 950 970 1012 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 21 242.87 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 700 2100 1012 5100 9000 9001 BASIS BASIS BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E 5000 PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 26269.33 90.72 0.56 722.15 810.15 1348.07 50.32 55.39 0.56 713.11 812.19 REAL TIME * 35956.28 SEC DISK USED * 165.34 GB SF USED * 937.02 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -435.25650451 126.025561 8.11073 -37.70065 1.45386 0 start 2 0.000D+00 0.700D-01 -452.15801009 222.972747 0.01378 1.26782 1.12727 1 diag 3 0.304D+00 0.482D-01 -456.35068200 179.042299 -0.27154 1.05839 0.53676 2 diag 4 0.318D-01 0.481D-02 -456.40098166 177.847558 -0.15715 0.37020 0.62844 3 diag 5 0.251D-02 0.127D-02 -456.40439561 178.406448 -0.14864 0.33770 0.62474 4 diag 6 0.837D-03 0.360D-03 -456.40476021 178.470962 -0.15141 0.29795 0.63291 5 diag 7 0.245D-03 0.129D-03 -456.40482720 178.450825 -0.14965 0.28703 0.63087 6 diag 8 0.903D-04 0.350D-04 -456.40483405 178.436146 -0.15047 0.28303 0.63012 7 orth 9 0.340D-04 0.492D-05 -456.40483425 178.436564 -0.15050 0.28273 0.62993 8 diag 10 0.553D-05 0.101D-05 -456.40483425 178.436592 -0.15053 0.28279 0.62988 9 diag 11 0.126D-05 0.195D-06 -456.40483426 178.436600 -0.15053 0.28280 0.62988 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.404834258185 Nuclear energy -272.31669514 One-electron energy -273.30643927 Two-electron energy 89.21830005 Projector correction 0.1108E-06 Virial quotient -3.00449443 !RHF STATE 1.1 Dipole moment -0.15053140 0.28279690 0.62987531 Dipole moment /Debye -0.38258758 0.71875094 1.60087849 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.573992 -20.543553 -1.358635 -1.331182 -0.724055 -0.691127 -0.610015 -0.570533 -0.531489 -0.500339 11.1 12.1 0.022927 0.037986 HOMO 10.1 -0.500339 = -13.6149eV LUMO 11.1 0.022927 = 0.6239eV LUMO-HOMO 0.523266 = 14.2388eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 11.33 500 610 700 900 950 970 1012 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 22 245.11 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 700 2100 1012 5100 9000 9001 BASIS BASIS BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E 5000 2101 PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 26354.13 84.80 90.72 0.56 722.15 810.15 1348.07 50.32 55.39 0.56 713.11 REAL TIME * 36048.21 SEC DISK USED * 165.34 GB SF USED * 937.02 MB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(12) = -456.40483426 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 316 ( 316 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 2528 Number of doubly external CSFs: 3196656 Total number of CSFs: 3199185 Length of J-op integral file: 0.00 MB Length of K-op integral file: 7.32 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 340.96 Mwords without degradation in triples Integral transformation finished. Total CPU: 151.44 sec, npass= 1 Memory used: 165.14 MW Reference energy: -456.40483437 MP2 singlet pair energy: -0.33900530 MP2 triplet pair energy: -0.19459936 MP2 correlation energy: -0.53360466 MP2 total energy: -456.93843903 SCS-MP2 correlation energy: -0.52789041 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93272478 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12313238 -0.54187504 -456.94670941 -0.00827038 0.00208989 0.14D-02 0.18D-02 1 1 226.53 75.55 2 1.12976202 -0.54245752 -456.94729189 -0.00058248 -0.00901466 0.17D-04 0.20D-03 2 2 300.47 75.86 3 1.13203092 -0.54257736 -456.94741173 -0.00011984 -0.00162967 0.13D-04 0.88D-05 3 3 372.77 75.28 4 1.13271953 -0.54257292 -456.94740729 0.00000444 -0.00034698 0.59D-06 0.83D-06 4 4 445.70 75.16 5 1.13284742 -0.54256823 -456.94740260 0.00000470 -0.00004726 0.18D-06 0.55D-07 5 5 531.99 77.84 6 1.13288829 -0.54256405 -456.94739842 0.00000418 -0.00000981 0.18D-07 0.42D-08 6 6 609.26 78.04 7 1.13289598 -0.54256381 -456.94739818 0.00000025 -0.00000076 0.21D-08 0.84D-09 6 1 680.63 77.30 8 1.13289756 -0.54256376 -456.94739813 0.00000004 0.00000043 0.43D-09 0.13D-09 6 3 752.83 76.88 Norm of t1 vector: 0.04941868 S-energy: -0.00000036 T1 diagnostic: 0.00873607 D1 diagnostic: 0.01889545 Total CPU time for triples: 1406.00 sec RESULTS ======= Reference energy -456.404834369553 CCSD singlet pair energy -0.369308484522 CCSD triplet pair energy -0.173254913850 CCSD correlation energy -0.542563762092 Triples (T) contribution -0.016806927227 Total correlation energy -0.559370689319 CCSD total energy -456.947398131645 CCSD[T] energy -456.964741970234 CCSD-T energy -456.963899923281 !CCSD(T) total energy -456.964205058872 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 152.13 6.90 159.03 160.31 CCSD iterations 600.80 12.81 613.61 615.27 Triples 1406.00 5.10 1411.10 1412.28 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 9421369 Max. memory used in ccsd: 12177273 Max. memory used in cckext: 8496244 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1072.03 500 610 700 900 950 970 1012 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 22 245.11 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 700 2100 1012 5100 9000 9001 BASIS BASIS BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E 5000 2101 PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 28513.25 2159.11 84.80 90.72 0.56 722.15 810.15 1348.07 50.32 55.39 0.56 REAL TIME * 38236.73 SEC DISK USED * 165.78 GB SF USED * 1.34 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(12) = -456.96420506 AU SETTING CORRECT(12) = -0.00055323 AU SETTING FINAL_CORRECT(12) = -456.96475829 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 13.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9804.186 MB, node maximum: 10277.356 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 550.11 SEC, REAL TIME: 644.71 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 149600 RECORDS. CPU TIME: 73.98 SEC, REAL TIME: 650.04 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 17 242.06 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 9001 700 BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 29310.26 796.92 2159.11 84.80 90.72 0.56 722.15 810.15 1348.07 50.32 55.39 REAL TIME * 39730.27 SEC DISK USED * 166.88 GB SF USED * 1.34 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 18 248.71 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 9001 700 2100 BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 30010.87 700.61 796.92 2159.11 84.80 90.72 0.56 722.15 810.15 1348.07 50.32 REAL TIME * 40497.33 SEC DISK USED * 166.88 GB SF USED * 1.34 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(13) = -456.40538749 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 18 251.16 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 9001 700 2100 BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 30011.42 0.55 700.61 796.92 2159.11 84.80 90.72 0.56 722.15 810.15 1348.07 REAL TIME * 40498.24 SEC DISK USED * 166.88 GB SF USED * 1.34 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O1 H11 H12 O5 H51 H52 MOs in active region: 2.1 6.1 9.1 10.1 13.1 20.1 21.1 23.1 25.1 29.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000060000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.53085006 Mulliken net orbital population of active AOs = 10.58987532 Mulliken net opbital population on environment AOs = 10.94097474 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 104 105 101-120 106 108 109 123 139 140 141 142 148 149 150 151 161 163 164 165 173 174 186 188 121-140 189 190 191 192 196 197 198 199 200 201 212 213 231 232 233 234 240 241 243 254 141-160 255 256 257 261 262 263 264 265 266 272 274 276 278 280 281 283 284 288 289 290 161-180 291 292 293 305 324 325 326 333 334 335 346 347 348 357 369 370 371 372 373 374 181-200 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 201-220 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 221-240 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 241-260 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 261-280 455 456 457 458 459 460 462 464 465 466 467 468 472 473 474 475 476 477 488 489 281-299 490 491 507 508 509 510 515 516 517 518 519 525 529 530 531 532 540 541 542 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 104 105 101-120 106 107 108 109 120 121 122 123 124 139 140 141 142 146 147 148 149 150 151 157 121-140 158 159 160 161 163 164 165 172 173 174 186 188 189 190 191 192 196 197 198 199 141-160 200 201 212 213 214 215 216 231 232 233 234 238 239 240 241 242 243 254 255 256 161-180 257 261 262 263 264 265 266 272 273 274 275 276 278 280 281 282 283 284 288 289 181-200 290 291 292 293 304 305 306 307 308 324 325 326 333 334 335 346 347 348 356 357 201-220 358 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 221-240 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 241-260 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 261-280 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 281-300 448 449 450 451 452 453 454 455 456 457 458 459 460 462 464 465 466 467 468 472 301-320 473 474 475 476 477 488 489 490 491 492 507 508 509 510 514 515 516 517 518 519 321-331 525 526 527 528 529 530 531 532 540 541 542 Number of functions is being trimmed from 552 to 331 Trimmed basis set is: Basis set: RE-BASIS Basis size: 331 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 4 p 7.749000 0.099740 0.000000 4 p 2.280000 0.310492 0.000000 4 p 0.715600 0.491026 0.000000 4 p 0.214000 0.336337 1.000000 4 p 0.059740 1.000000 4 d 0.214000 0.577350 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 0.247000 0.577350 6 s 33.870000 0.000000 0.000000 6 s 5.095000 0.000000 0.000000 6 s 1.159000 0.000000 0.000000 6 s 0.325800 1.000000 0.000000 6 s 0.102700 0.000000 1.000000 6 s 0.025260 1.000000 6 p 0.102000 1.000000 7 s 15330.000000 -0.000115 0.000000 7 s 2299.000000 -0.000895 0.000000 7 s 522.400000 -0.004636 0.000000 7 s 147.300000 -0.018724 0.000000 7 s 47.550000 -0.058463 0.000000 7 s 16.760000 -0.136463 0.000000 7 s 6.207000 -0.175740 0.000000 7 s 1.752000 0.160934 0.000000 7 s 0.688200 0.603418 0.000000 7 s 0.238400 0.378765 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 7 p 7.749000 0.099740 0.000000 7 p 2.280000 0.310492 0.000000 7 p 0.715600 0.491026 0.000000 7 p 0.214000 0.336337 1.000000 7 p 0.059740 1.000000 7 d 0.214000 0.577350 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 0.247000 0.577350 10 s 15330.000000 -0.000115 0.000000 10 s 2299.000000 -0.000895 0.000000 10 s 522.400000 -0.004636 0.000000 10 s 147.300000 -0.018724 0.000000 10 s 47.550000 -0.058463 0.000000 10 s 16.760000 -0.136463 0.000000 10 s 6.207000 -0.175740 0.000000 10 s 1.752000 0.160934 0.000000 10 s 0.688200 0.603418 0.000000 10 s 0.238400 0.378765 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 10 p 7.749000 0.099740 0.000000 10 p 2.280000 0.310492 0.000000 10 p 0.715600 0.491026 0.000000 10 p 0.214000 0.336337 1.000000 10 p 0.059740 1.000000 10 d 0.214000 0.577350 11 s 33.870000 0.000000 0.000000 11 s 5.095000 0.000000 0.000000 11 s 1.159000 0.000000 0.000000 11 s 0.325800 1.000000 0.000000 11 s 0.102700 0.000000 1.000000 11 s 0.025260 1.000000 11 p 0.102000 1.000000 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 p 0.102000 1.000000 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 -0.000115 0.000000 16 s 2299.000000 -0.000895 0.000000 16 s 522.400000 -0.004636 0.000000 16 s 147.300000 -0.018724 0.000000 16 s 47.550000 -0.058463 0.000000 16 s 16.760000 -0.136463 0.000000 16 s 6.207000 -0.175740 0.000000 16 s 1.752000 0.160934 0.000000 16 s 0.688200 0.603418 0.000000 16 s 0.238400 0.378765 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 16 p 7.749000 0.099740 0.000000 16 p 2.280000 0.310492 0.000000 16 p 0.715600 0.491026 0.000000 16 p 0.214000 0.336337 1.000000 16 p 0.059740 1.000000 16 d 0.214000 0.577350 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 p 0.102000 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 482 NUMBER OF SYMMETRY AOS: 449 NUMBER OF CONTRACTIONS: 331 ( 331A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.447E-04 0.707E-04 0.102E-03 0.105E-03 0.146E-03 0.151E-03 0.171E-03 0.180E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 6733.169 MB (compressed) written to integral file ( 51.8%) Node minimum: 1672.217 MB, node maximum: 1699.480 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 377382864. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 1625849170. AND WROTE 361462292. INTEGRALS IN 1041 RECORDS. CPU TIME: 57.86 SEC, REAL TIME: 68.79 SEC SORT2 READ 1445635476. AND WROTE 1509558931. INTEGRALS IN 25544 RECORDS. CPU TIME: 9.88 SEC, REAL TIME: 24.69 SEC Node minimum: 377369128. Node maximum: 377410338. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -272.31669514201974 31.707591980191008 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 482 NUMBER OF SYMMETRY AOS: 449 NUMBER OF CONTRACTIONS: 331 ( 331A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.447E-04 0.707E-04 0.102E-03 0.105E-03 0.146E-03 0.151E-03 0.171E-03 0.180E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 6733.169 MB (compressed) written to integral file ( 51.8%) Node minimum: 1614.545 MB, node maximum: 1730.937 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 377382864. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 1625849170. AND WROTE 361462292. INTEGRALS IN 1041 RECORDS. CPU TIME: 59.07 SEC, REAL TIME: 69.98 SEC SORT2 READ 1445635476. AND WROTE 1509558931. INTEGRALS IN 25616 RECORDS. CPU TIME: 11.10 SEC, REAL TIME: 23.65 SEC Node minimum: 377369128. Node maximum: 377410338. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 11.45 500 610 700 900 950 970 1013 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 22 263.90 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 700 2100 1013 5100 9000 BASIS BASIS BASIS BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA 9001 5000 CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 30304.54 98.41 0.55 700.61 796.92 2159.11 84.80 90.72 0.56 722.15 810.15 REAL TIME * 40860.90 SEC DISK USED * 166.88 GB SF USED * 1.34 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -447.18203974 142.976197 15.17004 -20.30088 0.54721 0 start 2 0.000D+00 0.487D-01 -454.79179047 205.510008 -0.19777 0.95891 1.10875 1 diag 3 0.133D+00 0.285D-01 -456.36832733 175.742836 -0.35872 0.55868 0.67497 2 diag 4 0.173D-01 0.463D-02 -456.40325770 178.242614 -0.16325 0.31618 0.65296 3 diag 5 0.221D-02 0.587D-03 -456.40463598 178.438898 -0.15679 0.30031 0.63918 4 diag 6 0.431D-03 0.171D-03 -456.40481740 178.461963 -0.15050 0.28367 0.63360 5 diag 7 0.155D-03 0.678D-04 -456.40483937 178.441120 -0.14967 0.28324 0.63031 6 diag 8 0.588D-04 0.241D-04 -456.40484168 178.436723 -0.15034 0.28253 0.63002 7 orth 9 0.190D-04 0.376D-05 -456.40484178 178.436580 -0.15049 0.28275 0.62989 8 diag 10 0.457D-05 0.589D-06 -456.40484180 178.436650 -0.15053 0.28281 0.62990 9 diag 11 0.649D-06 0.113D-06 -456.40484179 178.436635 -0.15053 0.28281 0.62990 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.404841791502 Nuclear energy -272.31669514 One-electron energy -273.30646426 Two-electron energy 89.21831764 Projector correction -0.3098E-07 Virial quotient -3.00449539 !RHF STATE 1.1 Dipole moment -0.15052740 0.28280975 0.62989570 Dipole moment /Debye -0.38257743 0.71878360 1.60093032 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.573989 -20.543553 -1.358634 -1.331182 -0.724053 -0.691127 -0.610015 -0.570533 -0.531488 -0.500340 11.1 12.1 0.022911 0.037977 HOMO 10.1 -0.500340 = -13.6149eV LUMO 11.1 0.022911 = 0.6234eV LUMO-HOMO 0.523251 = 14.2384eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 11.45 500 610 700 900 950 970 1013 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 23 266.21 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 700 2100 1013 5100 9000 BASIS BASIS BASIS BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA 9001 5000 2101 CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 30407.27 102.73 98.41 0.55 700.61 796.92 2159.11 84.80 90.72 0.56 722.15 REAL TIME * 40972.21 SEC DISK USED * 166.88 GB SF USED * 1.34 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(13) = -456.40484179 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 321 ( 321 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 2568 Number of doubly external CSFs: 3298596 Total number of CSFs: 3301165 Length of J-op integral file: 0.00 MB Length of K-op integral file: 7.52 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 357.10 Mwords without degradation in triples Integral transformation finished. Total CPU: 169.42 sec, npass= 1 Memory used: 172.69 MW Reference energy: -456.40484176 MP2 singlet pair energy: -0.33902955 MP2 triplet pair energy: -0.19460335 MP2 correlation energy: -0.53363289 MP2 total energy: -456.93847465 SCS-MP2 correlation energy: -0.52792198 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93276374 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12313341 -0.54190064 -456.94674240 -0.00826775 0.00209314 0.14D-02 0.18D-02 1 1 243.67 74.46 2 1.12976308 -0.54248305 -456.94732481 -0.00058241 -0.00901477 0.17D-04 0.20D-03 2 2 319.00 75.60 3 1.13203216 -0.54260288 -456.94744464 -0.00011983 -0.00162999 0.13D-04 0.88D-05 3 3 394.38 76.00 4 1.13272075 -0.54259845 -456.94744021 0.00000443 -0.00034697 0.59D-06 0.83D-06 4 4 471.12 76.59 5 1.13284884 -0.54259375 -456.94743551 0.00000470 -0.00004737 0.18D-06 0.55D-07 5 5 546.85 76.74 6 1.13288972 -0.54258958 -456.94743134 0.00000418 -0.00000981 0.18D-07 0.43D-08 6 6 629.13 77.94 7 1.13289744 -0.54258933 -456.94743109 0.00000025 -0.00000077 0.21D-08 0.84D-09 6 1 705.51 78.02 8 1.13289902 -0.54258929 -456.94743105 0.00000004 0.00000043 0.43D-09 0.13D-09 6 3 781.02 77.95 Norm of t1 vector: 0.04941957 S-energy: -0.00000038 T1 diagnostic: 0.00873623 D1 diagnostic: 0.01889634 Total CPU time for triples: 1529.63 sec RESULTS ======= Reference energy -456.404841760238 CCSD singlet pair energy -0.369330692935 CCSD triplet pair energy -0.173258207203 CCSD correlation energy -0.542589285015 Triples (T) contribution -0.016808540781 Total correlation energy -0.559397825796 CCSD total energy -456.947431045253 CCSD[T] energy -456.964776501374 CCSD-T energy -456.963934488827 !CCSD(T) total energy -456.964239586034 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 170.21 7.09 177.30 178.81 CCSD iterations 610.91 11.31 622.22 623.79 Triples 1529.63 7.17 1536.80 1537.96 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 9688357 Max. memory used in ccsd: 12523913 Max. memory used in cckext: 8732062 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1122.32 500 610 700 900 950 970 1013 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 23 266.21 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 700 2100 1013 5100 9000 BASIS BASIS BASIS BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA 9001 5000 2101 CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 32718.10 2310.83 102.73 98.41 0.55 700.61 796.92 2159.11 84.80 90.72 0.56 REAL TIME * 43313.45 SEC DISK USED * 166.96 GB SF USED * 1.40 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(13) = -456.96423959 AU SETTING CORRECT(13) = -0.00054570 AU SETTING FINAL_CORRECT(13) = -456.96478528 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 14.