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-2-19.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=[0.3,0.2,0.1,0.05,0.025,0.01,0.002,0.001,0.0005,0.00025,0.0001,0.000075,0.00005,0.000025,0.0] DO i=1,#DEN Basis=tzvp geometry={ANGSTROM; cl1 -3.779956 -1.628185 -0.126990 f1 -2.822421 2.548357 -0.278741 C1 -3.142997 0.423241 -0.020674 H1 -3.141837 0.579790 -1.080075 H2 -4.008686 0.779600 0.503024 !first group C2 -1.838434 0.351387 0.721714 H3 -1.750169 1.307982 1.239465 H4 -1.873090 -0.454238 1.460907 !second group C 1.905136 -0.020167 -0.390382 C 0.696036 0.126331 0.534378 H 1.793782 -0.933267 -0.987493 H 1.909849 0.809813 -1.106386 C -0.640274 0.172191 -0.204985 H 0.808380 1.040828 1.129178 H 0.690069 -0.704704 1.251187 H -0.766196 -0.747806 -0.787165 H -0.647752 1.012178 -0.905374 C 3.246392 -0.060178 0.342703 H 3.243819 -0.891942 1.057773 H 3.357302 0.851567 0.942118 C 4.455595 -0.200123 -0.582893 H 4.346495 -1.110618 -1.182357 H 4.459999 0.631372 -1.295925 C 5.790610 -0.239241 0.159999 H 5.828078 -1.079983 0.858170 H 6.633073 -0.341903 -0.528719 H 5.945526 0.674631 0.740001 } {ks,M06;wf,charge=-1} canonical(i)=energy {ibba,bonds=1,iborth='ZBD'} {embed,proj,n_orbitals=22,Aotrunc, DENKEEP=DEN(i) atoms, C1,H1,H2,f1,cl1,c2,h3,h4} {ks,M06;noenest;wf,44} dft_prime(i)=energy {Hf;wf,44; noenest;} {CCSD(T),nocheck;wf,44} final(i)=energy correct(i) = canonical(i)-dft_prime(i) final_correct(i)=final(i)+correct(i) {ibba,bonds=1,iborth='ZBD'} {embed,remove,proj} ENDDO table,den,canonical,correct,final_correct Variables initialized (856), CPU time= 0.02 sec Commands initialized (675), CPU time= 0.02 sec, 540 directives. Default parameters read. Elapsed time= 0.93 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: 24-Oct-14 TIME: 15:35:28 ********************************************************************************************************************************** SHA1: e0eacf402f6c74c3854d039c01be3bbbf0fd2b52 ********************************************************************************************************************************** Variable memory set to 500000000 words, buffer space 230000 words SETTING DEN(1) = 0.30000000 SETTING DEN(2) = 0.20000000 SETTING DEN(3) = 0.10000000 SETTING DEN(4) = 0.05000000 SETTING DEN(5) = 0.02500000 SETTING DEN(6) = 0.01000000 SETTING DEN(7) = 0.00200000 SETTING DEN(8) = 0.00100000 SETTING DEN(9) = 0.00050000 SETTING DEN(10) = 0.00025000 SETTING DEN(11) = 0.00010000 SETTING DEN(12) = 0.00007500 SETTING DEN(13) = 0.00005000 SETTING DEN(14) = 0.00002500 SETTING DEN(15) = 0.00000000 DO I = 1.00000000 SETTING BASIS = TZVP ZSYMEL=NOSYM Geometry recognized as XYZ Recomputing integrals since basis changed Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 6.00 3.600185270 -0.038110107 -0.737715064 10 C 6.00 1.315317413 0.238730991 1.009828067 11 H 1.00 3.389756707 -1.763619031 -1.866091320 12 H 1.00 3.609091549 1.530324782 -2.090766528 13 C 6.00 -1.209942505 0.325393831 -0.387365510 14 H 1.00 1.527616805 1.966879863 2.133837166 15 H 1.00 1.304041417 -1.331697559 2.364400761 16 H 1.00 -1.447900598 -1.413148534 -1.487526265 17 H 1.00 -1.224073877 1.912739209 -1.710908900 18 C 6.00 6.134791773 -0.113719939 0.647614812 19 H 1.00 6.129929508 -1.685526099 1.998901272 20 H 1.00 6.344381297 1.609228407 1.780344997 21 C 6.00 8.419854272 -0.378177661 -1.101508130 22 H 1.00 8.213685152 -2.098763849 -2.234330911 23 H 1.00 8.428176626 1.193120163 -2.448943328 24 C 6.00 10.942666994 -0.452099968 0.302354290 25 H 1.00 11.013471253 -2.040872089 1.621706268 26 H 1.00 12.534691334 -0.646103031 -0.999134107 27 H 1.00 11.235415806 1.274867825 1.398399222 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 24-25 2.066373572 24-26 2.065442019 24-27 2.066260902 ( 1.095362024) ( 1.528294406) ( 1.093477804) ( 1.092984847) ( 1.093418181) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 21-24-25 111.09865163 21-24-26 111.67960960 21-24-27 111.11349404 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 25-24-26 107.67980900 25-24-27 107.40220497 26-24-27 107.67081522 NUCLEAR CHARGE: 91 NUMBER OF PRIMITIVE AOS: 664 NUMBER OF SYMMETRY AOS: 613 NUMBER OF CONTRACTIONS: 418 ( 418A ) NUMBER OF CORE ORBITALS: 14 ( 14A ) NUMBER OF VALENCE ORBITALS: 57 ( 57A ) NUCLEAR REPULSION ENERGY 588.22817189 Eigenvalues of metric 1 0.576E-04 0.119E-03 0.280E-03 0.426E-03 0.440E-03 0.453E-03 0.509E-03 0.567E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5419.827 MB (compressed) written to integral file ( 23.0%) Node minimum: 1340.080 MB, node maximum: 1373.110 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 958563112. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 30 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2941859825. AND WROTE 358032429. INTEGRALS IN 1039 RECORDS. CPU TIME: 77.21 SEC, REAL TIME: 95.80 SEC SORT2 READ 1433313689. AND WROTE 3834383806. INTEGRALS IN 20448 RECORDS. CPU TIME: 32.92 SEC, REAL TIME: 52.89 SEC Node minimum: 958563112. Node maximum: 958628791. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 14.44 500 610 700 900 950 970 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 * 162.83 162.59 REAL TIME * 206.59 SEC DISK USED * 22.38 GB GA USED * 0.02 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 107356 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 1.5 337274 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 46+ 46- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.82E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 46 Molecular orbital dump at record 2100.2 Initial occupancy: 46 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -874.60320520 1997.993778 5.95386 -2.76896 0.63223 0 start 2 0.000D+00 0.488D-02 -865.65746074 1885.743823 -53.36079 25.39018 1.05052 1 diag 3 0.131D+01 0.156D-01 -874.66894964 1955.316189 6.43852 -3.81492 0.34900 2 diag 4 0.131D+01 0.477D-02 -874.99353281 1967.211621 6.12637 -2.47564 0.40313 3 diag 5 0.341D-02 0.118D-02 -875.02295996 1966.626481 5.62075 -1.45998 0.43696 4 diag 6 0.310D-02 0.296D-03 -875.02378629 1966.119229 5.46966 -1.31317 0.40884 5 diag 7 0.666D-03 0.212D-03 -875.02453894 1966.218558 5.44384 -1.37126 0.41161 6 diag 8 0.200D-03 0.502D-04 -875.02458211 1966.254570 5.45044 -1.33270 0.41720 7 diag 9 0.536D-04 0.178D-04 -875.02458638 1966.222167 5.44481 -1.33589 0.41638 8 diag 10 0.194D-04 0.490D-05 -875.02458671 1966.223570 5.44375 -1.33435 0.41575 9 orth 11 0.416D-05 0.158D-05 -875.02458666 1966.218645 5.44373 -1.33284 0.41589 0 orth Final occupancy: 46 !RKS STATE 1.1 Energy -875.024586658502 Nuclear energy 588.22817189 One-electron energy -2380.91095776 Two-electron energy 983.10932259 SCF exchange energy -85.31723647 Factor= 0.2700 Density functional -65.45112337 XC-M06=-65.45112337 Virial quotient -1.00322256 !RKS STATE 1.1 Dipole moment 5.44372584 -1.33283809 0.41588625 Dipole moment /Debye 13.83566472 -3.38751464 1.05700818 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.492857 -24.403150 -10.158870 -10.157930 -10.147023 -10.141851 -10.134517 -10.120385 -10.097726 -10.089329 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -9.363546 -7.071549 -7.066772 -7.066703 -0.829586 -0.733727 -0.693631 -0.660246 -0.626864 -0.592907 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.543834 -0.508251 -0.482687 -0.447415 -0.407762 -0.368921 -0.366853 -0.339580 -0.331324 -0.320301 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.299211 -0.294639 -0.276447 -0.271036 -0.265127 -0.246891 -0.244423 -0.218743 -0.215366 -0.207749 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 -0.169853 -0.126834 -0.125890 -0.088087 -0.086927 -0.082095 0.104963 0.135451 HOMO 46.1 -0.082095 = -2.2339eV LUMO 47.1 0.104963 = 2.8562eV LUMO-HOMO 0.187058 = 5.0901eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.44 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 5 4.40 700 1000 520 1800 2100 GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS INT CPU TIMES * 399.00 236.17 162.59 REAL TIME * 452.93 SEC DISK USED * 22.50 GB SF USED * 0.70 MB GA USED * 3.44 MB (max) 3.44 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(1) = -875.02458666 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RKS/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RKS/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Number of core orbitals: 14 ( 14 ) Number of closed-shell orbitals: 32 ( 32 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 71 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: 46 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 24 iter; Final gradient 0.81E-06 Iterative localization: IB/PM, 16 iter; Final gradient 0.55E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.588945 0.635487 1 CL1 - 2 F1 0.058359 0.020172 2 F1 - 3 C1 0.201662 0.185484 2 F1 - 1 CL1 0.058359 0.020172 3 C1 - 6 C2 0.968034 1.063601 3 C1 - 5 H2 0.931285 0.977753 3 C1 - 4 H1 0.922334 0.971094 3 C1 - 1 CL1 0.588945 0.635487 3 C1 - 2 F1 0.201662 0.185484 4 H1 - 3 C1 0.922334 0.971094 5 H2 - 3 C1 0.931285 0.977753 6 C2 - 3 C1 0.968034 1.063601 6 C2 - 13 C 0.957186 1.022628 6 C2 - 8 H4 0.927205 0.959218 6 C2 - 7 H3 0.918453 0.956513 7 H3 - 6 C2 0.918453 0.956513 8 H4 - 6 C2 0.927205 0.959218 9 C - 10 C 0.957527 1.021693 9 C - 18 C 0.957309 1.021457 9 C - 12 H 0.936362 0.964327 9 C - 11 H 0.936351 0.963887 10 C - 13 C 0.957951 1.023406 10 C - 9 C 0.957527 1.021693 10 C - 15 H 0.936127 0.962840 10 C - 14 H 0.936072 0.963392 11 H - 9 C 0.936351 0.963887 12 H - 9 C 0.936362 0.964327 13 C - 10 C 0.957951 1.023406 13 C - 6 C2 0.957186 1.022628 13 C - 16 H 0.934137 0.960548 13 C - 17 H 0.932540 0.961969 14 H - 10 C 0.936072 0.963392 15 H - 10 C 0.936127 0.962840 16 H - 13 C 0.934137 0.960548 17 H - 13 C 0.932540 0.961969 18 C - 9 C 0.957309 1.021457 18 C - 21 C 0.956420 1.019462 18 C - 19 H 0.936236 0.963706 18 C - 20 H 0.936232 0.963871 19 H - 18 C 0.936236 0.963706 20 H - 18 C 0.936232 0.963871 21 C - 24 C 0.969470 1.033663 21 C - 18 C 0.956420 1.019462 21 C - 22 H 0.938518 0.967236 21 C - 23 H 0.938498 0.967372 22 H - 21 C 0.938518 0.967236 23 H - 21 C 0.938498 0.967372 24 C - 21 C 0.969470 1.033663 24 C - 26 H 0.956106 0.984936 24 C - 25 H 0.952869 0.979792 24 C - 27 H 0.952847 0.979861 25 H - 24 C 0.952869 0.979792 26 H - 24 C 0.956106 0.984936 27 H - 24 C 0.952847 0.979861 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.708668 2 F1 0.305529 3 C1 3.663703 4 H1 0.983437 5 H2 0.985261 6 C2 3.869777 7 H3 0.993324 8 H4 0.998946 9 C 3.875267 10 C 3.874935 11 H 0.999253 12 H 0.999002 13 C 3.873935 14 H 0.999185 15 H 0.999555 16 H 0.999054 17 H 0.996580 18 C 3.874915 19 H 0.999328 20 H 0.999228 21 C 3.876632 22 H 0.998959 23 H 0.998869 24 C 3.876012 25 H 0.998795 26 H 0.998578 27 H 0.998758 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.98122 11.56663 17.54785 -0.54785 2 F1 3.99796 5.83883 9.83679 -0.83679 3 C1 3.38952 2.51724 5.90676 0.09324 4 H1 0.87130 0.87130 0.12870 5 H2 0.87860 0.87860 0.12140 6 C2 3.31265 2.73483 6.04748 -0.04748 7 H3 0.91829 0.91829 0.08171 8 H4 0.96754 0.96754 0.03246 9 C 3.31720 2.74526 6.06246 -0.06246 10 C 3.31692 2.74312 6.06005 -0.06005 11 H 0.97267 0.97267 0.02733 12 H 0.96842 0.96842 0.03158 13 C 3.31744 2.75488 6.07232 -0.07232 14 H 0.97145 0.97145 0.02855 15 H 0.97891 0.97891 0.02109 16 H 0.96924 0.96924 0.03076 17 H 0.94152 0.94152 0.05848 18 C 3.31951 2.74678 6.06629 -0.06629 19 H 0.97408 0.97408 0.02592 20 H 0.97222 0.97222 0.02778 21 C 3.31703 2.74829 6.06531 -0.06531 22 H 0.96773 0.96773 0.03227 23 H 0.96636 0.96636 0.03364 24 C 3.32999 2.79403 6.12403 -0.12403 25 H 0.96528 0.96528 0.03472 26 H 0.96230 0.96230 0.03770 27 H 0.96475 0.96475 0.03525 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.98122 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.95689 1.61402 1.99573 2 F1 1s 2.00000 2 F1 2s 1.99797 2 F1 2p 1.98802 1.86314 1.98767 3 C1 1s 1.99998 3 C1 2s 1.38954 3 C1 2p 0.93086 0.60080 0.98557 4 H1 1s 0.87130 5 H2 1s 0.87860 6 C2 1s 1.99999 6 C2 2s 1.31266 6 C2 2p 0.87499 0.95909 0.90075 7 H3 1s 0.91829 8 H4 1s 0.96754 9 C 1s 1.99999 9 C 2s 1.31721 9 C 2p 0.90090 0.93689 0.90747 10 C 1s 1.99999 10 C 2s 1.31693 10 C 2p 0.91113 0.93200 0.89999 11 H 1s 0.97267 12 H 1s 0.96842 13 C 1s 1.99999 13 C 2s 1.31745 13 C 2p 0.89112 0.94851 0.91524 14 H 1s 0.97145 15 H 1s 0.97891 16 H 1s 0.96924 17 H 1s 0.94152 18 C 1s 1.99999 18 C 2s 1.31952 18 C 2p 0.90944 0.93444 0.90289 19 H 1s 0.97408 20 H 1s 0.97222 21 C 1s 1.99999 21 C 2s 1.31704 21 C 2p 0.89881 0.93800 0.91148 22 H 1s 0.96773 23 H 1s 0.96636 24 C 1s 1.99999 24 C 2s 1.33000 24 C 2p 0.92144 0.94245 0.93014 25 H 1s 0.96528 26 H 1s 0.96230 