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.725 MB (compressed) written to integral file ( 40.7%) Node minimum: 9548.333 MB, node maximum: 10578.035 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 554.98 SEC, REAL TIME: 655.24 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 150328 RECORDS. CPU TIME: 74.15 SEC, REAL TIME: 627.69 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 18 263.07 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 9001 700 BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 33525.68 807.55 2310.83 102.73 98.41 0.55 700.61 796.92 2159.11 84.80 90.72 REAL TIME * 44802.48 SEC DISK USED * 167.17 GB SF USED * 1.40 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 19 269.72 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 9001 700 2100 BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 34245.96 720.28 807.55 2310.83 102.73 98.41 0.55 700.61 796.92 2159.11 84.80 REAL TIME * 45606.65 SEC DISK USED * 167.17 GB SF USED * 1.40 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(14) = -456.40538749 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 19 272.17 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 9001 700 2100 BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 34246.44 0.48 720.28 807.55 2310.83 102.73 98.41 0.55 700.61 796.92 2159.11 REAL TIME * 45607.63 SEC DISK USED * 167.17 GB SF USED * 1.40 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O1 H11 H12 O5 H51 H52 MOs in active region: 2.1 6.1 9.1 10.1 13.1 20.1 21.1 23.1 25.1 29.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000040000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.53085006 Mulliken net orbital population of active AOs = 10.58987532 Mulliken net opbital population on environment AOs = 10.94097474 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 104 105 101-120 106 108 109 123 139 140 141 142 146 147 148 149 150 151 159 161 162 163 164 165 121-140 172 173 174 186 188 189 190 191 192 196 197 198 199 200 201 212 213 231 232 233 141-160 234 240 241 242 243 254 255 256 257 261 262 263 264 265 266 272 274 276 278 280 161-180 281 282 283 284 288 289 290 291 292 293 305 307 308 324 325 326 333 334 335 342 181-200 346 347 348 356 357 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 201-220 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 221-240 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 241-260 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 261-280 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 462 464 465 281-300 466 467 468 472 473 474 475 476 477 488 489 490 491 507 508 509 510 515 516 517 301-311 518 519 525 529 530 531 532 533 540 541 542 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 104 105 101-120 106 107 108 109 120 121 122 123 124 139 140 141 142 146 147 148 149 150 151 157 121-140 158 159 160 161 162 163 164 165 172 173 174 186 188 189 190 191 192 196 197 198 141-160 199 200 201 212 213 214 215 216 231 232 233 234 238 239 240 241 242 243 254 255 161-180 256 257 261 262 263 264 265 266 272 273 274 275 276 278 280 281 282 283 284 288 181-200 289 290 291 292 293 304 305 306 307 308 324 325 326 333 334 335 341 342 343 344 201-220 345 346 347 348 356 357 358 369 370 371 372 373 374 375 376 377 378 379 380 381 221-240 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 241-260 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 261-280 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 281-300 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 462 301-320 464 465 466 467 468 472 473 474 475 476 477 488 489 490 491 492 507 508 509 510 321-338 514 515 516 517 518 519 525 526 527 528 529 530 531 532 533 540 541 542 Number of functions is being trimmed from 552 to 338 Trimmed basis set is: Basis set: RE-BASIS Basis size: 338 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 4 p 7.749000 0.099740 0.000000 4 p 2.280000 0.310492 0.000000 4 p 0.715600 0.491026 0.000000 4 p 0.214000 0.336337 1.000000 4 p 0.059740 1.000000 4 d 0.214000 0.577350 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 0.102000 1.000000 7 s 15330.000000 -0.000115 0.000000 7 s 2299.000000 -0.000895 0.000000 7 s 522.400000 -0.004636 0.000000 7 s 147.300000 -0.018724 0.000000 7 s 47.550000 -0.058463 0.000000 7 s 16.760000 -0.136463 0.000000 7 s 6.207000 -0.175740 0.000000 7 s 1.752000 0.160934 0.000000 7 s 0.688200 0.603418 0.000000 7 s 0.238400 0.378765 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 7 p 7.749000 0.099740 0.000000 7 p 2.280000 0.310492 0.000000 7 p 0.715600 0.491026 0.000000 7 p 0.214000 0.336337 1.000000 7 p 0.059740 1.000000 7 d 0.214000 0.577350 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 0.247000 0.577350 10 s 15330.000000 -0.000115 0.000000 10 s 2299.000000 -0.000895 0.000000 10 s 522.400000 -0.004636 0.000000 10 s 147.300000 -0.018724 0.000000 10 s 47.550000 -0.058463 0.000000 10 s 16.760000 -0.136463 0.000000 10 s 6.207000 -0.175740 0.000000 10 s 1.752000 0.160934 0.000000 10 s 0.688200 0.603418 0.000000 10 s 0.238400 0.378765 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 10 p 7.749000 0.099740 0.000000 10 p 2.280000 0.310492 0.000000 10 p 0.715600 0.491026 0.000000 10 p 0.214000 0.336337 1.000000 10 p 0.059740 1.000000 10 d 0.214000 0.577350 11 s 33.870000 0.000000 0.000000 11 s 5.095000 0.000000 0.000000 11 s 1.159000 0.000000 0.000000 11 s 0.325800 1.000000 0.000000 11 s 0.102700 0.000000 1.000000 11 s 0.025260 1.000000 11 p 0.102000 1.000000 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 p 0.102000 1.000000 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 -0.000115 0.000000 16 s 2299.000000 -0.000895 0.000000 16 s 522.400000 -0.004636 0.000000 16 s 147.300000 -0.018724 0.000000 16 s 47.550000 -0.058463 0.000000 16 s 16.760000 -0.136463 0.000000 16 s 6.207000 -0.175740 0.000000 16 s 1.752000 0.160934 0.000000 16 s 0.688200 0.603418 0.000000 16 s 0.238400 0.378765 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 16 p 7.749000 0.099740 0.000000 16 p 2.280000 0.310492 0.000000 16 p 0.715600 0.491026 0.000000 16 p 0.214000 0.336337 1.000000 16 p 0.059740 1.000000 16 d 0.214000 0.577350 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 0.102000 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 489 NUMBER OF SYMMETRY AOS: 455 NUMBER OF CONTRACTIONS: 338 ( 338A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.443E-04 0.641E-04 0.974E-04 0.101E-03 0.138E-03 0.149E-03 0.169E-03 0.174E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 7327.973 MB (compressed) written to integral file ( 51.9%) Node minimum: 1754.530 MB, node maximum: 1964.245 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 410268012. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 13 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 1764195895. AND WROTE 393552261. INTEGRALS IN 1134 RECORDS. CPU TIME: 62.69 SEC, REAL TIME: 74.00 SEC SORT2 READ 1574649931. AND WROTE 1641157986. INTEGRALS IN 26772 RECORDS. CPU TIME: 11.23 SEC, REAL TIME: 26.58 SEC Node minimum: 410268012. Node maximum: 410310981. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -272.31669514201974 31.707591980191008 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 489 NUMBER OF SYMMETRY AOS: 455 NUMBER OF CONTRACTIONS: 338 ( 338A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.443E-04 0.641E-04 0.974E-04 0.101E-03 0.138E-03 0.149E-03 0.169E-03 0.174E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 7328.236 MB (compressed) written to integral file ( 51.9%) Node minimum: 1746.141 MB, node maximum: 1940.128 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 410268012. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 13 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 1764195895. AND WROTE 393552261. INTEGRALS IN 1134 RECORDS. CPU TIME: 61.61 SEC, REAL TIME: 73.88 SEC SORT2 READ 1574649931. AND WROTE 1641157986. INTEGRALS IN 26644 RECORDS. CPU TIME: 12.78 SEC, REAL TIME: 25.49 SEC Node minimum: 410268012. Node maximum: 410310981. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 11.62 500 610 700 900 950 970 1014 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 23 285.09 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 700 2100 1014 5100 BASIS BASIS BASIS BASIS BASIS BASIS GEOM RHF BASIS EMBED MO 9000 9001 5000 POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 34556.14 107.46 0.48 720.28 807.55 2310.83 102.73 98.41 0.55 700.61 796.92 REAL TIME * 45990.99 SEC DISK USED * 167.17 GB SF USED * 1.40 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.23123979 175.708143 0.39852 -1.07020 0.56629 0 start 2 0.000D+00 0.704D-02 -456.39186878 180.295748 -0.11486 0.23554 0.65498 1 diag 3 0.814D-02 0.229D-02 -456.40257501 177.597821 -0.14672 0.21440 0.61680 2 diag 4 0.160D-02 0.100D-02 -456.40478015 178.451426 -0.14451 0.26260 0.62787 3 diag 5 0.499D-03 0.977D-04 -456.40484609 178.433226 -0.15035 0.27803 0.62843 4 diag 6 0.918D-04 0.294D-04 -456.40485420 178.438574 -0.15060 0.28229 0.62941 5 diag 7 0.326D-04 0.758D-05 -456.40485473 178.436256 -0.15061 0.28284 0.62981 6 diag 8 0.824D-05 0.140D-05 -456.40485473 178.436567 -0.15053 0.28277 0.62990 7 orth 9 0.160D-05 0.322D-06 -456.40485473 178.436611 -0.15053 0.28275 0.62991 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.404854728051 Nuclear energy -272.31669514 One-electron energy -273.30646509 Two-electron energy 89.21830559 Projector correction -0.9304E-07 Virial quotient -3.00449597 !RHF STATE 1.1 Dipole moment -0.15053130 0.28274735 0.62990707 Dipole moment /Debye -0.38258735 0.71862501 1.60095920 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.573986 -20.543558 -1.358635 -1.331184 -0.724054 -0.691129 -0.610015 -0.570533 -0.531489 -0.500344 11.1 12.1 0.022879 0.037721 HOMO 10.1 -0.500344 = -13.6151eV LUMO 11.1 0.022879 = 0.6226eV LUMO-HOMO 0.523224 = 14.2376eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 11.62 500 610 700 900 950 970 1014 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 24 287.49 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 700 2100 1014 5100 BASIS BASIS BASIS BASIS BASIS BASIS GEOM RHF BASIS EMBED MO 9000 9001 5000 2101 POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 34639.84 83.70 107.46 0.48 720.28 807.55 2310.83 102.73 98.41 0.55 700.61 REAL TIME * 46080.51 SEC DISK USED * 167.17 GB SF USED * 1.40 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(14) = -456.40485473 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 328 ( 328 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 2624 Number of doubly external CSFs: 3444000 Total number of CSFs: 3446625 Length of J-op integral file: 0.00 MB Length of K-op integral file: 7.87 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 380.88 Mwords without degradation in triples Integral transformation finished. Total CPU: 182.31 sec, npass= 1 Memory used: 183.69 MW Reference energy: -456.40485463 MP2 singlet pair energy: -0.33905013 MP2 triplet pair energy: -0.19460683 MP2 correlation energy: -0.53365696 MP2 total energy: -456.93851159 SCS-MP2 correlation energy: -0.52794885 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93280348 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12313421 -0.54192266 -456.94677729 -0.00826569 0.00209551 0.14D-02 0.18D-02 1 1 263.20 81.11 2 1.12976389 -0.54250504 -456.94735967 -0.00058238 -0.00901480 0.17D-04 0.20D-03 2 2 346.05 82.76 3 1.13203305 -0.54262488 -456.94747951 -0.00011984 -0.00163020 0.13D-04 0.88D-05 3 3 440.68 87.26 4 1.13272161 -0.54262046 -456.94747508 0.00000443 -0.00034695 0.60D-06 0.83D-06 4 4 542.67 91.36 5 1.13284986 -0.54261576 -456.94747038 0.00000470 -0.00004745 0.18D-06 0.55D-07 5 5 626.05 90.14 6 1.13289077 -0.54261158 -456.94746621 0.00000418 -0.00000981 0.18D-07 0.43D-08 6 6 707.07 88.95 7 1.13289851 -0.54261133 -456.94746596 0.00000025 -0.00000077 0.21D-08 0.84D-09 6 1 787.78 88.06 8 1.13290010 -0.54261129 -456.94746591 0.00000005 0.00000042 0.44D-09 0.13D-09 6 3 870.25 87.60 Norm of t1 vector: 0.04942055 S-energy: -0.00000039 T1 diagnostic: 0.00873640 D1 diagnostic: 0.01889758 Total CPU time for triples: 1588.70 sec RESULTS ======= Reference energy -456.404854627158 CCSD singlet pair energy -0.369349984144 CCSD triplet pair energy -0.173260908218 CCSD correlation energy -0.542611285310 Triples (T) contribution -0.016809820487 Total correlation energy -0.559421105797 CCSD total energy -456.947465912468 CCSD[T] energy -456.964812643348 CCSD-T energy -456.963970676065 !CCSD(T) total energy -456.964275732955 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 183.19 7.30 190.49 191.47 CCSD iterations 687.17 12.90 700.07 701.05 Triples 1588.70 6.50 1595.20 1596.47 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 10141081 Max. memory used in ccsd: 13111881 Max. memory used in cckext: 9129686 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1195.60 500 610 700 900 950 970 1014 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 24 287.49 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 700 2100 1014 5100 BASIS BASIS BASIS BASIS BASIS BASIS GEOM RHF BASIS EMBED MO 9000 9001 5000 2101 POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 37098.98 2459.12 83.70 107.46 0.48 720.28 807.55 2310.83 102.73 98.41 0.55 REAL TIME * 48570.18 SEC DISK USED * 167.28 GB SF USED * 1.49 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(14) = -456.96427573 AU SETTING CORRECT(14) = -0.00053276 AU SETTING FINAL_CORRECT(14) = -456.96480849 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 15.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40242.250 MB (compressed) written to integral file ( 40.7%) Node minimum: 9818.604 MB, node maximum: 10224.402 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 499.44 SEC, REAL TIME: 603.12 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 156012 RECORDS. CPU TIME: 67.91 SEC, REAL TIME: 642.50 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 19 284.21 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 9001 700 BASIS BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 37837.91 738.90 2459.12 83.70 107.46 0.48 720.28 807.55 2310.83 102.73 98.41 REAL TIME * 50013.53 SEC DISK USED * 167.57 GB SF USED * 1.49 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 20 290.86 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 9001 700 2100 BASIS BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 38562.07 724.16 738.90 2459.12 83.70 107.46 0.48 720.28 807.55 2310.83 102.73 REAL TIME * 50807.81 SEC DISK USED * 167.57 GB SF USED * 1.49 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(15) = -456.40538749 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 20 293.31 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 9001 700 2100 BASIS BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 38562.68 0.61 724.16 738.90 2459.12 83.70 107.46 0.48 720.28 807.55 2310.83 REAL TIME * 50808.88 SEC DISK USED * 167.57 GB SF USED * 1.49 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O1 H11 H12 O5 H51 H52 MOs in active region: 2.1 6.1 9.1 10.1 13.1 20.1 21.1 23.1 25.1 29.