27 H 1s 0.96475 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -101.492797 CL1 1 2.000 2 1 -24.400143 F1 2 2.000 3 1 -10.157251 C 24 2.000 4 1 -10.156369 C 21 2.000 5 1 -10.145448 C 18 2.000 6 1 -10.140338 C1 3 2.000 7 1 -10.132951 C 9 2.000 8 1 -10.118824 C 10 2.000 9 1 -10.096122 C 13 2.000 10 1 -10.087797 C2 6 2.000 11 1 -9.363351 CL1 1 2.000 12 1 -7.071538 CL1 1 2.000 13 1 -7.066759 CL1 1 2.000 14 1 -7.066700 CL1 1 2.000 15 1 -0.807140 F1 2 2.000 16 1 -0.579073 CL1 1 2.000 17 1 -0.436276 C 24 0.999 C 21 0.972 (other: 0.029) 18 1 -0.429626 C 21 1.000 C 18 0.966 (other: 0.034) 19 1 -0.419879 C 18 1.016 C 9 0.950 (other: 0.034) 20 1 -0.415479 C 24 1.037 H 26 0.949 21 1 -0.413965 C 24 1.034 H 27 0.951 22 1 -0.413956 C 24 1.034 H 25 0.951 23 1 -0.406993 C 21 1.029 H 23 0.949 (other: 0.022) 24 1 -0.406720 C 21 1.027 H 22 0.950 (other: 0.023) 25 1 -0.406596 C 9 1.020 C 10 0.947 (other: 0.034) 26 1 -0.396435 C 18 1.022 H 20 0.954 (other: 0.024) 27 1 -0.396185 C 18 1.020 H 19 0.957 (other: 0.024) 28 1 -0.390052 C 10 1.033 C 13 0.932 (other: 0.035) 29 1 -0.384591 C 9 1.027 H 12 0.950 (other: 0.023) 30 1 -0.383886 C 9 1.021 H 11 0.955 (other: 0.024) 31 1 -0.382753 C1 3 1.171 H1 4 0.821 32 1 -0.376493 C1 3 1.001 C2 6 0.941 H1 4 0.024 (other: 0.035) 33 1 -0.369188 C 10 1.023 H 14 0.953 (other: 0.024) 34 1 -0.369019 C 13 1.007 C2 6 0.954 (other: 0.039) 35 1 -0.367968 C 10 1.013 H 15 0.963 (other: 0.025) 36 1 -0.367802 C1 3 1.133 H2 5 0.849 37 1 -0.351581 C 13 1.063 H 17 0.916 (other: 0.021) 38 1 -0.349578 C2 6 1.089 H3 7 0.879 C1 3 0.022 39 1 -0.347763 C 13 1.025 H 16 0.951 (other: 0.024) 40 1 -0.342362 C2 6 1.023 H4 8 0.944 (other: 0.033) 41 1 -0.203585 CL1 1 1.543 C1 3 0.425 (other: 0.032) 42 1 -0.134310 CL1 1 1.993 43 1 -0.132715 CL1 1 1.998 44 1 -0.114987 F1 2 1.852 C1 3 0.127 (other: 0.021) 45 1 -0.098827 F1 2 1.987 46 1 -0.093242 F1 2 1.993 Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.44 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 5 5.81 700 1000 520 1800 2100 GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL IBBA KS INT CPU TIMES * 399.87 0.87 236.17 162.59 REAL TIME * 454.50 SEC DISK USED * 22.50 GB SF USED * 0.70 MB GA USED * 3.44 MB (max) 3.44 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=RKS/LOCAL(IBO) (state 1.1) Mulliken population on active atoms 1- 10 2.000004 1.999921 0.000000 0.000000 0.000000 2.001094 0.000021 0.000391 0.003427 2.010018 11- 20 2.000190 2.000038 2.000037 2.000003 2.003538 2.001016 0.000019 0.000032 0.000434 0.000000 21- 30 0.000001 0.000001 0.000004 0.000006 0.001056 0.000007 0.000009 0.009186 0.000218 0.000072 31- 40 1.988787 2.006542 0.003704 0.910054 0.001588 1.997470 0.042043 2.028128 0.031821 2.058115 41- 46 1.994564 1.991880 1.997416 2.001828 1.994639 1.990903 Total population of LMOs on active atoms = 43.0702 Atoms in active region: C1 H1 H2 F1 CL1 C2 H3 H4 MOs in active region: 34.1 31.1 46.1 42.1 41.1 45.1 43.1 36.1 2.1 14.1 1.1 13.1 12.1 11.1 16.1 6.1 44.1 15.1 32.1 10.1 38.1 40.1 Total number of electrons: 92.0000 Number of frozen electrons: 48.0000 Number of active electrons: 44.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: XC-M06 Factor: 1.0000 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 : 0.300000000 Number of functions on active atoms =154 Number of functions on enviorment atoms =264 Mulliken net orbital population of ALL AOs = 26.76230582 Mulliken net orbital population of active AOs = 25.44346720 Mulliken net opbital population on environment AOs = 1.31883862 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-155 141 142 143 144 145 146 147 148 149 150 151 152 153 154 233 Keeping basis centres : 1 [CL] 2 [F] 3 [C] 4 [H] 5 [H] 6 [C] 7 [H] 8 [H] 13 [C] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-155 141 142 143 144 145 146 147 148 149 150 151 152 153 154 233 Number of functions is being trimmed from 418 to 155 Trimmed basis set is: Basis set: RE-BASIS Basis size: 155 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 0.095164 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 418 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 13575.349682 0.000606 9 s 2035.233368 0.004698 9 s 463.225624 0.024332 9 s 131.200196 0.097400 9 s 42.853016 0.301956 9 s 15.584186 0.662336 9 s 6.206714 0.655953 9 s 2.576490 0.375856 9 s 0.576963 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 34.697232 0.011327 9 p 7.958262 0.076170 9 p 2.378083 0.301923 9 p 0.814332 0.727850 9 p 0.288875 1.000000 9 p 0.100568 1.000000 9 d 1.097000 0.577350 9 d 0.318000 0.577350 9 f 0.761000 0.258199 10 s 13575.349682 0.000606 10 s 2035.233368 0.004698 10 s 463.225624 0.024332 10 s 131.200196 0.097400 10 s 42.853016 0.301956 10 s 15.584186 0.662336 10 s 6.206714 0.655953 10 s 2.576490 0.375856 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 10 d 1.097000 0.577350 10 d 0.318000 0.577350 10 f 0.761000 0.258199 11 s 34.061341 0.025439 11 s 5.123575 0.190086 11 s 1.164663 0.852441 11 s 0.327230 1.000000 11 s 0.103072 1.000000 11 p 0.800000 1.000000 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 34.061341 0.025439 14 s 5.123575 0.190086 14 s 1.164663 0.852441 14 s 0.327230 1.000000 14 s 0.103072 1.000000 14 p 0.800000 1.000000 15 s 34.061341 0.025439 15 s 5.123575 0.190086 15 s 1.164663 0.852441 15 s 0.327230 1.000000 15 s 0.103072 1.000000 15 p 0.800000 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 16 p 0.800000 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 17 p 0.800000 1.000000 18 s 13575.349682 0.000606 18 s 2035.233368 0.004698 18 s 463.225624 0.024332 18 s 131.200196 0.097400 18 s 42.853016 0.301956 18 s 15.584186 0.662336 18 s 6.206714 0.655953 18 s 2.576490 0.375856 18 s 0.576963 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 34.697232 0.011327 18 p 7.958262 0.076170 18 p 2.378083 0.301923 18 p 0.814332 0.727850 18 p 0.288875 1.000000 18 p 0.100568 1.000000 18 d 1.097000 0.577350 18 d 0.318000 0.577350 18 f 0.761000 0.258199 19 s 34.061341 0.025439 19 s 5.123575 0.190086 19 s 1.164663 0.852441 19 s 0.327230 1.000000 19 s 0.103072 1.000000 19 p 0.800000 1.000000 20 s 34.061341 0.025439 20 s 5.123575 0.190086 20 s 1.164663 0.852441 20 s 0.327230 1.000000 20 s 0.103072 1.000000 20 p 0.800000 1.000000 21 s 13575.349682 0.000606 21 s 2035.233368 0.004698 21 s 