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000020000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.53085006 Mulliken net orbital population of active AOs = 10.58987532 Mulliken net opbital population on environment AOs = 10.94097474 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 104 105 101-120 106 107 108 109 121 122 123 124 139 140 141 142 146 147 148 149 150 151 158 159 121-140 161 162 163 164 165 169 171 172 173 174 186 188 189 190 191 192 196 197 198 199 141-160 200 201 209 212 213 214 215 216 231 232 233 234 238 240 241 242 243 254 255 256 161-180 257 260 261 262 263 264 265 266 272 274 276 278 280 281 282 283 284 288 289 290 181-200 291 292 293 304 305 307 308 323 324 325 326 333 334 335 342 346 347 348 356 357 201-220 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 221-240 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 241-260 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 261-280 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 281-300 449 450 451 452 453 454 455 456 457 458 459 460 462 464 465 466 467 468 472 473 301-320 474 475 476 477 488 489 490 491 492 507 508 509 510 513 515 516 517 518 519 525 321-332 527 529 530 531 532 533 537 538 540 541 542 548 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 104 105 101-120 106 107 108 109 120 121 122 123 124 139 140 141 142 146 147 148 149 150 151 157 121-140 158 159 160 161 162 163 164 165 169 170 171 172 173 174 186 188 189 190 191 192 141-160 196 197 198 199 200 201 207 208 209 210 211 212 213 214 215 216 231 232 233 234 161-180 238 239 240 241 242 243 254 255 256 257 258 259 260 261 262 263 264 265 266 272 181-200 273 274 275 276 278 280 281 282 283 284 288 289 290 291 292 293 304 305 306 307 201-220 308 323 324 325 326 333 334 335 341 342 343 344 345 346 347 348 356 357 358 369 221-240 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 241-260 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 261-280 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 281-300 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 301-320 450 451 452 453 454 455 456 457 458 459 460 462 464 465 466 467 468 472 473 474 321-340 475 476 477 488 489 490 491 492 507 508 509 510 511 512 513 514 515 516 517 518 341-360 519 525 526 527 528 529 530 531 532 533 537 538 539 540 541 542 548 549 550 551 361-361 552 Number of functions is being trimmed from 552 to 361 Trimmed basis set is: Basis set: RE-BASIS Basis size: 361 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 4 p 7.749000 0.099740 0.000000 4 p 2.280000 0.310492 0.000000 4 p 0.715600 0.491026 0.000000 4 p 0.214000 0.336337 1.000000 4 p 0.059740 1.000000 4 d 0.214000 0.577350 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 7 s 15330.000000 -0.000115 0.000000 7 s 2299.000000 -0.000895 0.000000 7 s 522.400000 -0.004636 0.000000 7 s 147.300000 -0.018724 0.000000 7 s 47.550000 -0.058463 0.000000 7 s 16.760000 -0.136463 0.000000 7 s 6.207000 -0.175740 0.000000 7 s 1.752000 0.160934 0.000000 7 s 0.688200 0.603418 0.000000 7 s 0.238400 0.378765 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 7 p 7.749000 0.099740 0.000000 7 p 2.280000 0.310492 0.000000 7 p 0.715600 0.491026 0.000000 7 p 0.214000 0.336337 1.000000 7 p 0.059740 1.000000 7 d 0.645000 0.577350 7 d 0.214000 0.577350 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 0.247000 0.577350 10 s 15330.000000 -0.000115 0.000000 10 s 2299.000000 -0.000895 0.000000 10 s 522.400000 -0.004636 0.000000 10 s 147.300000 -0.018724 0.000000 10 s 47.550000 -0.058463 0.000000 10 s 16.760000 -0.136463 0.000000 10 s 6.207000 -0.175740 0.000000 10 s 1.752000 0.160934 0.000000 10 s 0.688200 0.603418 0.000000 10 s 0.238400 0.378765 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 10 p 7.749000 0.099740 0.000000 10 p 2.280000 0.310492 0.000000 10 p 0.715600 0.491026 0.000000 10 p 0.214000 0.336337 1.000000 10 p 0.059740 1.000000 10 d 0.214000 0.577350 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 0.102000 1.000000 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 p 0.102000 1.000000 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 -0.000115 0.000000 16 s 2299.000000 -0.000895 0.000000 16 s 522.400000 -0.004636 0.000000 16 s 147.300000 -0.018724 0.000000 16 s 47.550000 -0.058463 0.000000 16 s 16.760000 -0.136463 0.000000 16 s 6.207000 -0.175740 0.000000 16 s 1.752000 0.160934 0.000000 16 s 0.688200 0.603418 0.000000 16 s 0.238400 0.378765 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 16 p 7.749000 0.099740 0.000000 16 p 2.280000 0.310492 0.000000 16 p 0.715600 0.491026 0.000000 16 p 0.214000 0.336337 1.000000 16 p 0.059740 1.000000 16 d 0.214000 0.577350 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 513 NUMBER OF SYMMETRY AOS: 477 NUMBER OF CONTRACTIONS: 361 ( 361A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.404E-04 0.597E-04 0.829E-04 0.976E-04 0.126E-03 0.135E-03 0.153E-03 0.165E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9397.338 MB (compressed) written to integral file ( 51.3%) Node minimum: 2289.304 MB, node maximum: 2416.706 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 533697120. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 17 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2288021227. AND WROTE 512349448. INTEGRALS IN 1475 RECORDS. CPU TIME: 81.31 SEC, REAL TIME: 98.46 SEC SORT2 READ 2050444117. AND WROTE 2134755811. INTEGRALS IN 36876 RECORDS. CPU TIME: 14.24 SEC, REAL TIME: 34.62 SEC Node minimum: 533664450. Node maximum: 533713456. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -272.31669514201974 31.707591980191008 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 513 NUMBER OF SYMMETRY AOS: 477 NUMBER OF CONTRACTIONS: 361 ( 361A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.404E-04 0.597E-04 0.829E-04 0.976E-04 0.126E-03 0.135E-03 0.153E-03 0.165E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 9397.600 MB (compressed) written to integral file ( 51.3%) Node minimum: 2171.339 MB, node maximum: 2564.817 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 533697120. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 17 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2288021227. AND WROTE 512349448. INTEGRALS IN 1475 RECORDS. CPU TIME: 82.04 SEC, REAL TIME: 97.57 SEC SORT2 READ 2050444117. AND WROTE 2134755811. INTEGRALS IN 35140 RECORDS. CPU TIME: 18.13 SEC, REAL TIME: 32.02 SEC Node minimum: 533664450. Node maximum: 533713456. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.21 500 610 700 900 950 970 1015 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 24 306.81 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 700 2100 1015 BASIS BASIS BASIS BASIS BASIS BASIS BASIS GEOM RHF BASIS 5100 9000 9001 5000 EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 38939.53 138.78 0.61 724.16 738.90 2459.12 83.70 107.46 0.48 720.28 807.55 REAL TIME * 51278.24 SEC DISK USED * 167.57 GB SF USED * 1.49 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.38571030 177.473001 0.02958 -0.08692 0.63854 0 start 2 0.000D+00 0.237D-02 -456.40337914 179.081207 -0.13487 0.25333 0.63895 1 diag 3 0.294D-02 0.804D-03 -456.40479160 178.168589 -0.14659 0.25553 0.62592 2 diag 4 0.522D-03 0.304D-03 -456.40503772 178.455533 -0.14806 0.27458 0.62975 3 diag 5 0.161D-03 0.450D-04 -456.40505002 178.433362 -0.15103 0.28096 0.62950 4 diag 6 0.400D-04 0.108D-04 -456.40505114 178.435355 -0.15113 0.28260 0.62985 5 diag 7 0.115D-04 0.262D-05 -456.40505123 178.434981 -0.15112 0.28284 0.63002 6 diag 8 0.262D-05 0.463D-06 -456.40505121 178.435017 -0.15109 0.28284 0.63004 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.405051213329 Nuclear energy -272.31669514 One-electron energy -273.30586474 Two-electron energy 89.21750852 Projector correction 0.1461E-06 Virial quotient -3.00450039 !RHF STATE 1.1 Dipole moment -0.15109434 0.28283507 0.63004254 Dipole moment /Debye -0.38401835 0.71884797 1.60130353 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.574045 -20.543632 -1.358669 -1.331233 -0.724091 -0.691179 -0.610053 -0.570589 -0.531528 -0.500404 11.1 12.1 0.022816 0.037640 HOMO 10.1 -0.500404 = -13.6167eV LUMO 11.1 0.022816 = 0.6209eV LUMO-HOMO 0.523220 = 14.2375eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.21 500 610 700 900 950 970 1015 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 25 309.54 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 700 2100 1015 BASIS BASIS BASIS BASIS BASIS BASIS BASIS GEOM RHF BASIS 5100 9000 9001 5000 2101 EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 39031.08 91.54 138.78 0.61 724.16 738.90 2459.12 83.70 107.46 0.48 720.28 REAL TIME * 51377.98 SEC DISK USED * 167.57 GB SF USED * 1.49 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(15) = -456.40505121 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 351 ( 351 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 2808 Number of doubly external CSFs: 3943836 Total number of CSFs: 3946645 Length of J-op integral file: 0.00 MB Length of K-op integral file: 8.95 MB Length of 3-ext integral record: 0.00 MB Integral transformation finished. Total CPU: 229.60 sec, npass= 1 Memory used: 223.01 MW Reference energy: -456.40505136 MP2 singlet pair energy: -0.33914779 MP2 triplet pair energy: -0.19462912 MP2 correlation energy: -0.53377691 MP2 total energy: -456.93882827 SCS-MP2 correlation energy: -0.52807992 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93313128 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12314802 -0.54202993 -456.94708129 -0.00825302 0.00211193 0.14D-02 0.18D-02 1 1 333.93 104.72 2 1.12977812 -0.54261162 -456.94766298 -0.00058170 -0.00901540 0.17D-04 0.20D-03 2 2 438.83 105.84 3 1.13204806 -0.54273145 -456.94778281 -0.00011982 -0.00163193 0.13D-04 0.88D-05 3 3 545.00 106.60 4 1.13273641 -0.54272709 -456.94777845 0.00000436 -0.00034675 0.61D-06 0.84D-06 4 4 651.34 107.11 5 1.13286627 -0.54272236 -456.94777372 0.00000473 -0.00004833 0.18D-06 0.56D-07 5 5 759.18 107.66 6 1.13290730 -0.54271818 -456.94776955 0.00000417 -0.00000982 0.18D-07 0.43D-08 6 6 882.04 110.55 7 1.13291511 -0.54271792 -456.94776928 0.00000026 -0.00000077 0.22D-08 0.86D-09 6 1 990.80 110.66 8 1.13291674 -0.54271787 -456.94776923 0.00000005 0.00000038 0.45D-09 0.13D-09 6 3 1095.99 110.29 Norm of t1 vector: 0.04942607 S-energy: -0.00000040 T1 diagnostic: 0.00873738 D1 diagnostic: 0.01890315 Total CPU time for triples: 2119.61 sec RESULTS ======= Reference energy -456.405051360437 CCSD singlet pair energy -0.369441141367 CCSD triplet pair energy -0.173276328503 CCSD correlation energy -0.542717872728 Triples (T) contribution -0.016817406847 Total correlation energy -0.559535279575 CCSD total energy -456.947769233165 CCSD[T] energy -456.965123646444 CCSD-T energy -456.964281669303 !CCSD(T) total energy -456.964586640012 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 230.58 8.78 239.36 241.10 CCSD iterations 865.54 15.86 881.40 882.66 Triples 2119.61 6.45 2126.06 2128.21 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 11562157 Max. memory used in ccsd: 14957633 Max. memory used in cckext: 10379812 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1458.39 500 610 700 900 950 970 1015 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 25 309.54 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 700 2100 1015 BASIS BASIS BASIS BASIS BASIS BASIS BASIS GEOM RHF BASIS 5100 9000 9001 5000 2101 EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 42246.87 3215.80 91.54 138.78 0.61 724.16 738.90 2459.12 83.70 107.46 0.48 REAL TIME * 54630.65 SEC DISK USED * 167.91 GB SF USED * 1.79 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(15) = -456.96458664 AU SETTING CORRECT(15) = -0.00033627 AU SETTING FINAL_CORRECT(15) = -456.96492291 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 16.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9907.208 MB, node maximum: 10409.214 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 516.32 SEC, REAL TIME: 596.82 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 151760 RECORDS. CPU TIME: 114.56 SEC, REAL TIME: 645.03 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 20 305.81 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 9001 700 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 43050.19 803.22 3215.80 91.54 138.78 0.61 724.16 738.90 2459.12 83.70 107.46 REAL TIME * 56071.46 SEC DISK USED * 168.84 GB SF USED * 1.79 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 21 312.46 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 9001 700 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM 2100 RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 43755.19 704.99 803.22 3215.80 91.54 138.78 0.61 724.16 738.90 2459.12 83.70 REAL TIME * 56849.30 SEC DISK USED * 168.84 GB SF USED * 1.79 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(16) = -456.40538749 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 21 314.91 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 9001 700 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E GEOM 2100 RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 43755.78 0.59 704.99 803.22 3215.80 91.54 138.78 0.61 724.16 738.90 2459.12 REAL TIME * 56850.40 SEC DISK USED * 168.84 GB SF USED * 1.79 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O1 H11 H12 O5 H51 H52 MOs in active region: 2.1 6.1 9.1 10.1 13.1 20.1 21.1 23.1 25.1 29.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000010000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.53085006 Mulliken net orbital population of active AOs = 10.58987532 Mulliken net opbital population on environment AOs = 10.94097474 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 104 105 101-120 106 107 108 109 120 121 122 123 124 139 140 141 142 146 147 148 149 150 151 157 121-140 158 159 161 162 163 164 165 169 170 171 172 173 174 183 184 186 188 189 190 191 141-160 192 196 197 198 199 200 201 207 209 210 212 213 214 215 216 231 232 233 234 238 161-180 239 240 241 242 243 254 255 256 257 260 261 262 263 264 265 266 267 272 274 275 181-200 276 278 280 281 282 283 284 288 289 290 291 292 293 304 305 307 308 323 324 325 201-220 326 331 333 334 335 341 342 343 344 346 347 348 349 356 357 358 369 370 371 372 221-240 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 241-260 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 261-280 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 281-300 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 301-320 453 454 455 456 457 458 459 460 462 464 465 466 467 468 469 472 473 474 475 476 321-340 477 483 486 488 489 490 491 492 507 508 509 510 513 514 515 516 517 518 519 520 341-357 525 526 527 528 529 530 531 532 533 537 538 539 540 541 542 548 552 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 104 105 101-120 106 107 108 109 120 121 122 123 124 139 140 141 142 146 147 148 149 150 151 157 121-140 158 159 160 161 162 163 164 165 169 170 171 172 173 174 180 181 182 183 184 186 141-160 188 189 190 191 192 196 197 198 199 200 201 207 208 209 210 211 212 213 214 215 161-180 216 231 232 233 234 238 239 240 241 242 243 254 255 256 257 258 259 260 261 262 181-200 263 264 265 266 267 268 269 270 271 272 273 274 275 276 278 280 281 282 283 284 201-220 288 289 290 291 292 293 304 305 306 307 308 323 324 325 326 330 331 332 333 334 221-240 335 341 342 343 344 345 346 347 348 349 356 357 358 369 370 371 372 373 374 375 241-260 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 261-280 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 281-300 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 301-320 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 321-340 456 457 458 459 460 462 464 465 466 467 468 469 470 471 472 473 474 475 476 477 341-360 483 484 485 486 487 488 489 490 491 492 507 508 509 510 511 512 513 514 515 516 361-380 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 537 538 539 381-388 540 541 542 548 549 550 551 552 Number of functions is being trimmed from 552 to 388 Trimmed basis set is: Basis set: RE-BASIS Basis size: 388 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 4 p 7.749000 0.099740 0.000000 4 p 2.280000 0.310492 0.000000 4 p 0.715600 0.491026 0.000000 4 p 0.214000 0.336337 1.000000 4 p 0.059740 1.000000 4 d 0.214000 0.577350 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 0.247000 0.577350 7 s 15330.000000 -0.000115 0.000000 7 s 2299.000000 -0.000895 0.000000 7 s 522.400000 -0.004636 0.000000 7 s 147.300000 -0.018724 0.000000 7 s 47.550000 -0.058463 0.000000 7 s 16.760000 -0.136463 0.000000 7 s 6.207000 -0.175740 0.000000 7 s 1.752000 0.160934 0.000000 7 s 0.688200 0.603418 0.000000 7 s 0.238400 0.378765 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 7 p 7.749000 0.099740 0.000000 7 p 2.280000 0.310492 0.000000 7 p 0.715600 0.491026 0.000000 7 p 0.214000 0.336337 1.000000 7 p 0.059740 1.000000 7 d 0.645000 0.577350 7 d 0.214000 0.577350 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 -0.000115 0.000000 10 s 2299.000000 -0.000895 0.000000 10 s 522.400000 -0.004636 0.000000 10 s 147.300000 -0.018724 0.000000 10 s 47.550000 -0.058463 0.000000 10 s 16.760000 -0.136463 0.000000 10 s 6.207000 -0.175740 0.000000 10 s 1.752000 0.160934 0.000000 10 s 0.688200 0.603418 0.000000 10 s 0.238400 0.378765 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 10 p 7.749000 0.099740 0.000000 10 p 2.280000 0.310492 0.000000 10 p 0.715600 0.491026 0.000000 10 p 0.214000 0.336337 1.000000 10 p 0.059740 1.000000 10 d 0.214000 0.577350 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 0.102000 1.000000 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 -0.000115 0.000000 16 s 2299.000000 -0.000895 0.000000 16 s 522.400000 -0.004636 0.000000 16 s 147.300000 -0.018724 0.000000 16 s 47.550000 -0.058463 0.000000 16 s 16.760000 -0.136463 0.000000 16 s 6.207000 -0.175740 0.000000 16 s 1.752000 0.160934 0.000000 16 s 0.688200 0.603418 0.000000 16 s 0.238400 0.378765 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 0.645000 0.577350 16 d 0.214000 0.577350 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 541 NUMBER OF SYMMETRY AOS: 501 NUMBER OF CONTRACTIONS: 388 ( 388A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.378E-04 0.502E-04 0.691E-04 0.871E-04 0.111E-03 0.123E-03 0.136E-03 0.156E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 12375.294 MB (compressed) written to integral file ( 50.7%) Node minimum: 3019.112 MB, node maximum: 3149.922 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 711889644. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 23 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 3049693535. AND WROTE 685292777. INTEGRALS IN 1971 RECORDS. CPU TIME: 110.33 SEC, REAL TIME: 131.28 SEC SORT2 READ 2741311918. AND WROTE 2847596311. INTEGRALS IN 48064 RECORDS. CPU TIME: 17.73 SEC, REAL TIME: 43.72 SEC Node minimum: 711870778. Node maximum: 711927378. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -272.31669514201974 31.707591980191008 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 541 NUMBER OF SYMMETRY AOS: 501 NUMBER OF CONTRACTIONS: 388 ( 388A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.378E-04 0.502E-04 0.691E-04 0.871E-04 0.111E-03 0.123E-03 0.136E-03 0.156E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 12375.294 MB (compressed) written to integral file ( 50.7%) Node minimum: 2760.114 MB, node maximum: 3432.514 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 711889644. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 23 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 3049693535. AND WROTE 685292777. INTEGRALS IN 1971 RECORDS. CPU TIME: 110.31 SEC, REAL TIME: 130.43 SEC SORT2 READ 2741311918. AND WROTE 2847596311. INTEGRALS IN 47992 RECORDS. CPU TIME: 17.40 SEC, REAL TIME: 41.94 SEC Node minimum: 711870778. Node maximum: 711927378. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.95 500 610 700 900 950 970 1016 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 25 329.14 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 700 2100 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS GEOM RHF 1016 5100 9000 9001 5000 BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 44219.63 176.30 0.59 704.99 803.22 3215.80 91.54 138.78 0.61 724.16 738.90 REAL TIME * 57435.10 SEC DISK USED * 168.84 GB SF USED * 1.79 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.39805755 177.677642 -0.07550 0.15608 0.63764 0 start 2 0.000D+00 0.158D-02 -456.40445185 178.906804 -0.14350 0.27297 0.63957 1 diag 3 0.168D-02 0.535D-03 -456.40506362 178.237781 -0.14920 0.27264 0.62702 2 diag 4 0.335D-03 0.203D-03 -456.40517346 178.443568 -0.14942 0.27996 0.63010 3 diag 5 0.976D-04 0.219D-04 -456.40517675 178.434156 -0.15057 0.28233 0.62973 4 diag 6 0.188D-04 0.471D-05 -456.40517698 178.434538 -0.15051 0.28278 0.62985 5 diag 7 0.422D-05 0.126D-05 -456.40517700 178.434358 -0.15049 0.28288 0.62992 6 diag 8 0.114D-05 0.215D-06 -456.40517700 178.434383 -0.15048 0.28288 0.62994 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.405177000775 Nuclear energy -272.31669514 One-electron energy -273.30567315 Two-electron energy 89.21719133 Projector correction -0.3841E-07 Virial quotient -3.00449844 !RHF STATE 1.1 Dipole moment -0.15048382 0.28287682 0.62993678 Dipole moment /Debye -0.38246668 0.71895407 1.60103472 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.574099 -20.543652 -1.358700 -1.331233 -0.724122 -0.691178 -0.610091 -0.570590 -0.531566 -0.500415 11.1 12.1 0.022597 0.034945 HOMO 10.1 -0.500415 = -13.6170eV LUMO 11.1 0.022597 = 0.6149eV LUMO-HOMO 0.523012 = 14.2319eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.95 500 610 700 900 950 970 1016 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 26 332.27 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 700 2100 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS GEOM RHF 1016 5100 9000 9001 5000 2101 BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 44352.20 132.57 176.30 0.59 704.99 803.22 3215.80 91.54 138.78 0.61 724.16 REAL TIME * 57578.61 SEC DISK USED * 168.84 GB SF USED * 1.79 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(16) = -456.40517700 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 378 ( 378 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 3024 Number of doubly external CSFs: 4573800 Total number of CSFs: 4576825 Length of J-op integral file: 0.00 MB Length of K-op integral file: 10.36 MB Length of 3-ext integral record: 0.00 MB For full I/O caching in triples, increase memory by 80.51 Mwords to 580.79 Mwords. Integral transformation finished. Total CPU: 323.56 sec, npass= 1 Memory used: 275.93 MW Reference energy: -456.40517696 MP2 singlet pair energy: -0.33923828 MP2 triplet pair energy: -0.19464508 MP2 correlation energy: -0.53388335 MP2 total energy: -456.93906032 SCS-MP2 correlation energy: -0.52819843 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93337539 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12315084 -0.54211772 -456.94729468 -0.00823436 0.00213551 0.14D-02 0.18D-02 1 1 462.62 139.65 2 1.12978061 -0.54269828 -456.94787524 -0.00058056 -0.00901560 0.17D-04 0.20D-03 2 2 600.40 139.96 3 1.13205163 -0.54281796 -456.94799492 -0.00011968 -0.00163464 0.13D-04 0.89D-05 3 3 738.91 140.27 4 1.13273945 -0.54281372 -456.94799068 0.00000424 -0.00034624 0.62D-06 0.84D-06 4 4 891.61 144.23 5 1.13287158 -0.54280893 -456.94798589 0.00000479 -0.00004961 0.18D-06 0.56D-07 5 5 1029.59 143.51 6 1.13291275 -0.54280476 -456.94798172 0.00000417 -0.00000981 0.19D-07 0.43D-08 6 6 1167.81 143.06 7 1.13292066 -0.54280449 -456.94798145 0.00000028 -0.00000078 0.22D-08 0.86D-09 6 1 1305.68 142.69 8 1.13292233 -0.54280443 -456.94798139 0.00000005 0.00000036 0.45D-09 0.13D-09 6 3 1454.79 143.81 Norm of t1 vector: 0.04943543 S-energy: -0.00000039 T1 diagnostic: 0.00873903 D1 diagnostic: 0.01890779 CPU time for triples: 1952.77 sec for i = 1 - 7 / 8 (~ 68.8 % done) CPU time for triples: 975.92 sec for i = 8 - 8 / 8 ( 100.0 % done) Total CPU time for triples: 2998.71 sec RESULTS ======= Reference energy -456.405176960928 CCSD singlet pair energy -0.369515123875 CCSD triplet pair energy -0.173288913567 CCSD correlation energy -0.542804431882 Triples (T) contribution -0.016823860243 Total correlation energy -0.559628292124 CCSD total energy -456.947981392809 CCSD[T] energy -456.965342413777 CCSD-T energy -456.964500311751 !CCSD(T) total energy -456.964805253052 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 324.82 10.55 335.37 339.21 CCSD iterations 1130.12 19.10 1149.22 1150.77 Triples 2998.71 8.92 3007.63 3011.00 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 13425081 Max. memory used in ccsd: 17378081 Max. memory used in cckext: 12014162 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1813.46 500 610 700 900 950 970 1016 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 26 332.27 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 700 2100 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS GEOM RHF 1016 5100 9000 9001 5000 2101 BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 48805.92 4453.71 132.57 176.30 0.59 704.99 803.22 3215.80 91.54 138.78 0.61 REAL TIME * 62080.96 SEC DISK USED * 169.29 GB SF USED * 2.20 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(16) = -456.96480525 AU SETTING CORRECT(16) = -0.00021049 AU SETTING FINAL_CORRECT(16) = -456.96501574 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 17.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9773.777 MB, node maximum: 10731.389 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 552.99 SEC, REAL TIME: 652.87 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 163748 RECORDS. CPU TIME: 186.21 SEC, REAL TIME: 610.04 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 21 327.98 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 9001 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E 700 GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 49717.42 911.48 4453.71 132.57 176.30 0.59 704.99 803.22 3215.80 91.54 138.78 REAL TIME * 63544.86 SEC DISK USED * 170.42 GB SF USED * 2.20 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 22 334.63 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 9001 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E 700 2100 GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 50495.01 777.58 911.48 4453.71 132.57 176.30 0.59 704.99 803.22 3215.80 91.54 REAL TIME * 64403.72 SEC DISK USED * 170.42 GB SF USED * 2.20 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(17) = -456.40538749 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 22 337.08 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 9001 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E 700 2100 GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 50495.57 0.55 777.58 911.48 4453.71 132.57 176.30 0.59 704.99 803.22 3215.80 REAL TIME * 64404.86 SEC DISK USED * 170.42 GB SF USED * 2.20 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O1 H11 H12 O5 H51 H52 MOs in active region: 2.1 6.1 9.1 10.1 13.1 20.1 21.1 23.1 25.1 29.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000007500 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.53085006 Mulliken net orbital population of active AOs = 10.58987532 Mulliken net opbital population on environment AOs = 10.94097474 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 104 105 101-120 106 107 108 109 120 121 122 123 124 139 140 141 142 144 146 147 148 149 150 151 121-140 157 158 159 160 161 162 163 164 165 169 170 171 172 173 174 180 181 183 184 186 141-160 188 189 190 191 192 196 197 198 199 200 201 207 209 210 211 212 213 214 215 216 161-180 231 232 233 234 238 239 240 241 242 243 249 254 255 256 257 260 261 262 263 264 181-200 265 266 267 272 273 274 275 276 278 280 281 282 283 284 288 289 290 291 292 293 201-220 302 303 304 305 307 308 323 324 325 326 330 331 333 334 335 341 342 343 344 346 221-240 347 348 349 354 356 357 358 369 370 371 372 373 374 375 376 377 378 379 380 381 241-260 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 261-280 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 281-300 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 301-320 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 462 321-340 464 465 466 467 468 469 472 473 474 475 476 477 483 486 488 489 490 491 492 507 341-360 508 509 510 513 514 515 516 517 518 519 520 525 526 527 528 529 530 531 532 533 361-368 537 538 539 540 541 542 548 552 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 104 105 101-120 106 107 108 109 120 121 122 123 124 139 140 141 142 143 144 145 146 147 148 149 121-140 150 151 157 158 159 160 161 162 163 164 165 169 170 171 172 173 174 180 181 182 141-160 183 184 186 188 189 190 191 192 196 197 198 199 200 201 207 208 209 210 211 212 161-180 213 214 215 216 231 232 233 234 238 239 240 241 242 243 249 250 251 252 253 254 181-200 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 201-220 275 276 278 280 281 282 283 284 288 289 290 291 292 293 299 300 301 302 303 304 221-240 305 306 307 308 323 324 325 326 330 331 332 333 334 335 341 342 343 344 345 346 241-260 347 348 349 353 354 355 356 357 358 369 370 371 372 373 374 375 376 377 378 379 261-280 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 281-300 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 301-320 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 321-340 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 341-360 460 462 464 465 466 467 468 469 470 471 472 473 474 475 476 477 483 484 485 486 361-380 487 488 489 490 491 492 507 508 509 510 511 512 513 514 515 516 517 518 519 520 381-400 521 522 523 524 525 526 527 528 529 530 531 532 533 537 538 539 540 541 542 548 401-404 549 550 551 552 Number of functions is being trimmed from 552 to 404 Trimmed basis set is: Basis set: RE-BASIS Basis size: 404 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 4 p 7.749000 0.099740 0.000000 4 p 2.280000 0.310492 0.000000 4 p 0.715600 0.491026 0.000000 4 p 0.214000 0.336337 1.000000 4 p 0.059740 1.000000 4 d 0.214000 0.577350 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 0.247000 0.577350 7 s 15330.000000 -0.000115 0.000000 7 s 2299.000000 -0.000895 0.000000 7 s 522.400000 -0.004636 0.000000 7 s 147.300000 -0.018724 0.000000 7 s 47.550000 -0.058463 0.000000 7 s 16.760000 -0.136463 0.000000 7 s 6.207000 -0.175740 0.000000 7 s 1.752000 0.160934 0.000000 7 s 0.688200 0.603418 0.000000 7 s 0.238400 0.378765 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 7 p 7.749000 0.099740 0.000000 7 p 2.280000 0.310492 0.000000 7 p 0.715600 0.491026 0.000000 7 p 0.214000 0.336337 1.000000 7 p 0.059740 1.000000 7 d 0.645000 0.577350 7 d 0.214000 0.577350 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 -0.000115 0.000000 10 s 2299.000000 -0.000895 0.000000 10 s 522.400000 -0.004636 0.000000 10 s 147.300000 -0.018724 0.000000 10 s 47.550000 -0.058463 0.000000 10 s 16.760000 -0.136463 0.000000 10 s 6.207000 -0.175740 0.000000 10 s 1.752000 0.160934 0.000000 10 s 0.688200 0.603418 0.000000 10 s 0.238400 0.378765 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 10 p 7.749000 0.099740 0.000000 10 p 2.280000 0.310492 0.000000 10 p 0.715600 0.491026 0.000000 10 p 0.214000 0.336337 1.000000 10 p 0.059740 1.000000 10 d 0.645000 0.577350 10 d 0.214000 0.577350 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 -0.000115 0.000000 16 s 2299.000000 -0.000895 0.000000 16 s 522.400000 -0.004636 0.000000 16 s 147.300000 -0.018724 0.000000 16 s 47.550000 -0.058463 0.000000 16 s 16.760000 -0.136463 0.000000 16 s 6.207000 -0.175740 0.000000 16 s 1.752000 0.160934 0.000000 16 s 0.688200 0.603418 0.000000 16 s 0.238400 0.378765 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 0.645000 0.577350 16 d 0.214000 0.577350 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 559 NUMBER OF SYMMETRY AOS: 517 NUMBER OF CONTRACTIONS: 404 ( 404A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.368E-04 0.472E-04 0.678E-04 0.821E-04 0.104E-03 0.116E-03 0.126E-03 0.149E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 14253.818 MB (compressed) written to integral file ( 49.8%) Node minimum: 3181.904 MB, node maximum: 4082.369 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 836609512. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 27 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 3576765713. AND WROTE 799996661. INTEGRALS IN 2302 RECORDS. CPU TIME: 136.05 SEC, REAL TIME: 160.56 SEC SORT2 READ 3200441490. AND WROTE 3346478955. INTEGRALS IN 62292 RECORDS. CPU TIME: 23.18 SEC, REAL TIME: 51.62 SEC Node minimum: 836589060. Node maximum: 836650418. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -272.31669514201974 31.707591980191008 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 559 NUMBER OF SYMMETRY AOS: 517 NUMBER OF CONTRACTIONS: 404 ( 404A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.368E-04 0.472E-04 0.678E-04 0.821E-04 0.104E-03 0.116E-03 0.126E-03 0.149E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 14254.080 MB (compressed) written to integral file ( 49.8%) Node minimum: 3010.200 MB, node maximum: 4053.533 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 836609512. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 27 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 3576765713. AND WROTE 799996661. INTEGRALS IN 2302 RECORDS. CPU TIME: 125.01 SEC, REAL TIME: 147.71 SEC SORT2 READ 3200441490. AND WROTE 3346478955. INTEGRALS IN 61852 RECORDS. CPU TIME: 20.35 SEC, REAL TIME: 51.31 SEC Node minimum: 836589060. Node maximum: 836650418. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.41 500 610 700 900 950 970 1017 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 26 351.77 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 700 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS GEOM 2100 1017 5100 9000 9001 5000 RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 51030.10 202.52 0.55 777.58 911.48 4453.71 132.57 176.30 0.59 704.99 803.22 REAL TIME * 65079.00 SEC DISK USED * 170.42 GB SF USED * 2.20 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.39915781 177.730643 -0.08742 0.19045 0.63419 0 start 2 0.000D+00 0.145D-02 -456.40462872 178.871319 -0.14457 0.27539 0.63858 1 diag 3 0.153D-02 0.485D-03 -456.40514686 178.247555 -0.14942 0.27466 0.62673 2 diag 4 0.301D-03 0.188D-03 -456.40524344 178.441898 -0.14954 0.28021 0.62994 3 diag 5 0.878D-04 0.195D-04 -456.40524617 178.433439 -0.15046 0.28193 0.62964 4 diag 6 0.163D-04 0.412D-05 -456.40524637 178.433706 -0.15038 0.28222 0.62977 5 diag 7 0.356D-05 0.110D-05 -456.40524635 178.433545 -0.15036 0.28229 0.62983 6 diag 8 0.997D-06 0.180D-06 -456.40524637 178.433567 -0.15036 0.28229 0.62984 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.405246374383 Nuclear energy -272.31669514 One-electron energy -273.30533469 Two-electron energy 89.21678358 Projector correction -0.1247E-06 Virial quotient -3.00450096 !RHF STATE 1.1 Dipole moment -0.15035621 0.28228718 0.62984363 Dipole moment /Debye -0.38214233 0.71745544 1.60079798 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.574122 -20.543693 -1.358718 -1.331257 -0.724141 -0.691201 -0.610110 -0.570616 -0.531584 -0.500443 11.1 12.1 0.022582 0.034821 HOMO 10.1 -0.500443 = -13.6177eV LUMO 11.1 0.022582 = 0.6145eV LUMO-HOMO 0.523025 = 14.2322eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.41 500 610 700 900 950 970 1017 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 27 355.15 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 700 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS GEOM 2100 1017 5100 9000 9001 5000 2101 RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 51183.45 153.35 202.52 0.55 777.58 911.48 4453.71 132.57 176.30 0.59 704.99 REAL TIME * 65243.53 SEC DISK USED * 170.42 GB SF USED * 2.20 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(17) = -456.40524637 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 394 ( 394 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 3152 Number of doubly external CSFs: 4969128 Total number of CSFs: 4972281 Length of J-op integral file: 0.00 MB Length of K-op integral file: 11.23 MB Length of 3-ext integral record: 0.00 MB For full I/O caching in triples, increase memory by 156.79 Mwords to 657.07 Mwords. Integral transformation finished. Total CPU: 354.47 sec, npass= 1 Memory used: 310.90 MW Reference energy: -456.40524624 MP2 singlet pair energy: -0.33928272 MP2 triplet pair energy: -0.19465499 MP2 correlation energy: -0.53393771 MP2 total energy: -456.93918395 SCS-MP2 correlation energy: -0.52825793 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93350417 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12315686 -0.54216620 -456.94741244 -0.00822849 0.00214279 0.14D-02 0.18D-02 1 1 522.22 168.97 2 1.12978696 -0.54274655 -456.94799279 -0.00058035 -0.00901596 0.17D-04 0.20D-03 2 2 681.71 165.89 3 1.13205838 -0.54286625 -456.94811249 -0.00011970 -0.00163526 0.13D-04 0.89D-05 3 3 839.22 164.02 4 1.13274619 -0.54286202 -456.94810826 0.00000423 -0.00034623 0.62D-06 0.84D-06 4 4 997.43 163.29 5 1.13287873 -0.54285722 -456.94810347 0.00000479 -0.00004983 0.18D-06 0.57D-07 5 5 1155.39 162.76 6 1.13291992 -0.54285306 -456.94809930 0.00000417 -0.00000981 0.19D-07 0.44D-08 6 6 1312.82 162.37 7 1.13292784 -0.54285278 -456.94809902 0.00000028 -0.00000077 0.22D-08 0.88D-09 6 1 1470.56 162.12 8 1.13292955 -0.54285272 -456.94809896 0.00000006 0.00000033 0.46D-09 0.13D-09 6 3 1627.32 161.81 Norm of t1 vector: 0.04943695 S-energy: -0.00000039 T1 diagnostic: 0.00873930 D1 diagnostic: 0.01890722 CPU time for triples: 2524.58 sec for i = 1 - 7 / 8 (~ 68.8 % done) CPU time for triples: 981.58 sec for i = 8 - 8 / 8 ( 100.0 % done) Total CPU time for triples: 3535.70 sec RESULTS ======= Reference energy -456.405246244342 CCSD singlet pair energy -0.369556848519 CCSD triplet pair energy -0.173295477797 CCSD correlation energy -0.542852718512 Triples (T) contribution -0.016827303451 Total correlation energy -0.559680021963 CCSD total energy -456.948098962855 CCSD[T] energy -456.965463473628 CCSD-T energy -456.964621364735 !CCSD(T) total energy -456.964926266305 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 355.80 12.23 368.03 371.56 CCSD iterations 1271.69 21.43 1293.12 1294.74 Triples 3535.70 8.77 3544.47 3548.43 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 14573113 Max. memory used in ccsd: 18869985 Max. memory used in cckext: 13020698 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2048.89 500 610 700 900 950 970 1017 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 27 355.15 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 700 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS GEOM 2100 1017 5100 9000 9001 5000 2101 RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 56346.72 5163.26 153.35 202.52 0.55 777.58 911.48 4453.71 132.57 176.30 0.59 REAL TIME * 70459.38 SEC DISK USED * 170.72 GB SF USED * 2.47 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(17) = -456.96492627 AU SETTING CORRECT(17) = -0.00014111 AU SETTING FINAL_CORRECT(17) = -456.96506738 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 18.