463.225624 0.024332 21 s 131.200196 0.097400 21 s 42.853016 0.301956 21 s 15.584186 0.662336 21 s 6.206714 0.655953 21 s 2.576490 0.375856 21 s 0.576963 1.000000 21 s 0.229728 1.000000 21 s 0.095164 1.000000 21 p 34.697232 0.011327 21 p 7.958262 0.076170 21 p 2.378083 0.301923 21 p 0.814332 0.727850 21 p 0.288875 1.000000 21 p 0.100568 1.000000 21 d 1.097000 0.577350 21 d 0.318000 0.577350 21 f 0.761000 0.258199 22 s 34.061341 0.025439 22 s 5.123575 0.190086 22 s 1.164663 0.852441 22 s 0.327230 1.000000 22 s 0.103072 1.000000 22 p 0.800000 1.000000 23 s 34.061341 0.025439 23 s 5.123575 0.190086 23 s 1.164663 0.852441 23 s 0.327230 1.000000 23 s 0.103072 1.000000 23 p 0.800000 1.000000 24 s 13575.349682 0.000606 24 s 2035.233368 0.004698 24 s 463.225624 0.024332 24 s 131.200196 0.097400 24 s 42.853016 0.301956 24 s 15.584186 0.662336 24 s 6.206714 0.655953 24 s 2.576490 0.375856 24 s 0.576963 1.000000 24 s 0.229728 1.000000 24 s 0.095164 1.000000 24 p 34.697232 0.011327 24 p 7.958262 0.076170 24 p 2.378083 0.301923 24 p 0.814332 0.727850 24 p 0.288875 1.000000 24 p 0.100568 1.000000 24 d 1.097000 0.577350 24 d 0.318000 0.577350 24 f 0.761000 0.258199 25 s 34.061341 0.025439 25 s 5.123575 0.190086 25 s 1.164663 0.852441 25 s 0.327230 1.000000 25 s 0.103072 1.000000 25 p 0.800000 1.000000 26 s 34.061341 0.025439 26 s 5.123575 0.190086 26 s 1.164663 0.852441 26 s 0.327230 1.000000 26 s 0.103072 1.000000 26 p 0.800000 1.000000 27 s 34.061341 0.025439 27 s 5.123575 0.190086 27 s 1.164663 0.852441 27 s 0.327230 1.000000 27 s 0.103072 1.000000 27 p 0.800000 1.000000 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 -1.209942505 0.325393831 -0.387365510 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6-8 2.067190203 6-9 2.882355609 ( 1.093909946) ( 1.525276902) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3-6-8 109.97090186 3-6-9 112.79366595 4-3-5 115.80276585 4-3-6 119.65454648 5-3-6 118.37881838 7-6-8 109.11885369 7-6-9 109.12904627 8-6-9 110.42089120 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 255 NUMBER OF SYMMETRY AOS: 234 NUMBER OF CONTRACTIONS: 155 ( 155A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.461E-03 0.719E-03 0.206E-02 0.506E-02 0.581E-02 0.634E-02 0.743E-02 0.920E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 255.328 MB (compressed) written to integral file ( 38.7%) Node minimum: 56.623 MB, node maximum: 72.352 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 18271012. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 82723129. AND WROTE 14644923. INTEGRALS IN 43 RECORDS. CPU TIME: 2.26 SEC, REAL TIME: 2.78 SEC SORT2 READ 58665742. AND WROTE 73090095. INTEGRALS IN 928 RECORDS. CPU TIME: 0.68 SEC, REAL TIME: 1.05 SEC Node minimum: 18267990. Node maximum: 18277058. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Use fine grid record 1800.2 for energy threshold 1.0D-06 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 42790 points in CPU time 0.7 Computed new grid on record 1800.1 in CPU time 0.1 Created sensible starting orbitals ekern(old,new): -86.901563167725101 139.01966210987209 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 CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 -1.209942505 0.325393831 -0.387365510 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6-8 2.067190203 6-9 2.882355609 ( 1.093909946) ( 1.525276902) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3-6-8 109.97090186 3-6-9 112.79366595 4-3-5 115.80276585 4-3-6 119.65454648 5-3-6 118.37881838 7-6-8 109.11885369 7-6-9 109.12904627 8-6-9 110.42089120 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 255 NUMBER OF SYMMETRY AOS: 234 NUMBER OF CONTRACTIONS: 155 ( 155A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.461E-03 0.719E-03 0.206E-02 0.506E-02 0.581E-02 0.634E-02 0.743E-02 0.920E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 255.590 MB (compressed) written to integral file ( 38.6%) Node minimum: 58.720 MB, node maximum: 69.730 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 18271012. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 82723129. AND WROTE 14644923. INTEGRALS IN 43 RECORDS. CPU TIME: 2.12 SEC, REAL TIME: 2.66 SEC SORT2 READ 58665742. AND WROTE 73090095. INTEGRALS IN 1000 RECORDS. CPU TIME: 0.63 SEC, REAL TIME: 1.07 SEC Node minimum: 18267990. Node maximum: 18277058. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.34 500 610 700 702 900 950 970 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 16.17 700 1000 520 2100 701 4100 702 1001 5100 9000 GEOM BASIS MCVARS RKS GEOM EMBED MO GEOM BASIS EMBED MO POTENTIA 9001 5000 CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA KS INT CPU TIMES * 455.01 5.21 0.87 236.17 162.59 REAL TIME * 515.89 SEC DISK USED * 22.50 GB SF USED * 0.70 MB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 42790 points in CPU time 0.6 Computed new grid on record 1800.1 in CPU time 0.6 127449 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 22+ 22- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 22 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 -827.39936242 874.491307 -27.36325 0.96910 -21.66444 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 42790 points in CPU time 0.7 Computed new grid on record 1800.1 in CPU time 0.0 2 0.000D+00 0.119D+00 -818.98972167 1067.291053 45.12503 29.52958 16.03298 1 diag 3 0.217D+01 0.117D+00 -846.92863261 863.134809 21.10244 -46.02748 4.09808 2 diag 4 0.787D+00 0.673D-01 -812.59033087 1019.418132 35.18817 82.46575 1.43233 3 diag 5 0.752D+00 0.103D+00 -863.89984989 910.018154 17.33182 19.88050 3.43515 4 diag 6 0.210D+00 0.438D-01 -871.85673372 893.929297 14.86967 -0.92257 1.84575 5 diag 7 0.216D+00 0.114D-01 -871.67098956 849.604655 12.62633 -2.96528 4.16764 6 diag 8 0.707D+00 0.124D-01 -872.13057105 887.659166 13.43262 -0.24258 0.86962 7 orth 9 0.720D+00 0.510D-02 -872.20210479 881.882284 13.83288 -0.32413 1.04364 8 diag 10 0.226D-01 0.190D-02 -872.21760538 878.754161 13.52861 -0.29643 1.03571 9 diag 11 0.276D-01 0.439D-03 -872.21964993 877.907662 13.55030 -0.35887 1.18270 9 diag 12 0.237D-01 0.418D-03 -872.22182174 877.331833 13.49327 -0.50346 1.38892 9 diag 13 0.308D-01 0.477D-03 -872.22306113 877.078394 13.47188 -0.57581 1.50328 9 diag 14 0.161D-01 0.431D-03 -872.22397994 877.459161 13.47570 -0.61829 1.52903 9 diag 15 0.428D-02 0.152D-03 -872.22487449 877.234218 13.45405 -0.67837 1.63947 9 diag 16 0.136D-01 0.111D-03 -872.22491894 877.358220 13.45954 -0.67982 1.63416 9 diag 17 0.643D-03 0.300D-04 -872.22489690 877.400285 13.46009 -0.67904 1.62866 9 fixocc 18 0.515D-03 0.388D-05 -872.22492305 877.394249 13.45968 -0.68290 1.63386 9 orth 19 0.735D-03 0.202D-05 -872.22491482 877.393209 13.45979 -0.68191 1.63169 9 diag 20 0.132D-03 0.852D-06 -872.22491405 877.393472 13.45987 -0.68200 1.63167 9 diag 21 0.590D-04 0.474D-06 -872.22491531 877.393381 13.45988 -0.68215 1.63169 9 diag 22 0.261D-04 0.181D-06 -872.22491619 877.393523 13.45987 -0.68221 1.63179 9 diag 23 0.173D-04 0.581D-07 -872.22491636 877.393397 13.45988 -0.68223 1.63181 9 diag 24 0.341D-05 0.389D-07 -872.22491625 877.393644 13.45989 -0.68221 1.63178 0 orth Final occupancy: 22 !RKS STATE 1.1 Energy -872.224916250380 Nuclear energy -86.90156317 One-electron energy -1186.26245908 Two-electron energy 438.69682203 Projector correction 0.3677E+00 SCF exchange energy -49.81617667 Factor= 0.2700 Density functional -38.12541121 XC-M06=-38.12541121 Virial quotient -1.36446500 !RKS STATE 1.1 Dipole moment 13.45988666 -0.68221405 1.63178220 Dipole moment /Debye 34.20937874 -1.73390159 4.14730500 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.347122 -24.341244 -10.262704 -9.969957 -9.218949 -6.924000 -6.923980 -6.922869 -0.779740 -0.652899 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.487244 -0.373987 -0.330392 -0.189548 -0.093186 -0.075508 -0.042988 -0.036790 -0.022159 -0.007618 21.1 22.1 23.1 24.1 -0.003551 0.239785 0.289646 0.327561 HOMO 22.1 0.239785 = 6.5249eV LUMO 23.1 0.289646 = 7.8817eV LUMO-HOMO 0.049861 = 1.3568eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.34 500 610 700 702 900 950 970 1001 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 14 16.76 700 1000 520 2100 701 4100 702 1001 5100 9000 GEOM BASIS MCVARS RKS GEOM EMBED MO GEOM BASIS EMBED MO POTENTIA 9001 5000 1800 2101 CHANGE-E PROJECT GRID RKS PROGRAMS * TOTAL KS INT IBBA KS INT CPU TIMES * 480.72 25.70 5.21 0.87 236.17 162.59 REAL TIME * 544.24 SEC DISK USED * 22.50 GB SF USED * 0.70 MB GA USED * 3.44 MB (max) 1.37 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(1) = -872.22491625 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 22+ 22- 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 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -870.46531401 804.662026 13.45989 -0.68221 1.63178 0 start 2 0.000D+00 0.620D-02 -870.48595157 805.023766 13.62253 -0.58513 1.63654 1 diag 3 0.363D-01 0.693D-03 -870.48782588 805.443731 13.66114 -0.48306 1.58323 2 diag 4 0.179D-01 0.302D-03 -870.48985281 805.661056 13.70333 -0.44256 1.53188 3 diag 5 0.143D-01 0.218D-03 -870.49140191 805.941268 13.72388 -0.39933 1.46280 4 diag 6 0.148D-01 0.134D-03 -870.49254160 806.154770 13.74166 -0.37791 1.39848 5 diag 7 0.138D-01 0.930D-04 -870.49312984 806.314064 13.75333 -0.36522 1.34766 6 diag 8 0.104D-01 0.710D-04 -870.49350035 806.401760 13.76133 -0.35892 1.30612 7 orth 9 0.942D-02 0.532D-04 -870.49370902 806.491499 13.77069 -0.36056 1.27014 8 diag 10 0.953D-02 0.319D-04 -870.49408757 806.431744 13.78014 -0.38056 1.25799 9 diag 11 0.978D-02 0.571D-04 -870.49406867 806.452174 13.78011 -0.38032 1.25553 9 diag 12 0.307D-03 0.410D-04 -870.49416399 806.464384 13.78192 -0.38818 1.25437 9 diag 13 0.261D-02 0.274D-04 -870.49421350 806.494164 13.78261 -0.39109 1.25174 9 diag 14 0.126D-02 0.337D-05 -870.49423866 806.495623 13.78283 -0.39256 1.25211 9 diag 15 0.464D-03 0.117D-05 -870.49424211 806.497656 13.78290 -0.39258 1.25192 9 diag 16 0.529D-04 0.757D-06 -870.49424425 806.496837 13.78291 -0.39263 1.25203 9 diag 17 0.128D-04 0.132D-06 -870.49424492 806.496921 13.78291 -0.39263 1.25202 9 fixocc 18 0.510D-05 0.106D-06 -870.49424524 806.496749 13.78292 -0.39264 1.25204 9 orth 19 0.300D-05 0.617D-07 -870.49424537 806.496817 13.78292 -0.39264 1.25203 9 diag 20 0.316D-05 0.228D-07 -870.49424535 806.496795 13.78293 -0.39264 1.25202 9 diag 21 0.784D-06 0.138D-07 -870.49424531 806.496807 13.78293 -0.39264 1.25202 0 orth Final occupancy: 22 !RHF STATE 1.1 Energy -870.494245305671 Nuclear energy -86.90156317 One-electron energy -1187.22873707 Two-electron energy 403.24840350 Projector correction 0.3877E+00 Virial quotient -1.36206972 !RHF STATE 1.1 Dipole moment 13.78292537 -0.39264390 1.25202235 Dipole moment /Debye 35.03040746 -0.99793589 3.18211497 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -104.434572 -25.837540 -11.232176 -10.851877 -10.164282 -7.630752 -7.629144 -7.628954 -1.108747 -0.845768 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.699854 -0.533176 -0.463365 -0.298423 -0.231743 -0.219707 -0.205227 -0.190468 -0.137040 -0.106361 21.1 22.1 23.1 24.1 -0.103657 0.186866 0.412613 0.474828 HOMO 22.1 0.186866 = 5.0849eV LUMO 23.1 0.412613 = 11.2278eV LUMO-HOMO 0.225747 = 6.1429eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.34 500 610 700 702 900 950 970 1001 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 15 17.84 700 1000 520 2100 701 4100 702 1001 5100 9000 GEOM BASIS MCVARS RKS GEOM EMBED MO GEOM BASIS EMBED MO POTENTIA 9001 5000 1800 2101 2102 CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL HF KS INT IBBA KS INT CPU TIMES * 488.46 7.74 25.70 5.21 0.87 236.17 162.59 REAL TIME * 553.84 SEC DISK USED * 22.50 GB SF USED * 0.70 MB GA USED * 3.44 MB (max) 1.37 MB (current) ********************************************************************************************************************************** 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: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Number of external orbitals: 133 ( 133 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 14 Number of N-2 electron functions: 105 Number of singly external CSFs: 1862 Number of doubly external CSFs: 1734453 Total number of CSFs: 1736316 Length of J-op integral file: 0.00 MB Length of K-op integral file: 1.65 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 43.57 Mwords without degradation in triples Integral transformation finished. Total CPU: 14.96 sec, npass= 1 Memory used: 32.79 MW Reference energy: -870.88189674 MP2 singlet pair energy: -0.46744517 MP2 triplet pair energy: -0.27454834 MP2 correlation energy: -0.74199351 MP2 total energy: -871.62389025 SCS-MP2 correlation energy: -0.73176428 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -871.61366102 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.22121189 -0.77759962 -871.65949635 -0.03560610 -0.01957583 0.27D-02 0.30D-02 1 1 32.23 17.41 2 1.23558086 -0.77962645 -871.66152319 -0.00202683 -0.01491591 0.23D-03 0.37D-03 2 2 49.74 17.97 3 1.24165042 -0.78008403 -871.66198077 -0.00045758 -0.00240593 0.25D-03 0.35D-04 3 3 67.30 18.10 4 1.24554087 -0.78025684 -871.66215357 -0.00017280 -0.00068861 0.14D-03 0.16D-04 4 4 84.93 18.23 5 1.25061906 -0.78048051 -871.66237725 -0.00022368 -0.00038369 0.83D-04 0.86D-05 5 5 102.47 18.29 6 1.25994748 -0.78067098 -871.66256772 -0.00019047 -0.00037877 0.26D-04 0.35D-05 6 6 119.98 18.28 7 1.26676181 -0.78068773 -871.66258447 -0.00001675 -0.00021105 0.11D-04 0.15D-05 6 2 137.55 18.30 8 1.26945316 -0.78069484 -871.66259158 -0.00000711 -0.00006661 0.85D-05 0.84D-06 6 1 155.16 18.36 9 1.27072046 -0.78070963 -871.66260636 -0.00001479 -0.00001285 0.86D-05 0.62D-06 6 3 172.66 18.34 10 1.27116487 -0.78071780 -871.66261454 -0.00000817 -0.00000530 0.88D-05 0.62D-06 6 4 190.18 18.33 11 1.27078839 -0.78070681 -871.66260355 0.00001099 -0.00000016 0.85D-05 0.60D-06 6 2 207.73 18.32 12 1.26930747 -0.78065517 -871.66255191 0.00005164 0.00001682 0.67D-05 0.54D-06 6 5 225.20 18.31 13 1.26845047 -0.78058919 -871.66248592 0.00006598 0.00004260 0.45D-05 0.53D-06 6 6 242.66 18.31 14 1.26910292 -0.78056442 -871.66246116 0.00002477 0.00003781 0.29D-05 0.67D-06 6 1 260.19 18.30 15 1.27204727 -0.78053548 -871.66243221 0.00002894 0.00003054 0.14D-05 0.21D-06 6 4 277.71 18.30 16 1.27541240 -0.78052872 -871.66242546 0.00000676 0.00000813 0.52D-06 0.94D-07 6 3 295.20 18.30 17 1.27678257 -0.78052485 -871.66242158 0.00000387 0.00000234 0.32D-06 0.44D-07 6 4 312.77 18.29 18 1.27798195 -0.78052456 -871.66242130 0.00000028 -0.00001108 0.11D-06 0.13D-07 6 6 330.30 18.29 19 1.27815695 -0.78052281 -871.66241954 0.00000176 0.00000145 0.95D-07 0.15D-07 6 4 347.77 18.31 20 1.27860351 -0.78052062 -871.66241736 0.00000218 -0.00000615 0.42D-07 0.66D-08 6 1 365.53 18.32 21 1.27891647 -0.78051910 -871.66241584 0.00000152 -0.00000330 0.17D-07 0.20D-08 6 2 383.30 18.32 22 1.27904209 -0.78051888 -871.66241561 0.00000023 -0.00000062 0.10D-07 0.13D-08 6 5 401.05 18.33 23 1.27922742 -0.78051872 -871.66241546 0.00000016 0.00000016 0.58D-08 0.75D-09 6 3 418.81 18.33 Norm of t1 vector: 0.19831037 S-energy: 0.00000086 T1 diagnostic: 0.02650034 D1 diagnostic: 0.13452536 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) 14 1 1 -0.06774264 14 1 3 0.10697192 Total CPU time for triples: 281.08 sec RESULTS ======= Reference energy -870.881896735322 CCSD singlet pair energy -0.524950246305 CCSD triplet pair energy -0.255569332938 CCSD correlation energy -0.780518722208 Triples (T) contribution -0.023573871360 Total correlation energy -0.804092593568 CCSD total energy -871.662415457530 CCSD[T] energy -871.687336814751 CCSD-T energy -871.685486841234 !CCSD(T) total energy -871.685989328890 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 15.22 0.99 16.21 16.23 CCSD iterations 403.62 9.03 412.65 421.66 Triples 281.08 1.87 282.95 282.96 Program statistics: Available memory in ccsd: 499999116 Min. memory needed in ccsd: 4534941 Max. memory used in ccsd: 6057798 Max. memory used in cckext: 5311194 (23 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 171.80 500 610 700 702 900 950 970 1001 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 15 17.84 700 1000 520 2100 701 4100 702 1001 5100 9000 GEOM BASIS MCVARS RKS GEOM EMBED MO GEOM BASIS EMBED MO POTENTIA 9001 5000 1800 2101 2102 CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT IBBA KS INT CPU TIMES * 1188.55 700.08 7.74 25.70 5.21 0.87 236.17 162.59 REAL TIME * 1275.30 SEC DISK USED * 22.84 GB SF USED * 328.47 MB GA USED * 3.44 MB (max) 1.37 MB (current) ********************************************************************************************************************************** SETTING FINAL(1) = -871.68598933 AU SETTING CORRECT(1) = -2.79967041 AU SETTING FINAL_CORRECT(1) = -874.48565974 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2102.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2102.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 33 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: 22 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 181 iter; Final gradient 0.96E-06 Iterative localization: IB/PM, 10 iter; Final gradient 0.19E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 3 C1 - 4 H1 0.950137 0.978224 3 C1 - 5 H2 0.867521 0.955942 3 C1 - 6 C2 0.427493 1.893014 3 C1 - 9 C 0.097975 1.608210 3 C1 - 8 H4 0.030253 0.085496 4 H1 - 3 C1 0.950137 0.978224 5 H2 - 3 C1 0.867521 0.955942 5 H2 - 9 C 0.038051 0.351689 6 C2 - 8 H4 0.740434 0.946132 6 C2 - 7 H3 0.720032 0.974228 6 C2 - 9 C 0.429857 3.769825 6 C2 - 3 C1 0.427493 1.893014 7 H3 - 6 C2 0.720032 0.974228 7 H3 - 9 C 0.058402 0.898826 7 H3 - 8 H4 0.036226 0.087583 8 H4 - 6 C2 0.740434 0.946132 8 H4 - 9 C 0.055237 0.971060 8 H4 - 7 H3 0.036226 0.087583 8 H4 - 3 C1 0.030253 0.085496 9 C - 6 C2 0.429857 3.769825 9 C - 3 C1 0.097975 1.608210 9 C - 7 H3 0.058402 0.898826 9 C - 8 H4 0.055237 0.971060 9 C - 5 H2 0.038051 0.351689 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.050122 2 F1 0.034306 3 C1 2.409125 4 H1 0.997059 5 H2 0.965206 6 C2 2.370936 7 H3 0.857356 8 H4 0.887539 9 C 0.686955 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.99904 11.97573 17.97477 -0.97477 2 F1 3.99970 5.98307 9.98276 -0.98276 3 C1 3.26643 3.29700 6.56343 -0.56343 4 H1 0.94577 0.94577 0.05423 5 H2 0.81347 0.81347 0.18653 6 C2 2.74623 3.26109 6.00732 -0.00732 7 H3 0.62232 0.62232 0.37768 8 H4 0.66465 0.66465 0.33535 9 C 0.36778 0.05774 0.42552 -0.42552 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.99904 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.99279 1.98727 1.99568 2 F1 1s 2.00000 2 F1 2s 1.99970 2 F1 2p 1.99642 1.99500 1.99165 3 C1 1s 1.99997 3 C1 2s 1.26646 3 C1 2p 0.52889 1.86257 0.90553 4 H1 1s 0.94577 5 H2 1s 0.81347 6 C2 1s 1.97138 6 C2 2s 0.77485 6 C2 2p 1.01731 1.14893 1.09485 7 H3 1s 0.62232 8 H4 1s 0.66465 9 C 1s 0.33550 9 C 2s 0.03228 9 C 2p 0.02457 0.01318 0.01998 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -104.434527 CL1 1 2.000 2 1 -25.834242 F1 2 2.000 3 1 -11.101221 C2 6 1.983 4 1 -10.850452 C1 3 2.000 5 1 -10.164008 CL1 1 2.000 6 1 -7.630432 CL1 1 2.000 7 1 -7.629135 CL1 1 2.000 8 1 -7.628910 CL1 1 2.000 9 1 -1.082379 F1 2 2.000 10 1 -0.682668 C2 6 1.090 H3 7 0.508 C 9 0.233 C1 3 0.125 H2 5 0.032 11 1 -0.655843 CL1 1 2.000 12 1 -0.616012 C2 6 1.107 H4 8 0.591 C 9 0.151 C1 3 0.080 H3 7 0.052 13 1 -0.448473 C1 3 1.262 H2 5 0.717 (other: 0.021) 14 1 -0.364605 C1 3 1.013 H1 4 0.929 H2 5 0.041 15 1 -0.322642 C2 6 1.797 C1 3 0.086 H3 7 0.053 H4 8 0.045 16 1 -0.237845 F1 2 1.988 17 1 -0.213763 F1 2 2.000 18 1 -0.204251 F1 2 1.995 19 1 -0.110554 CL1 1 1.999 20 1 -0.105045 CL1 1 1.992 21 1 -0.088761 CL1 1 1.983 22 1 0.039806 C1 3 1.985 Localized orbitals saved to record 2102.