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.725 MB (compressed) written to integral file ( 40.7%) Node minimum: 9568.780 MB, node maximum: 10410.525 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 545.23 SEC, REAL TIME: 628.49 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 153736 RECORDS. CPU TIME: 70.56 SEC, REAL TIME: 640.60 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 22 350.50 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 9001 700 CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 57136.90 790.16 5163.26 153.35 202.52 0.55 777.58 911.48 4453.71 132.57 176.30 REAL TIME * 71930.13 SEC DISK USED * 171.50 GB SF USED * 2.47 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 23 357.15 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 9001 700 2100 CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 57848.00 711.10 790.16 5163.26 153.35 202.52 0.55 777.58 911.48 4453.71 132.57 REAL TIME * 72719.23 SEC DISK USED * 171.50 GB SF USED * 2.47 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(18) = -456.40538749 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 23 359.60 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 9001 700 2100 CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 57848.65 0.65 711.10 790.16 5163.26 153.35 202.52 0.55 777.58 911.48 4453.71 REAL TIME * 72720.33 SEC DISK USED * 171.50 GB SF USED * 2.47 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O1 H11 H12 O5 H51 H52 MOs in active region: 2.1 6.1 9.1 10.1 13.1 20.1 21.1 23.1 25.1 29.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000005000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.53085006 Mulliken net orbital population of active AOs = 10.58987532 Mulliken net opbital population on environment AOs = 10.94097474 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 104 105 101-120 106 107 108 109 120 121 122 123 124 139 140 141 142 144 146 147 148 149 150 151 121-140 157 158 159 160 161 162 163 164 165 169 170 171 172 173 174 180 181 183 184 186 141-160 188 189 190 191 192 195 196 197 198 199 200 201 207 209 210 211 212 213 214 215 161-180 216 231 232 233 234 238 239 240 241 242 243 249 254 255 256 257 260 261 262 263 181-200 264 265 266 267 272 273 274 275 276 278 280 281 282 283 284 288 289 290 291 292 201-220 293 302 303 304 305 307 308 323 324 325 326 330 331 333 334 335 341 342 343 344 221-240 346 347 348 349 353 354 356 357 358 369 370 371 372 373 374 375 376 377 378 379 241-260 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 261-280 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 281-300 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 301-320 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 321-340 460 462 464 465 466 467 468 469 471 472 473 474 475 476 477 483 486 488 489 490 341-360 491 492 507 508 509 510 513 514 515 516 517 518 519 520 525 526 527 528 529 530 361-371 531 532 533 537 538 539 540 541 542 548 552 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 104 105 101-120 106 107 108 109 120 121 122 123 124 139 140 141 142 143 144 145 146 147 148 149 121-140 150 151 157 158 159 160 161 162 163 164 165 169 170 171 172 173 174 180 181 182 141-160 183 184 186 188 189 190 191 192 193 194 195 196 197 198 199 200 201 207 208 209 161-180 210 211 212 213 214 215 216 231 232 233 234 238 239 240 241 242 243 249 250 251 181-200 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 201-220 272 273 274 275 276 278 280 281 282 283 284 288 289 290 291 292 293 299 300 301 221-240 302 303 304 305 306 307 308 323 324 325 326 330 331 332 333 334 335 341 342 343 241-260 344 345 346 347 348 349 353 354 355 356 357 358 369 370 371 372 373 374 375 376 261-280 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 281-300 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 301-320 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 321-340 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 341-360 457 458 459 460 462 464 465 466 467 468 469 470 471 472 473 474 475 476 477 483 361-380 484 485 486 487 488 489 490 491 492 507 508 509 510 511 512 513 514 515 516 517 381-400 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 537 538 539 540 401-407 541 542 548 549 550 551 552 Number of functions is being trimmed from 552 to 407 Trimmed basis set is: Basis set: RE-BASIS Basis size: 407 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 4 p 7.749000 0.099740 0.000000 4 p 2.280000 0.310492 0.000000 4 p 0.715600 0.491026 0.000000 4 p 0.214000 0.336337 1.000000 4 p 0.059740 1.000000 4 d 0.214000 0.577350 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 0.247000 0.577350 7 s 15330.000000 -0.000115 0.000000 7 s 2299.000000 -0.000895 0.000000 7 s 522.400000 -0.004636 0.000000 7 s 147.300000 -0.018724 0.000000 7 s 47.550000 -0.058463 0.000000 7 s 16.760000 -0.136463 0.000000 7 s 6.207000 -0.175740 0.000000 7 s 1.752000 0.160934 0.000000 7 s 0.688200 0.603418 0.000000 7 s 0.238400 0.378765 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 0.645000 0.577350 7 d 0.214000 0.577350 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 -0.000115 0.000000 10 s 2299.000000 -0.000895 0.000000 10 s 522.400000 -0.004636 0.000000 10 s 147.300000 -0.018724 0.000000 10 s 47.550000 -0.058463 0.000000 10 s 16.760000 -0.136463 0.000000 10 s 6.207000 -0.175740 0.000000 10 s 1.752000 0.160934 0.000000 10 s 0.688200 0.603418 0.000000 10 s 0.238400 0.378765 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 10 p 7.749000 0.099740 0.000000 10 p 2.280000 0.310492 0.000000 10 p 0.715600 0.491026 0.000000 10 p 0.214000 0.336337 1.000000 10 p 0.059740 1.000000 10 d 0.645000 0.577350 10 d 0.214000 0.577350 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 -0.000115 0.000000 16 s 2299.000000 -0.000895 0.000000 16 s 522.400000 -0.004636 0.000000 16 s 147.300000 -0.018724 0.000000 16 s 47.550000 -0.058463 0.000000 16 s 16.760000 -0.136463 0.000000 16 s 6.207000 -0.175740 0.000000 16 s 1.752000 0.160934 0.000000 16 s 0.688200 0.603418 0.000000 16 s 0.238400 0.378765 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 0.645000 0.577350 16 d 0.214000 0.577350 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 559 NUMBER OF SYMMETRY AOS: 517 NUMBER OF CONTRACTIONS: 407 ( 407A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.365E-04 0.467E-04 0.676E-04 0.811E-04 0.999E-04 0.114E-03 0.125E-03 0.149E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 14644.150 MB (compressed) written to integral file ( 49.7%) Node minimum: 3520.594 MB, node maximum: 3770.941 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 861747612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 27 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 3684326030. AND WROTE 823637725. INTEGRALS IN 2370 RECORDS. CPU TIME: 136.56 SEC, REAL TIME: 160.83 SEC SORT2 READ 3295917071. AND WROTE 3446865906. INTEGRALS IN 55176 RECORDS. CPU TIME: 20.20 SEC, REAL TIME: 50.82 SEC Node minimum: 861685341. Node maximum: 861747612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -272.31669514201974 31.707591980191008 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 559 NUMBER OF SYMMETRY AOS: 517 NUMBER OF CONTRACTIONS: 407 ( 407A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.365E-04 0.467E-04 0.676E-04 0.811E-04 0.999E-04 0.114E-03 0.125E-03 0.149E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 14644.412 MB (compressed) written to integral file ( 49.7%) Node minimum: 3623.879 MB, node maximum: 3693.085 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 861747612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 27 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 3684326030. AND WROTE 823637725. INTEGRALS IN 2370 RECORDS. CPU TIME: 132.50 SEC, REAL TIME: 155.62 SEC SORT2 READ 3295917071. AND WROTE 3446865906. INTEGRALS IN 56148 RECORDS. CPU TIME: 22.97 SEC, REAL TIME: 54.62 SEC Node minimum: 861685341. Node maximum: 861747612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.49 500 610 700 900 950 970 1018 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 27 374.38 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 700 2100 1018 5100 9000 9001 5000 GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 58389.78 212.55 0.65 711.10 790.16 5163.26 153.35 202.52 0.55 777.58 911.48 REAL TIME * 73404.12 SEC DISK USED * 171.50 GB SF USED * 2.47 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.39940155 177.733977 -0.08164 0.18886 0.62374 0 start 2 0.000D+00 0.143D-02 -456.40464658 178.868079 -0.14405 0.27468 0.63730 1 diag 3 0.133D-02 0.479D-03 -456.40515158 178.249832 -0.14904 0.27453 0.62608 2 diag 4 0.294D-03 0.184D-03 -456.40524506 178.441495 -0.14940 0.28009 0.62967 3 diag 5 0.860D-04 0.187D-04 -456.40524760 178.433465 -0.15043 0.28189 0.62961 4 diag 6 0.156D-04 0.397D-05 -456.40524777 178.433699 -0.15038 0.28221 0.62977 5 diag 7 0.345D-05 0.106D-05 -456.40524778 178.433547 -0.15036 0.28229 0.62983 6 diag 8 0.970D-06 0.171D-06 -456.40524778 178.433569 -0.15036 0.28229 0.62985 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.405247784004 Nuclear energy -272.31669514 One-electron energy -273.30533704 Two-electron energy 89.21678437 Projector correction 0.2853E-07 Virial quotient -3.00449977 !RHF STATE 1.1 Dipole moment -0.15035612 0.28228858 0.62984770 Dipole moment /Debye -0.38214211 0.71745901 1.60080831 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.574122 -20.543693 -1.358718 -1.331257 -0.724141 -0.691201 -0.610110 -0.570616 -0.531584 -0.500443 11.1 12.1 0.022571 0.034820 HOMO 10.1 -0.500443 = -13.6178eV LUMO 11.1 0.022571 = 0.6142eV LUMO-HOMO 0.523015 = 14.2319eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.49 500 610 700 900 950 970 1018 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 28 377.81 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 700 2100 1018 5100 9000 9001 5000 2101 GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 58545.19 155.41 212.55 0.65 711.10 790.16 5163.26 153.35 202.52 0.55 777.58 REAL TIME * 73572.06 SEC DISK USED * 171.50 GB SF USED * 2.47 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(18) = -456.40524778 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 397 ( 397 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 3176 Number of doubly external CSFs: 5045076 Total number of CSFs: 5048253 Length of J-op integral file: 0.00 MB Length of K-op integral file: 11.37 MB Length of 3-ext integral record: 0.00 MB For full I/O caching in triples, increase memory by 171.60 Mwords to 671.88 Mwords. Integral transformation finished. Total CPU: 369.43 sec, npass= 1 Memory used: 317.75 MW Reference energy: -456.40524781 MP2 singlet pair energy: -0.33928806 MP2 triplet pair energy: -0.19465583 MP2 correlation energy: -0.53394389 MP2 total energy: -456.93919170 SCS-MP2 correlation energy: -0.52826485 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93351267 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12315730 -0.54217181 -456.94741963 -0.00822792 0.00214353 0.14D-02 0.18D-02 1 1 530.32 161.34 2 1.12978740 -0.54275214 -456.94799996 -0.00058033 -0.00901599 0.17D-04 0.20D-03 2 2 692.12 162.91 3 1.13205883 -0.54287184 -456.94811965 -0.00011970 -0.00163535 0.13D-04 0.89D-05 3 3 859.43 165.56 4 1.13274657 -0.54286761 -456.94811543 0.00000423 -0.00034619 0.63D-06 0.84D-06 4 4 1026.35 166.78 5 1.13287923 -0.54286282 -456.94811063 0.00000480 -0.00004990 0.18D-06 0.57D-07 5 5 1192.88 167.56 6 1.13292043 -0.54285865 -456.94810647 0.00000417 -0.00000981 0.19D-07 0.44D-08 6 6 1359.31 167.94 7 1.13292835 -0.54285837 -456.94810618 0.00000028 -0.00000077 0.22D-08 0.88D-09 6 1 1528.18 168.58 8 1.13293007 -0.54285831 -456.94810613 0.00000006 0.00000032 0.46D-09 0.13D-09 6 3 1696.13 168.98 Norm of t1 vector: 0.04943693 S-energy: -0.00000039 T1 diagnostic: 0.00873930 D1 diagnostic: 0.01890735 CPU time for triples: 2392.66 sec for i = 1 - 7 / 8 (~ 68.8 % done) CPU time for triples: 1194.87 sec for i = 8 - 8 / 8 ( 100.0 % done) Total CPU time for triples: 3646.14 sec RESULTS ======= Reference energy -456.405247812922 CCSD singlet pair energy -0.369561727583 CCSD triplet pair energy -0.173296190105 CCSD correlation energy -0.542858312147 Triples (T) contribution -0.016827680682 Total correlation energy -0.559685992829 CCSD total energy -456.948106125070 CCSD[T] energy -456.965471014358 CCSD-T energy -456.964628909198 !CCSD(T) total energy -456.964933805752 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 370.77 12.26 383.03 387.17 CCSD iterations 1325.54 24.21 1349.75 1352.14 Triples 3646.14 10.12 3656.26 3662.10 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 14756949 Max. memory used in ccsd: 19108857 Max. memory used in cckext: 13182807 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2095.08 500 610 700 900 950 970 1018 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 28 377.81 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 700 2100 1018 5100 9000 9001 5000 2101 GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 63887.71 5342.52 155.41 212.55 0.65 711.10 790.16 5163.26 153.35 202.52 0.55 REAL TIME * 78974.65 SEC DISK USED * 171.58 GB SF USED * 2.53 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(18) = -456.96493381 AU SETTING CORRECT(18) = -0.00013970 AU SETTING FINAL_CORRECT(18) = -456.96507351 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 19.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9848.488 MB, node maximum: 10561.782 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 560.94 SEC, REAL TIME: 642.55 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 161160 RECORDS. CPU TIME: 85.35 SEC, REAL TIME: 725.10 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 23 373.09 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 9001 700 BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 64705.05 817.31 5342.52 155.41 212.55 0.65 711.10 790.16 5163.26 153.35 202.52 REAL TIME * 80541.68 SEC DISK USED * 171.78 GB SF USED * 2.53 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 24 379.74 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 9001 700 2100 BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 65393.55 688.46 817.31 5342.52 155.41 212.55 0.65 711.10 790.16 5163.26 153.35 REAL TIME * 81305.37 SEC DISK USED * 171.78 GB SF USED * 2.53 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(19) = -456.40538749 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 24 382.19 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 9001 700 2100 BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 65394.07 0.52 688.46 817.31 5342.52 155.41 212.55 0.65 711.10 790.16 5163.26 REAL TIME * 81306.04 SEC DISK USED * 171.78 GB SF USED * 2.53 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O1 H11 H12 O5 H51 H52 MOs in active region: 2.1 6.1 9.1 10.1 13.1 20.1 21.1 23.1 25.1 29.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000002500 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.53085006 Mulliken net orbital population of active AOs = 10.58987532 Mulliken net opbital population on environment AOs = 10.94097474 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 104 105 101-120 106 107 108 109 115 119 120 121 122 123 124 139 140 141 142 144 145 146 147 148 121-140 149 150 151 155 156 157 158 159 160 161 162 163 164 165 169 170 171 172 173 174 141-160 180 181 182 183 184 185 186 188 189 190 191 192 193 195 196 197 198 199 200 201 161-180 207 209 210 211 212 213 214 215 216 226 231 232 233 234 238 239 240 241 242 243 181-200 249 251 254 255 256 257 260 261 262 263 264 265 266 267 272 273 274 275 276 278 201-220 280 281 282 283 284 286 288 289 290 291 292 293 300 302 303 304 305 306 307 308 221-240 323 324 325 326 330 331 333 334 335 341 342 343 344 345 346 347 348 349 353 354 241-260 356 357 358 364 365 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 261-280 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 281-300 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 301-320 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 321-340 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 462 464 465 341-360 466 467 468 469 471 472 473 474 475 476 477 483 485 486 487 488 489 490 491 492 361-380 500 503 505 507 508 509 510 513 514 515 516 517 518 519 520 524 525 526 527 528 381-395 529 530 531 532 533 537 538 539 540 541 542 548 549 551 552 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 104 105 101-120 106 107 108 109 115 116 117 118 119 120 121 122 123 124 139 140 141 142 143 144 121-140 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 141-160 165 169 170 171 172 173 174 180 181 182 183 184 185 186 188 189 190 191 192 193 161-180 194 195 196 197 198 199 200 201 207 208 209 210 211 212 213 214 215 216 224 225 181-200 226 227 228 229 230 231 232 233 234 238 239 240 241 242 243 249 250 251 252 253 201-220 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 221-240 274 275 276 278 280 281 282 283 284 285 286 287 288 289 290 291 292 293 299 300 241-260 301 302 303 304 305 306 307 308 323 324 325 326 330 331 332 333 334 335 341 342 261-280 343 344 345 346 347 348 349 353 354 355 356 357 358 364 365 366 367 368 369 370 281-300 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 301-320 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 321-340 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 341-360 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 361-380 451 452 453 454 455 456 457 458 459 460 462 464 465 466 467 468 469 470 471 472 381-400 473 474 475 476 477 483 484 485 486 487 488 489 490 491 492 500 501 502 503 504 401-420 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 421-440 525 526 527 528 529 530 531 532 533 537 538 539 540 541 542 548 549 550 551 552 Number of functions is being trimmed from 552 to 440 Trimmed basis set is: Basis set: RE-BASIS Basis size: 440 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 4 p 7.749000 0.099740 0.000000 4 p 2.280000 0.310492 0.000000 4 p 0.715600 0.491026 0.000000 4 p 0.214000 0.336337 1.000000 4 p 0.059740 1.000000 4 d 0.645000 0.577350 4 d 0.214000 0.577350 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 7 s 1.752000 0.042728 0.160934 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 7 s 0.238400 0.002381 0.378765 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 -0.000115 0.000000 10 s 2299.000000 -0.000895 0.000000 10 s 522.400000 -0.004636 0.000000 10 s 147.300000 -0.018724 0.000000 10 s 47.550000 -0.058463 0.000000 10 s 16.760000 -0.136463 0.000000 10 s 6.207000 -0.175740 0.000000 10 s 1.752000 0.160934 0.000000 10 s 0.688200 0.603418 0.000000 10 s 0.238400 0.378765 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 0.645000 0.577350 10 d 0.214000 0.577350 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 -0.000115 0.000000 16 s 2299.000000 -0.000895 0.000000 16 s 522.400000 -0.004636 0.000000 16 s 147.300000 -0.018724 0.000000 16 s 47.550000 -0.058463 0.000000 16 s 16.760000 -0.136463 0.000000 16 s 6.207000 -0.175740 0.000000 16 s 1.752000 0.160934 0.000000 16 s 0.688200 0.603418 0.000000 16 s 0.238400 0.378765 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 597 NUMBER OF SYMMETRY AOS: 546 NUMBER OF CONTRACTIONS: 440 ( 440A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.335E-04 0.423E-04 0.616E-04 0.767E-04 0.909E-04 0.108E-03 0.113E-03 0.124E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 19477.037 MB (compressed) written to integral file ( 48.6%) Node minimum: 4822.925 MB, node maximum: 4937.220 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1176658560. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 37 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 5008012464. AND WROTE 1122662235. INTEGRALS IN 3230 RECORDS. CPU TIME: 180.88 SEC, REAL TIME: 217.71 SEC SORT2 READ 4489469643. AND WROTE 4706488710. INTEGRALS IN 75336 RECORDS. CPU TIME: 31.68 SEC, REAL TIME: 74.17 SEC Node minimum: 1176585795. Node maximum: 1176658560. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -272.31669514201974 31.707591980191008 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 597 NUMBER OF SYMMETRY AOS: 546 NUMBER OF CONTRACTIONS: 440 ( 440A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.335E-04 0.423E-04 0.616E-04 0.767E-04 0.909E-04 0.108E-03 0.113E-03 0.124E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 19477.299 MB (compressed) written to integral file ( 48.6%) Node minimum: 4624.482 MB, node maximum: 5234.491 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1176658560. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 37 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 5008012464. AND WROTE 1122662235. INTEGRALS IN 3230 RECORDS. CPU TIME: 183.82 SEC, REAL TIME: 219.65 SEC SORT2 READ 4489469643. AND WROTE 4706488710. INTEGRALS IN 75680 RECORDS. CPU TIME: 31.33 SEC, REAL TIME: 68.86 SEC Node minimum: 1176585795. Node maximum: 1176658560. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.51 500 610 700 900 950 970 1019 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 28 397.98 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 700 2100 1019 5100 9000 9001 5000 BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 66114.68 294.96 0.52 688.46 817.31 5342.52 155.41 212.55 0.65 711.10 790.16 REAL TIME * 82218.04 SEC DISK USED * 171.78 GB SF USED * 2.53 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.40254160 178.048311 -0.06221 0.21822 0.57532 0 start 2 0.000D+00 0.931D-03 -456.40507565 178.677617 -0.14075 0.27500 0.62512 1 diag 3 0.942D-03 0.267D-03 -456.40525952 178.313264 -0.14699 0.27646 0.62371 2 diag 4 0.168D-03 0.117D-03 -456.40530103 178.440317 -0.14869 0.28047 0.62823 3 diag 5 0.532D-04 0.148D-04 -456.40530288 178.433016 -0.15030 0.28189 0.62945 4 diag 6 0.119D-04 0.347D-05 -456.40530301 178.433433 -0.15038 0.28218 0.62982 5 diag 7 0.319D-05 0.874D-06 -456.40530301 178.433344 -0.15040 0.28223 0.62990 6 diag 8 0.890D-06 0.136D-06 -456.40530301 178.433359 -0.15039 0.28222 0.62991 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.405303007295 Nuclear energy -272.31669514 One-electron energy -273.30528728 Two-electron energy 89.21667944 Projector correction -0.2676E-07 Virial quotient -3.00449237 !RHF STATE 1.1 Dipole moment -0.15039083 0.28222165 0.62990834 Dipole moment /Debye -0.38223034 0.71728890 1.60096243 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.574134 -20.543703 -1.358722 -1.331264 -0.724148 -0.691209 -0.610117 -0.570624 -0.531590 -0.500451 11.1 12.1 0.022518 0.034764 HOMO 10.1 -0.500451 = -13.6180eV LUMO 11.1 0.022518 = 0.6127eV LUMO-HOMO 0.522969 = 14.2307eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.51 500 610 700 900 950 970 1019 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 29 401.97 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 700 2100 1019 5100 9000 9001 5000 2101 BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 66325.12 210.44 294.96 0.52 688.46 817.31 5342.52 155.41 212.55 0.65 711.10 REAL TIME * 82448.84 SEC DISK USED * 171.78 GB SF USED * 2.53 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(19) = -456.40530301 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 430 ( 430 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 3440 Number of doubly external CSFs: 5918520 Total number of CSFs: 5921961 Length of J-op integral file: 0.00 MB Length of K-op integral file: 13.32 MB Length of 3-ext integral record: 0.00 MB For full I/O caching in triples, increase memory by 352.20 Mwords to 852.48 Mwords. Integral transformation finished. Total CPU: 489.16 sec, npass= 1 Memory used: 400.14 MW Reference energy: -456.40530298 MP2 singlet pair energy: -0.33939052 MP2 triplet pair energy: -0.19467327 MP2 correlation energy: -0.53406380 MP2 total energy: -456.93936677 SCS-MP2 correlation energy: -0.52839866 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93370164 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12316182 -0.54227866 -456.94758163 -0.00821486 0.00215898 0.14D-02 0.18D-02 1 1 703.57 215.23 2 1.12979141 -0.54285847 -456.94816145 -0.00057982 -0.00901584 0.17D-04 0.20D-03 2 2 921.02 218.17 3 1.13206311 -0.54297812 -456.94828110 -0.00011965 -0.00163680 0.13D-04 0.89D-05 3 3 1138.33 219.32 4 1.13275048 -0.54297394 -456.94827692 0.00000418 -0.00034596 0.63D-06 0.84D-06 4 4 1355.76 219.89 5 1.13288448 -0.54296912 -456.94827209 0.00000482 -0.00005063 0.18D-06 0.57D-07 5 5 1573.30 220.27 6 1.13292575 -0.54296496 -456.94826793 0.00000416 -0.00000981 0.19D-07 0.44D-08 6 6 1790.65 220.49 7 1.13293374 -0.54296467 -456.94826764 0.00000029 -0.00000077 0.23D-08 0.89D-09 6 1 2009.53 220.83 8 1.13293550 -0.54296460 -456.94826758 0.00000006 0.00000029 0.47D-09 0.13D-09 6 3 2227.65 221.01 Norm of t1 vector: 0.04943496 S-energy: -0.00000037 T1 diagnostic: 0.00873895 D1 diagnostic: 0.01890686 CPU time for triples: 1987.44 sec for i = 1 - 6 / 8 (~ 44.6 % done) CPU time for triples: 2696.65 sec for i = 7 - 8 / 8 ( 100.0 % done) Total CPU time for triples: 4794.13 sec RESULTS ======= Reference energy -456.405302975915 CCSD singlet pair energy -0.369654310240 CCSD triplet pair energy -0.173309919258 CCSD correlation energy -0.542964602755 Triples (T) contribution -0.016833814356 Total correlation energy -0.559798417111 CCSD total energy -456.948267578670 CCSD[T] energy -456.965638558174 CCSD-T energy -456.964796657053 !CCSD(T) total energy -456.965101393026 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 490.86 16.80 507.66 514.44 CCSD iterations 1736.98 29.85 1766.83 1768.45 Triples 4794.13 12.06 4806.19 4810.70 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 17328409 Max. memory used in ccsd: 22451409 Max. memory used in cckext: 15433432 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2651.58 500 610 700 900 950 970 1019 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 29 401.97 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 700 2100 1019 5100 9000 9001 5000 2101 BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 73347.16 7022.04 210.44 294.96 0.52 688.46 817.31 5342.52 155.41 212.55 0.65 REAL TIME * 89543.75 SEC DISK USED * 172.46 GB SF USED * 3.16 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(19) = -456.96510139 AU SETTING CORRECT(19) = -0.00008448 AU SETTING FINAL_CORRECT(19) = -456.96518587 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 20.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.988 MB (compressed) written to integral file ( 40.7%) Node minimum: 9482.797 MB, node maximum: 10691.019 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 528.09 SEC, REAL TIME: 611.11 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 144696 RECORDS. CPU TIME: 67.96 SEC, REAL TIME: 599.02 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 24 396.47 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 1019 9001 700 BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 74113.06 765.86 7022.04 210.44 294.96 0.52 688.46 817.31 5342.52 155.41 212.55 REAL TIME * 90951.99 SEC DISK USED * 174.48 GB SF USED * 3.16 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 25 403.13 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 1019 9001 700 2100 BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 74817.08 704.02 765.86 7022.04 210.44 294.96 0.52 688.46 817.31 5342.52 155.41 REAL TIME * 91725.84 SEC DISK USED * 174.48 GB SF USED * 3.16 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(20) = -456.40538749 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 25 405.57 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 1019 9001 700 2100 BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 74817.63 0.54 704.02 765.86 7022.04 210.44 294.96 0.52 688.46 817.31 5342.52 REAL TIME * 91726.76 SEC DISK USED * 174.48 GB SF USED * 3.16 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O1 H11 H12 O5 H51 H52 MOs in active region: 2.1 6.1 9.1 10.1 13.1 20.1 21.1 23.1 25.1 29.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000001000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.53085006 Mulliken net orbital population of active AOs = 10.58987532 Mulliken net opbital population on environment AOs = 10.94097474 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 101 103 101-120 104 105 106 107 108 109 115 117 118 119 120 121 122 123 124 133 139 140 141 142 121-140 144 145 146 147 148 149 150 151 152 155 156 157 158 159 160 161 162 163 164 165 141-160 169 170 171 172 173 174 180 181 182 183 184 185 186 188 189 190 191 192 193 195 161-180 196 197 198 199 200 201 207 208 209 210 211 212 213 214 215 216 224 226 228 231 181-200 232 233 234 238 239 240 241 242 243 249 250 251 252 253 254 255 256 257 258 260 201-220 261 262 263 264 265 266 267 269 271 272 273 274 275 276 277 278 280 281 282 283 221-240 284 285 286 288 289 290 291 292 293 299 300 302 303 304 305 306 307 308 318 320 241-260 323 324 325 326 330 331 332 333 334 335 341 342 343 344 345 346 347 348 349 353 261-280 354 356 357 358 364 365 366 369 370 371 372 373 374 375 376 377 378 379 380 381 281-300 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 301-320 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 321-340 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 341-360 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 361-380 462 463 464 465 466 467 468 469 471 472 473 474 475 476 477 481 483 484 485 486 381-400 487 488 489 490 491 492 500 501 502 503 505 506 507 508 509 510 511 513 514 515 401-420 516 517 518 519 520 522 524 525 526 527 528 529 530 531 532 533 534 536 537 538 421-429 539 540 541 542 548 549 550 551 552 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 94 96 97 98 99 100 101 102 101-120 103 104 105 106 107 108 109 115 116 117 118 119 120 121 122 123 124 132 133 134 121-140 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 141-160 155 156 157 158 159 160 161 162 163 164 165 169 170 171 172 173 174 180 181 182 161-180 183 184 185 186 188 189 190 191 192 193 194 195 196 197 198 199 200 201 207 208 181-200 209 210 211 212 213 214 215 216 224 225 226 227 228 229 230 231 232 233 234 238 201-220 239 240 241 242 243 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 221-240 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 280 281 282 283 284 241-260 285 286 287 288 289 290 291 292 293 299 300 301 302 303 304 305 306 307 308 316 261-280 317 318 319 320 321 322 323 324 325 326 330 331 332 333 334 335 341 342 343 344 281-300 345 346 347 348 349 353 354 355 356 357 358 364 365 366 367 368 369 370 371 372 301-320 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 321-340 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 341-360 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 361-380 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 381-400 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 401-420 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 421-440 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 441-460 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 461-468 540 541 542 548 549 550 551 552 Number of functions is being trimmed from 552 to 468 Trimmed basis set is: Basis set: RE-BASIS Basis size: 468 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 -0.000115 0.000000 4 s 2299.000000 -0.000895 0.000000 4 s 522.400000 -0.004636 0.000000 4 s 147.300000 -0.018724 0.000000 4 s 47.550000 -0.058463 0.000000 4 s 16.760000 -0.136463 0.000000 4 s 6.207000 -0.175740 0.000000 4 s 1.752000 0.160934 0.000000 4 s 0.688200 0.603418 0.000000 4 s 0.238400 0.378765 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 7 s 1.752000 0.042728 0.160934 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 7 s 0.238400 0.002381 0.378765 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 10 s 1.752000 0.042728 0.160934 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 10 s 0.238400 0.002381 0.378765 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 626 NUMBER OF SYMMETRY AOS: 568 NUMBER OF CONTRACTIONS: 468 ( 468A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.318E-04 0.392E-04 0.568E-04 0.721E-04 0.875E-04 0.103E-03 0.106E-03 0.114E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 24188.027 MB (compressed) written to integral file ( 47.3%) Node minimum: 6014.894 MB, node maximum: 6111.363 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1505523064. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 48 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 6398670227. AND WROTE 1419416170. INTEGRALS IN 4089 RECORDS. CPU TIME: 227.28 SEC, REAL TIME: 272.93 SEC SORT2 READ 5681283290. AND WROTE 6022147131. INTEGRALS IN 93252 RECORDS. CPU TIME: 37.58 SEC, REAL TIME: 90.34 SEC Node minimum: 1505495628. Node maximum: 1505577938. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -272.31669514201974 31.707591980191008 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 626 NUMBER OF SYMMETRY AOS: 568 NUMBER OF CONTRACTIONS: 468 ( 468A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.318E-04 0.392E-04 0.568E-04 0.721E-04 0.875E-04 0.103E-03 0.106E-03 0.114E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 24187.765 MB (compressed) written to integral file ( 47.3%) Node minimum: 5716.312 MB, node maximum: 6428.819 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1505523064. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 48 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 6398670227. AND WROTE 1419416170. INTEGRALS IN 4089 RECORDS. CPU TIME: 229.85 SEC, REAL TIME: 270.14 SEC SORT2 READ 5681283290. AND WROTE 6022147131. INTEGRALS IN 87364 RECORDS. CPU TIME: 42.71 SEC, REAL TIME: 84.67 SEC Node minimum: 1505495628. Node maximum: 1505577938. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 15.44 500 610 700 900 950 970 1020 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 29 422.28 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 1019 700 2100 1020 5100 9000 9001 5000 BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 75699.70 368.51 0.54 704.02 765.86 7022.04 210.44 294.96 0.52 688.46 817.31 REAL TIME * 92835.14 SEC DISK USED * 174.48 GB SF USED * 3.16 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.40493585 178.364768 -0.14642 0.25009 0.65045 0 start 2 0.000D+00 0.361D-03 -456.40532824 178.470116 -0.14973 0.27535 0.63366 1 diag 3 0.262D-03 0.603D-04 -456.40534549 178.406851 -0.14991 0.28014 0.63009 2 diag 4 0.429D-04 0.289D-04 -456.40534843 178.437038 -0.15007 0.28109 0.63032 3 diag 5 0.133D-04 0.668D-05 -456.40534876 178.432766 -0.15013 0.28200 0.62984 4 diag 6 0.489D-05 0.120D-05 -456.40534878 178.433048 -0.15012 0.28215 0.62985 5 diag 7 0.102D-05 0.281D-06 -456.40534878 178.433032 -0.15012 0.28216 0.62985 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.405348780166 Nuclear energy -272.31669514 One-electron energy -273.30516966 Two-electron energy 89.21651602 Projector correction -0.3664E-08 Virial quotient -3.00448392 !RHF STATE 1.1 Dipole moment -0.15011504 0.28216353 0.62984934 Dipole moment /Debye -0.38152939 0.71714120 1.60081247 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.574155 -20.543709 -1.358737 -1.331267 -0.724164 -0.691213 -0.610133 -0.570628 -0.531606 -0.500456 11.1 12.1 0.022494 0.034671 HOMO 10.1 -0.500456 = -13.6181eV LUMO 11.1 0.022494 = 0.6121eV LUMO-HOMO 0.522950 = 14.2302eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 15.44 500 610 700 900 950 970 1020 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 30 426.78 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 1019 700 2100 1020 5100 9000 9001 5000 2101 BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 75949.79 250.09 368.51 0.54 704.02 765.86 7022.04 210.44 294.96 0.52 688.46 REAL TIME * 93103.27 SEC DISK USED * 174.48 GB SF USED * 3.16 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(20) = -456.40534878 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 458 ( 458 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 3664 Number of doubly external CSFs: 6714280 Total number of CSFs: 6717945 Length of J-op integral file: 0.00 MB Length of K-op integral file: 15.07 MB Length of 3-ext integral record: 0.00 MB For full I/O caching in triples, increase memory by 528.49 Mwords to 1028.77 Mwords. Integral transformation finished. Total CPU: 636.53 sec, npass= 1 Memory used: 480.28 MW Reference energy: -456.40534877 MP2 singlet pair energy: -0.33943668 MP2 triplet pair energy: -0.19468213 MP2 correlation energy: -0.53411882 MP2 total energy: -456.93946759 SCS-MP2 correlation energy: -0.52845957 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93380834 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12316427 -0.54232665 -456.94767542 -0.00820783 0.00216756 0.14D-02 0.18D-02 1 1 921.05 285.84 2 1.12979354 -0.54290607 -456.94825485 -0.00057943 -0.00901561 0.17D-04 0.20D-03 2 2 1224.66 297.38 3 1.13206531 -0.54302568 -456.94837445 -0.00011960 -0.00163769 0.13D-04 0.89D-05 3 3 1602.41 325.95 4 1.13275198 -0.54302156 -456.94837033 0.00000412 -0.00034554 0.65D-06 0.85D-06 4 4 1942.34 330.75 5 1.13288752 -0.54301670 -456.94836547 0.00000486 -0.00005150 0.17D-06 0.58D-07 5 5 2227.43 322.70 6 1.13292886 -0.54301255 -456.94836132 0.00000415 -0.00000980 0.19D-07 0.44D-08 6 6 2526.69 319.69 7 1.13293697 -0.54301224 -456.94836101 0.00000031 -0.00000079 0.23D-08 0.90D-09 6 1 2807.78 314.82 8 1.13293929 -0.54301211 -456.94836088 0.00000013 -0.00000017 0.40D-09 0.13D-09 6 2 3084.93 310.64 Norm of t1 vector: 0.04943768 S-energy: -0.00000014 T1 diagnostic: 0.00873943 D1 diagnostic: 0.01890890 CPU time for triples: 2711.04 sec for i = 1 - 6 / 8 (~ 44.6 % done) CPU time for triples: 3369.30 sec for i = 7 - 8 / 8 ( 100.0 % done) Total CPU time for triples: 6080.56 sec RESULTS ======= Reference energy -456.405348771142 CCSD singlet pair energy -0.369695422533 CCSD triplet pair energy -0.173316549237 CCSD correlation energy -0.543012111397 Triples (T) contribution -0.016837095428 Total correlation energy -0.559849206825 CCSD total energy -456.948360882539 CCSD[T] energy -456.965735182211 CCSD-T energy -456.964893283717 !CCSD(T) total energy -456.965197977966 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 639.14 18.10 657.24 666.86 CCSD iterations 2446.02 36.53 2482.55 2485.44 Triples 6080.56 10.12 6090.68 6095.96 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 19636281 Max. memory used in ccsd: 25452001 Max. memory used in cckext: 17451704 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 3194.78 500 610 700 900 950 970 1020 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 30 426.78 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 1019 700 2100 1020 5100 9000 9001 5000 2101 BASIS BASIS GEOM RHF BASIS EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 85115.59 9165.79 250.09 368.51 0.54 704.02 765.86 7022.04 210.44 294.96 0.52 REAL TIME * 102353.13 SEC DISK USED * 175.14 GB SF USED * 3.77 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(20) = -456.96519798 AU SETTING CORRECT(20) = -0.00003871 AU SETTING FINAL_CORRECT(20) = -456.96523668 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 21.00000000 SETTING BASIS = AVTZ ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 8.00 1.378439935 3.695314083 -0.113721828 5 H21 1.00 2.070708975 2.651580550 1.227452707 6 H22 1.00 2.064068477 2.891071211 -1.605148488 7 O3 8.00 3.135930584 -0.914926021 -2.623419851 8 H31 1.00 4.498825631 -1.737132630 -3.498990436 9 H32 1.00 3.442272196 -1.193445196 -0.824149247 10 O4 8.00 -3.602349006 2.328401478 -0.006999546 11 H41 1.00 -1.900905744 3.072173114 -0.060459898 12 H42 1.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 8.00 -1.929325336 -2.162116917 2.694734336 17 H61 1.00 -2.073694742 -2.741486160 0.942434764 18 H62 1.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 60 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 36 ( 36A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 305.04693910 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.725 MB (compressed) written to integral file ( 40.7%) Node minimum: 9926.083 MB, node maximum: 10165.420 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 521.42 SEC, REAL TIME: 614.29 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 153536 RECORDS. CPU TIME: 74.92 SEC, REAL TIME: 628.78 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 25 420.57 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 1019 1020 9001 700 BASIS BASIS BASIS CHANGE-E GEOM PROGRAMS * TOTAL INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT CPU TIMES * 85884.39 768.71 9165.79 250.09 368.51 0.54 704.02 765.86 7022.04 210.44 294.96 REAL TIME * 103798.01 SEC DISK USED * 176.84 GB SF USED * 3.77 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 30+ 30- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.20E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Full valence occupancy: 42 Molecular orbital dump at record 2100.2 Initial occupancy: 30 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.24016724 963.460879 1.42350 0.51868 0.18056 0 start 2 0.000D+00 0.365D-02 -456.36725001 946.524622 0.93506 0.30212 0.13833 1 diag 3 0.414D-02 0.200D-02 -456.40418715 953.747854 1.03105 0.35379 0.14492 2 diag 4 0.134D-02 0.245D-03 -456.40530316 953.169437 1.01976 0.34993 0.14244 3 diag 5 0.237D-03 0.532D-04 -456.40538020 953.218983 1.01740 0.34927 0.14320 4 diag 6 0.568D-04 0.147D-04 -456.40538648 953.213516 1.01647 0.34893 0.14253 5 diag 7 0.177D-04 0.703D-05 -456.40538739 953.213698 1.01665 0.34904 0.14289 6 diag 8 0.654D-05 0.159D-05 -456.40538748 953.214720 1.01657 0.34898 0.14287 7 diag 9 0.252D-05 0.313D-06 -456.40538749 953.214361 1.01656 0.34899 0.14288 0 orth Final occupancy: 30 !RHF STATE 1.1 Energy -456.405387486733 Nuclear energy 305.04693910 One-electron energy -1238.05950693 Two-electron energy 476.60718034 Virial quotient -1.00139604 !RHF STATE 1.1 Dipole moment 1.01655803 0.34898612 0.14287951 Dipole moment /Debye 2.58366355 0.88697614 0.36313970 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.579397 -20.574167 -20.564065 -20.563365 -20.552492 -20.543742 -1.375863 -1.360989 -1.357456 -1.348273 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -1.337713 -1.326680 -0.748487 -0.732014 -0.726177 -0.711227 -0.701968 -0.697717 -0.628767 -0.621556 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.598519 -0.587629 -0.578602 -0.553018 -0.524306 -0.522606 -0.511888 -0.508494 -0.500172 -0.485223 31.1 32.1 0.022452 0.034586 HOMO 30.1 -0.485223 = -13.2036eV LUMO 31.1 0.022452 = 0.6109eV LUMO-HOMO 0.507675 = 13.8145eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 26 427.22 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 1019 1020 9001 700 2100 BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) HF CPU TIMES * 86582.97 698.57 768.71 9165.79 250.09 368.51 0.54 704.02 765.86 7022.04 210.44 REAL TIME * 104566.52 SEC DISK USED * 176.84 GB SF USED * 3.77 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(21) = -456.40538749 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 6 ( 6 ) Number of closed-shell orbitals: 24 ( 24 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 42 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Zero bond-dipole (Laikov) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 30 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 18 iter; Final gradient 0.92E-06 Iterative localization: IB/PM, 8 iter; Final gradient 0.13E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 O1 - 3 H12 0.841734 0.997793 1 O1 - 2 H11 0.734049 0.805210 1 O1 - 9 H32 0.061896 0.053054 1 O1 - 16 O6 0.046239 0.016693 1 O1 - 5 H21 0.040769 0.034621 1 O1 - 7 O3 0.024341 0.009007 2 H11 - 1 O1 0.734049 0.805210 2 H11 - 16 O6 0.122333 0.103248 3 H12 - 1 O1 0.841734 0.997793 4 O2 - 6 H22 0.831360 0.963230 4 O2 - 5 H21 0.815330 0.930582 4 O2 - 11 H41 0.088554 0.073468 4 O2 - 10 O4 0.035419 0.012899 5 H21 - 4 O2 0.815330 0.930582 5 H21 - 1 O1 0.040769 0.034621 6 H22 - 4 O2 0.831360 0.963230 6 H22 - 7 O3 0.021487 0.018437 7 O3 - 8 H31 0.847997 0.998252 7 O3 - 9 H32 0.791705 0.895772 7 O3 - 14 H51 0.044829 0.036977 7 O3 - 1 O1 0.024341 0.009007 7 O3 - 6 H22 0.021487 0.018437 8 H31 - 7 O3 0.847997 0.998252 9 H32 - 7 O3 0.791705 0.895772 9 H32 - 1 O1 0.061896 0.053054 10 O4 - 12 H42 0.849981 0.997868 10 O4 - 11 H41 0.772384 0.856257 10 O4 - 4 O2 0.035419 0.012899 10 O4 - 15 H52 0.032669 0.027358 10 O4 - 18 H62 0.025576 0.021971 11 H41 - 10 O4 0.772384 0.856257 11 H41 - 4 O2 0.088554 0.073468 12 H42 - 10 O4 0.849981 0.997868 13 O5 - 15 H52 0.829159 0.944150 13 O5 - 14 H51 0.820750 0.924653 13 O5 - 17 H61 0.070457 0.057760 13 O5 - 16 O6 0.029151 0.010558 14 H51 - 13 O5 0.820750 0.924653 14 H51 - 7 O3 0.044829 0.036977 15 H52 - 13 O5 0.829159 0.944150 15 H52 - 10 O4 0.032669 0.027358 16 O6 - 18 H62 0.826945 0.956120 16 O6 - 17 H61 0.788278 0.884866 16 O6 - 2 H11 0.122333 0.103248 16 O6 - 1 O1 0.046239 0.016693 16 O6 - 13 O5 0.029151 0.010558 17 H61 - 16 O6 0.788278 0.884866 17 H61 - 13 O5 0.070457 0.057760 18 H62 - 16 O6 0.826945 0.956120 18 H62 - 10 O4 0.025576 0.021971 Valency analysis: CEN ATOM TOT.VALENCE 1 O1 1.767934 2 H11 0.861566 3 H12 0.852429 4 O2 1.801774 5 H21 0.861849 6 H22 0.858125 7 O3 1.761218 8 H31 0.855809 9 H32 0.859374 10 O4 1.741887 11 H41 0.865541 12 H42 0.858479 13 O5 1.786730 14 H51 0.870371 15 H52 0.866380 16 O6 1.828010 17 H61 0.862801 18 H62 0.857893 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 O1 3.83498 4.93539 8.77037 -0.77037 2 H11 0.62793 0.62793 0.37207 3 H12 0.61585 0.61585 0.38415 4 O2 3.83379 4.89437 8.72817 -0.72817 5 H21 0.62831 0.62831 0.37169 6 H22 0.62334 0.62334 0.37666 7 O3 3.83786 4.91426 8.75212 -0.75212 8 H31 0.62028 0.62028 0.37972 9 H32 0.62500 0.62500 0.37500 10 O4 3.83703 4.92871 8.76574 -0.76574 11 H41 0.63331 0.63331 0.36669 12 H42 0.62381 0.62381 0.37619 13 O5 3.83385 4.89760 8.73146 -0.73146 14 H51 0.63996 0.63996 0.36004 15 H52 0.63446 0.63446 0.36554 16 O6 3.83281 4.89446 8.72727 -0.72727 17 H61 0.62960 0.62960 0.37040 18 H62 0.62303 0.62303 0.37697 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 O1 1s 1.99997 1 O1 2s 1.83501 1 O1 2p 1.44083 1.86883 1.62572 2 H11 1s 0.62793 3 H12 1s 0.61585 4 O2 1s 1.99998 4 O2 2s 1.83381 4 O2 2p 1.79728 1.75837 1.33873 5 H21 1s 0.62831 6 H22 1s 0.62334 7 O3 1s 1.99998 7 O3 2s 1.83788 7 O3 2p 1.65512 1.85857 1.40058 8 H31 1s 0.62028 9 H32 1s 0.62500 10 O4 1s 1.99998 10 O4 2s 1.83705 10 O4 2p 1.36898 1.58370 1.97603 11 H41 1s 0.63331 12 H42 1s 0.62381 13 O5 1s 1.99999 13 O5 2s 1.83387 13 O5 2p 1.42081 1.55519 1.92160 14 H51 1s 0.63996 15 H52 1s 0.63446 16 O6 1s 1.99998 16 O6 2s 1.83284 16 O6 2p 1.77549 1.55350 1.56547 17 H61 1s 0.62960 18 H62 1s 0.62303 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -20.558104 O3 7 2.000 2 1 -20.554014 O1 1 2.000 3 1 -20.544593 O2 4 2.000 4 1 -20.542685 O4 10 2.000 5 1 -20.535042 O6 16 2.000 6 1 -20.531616 O5 13 2.000 7 1 -0.978749 O4 10 1.985 8 1 -0.934705 O3 7 1.988 9 1 -0.902165 O5 13 2.000 10 1 -0.887780 O1 1 1.975 (other: 0.025) 11 1 -0.866041 O2 4 1.999 12 1 -0.864019 O6 16 2.000 13 1 -0.857923 O1 1 1.462 H11 2 0.526 14 1 -0.853027 O3 7 1.421 H32 9 0.576 15 1 -0.845456 O4 10 1.431 H41 11 0.565 16 1 -0.827708 O2 4 1.397 H21 5 0.599 17 1 -0.821712 O3 7 1.367 H31 8 0.618 18 1 -0.820299 O6 16 1.416 H61 17 0.581 19 1 -0.818778 O2 4 1.386 H22 6 0.608 20 1 -0.809340 O5 13 1.387 H51 14 0.610 21 1 -0.806879 O5 13 1.385 H52 15 0.612 22 1 -0.802379 O4 10 1.360 H42 12 0.621 23 1 -0.800734 O1 1 1.359 H12 3 0.608 H11 2 0.024 24 1 -0.799525 O6 16 1.385 H62 18 0.606 25 1 -0.698304 O1 1 1.959 H32 9 0.031 26 1 -0.682622 O2 4 1.937 H41 11 0.051 27 1 -0.672192 O6 16 1.912 H11 2 0.073 28 1 -0.648933 O3 7 1.968 H51 14 0.023 29 1 -0.587401 O5 13 1.948 H61 17 0.042 30 1 -0.569848 O4 10 1.977 (other: 0.023) Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 26 429.67 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 1019 1020 9001 700 2100 BASIS BASIS BASIS CHANGE-E GEOM RHF PROGRAMS * TOTAL IBBA HF INT CCSD(T) HF INT IBBA HF INT CCSD(T) CPU TIMES * 86583.55 0.58 698.57 768.71 9165.79 250.09 368.51 0.54 704.02 765.86 7022.04 REAL TIME * 104567.41 SEC DISK USED * 176.84 GB SF USED * 3.77 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RHF/LOCAL(IBO) (state 1.1) Atoms in active region: O1 H11 H12 O5 H51 H52 MOs in active region: 2.1 6.1 9.1 10.1 13.1 20.1 21.1 23.1 25.1 29.1 Total number of electrons: 60.0000 Number of frozen electrons: 40.0000 Number of active electrons: 20.0000 method: RHF Localised embedding is truncating AOs of the enviorment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms =184 Number of functions on enviorment atoms =368 Mulliken net orbital population of ALL AOs = 21.53085006 Mulliken net orbital population of active AOs = 10.58987532 Mulliken net opbital population on environment AOs = 10.94097474 Functions with sufficent density 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-240 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241-260 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261-280 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281-300 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301-320 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321-340 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341-360 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361-380 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381-400 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401-420 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421-440 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441-460 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461-480 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481-500 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501-520 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521-540 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541-552 541 542 543 544 545 546 547 548 549 550 551 552 Keeping basis centres : 1 [O] 2 [H] 3 [H] 4 [O] 5 [H] 6 [H] 7 [O] 8 [H] 9 [H] 10 [O] 11 [H] 12 [H] 13 [O] 14 [H] 15 [H] 16 [O] 17 [H] 18 [H] Active functions after grouping 1- 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21- 40 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41- 60 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61- 80 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81-100 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-240 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241-260 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261-280 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281-300 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301-320 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321-340 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341-360 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361-380 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381-400 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401-420 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421-440 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441-460 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461-480 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481-500 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501-520 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521-540 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541-552 541 542 543 544 545 546 547 548 549 550 551 552 Number of functions is being trimmed from 552 to 552 Trimmed basis set is: Basis set: RE-BASIS Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 552 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 1 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 1 s 522.400000 0.020243 -0.004636 0.000000 0.000000 1 s 147.300000 0.079181 -0.018724 0.000000 0.000000 1 s 47.550000 0.230687 -0.058463 0.000000 0.000000 1 s 16.760000 0.433118 -0.136463 0.000000 0.000000 1 s 6.207000 0.350260 -0.175740 0.000000 0.000000 1 s 1.752000 0.042728 0.160934 1.000000 0.000000 1 s 0.688200 -0.008154 0.603418 0.000000 0.000000 1 s 0.238400 0.002381 0.378765 0.000000 1.000000 1 s 0.073760 1.000000 1 p 34.460000 0.015928 0.000000 0.000000 1 p 7.749000 0.099740 0.000000 0.000000 1 p 2.280000 0.310492 0.000000 0.000000 1 p 0.715600 0.491026 1.000000 0.000000 1 p 0.214000 0.336337 0.000000 1.000000 1 p 0.059740 1.000000 1 d 2.314000 0.577350 1 d 0.645000 0.577350 1 d 0.214000 0.577350 1 f 1.428000 0.258199 1 f 0.500000 0.258199 2 s 33.870000 0.006068 0.000000 0.000000 2 s 5.095000 0.045308 0.000000 0.000000 2 s 1.159000 0.202822 0.000000 0.000000 2 s 0.325800 0.503903 1.000000 0.000000 2 s 0.102700 0.383421 0.000000 1.000000 2 s 0.025260 1.000000 2 p 1.407000 1.000000 2 p 0.388000 1.000000 2 p 0.102000 1.000000 2 d 1.057000 0.577350 2 d 0.247000 0.577350 3 s 33.870000 0.006068 0.000000 0.000000 3 s 5.095000 0.045308 0.000000 0.000000 3 s 1.159000 0.202822 0.000000 0.000000 3 s 0.325800 0.503903 1.000000 0.000000 3 s 0.102700 0.383421 0.000000 1.000000 3 s 0.025260 1.000000 3 p 1.407000 1.000000 3 p 0.388000 1.000000 3 p 0.102000 1.000000 3 d 1.057000 0.577350 3 d 0.247000 0.577350 4 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 4 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 4 s 522.400000 0.020243 -0.004636 0.000000 0.000000 4 s 147.300000 0.079181 -0.018724 0.000000 0.000000 4 s 47.550000 0.230687 -0.058463 0.000000 0.000000 4 s 16.760000 0.433118 -0.136463 0.000000 0.000000 4 s 6.207000 0.350260 -0.175740 0.000000 0.000000 4 s 1.752000 0.042728 0.160934 1.000000 0.000000 4 s 0.688200 -0.008154 0.603418 0.000000 0.000000 4 s 0.238400 0.002381 0.378765 0.000000 1.000000 4 s 0.073760 1.000000 4 p 34.460000 0.015928 0.000000 0.000000 4 p 7.749000 0.099740 0.000000 0.000000 4 p 2.280000 0.310492 0.000000 0.000000 4 p 0.715600 0.491026 1.000000 0.000000 4 p 0.214000 0.336337 0.000000 1.000000 4 p 0.059740 1.000000 4 d 2.314000 0.577350 4 d 0.645000 0.577350 4 d 0.214000 0.577350 4 f 1.428000 0.258199 4 f 0.500000 0.258199 5 s 33.870000 0.006068 0.000000 0.000000 5 s 5.095000 0.045308 0.000000 0.000000 5 s 1.159000 0.202822 0.000000 0.000000 5 s 0.325800 0.503903 1.000000 0.000000 5 s 0.102700 0.383421 0.000000 1.000000 5 s 0.025260 1.000000 5 p 1.407000 1.000000 5 p 0.388000 1.000000 5 p 0.102000 1.000000 5 d 1.057000 0.577350 5 d 0.247000 0.577350 6 s 33.870000 0.006068 0.000000 0.000000 6 s 5.095000 0.045308 0.000000 0.000000 6 s 1.159000 0.202822 0.000000 0.000000 6 s 0.325800 0.503903 1.000000 0.000000 6 s 0.102700 0.383421 0.000000 1.000000 6 s 0.025260 1.000000 6 p 1.407000 1.000000 6 p 0.388000 1.000000 6 p 0.102000 1.000000 6 d 1.057000 0.577350 6 d 0.247000 0.577350 7 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 7 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 7 s 522.400000 0.020243 -0.004636 0.000000 0.000000 7 s 147.300000 0.079181 -0.018724 0.000000 0.000000 7 s 47.550000 0.230687 -0.058463 0.000000 0.000000 7 s 16.760000 0.433118 -0.136463 0.000000 0.000000 7 s 6.207000 0.350260 -0.175740 0.000000 0.000000 7 s 1.752000 0.042728 0.160934 1.000000 0.000000 7 s 0.688200 -0.008154 0.603418 0.000000 0.000000 7 s 0.238400 0.002381 0.378765 0.000000 1.000000 7 s 0.073760 1.000000 7 p 34.460000 0.015928 0.000000 0.000000 7 p 7.749000 0.099740 0.000000 0.000000 7 p 2.280000 0.310492 0.000000 0.000000 7 p 0.715600 0.491026 1.000000 0.000000 7 p 0.214000 0.336337 0.000000 1.000000 7 p 0.059740 1.000000 7 d 2.314000 0.577350 7 d 0.645000 0.577350 7 d 0.214000 0.577350 7 f 1.428000 0.258199 7 f 0.500000 0.258199 8 s 33.870000 0.006068 0.000000 0.000000 8 s 5.095000 0.045308 0.000000 0.000000 8 s 1.159000 0.202822 0.000000 0.000000 8 s 0.325800 0.503903 1.000000 0.000000 8 s 0.102700 0.383421 0.000000 1.000000 8 s 0.025260 1.000000 8 p 1.407000 1.000000 8 p 0.388000 1.000000 8 p 0.102000 1.000000 8 d 1.057000 0.577350 8 d 0.247000 0.577350 9 s 33.870000 0.006068 0.000000 0.000000 9 s 5.095000 0.045308 0.000000 0.000000 9 s 1.159000 0.202822 0.000000 0.000000 9 s 0.325800 0.503903 1.000000 0.000000 9 s 0.102700 0.383421 0.000000 1.000000 9 s 0.025260 1.000000 9 p 1.407000 1.000000 9 p 0.388000 1.000000 9 p 0.102000 1.000000 9 d 1.057000 0.577350 9 d 0.247000 0.577350 10 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 10 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 10 s 522.400000 0.020243 -0.004636 0.000000 0.000000 10 s 147.300000 0.079181 -0.018724 0.000000 0.000000 10 s 47.550000 0.230687 -0.058463 0.000000 0.000000 10 s 16.760000 0.433118 -0.136463 0.000000 0.000000 10 s 6.207000 0.350260 -0.175740 0.000000 0.000000 10 s 1.752000 0.042728 0.160934 1.000000 0.000000 10 s 0.688200 -0.008154 0.603418 0.000000 0.000000 10 s 0.238400 0.002381 0.378765 0.000000 1.000000 10 s 0.073760 1.000000 10 p 34.460000 0.015928 0.000000 0.000000 10 p 7.749000 0.099740 0.000000 0.000000 10 p 2.280000 0.310492 0.000000 0.000000 10 p 0.715600 0.491026 1.000000 0.000000 10 p 0.214000 0.336337 0.000000 1.000000 10 p 0.059740 1.000000 10 d 2.314000 0.577350 10 d 0.645000 0.577350 10 d 0.214000 0.577350 10 f 1.428000 0.258199 10 f 0.500000 0.258199 11 s 33.870000 0.006068 0.000000 0.000000 11 s 5.095000 0.045308 0.000000 0.000000 11 s 1.159000 0.202822 0.000000 0.000000 11 s 0.325800 0.503903 1.000000 0.000000 11 s 0.102700 0.383421 0.000000 1.000000 11 s 0.025260 1.000000 11 p 1.407000 1.000000 11 p 0.388000 1.000000 11 p 0.102000 1.000000 11 d 1.057000 0.577350 11 d 0.247000 0.577350 12 s 33.870000 0.006068 0.000000 0.000000 12 s 5.095000 0.045308 0.000000 0.000000 12 s 1.159000 0.202822 0.000000 0.000000 12 s 0.325800 0.503903 1.000000 0.000000 12 s 0.102700 0.383421 0.000000 1.000000 12 s 0.025260 1.000000 12 p 1.407000 1.000000 12 p 0.388000 1.000000 12 p 0.102000 1.000000 12 d 1.057000 0.577350 12 d 0.247000 0.577350 13 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 13 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 13 s 522.400000 0.020243 -0.004636 0.000000 0.000000 13 s 147.300000 0.079181 -0.018724 0.000000 0.000000 13 s 47.550000 0.230687 -0.058463 0.000000 0.000000 13 s 16.760000 0.433118 -0.136463 0.000000 0.000000 13 s 6.207000 0.350260 -0.175740 0.000000 0.000000 13 s 1.752000 0.042728 0.160934 1.000000 0.000000 13 s 0.688200 -0.008154 0.603418 0.000000 0.000000 13 s 0.238400 0.002381 0.378765 0.000000 1.000000 13 s 0.073760 1.000000 13 p 34.460000 0.015928 0.000000 0.000000 13 p 7.749000 0.099740 0.000000 0.000000 13 p 2.280000 0.310492 0.000000 0.000000 13 p 0.715600 0.491026 1.000000 0.000000 13 p 0.214000 0.336337 0.000000 1.000000 13 p 0.059740 1.000000 13 d 2.314000 0.577350 13 d 0.645000 0.577350 13 d 0.214000 0.577350 13 f 1.428000 0.258199 13 f 0.500000 0.258199 14 s 33.870000 0.006068 0.000000 0.000000 14 s 5.095000 0.045308 0.000000 0.000000 14 s 1.159000 0.202822 0.000000 0.000000 14 s 0.325800 0.503903 1.000000 0.000000 14 s 0.102700 0.383421 0.000000 1.000000 14 s 0.025260 1.000000 14 p 1.407000 1.000000 14 p 0.388000 1.000000 14 p 0.102000 1.000000 14 d 1.057000 0.577350 14 d 0.247000 0.577350 15 s 33.870000 0.006068 0.000000 0.000000 15 s 5.095000 0.045308 0.000000 0.000000 15 s 1.159000 0.202822 0.000000 0.000000 15 s 0.325800 0.503903 1.000000 0.000000 15 s 0.102700 0.383421 0.000000 1.000000 15 s 0.025260 1.000000 15 p 1.407000 1.000000 15 p 0.388000 1.000000 15 p 0.102000 1.000000 15 d 1.057000 0.577350 15 d 0.247000 0.577350 16 s 15330.000000 0.000508 -0.000115 0.000000 0.000000 16 s 2299.000000 0.003929 -0.000895 0.000000 0.000000 16 s 522.400000 0.020243 -0.004636 0.000000 0.000000 16 s 147.300000 0.079181 -0.018724 0.000000 0.000000 16 s 47.550000 0.230687 -0.058463 0.000000 0.000000 16 s 16.760000 0.433118 -0.136463 0.000000 0.000000 16 s 6.207000 0.350260 -0.175740 0.000000 0.000000 16 s 1.752000 0.042728 0.160934 1.000000 0.000000 16 s 0.688200 -0.008154 0.603418 0.000000 0.000000 16 s 0.238400 0.002381 0.378765 0.000000 1.000000 16 s 0.073760 1.000000 16 p 34.460000 0.015928 0.000000 0.000000 16 p 7.749000 0.099740 0.000000 0.000000 16 p 2.280000 0.310492 0.000000 0.000000 16 p 0.715600 0.491026 1.000000 0.000000 16 p 0.214000 0.336337 0.000000 1.000000 16 p 0.059740 1.000000 16 d 2.314000 0.577350 16 d 0.645000 0.577350 16 d 0.214000 0.577350 16 f 1.428000 0.258199 16 f 0.500000 0.258199 17 s 33.870000 0.006068 0.000000 0.000000 17 s 5.095000 0.045308 0.000000 0.000000 17 s 1.159000 0.202822 0.000000 0.000000 17 s 0.325800 0.503903 1.000000 0.000000 17 s 0.102700 0.383421 0.000000 1.000000 17 s 0.025260 1.000000 17 p 1.407000 1.000000 17 p 0.388000 1.000000 17 p 0.102000 1.000000 17 d 1.057000 0.577350 17 d 0.247000 0.577350 18 s 33.870000 0.006068 0.000000 0.000000 18 s 5.095000 0.045308 0.000000 0.000000 18 s 1.159000 0.202822 0.000000 0.000000 18 s 0.325800 0.503903 1.000000 0.000000 18 s 0.102700 0.383421 0.000000 1.000000 18 s 0.025260 1.000000 18 p 1.407000 1.000000 18 p 0.388000 1.000000 18 p 0.102000 1.000000 18 d 1.057000 0.577350 18 d 0.247000 0.577350 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40241.725 MB (compressed) written to integral file ( 40.7%) Node minimum: 9753.330 MB, node maximum: 10494.673 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 536.63 SEC, REAL TIME: 631.88 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 160136 RECORDS. CPU TIME: 72.09 SEC, REAL TIME: 632.99 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Created sensible starting orbitals ekern(old,new): -272.31669514201974 31.707591980191008 Projector written to record 5000.2 for use in pertubation correction Attempting to create sesible starting orbitals Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry O S aug-cc-pVTZ selected for orbital group 1 Library entry O P aug-cc-pVTZ selected for orbital group 1 Library entry O D aug-cc-pVTZ selected for orbital group 1 Library entry O F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 O1 8.00 2.872302451 -0.739837226 2.587473481 2 H11 1.00 1.114872273 -1.362093804 2.841067168 3 H12 1.00 3.830013761 -1.316171569 4.018958028 4 O2 0.00 1.378439935 3.695314083 -0.113721828 5 H21 0.00 2.070708975 2.651580550 1.227452707 6 H22 0.00 2.064068477 2.891071211 -1.605148488 7 O3 0.00 3.135930584 -0.914926021 -2.623419851 8 H31 0.00 4.498825631 -1.737132630 -3.498990436 9 H32 0.00 3.442272196 -1.193445196 -0.824149247 10 O4 0.00 -3.602349006 2.328401478 -0.006999546 11 H41 0.00 -1.900905744 3.072173114 -0.060459898 12 H42 0.00 -4.756064600 3.726008905 -0.126609761 13 O5 8.00 -2.162538326 -2.356006597 -2.556372368 14 H51 1.00 -0.415921161 -1.962442786 -2.953335797 15 H52 1.00 -2.946419399 -0.715571253 -2.334524191 16 O6 0.00 -1.929325336 -2.162116917 2.694734336 17 H61 0.00 -2.073694742 -2.741486160 0.942434764 18 H62 0.00 -2.891122234 -0.606044617 2.624241882 Bond lengths in Bohr (Angstrom) 1-2 1.881508394 1-3 1.816182875 4-5 1.835038214 4-6 1.827907705 7-8 1.816626122 ( 0.995651364) ( 0.961082588) ( 0.971060404) ( 0.967287101) ( 0.961317144) 7- 9 1.846291640 10-11 1.857676891 10-12 1.816224874 13-14 1.833887663 13-15 1.831587909 ( 0.977015461) ( 0.983040276) ( 0.961104813) ( 0.970451558) ( 0.969234581) 16-17 1.851233382 16-18 1.830678416 ( 0.979630518) ( 0.968753298) Bond angles 2- 1- 3 106.34164224 5- 4- 6 101.80474077 8- 7- 9 106.07790594 11-10-12 105.77218906 14-13-15 103.98227843 17-16-18 100.87100072 NUCLEAR CHARGE: 20 NUMBER OF PRIMITIVE AOS: 726 NUMBER OF SYMMETRY AOS: 648 NUMBER OF CONTRACTIONS: 552 ( 552A ) NUMBER OF CORE ORBITALS: 2 ( 2A ) NUMBER OF VALENCE ORBITALS: 12 ( 12A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 31.70759198 Eigenvalues of metric 1 0.306E-04 0.374E-04 0.538E-04 0.690E-04 0.835E-04 0.922E-04 0.101E-03 0.107E-03 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 40242.250 MB (compressed) written to integral file ( 40.7%) Node minimum: 9870.246 MB, node maximum: 10544.742 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2911989612. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 92 SEGMENT LENGTH: 31999984 RECORD LENGTH: 262144 Memory used in sort: 32.29 MW SORT1 READ 12360010740. AND WROTE 2474748909. INTEGRALS IN 14207 RECORDS. CPU TIME: 535.95 SEC, REAL TIME: 624.40 SEC SORT2 READ 9909582897. AND WROTE 11647729506. INTEGRALS IN 151896 RECORDS. CPU TIME: 67.91 SEC, REAL TIME: 602.30 SEC Node minimum: 2911875141. Node maximum: 2911989612. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.55 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 29 449.39 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 1019 1020 700 2100 5100 9000 9001 5000 BASIS BASIS BASIS GEOM RHF EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA HF INT CCSD(T) HF INT IBBA HF INT CPU TIMES * 88378.77 781.88 0.58 698.57 768.71 9165.79 250.09 368.51 0.54 704.02 765.86 REAL TIME * 107733.45 SEC DISK USED * 176.84 GB SF USED * 3.77 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 10+ 10- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 10 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -456.40538749 178.432743 -0.15016 0.28206 0.62987 0 start 2 0.000D+00 0.809D-07 -456.40538749 178.432767 -0.15016 0.28206 0.62987 0 orth Final occupancy: 10 !RHF STATE 1.1 Energy -456.405387488832 Nuclear energy -272.31669514 One-electron energy -273.30507601 Two-electron energy 89.21638366 Projector correction 0.4663E-08 Virial quotient -3.00448604 !RHF STATE 1.1 Dipole moment -0.15015977 0.28205747 0.62986820 Dipole moment /Debye -0.38164307 0.71687163 1.60086041 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.574160 -20.543734 -1.358739 -1.331278 -0.724168 -0.691223 -0.610136 -0.570640 -0.531609 -0.500467 11.1 12.1 0.022452 0.034586 HOMO 10.1 -0.500467 = -13.6184eV LUMO 11.1 0.022452 = 0.6109eV LUMO-HOMO 0.522919 = 14.2294eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 18.55 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 30 455.61 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 1019 1020 700 2100 5100 9000 9001 5000 2101 BASIS BASIS BASIS GEOM RHF EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL HF INT IBBA HF INT CCSD(T) HF INT IBBA HF CPU TIMES * 88527.02 148.25 781.88 0.58 698.57 768.71 9165.79 250.09 368.51 0.54 704.02 REAL TIME * 107915.74 SEC DISK USED * 176.84 GB SF USED * 3.77 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(21) = -456.40538749 AU 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 2 ( 2 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 542 ( 542 ) Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 4336 Number of doubly external CSFs: 9402616 Total number of CSFs: 9406953 Length of J-op integral file: 0.00 MB Length of K-op integral file: 20.96 MB Length of 3-ext integral record: 0.00 MB For full I/O caching in triples, increase memory by 1199.56 Mwords to 1699.84 Mwords. Multipassing necessary in transformation. To avoid, increase memory by 281.94 Mwords. Integral transformation finished. Total CPU:1530.64 sec, npass= 2 Memory used: 441.75 MW Reference energy: -456.40538749 MP2 singlet pair energy: -0.33949172 MP2 triplet pair energy: -0.19469200 MP2 correlation energy: -0.53418372 MP2 total energy: -456.93957121 SCS-MP2 correlation energy: -0.52853176 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -456.93391925 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.12316693 -0.54238290 -456.94777039 -0.00819918 0.00217787 0.14D-02 0.18D-02 1 1 2065.72 537.96 2 1.12979587 -0.54296198 -456.94834947 -0.00057908 -0.00901514 0.17D-04 0.20D-03 2 2 2596.74 538.64 3 1.13206794 -0.54308154 -456.94846904 -0.00011957 -0.00163891 0.13D-04 0.89D-05 3 3 3124.61 537.63 4 1.13275393 -0.54307750 -456.94846499 0.00000405 -0.00034510 0.66D-06 0.85D-06 4 4 3669.38 541.50 5 1.13289116 -0.54307260 -456.94846009 0.00000490 -0.00005244 0.17D-06 0.58D-07 5 5 4183.91 537.76 6 1.13293256 -0.54306846 -456.94845595 0.00000414 -0.00000979 0.20D-07 0.44D-08 6 6 4699.58 535.42 7 1.13294077 -0.54306813 -456.94845562 0.00000033 -0.00000079 0.24D-08 0.91D-09 6 1 5234.18 536.45 8 1.13294319 -0.54306799 -456.94845549 0.00000014 -0.00000023 0.41D-09 0.13D-09 6 2 5757.41 535.73 Norm of t1 vector: 0.04944066 S-energy: -0.00000015 T1 diagnostic: 0.00873996 D1 diagnostic: 0.01891007 CPU time for triples: 3428.36 sec for i = 1 - 5 / 8 (~ 26.8 % done) CPU time for triples: 4803.22 sec for i = 6 - 7 / 8 (~ 68.8 % done) CPU time for triples: 3889.81 sec for i = 8 - 8 / 8 ( 100.0 % done) Total CPU time for triples: 12191.74 sec RESULTS ======= Reference energy -456.405387490936 CCSD singlet pair energy -0.369743762900 CCSD triplet pair energy -0.173324081632 CCSD correlation energy -0.543067994551 Triples (T) contribution -0.016840994355 Total correlation energy -0.559908988905 CCSD total energy -456.948455485487 CCSD[T] energy -456.965833728986 CCSD-T energy -456.964991826038 !CCSD(T) total energy -456.965296479841 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 1534.25 41.77 1576.02 1593.00 CCSD iterations 4223.51 59.14 4282.65 4286.26 Triples 12191.74 32.15 12223.89 12233.22 Program statistics: Available memory in ccsd: 499999644 Min. memory needed in ccsd: 27425433 Max. memory used in ccsd: 35582737 Max. memory used in cckext: 24250461 ( 8 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 5259.75 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1380 T V H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 30 455.61 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1018 1019 1020 700 2100 5100 9000 9001 5000 2101 BASIS BASIS BASIS GEOM RHF EMBED MO POTENTIA CHANGE-E PROJECT RHF PROGRAMS * TOTAL CCSD(T) HF INT IBBA HF INT CCSD(T) HF INT IBBA CPU TIMES * 106476.62 17949.58 148.25 781.88 0.58 698.57 768.71 9165.79 250.09 368.51 0.54 REAL TIME * 126030.67 SEC DISK USED * 179.23 GB SF USED * 6.07 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING FINAL(21) = -456.96529648 AU SETTING CORRECT(21) = 0.00000000 AU SETTING FINAL_CORRECT(21) = -456.96529648 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DEN CANONICAL CORRECT FINAL_CORRECT 2.50D-02 -456.4053875 -1.02740529D-01 -456.9417894 6.00D-03 -456.4053875 -7.54409698D-02 -456.9470996 5.00D-03 -456.4053875 -5.23808136D-02 -456.9513300 4.00D-03 -456.4053875 -5.04603992D-02 -456.9518742 3.00D-03 -456.4053875 -3.09347925D-02 -456.9552396 2.00D-03 -456.4053875 -2.01813112D-02 -456.9577107 1.00D-03 -456.4053875 -7.14386550D-03 -456.9608224 8.00D-04 -456.4053875 -3.68864204D-03 -456.9620875 6.00D-04 -456.4053875 -1.44520246D-03 -456.9638745 4.00D-04 -456.4053875 -1.38970942D-03 -456.9638993 2.00D-04 -456.4053875 -8.04386732D-04 -456.9642145 8.00D-05 -456.4053875 -5.53228548D-04 -456.9647583 6.00D-05 -456.4053875 -5.45695232D-04 -456.9647853 4.00D-05 -456.4053875 -5.32758682D-04 -456.9648085 2.00D-05 -456.4053875 -3.36273405D-04 -456.9649229 1.00D-05 -456.4053875 -2.10485958D-04 -456.9650157 7.50D-06 -456.4053875 -1.41112350D-04 -456.9650674 5.00D-06 -456.4053875 -1.39702729D-04 -456.9650735 2.50D-06 -456.4053875 -8.44794385D-05 -456.9651859 1.00D-06 -456.4053875 -3.87065674D-05 -456.9652367 0.00D+00 -456.4053875 2.09911377D-09 -456.9652965 CCSD(T)/aug-cc-pVTZ energy= -456.965296479841 CCSD(T) HF-SCF HF-SCF CCSD(T) HF-SCF HF-SCF CCSD(T) HF-SCF -456.96529648 -456.40538749 -456.40538749 -456.96519798 -456.40534878 -456.40538749 -456.96510139 -456.40530301 ********************************************************************************************************************************** Variable memory released