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 171.80 500 610 700 702 900 950 970 1001 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 15 18.04 700 1000 520 2100 701 4100 702 1001 5100 9000 GEOM BASIS MCVARS RKS GEOM EMBED MO GEOM BASIS EMBED MO POTENTIA 9001 5000 1800 2101 2102 CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL IBBA CCSD(T) HF KS INT IBBA KS INT CPU TIMES * 1188.93 0.39 700.08 7.74 25.70 5.21 0.87 236.17 162.59 REAL TIME * 1276.12 SEC DISK USED * 22.84 GB SF USED * 328.47 MB GA USED * 3.44 MB (max) 1.37 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 2.00000000 SETTING BASIS = TZVP ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 6.00 3.600185270 -0.038110107 -0.737715064 10 C 6.00 1.315317413 0.238730991 1.009828067 11 H 1.00 3.389756707 -1.763619031 -1.866091320 12 H 1.00 3.609091549 1.530324782 -2.090766528 13 C 6.00 -1.209942505 0.325393831 -0.387365510 14 H 1.00 1.527616805 1.966879863 2.133837166 15 H 1.00 1.304041417 -1.331697559 2.364400761 16 H 1.00 -1.447900598 -1.413148534 -1.487526265 17 H 1.00 -1.224073877 1.912739209 -1.710908900 18 C 6.00 6.134791773 -0.113719939 0.647614812 19 H 1.00 6.129929508 -1.685526099 1.998901272 20 H 1.00 6.344381297 1.609228407 1.780344997 21 C 6.00 8.419854272 -0.378177661 -1.101508130 22 H 1.00 8.213685152 -2.098763849 -2.234330911 23 H 1.00 8.428176626 1.193120163 -2.448943328 24 C 6.00 10.942666994 -0.452099968 0.302354290 25 H 1.00 11.013471253 -2.040872089 1.621706268 26 H 1.00 12.534691334 -0.646103031 -0.999134107 27 H 1.00 11.235415806 1.274867825 1.398399222 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 24-25 2.066373572 24-26 2.065442019 24-27 2.066260902 ( 1.095362024) ( 1.528294406) ( 1.093477804) ( 1.092984847) ( 1.093418181) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 21-24-25 111.09865163 21-24-26 111.67960960 21-24-27 111.11349404 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 25-24-26 107.67980900 25-24-27 107.40220497 26-24-27 107.67081522 NUCLEAR CHARGE: 91 NUMBER OF PRIMITIVE AOS: 664 NUMBER OF SYMMETRY AOS: 613 NUMBER OF CONTRACTIONS: 418 ( 418A ) NUMBER OF CORE ORBITALS: 14 ( 14A ) NUMBER OF VALENCE ORBITALS: 57 ( 57A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 588.22817189 Eigenvalues of metric 1 0.576E-04 0.119E-03 0.280E-03 0.426E-03 0.440E-03 0.453E-03 0.509E-03 0.567E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5419.827 MB (compressed) written to integral file ( 23.0%) Node minimum: 1331.167 MB, node maximum: 1365.508 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 958563112. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 30 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2941859825. AND WROTE 358032429. INTEGRALS IN 1039 RECORDS. CPU TIME: 69.24 SEC, REAL TIME: 83.21 SEC SORT2 READ 1433313689. AND WROTE 3834383806. INTEGRALS IN 20772 RECORDS. CPU TIME: 16.22 SEC, REAL TIME: 62.98 SEC Node minimum: 958563112. Node maximum: 958628791. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.76 500 610 702 700 900 950 970 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 17.31 1000 520 4100 1001 9001 1800 700 BASIS MCVARS EMBED MO BASIS CHANGE-E GRID GEOM PROGRAMS * TOTAL INT IBBA CCSD(T) HF KS INT IBBA KS INT CPU TIMES * 1326.85 137.91 0.39 700.08 7.74 25.70 5.21 0.87 236.17 162.59 REAL TIME * 1478.75 SEC DISK USED * 23.36 GB SF USED * 328.47 MB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Warning: extending grid record 1800.2 from 837 to 2211 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 107356 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 1.5 337274 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 46+ 46- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.82E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 46 Molecular orbital dump at record 2100.2 Initial occupancy: 46 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -874.60320520 1997.993778 5.95386 -2.76896 0.63223 0 start 2 0.000D+00 0.488D-02 -865.65746074 1885.743823 -53.36079 25.39018 1.05052 1 diag 3 0.131D+01 0.156D-01 -874.66894964 1955.316189 6.43852 -3.81492 0.34900 2 diag 4 0.131D+01 0.477D-02 -874.99353281 1967.211621 6.12637 -2.47564 0.40313 3 diag 5 0.341D-02 0.118D-02 -875.02295996 1966.626481 5.62075 -1.45998 0.43696 4 diag 6 0.310D-02 0.296D-03 -875.02378629 1966.119229 5.46966 -1.31317 0.40884 5 diag 7 0.666D-03 0.212D-03 -875.02453894 1966.218558 5.44384 -1.37126 0.41161 6 diag 8 0.200D-03 0.502D-04 -875.02458211 1966.254570 5.45044 -1.33270 0.41720 7 diag 9 0.536D-04 0.178D-04 -875.02458638 1966.222167 5.44481 -1.33589 0.41638 8 diag 10 0.194D-04 0.490D-05 -875.02458671 1966.223570 5.44375 -1.33435 0.41575 9 orth 11 0.416D-05 0.158D-05 -875.02458666 1966.218645 5.44373 -1.33284 0.41589 0 orth Final occupancy: 46 !RKS STATE 1.1 Energy -875.024586658476 Nuclear energy 588.22817189 One-electron energy -2380.91095776 Two-electron energy 983.10932259 SCF exchange energy -85.31723647 Factor= 0.2700 Density functional -65.45112337 XC-M06=-65.45112337 Virial quotient -1.00322256 !RKS STATE 1.1 Dipole moment 5.44372584 -1.33283809 0.41588625 Dipole moment /Debye 13.83566472 -3.38751464 1.05700818 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.492857 -24.403150 -10.158870 -10.157930 -10.147023 -10.141851 -10.134517 -10.120385 -10.097726 -10.089329 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -9.363546 -7.071549 -7.066772 -7.066703 -0.829586 -0.733727 -0.693631 -0.660246 -0.626864 -0.592907 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.543834 -0.508251 -0.482687 -0.447415 -0.407762 -0.368921 -0.366853 -0.339580 -0.331324 -0.320301 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.299211 -0.294639 -0.276447 -0.271036 -0.265127 -0.246891 -0.244423 -0.218743 -0.215366 -0.207749 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 -0.169853 -0.126834 -0.125890 -0.088087 -0.086927 -0.082095 0.104963 0.135451 HOMO 46.1 -0.082095 = -2.2339eV LUMO 47.1 0.104963 = 2.8562eV LUMO-HOMO 0.187058 = 5.0901eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 14.76 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 9 21.51 1000 520 4100 1001 9001 1800 700 1800(1) 2100 BASIS MCVARS EMBED MO BASIS CHANGE-E GRID GEOM GRID RKS PROGRAMS * TOTAL KS INT IBBA CCSD(T) HF KS INT IBBA KS INT CPU TIMES * 1574.39 247.54 137.91 0.39 700.08 7.74 25.70 5.21 0.87 236.17 162.59 REAL TIME * 1737.41 SEC DISK USED * 23.36 GB SF USED * 328.47 MB GA USED * 3.44 MB (max) 3.44 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(2) = -875.02458666 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RKS/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RKS/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Number of core orbitals: 14 ( 14 ) Number of closed-shell orbitals: 32 ( 32 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 71 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: 46 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 24 iter; Final gradient 0.81E-06 Iterative localization: IB/PM, 16 iter; Final gradient 0.55E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.588945 0.635487 1 CL1 - 2 F1 0.058359 0.020172 2 F1 - 3 C1 0.201662 0.185484 2 F1 - 1 CL1 0.058359 0.020172 3 C1 - 6 C2 0.968034 1.063601 3 C1 - 5 H2 0.931285 0.977753 3 C1 - 4 H1 0.922334 0.971094 3 C1 - 1 CL1 0.588945 0.635487 3 C1 - 2 F1 0.201662 0.185484 4 H1 - 3 C1 0.922334 0.971094 5 H2 - 3 C1 0.931285 0.977753 6 C2 - 3 C1 0.968034 1.063601 6 C2 - 13 C 0.957186 1.022628 6 C2 - 8 H4 0.927205 0.959218 6 C2 - 7 H3 0.918453 0.956513 7 H3 - 6 C2 0.918453 0.956513 8 H4 - 6 C2 0.927205 0.959218 9 C - 10 C 0.957527 1.021693 9 C - 18 C 0.957309 1.021457 9 C - 12 H 0.936362 0.964327 9 C - 11 H 0.936351 0.963887 10 C - 13 C 0.957951 1.023406 10 C - 9 C 0.957527 1.021693 10 C - 15 H 0.936127 0.962840 10 C - 14 H 0.936072 0.963392 11 H - 9 C 0.936351 0.963887 12 H - 9 C 0.936362 0.964327 13 C - 10 C 0.957951 1.023406 13 C - 6 C2 0.957186 1.022628 13 C - 16 H 0.934137 0.960548 13 C - 17 H 0.932540 0.961969 14 H - 10 C 0.936072 0.963392 15 H - 10 C 0.936127 0.962840 16 H - 13 C 0.934137 0.960548 17 H - 13 C 0.932540 0.961969 18 C - 9 C 0.957309 1.021457 18 C - 21 C 0.956420 1.019462 18 C - 19 H 0.936236 0.963706 18 C - 20 H 0.936232 0.963871 19 H - 18 C 0.936236 0.963706 20 H - 18 C 0.936232 0.963871 21 C - 24 C 0.969470 1.033663 21 C - 18 C 0.956420 1.019462 21 C - 22 H 0.938518 0.967236 21 C - 23 H 0.938498 0.967372 22 H - 21 C 0.938518 0.967236 23 H - 21 C 0.938498 0.967372 24 C - 21 C 0.969470 1.033663 24 C - 26 H 0.956106 0.984936 24 C - 25 H 0.952869 0.979792 24 C - 27 H 0.952847 0.979861 25 H - 24 C 0.952869 0.979792 26 H - 24 C 0.956106 0.984936 27 H - 24 C 0.952847 0.979861 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.708668 2 F1 0.305529 3 C1 3.663703 4 H1 0.983437 5 H2 0.985261 6 C2 3.869777 7 H3 0.993324 8 H4 0.998946 9 C 3.875267 10 C 3.874935 11 H 0.999253 12 H 0.999002 13 C 3.873935 14 H 0.999185 15 H 0.999555 16 H 0.999054 17 H 0.996580 18 C 3.874915 19 H 0.999328 20 H 0.999228 21 C 3.876632 22 H 0.998959 23 H 0.998869 24 C 3.876012 25 H 0.998795 26 H 0.998578 27 H 0.998758 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.98122 11.56663 17.54785 -0.54785 2 F1 3.99796 5.83883 9.83679 -0.83679 3 C1 3.38952 2.51724 5.90676 0.09324 4 H1 0.87130 0.87130 0.12870 5 H2 0.87860 0.87860 0.12140 6 C2 3.31265 2.73483 6.04748 -0.04748 7 H3 0.91829 0.91829 0.08171 8 H4 0.96754 0.96754 0.03246 9 C 3.31720 2.74526 6.06246 -0.06246 10 C 3.31692 2.74312 6.06005 -0.06005 11 H 0.97267 0.97267 0.02733 12 H 0.96842 0.96842 0.03158 13 C 3.31744 2.75488 6.07232 -0.07232 14 H 0.97145 0.97145 0.02855 15 H 0.97891 0.97891 0.02109 16 H 0.96924 0.96924 0.03076 17 H 0.94152 0.94152 0.05848 18 C 3.31951 2.74678 6.06629 -0.06629 19 H 0.97408 0.97408 0.02592 20 H 0.97222 0.97222 0.02778 21 C 3.31703 2.74829 6.06531 -0.06531 22 H 0.96773 0.96773 0.03227 23 H 0.96636 0.96636 0.03364 24 C 3.32999 2.79403 6.12403 -0.12403 25 H 0.96528 0.96528 0.03472 26 H 0.96230 0.96230 0.03770 27 H 0.96475 0.96475 0.03525 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.98122 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.95689 1.61402 1.99573 2 F1 1s 2.00000 2 F1 2s 1.99797 2 F1 2p 1.98802 1.86314 1.98767 3 C1 1s 1.99998 3 C1 2s 1.38954 3 C1 2p 0.93086 0.60080 0.98557 4 H1 1s 0.87130 5 H2 1s 0.87860 6 C2 1s 1.99999 6 C2 2s 1.31266 6 C2 2p 0.87499 0.95909 0.90075 7 H3 1s 0.91829 8 H4 1s 0.96754 9 C 1s 1.99999 9 C 2s 1.31721 9 C 2p 0.90090 0.93689 0.90747 10 C 1s 1.99999 10 C 2s 1.31693 10 C 2p 0.91113 0.93200 0.89999 11 H 1s 0.97267 12 H 1s 0.96842 13 C 1s 1.99999 13 C 2s 1.31745 13 C 2p 0.89112 0.94851 0.91524 14 H 1s 0.97145 15 H 1s 0.97891 16 H 1s 0.96924 17 H 1s 0.94152 18 C 1s 1.99999 18 C 2s 1.31952 18 C 2p 0.90944 0.93444 0.90289 19 H 1s 0.97408 20 H 1s 0.97222 21 C 1s 1.99999 21 C 2s 1.31704 21 C 2p 0.89881 0.93800 0.91148 22 H 1s 0.96773 23 H 1s 0.96636 24 C 1s 1.99999 24 C 2s 1.33000 24 C 2p 0.92144 0.94245 0.93014 25 H 1s 0.96528 26 H 1s 0.96230 27 H 1s 0.96475 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -101.492797 CL1 1 2.000 2 1 -24.400143 F1 2 2.000 3 1 -10.157251 C 24 2.000 4 1 -10.156369 C 21 2.000 5 1 -10.145448 C 18 2.000 6 1 -10.140338 C1 3 2.000 7 1 -10.132951 C 9 2.000 8 1 -10.118824 C 10 2.000 9 1 -10.096122 C 13 2.000 10 1 -10.087797 C2 6 2.000 11 1 -9.363351 CL1 1 2.000 12 1 -7.071538 CL1 1 2.000 13 1 -7.066759 CL1 1 2.000 14 1 -7.066700 CL1 1 2.000 15 1 -0.807140 F1 2 2.000 16 1 -0.579073 CL1 1 2.000 17 1 -0.436276 C 24 0.999 C 21 0.972 (other: 0.029) 18 1 -0.429626 C 21 1.000 C 18 0.966 (other: 0.034) 19 1 -0.419879 C 18 1.016 C 9 0.950 (other: 0.034) 20 1 -0.415479 C 24 1.037 H 26 0.949 21 1 -0.413965 C 24 1.034 H 27 0.951 22 1 -0.413956 C 24 1.034 H 25 0.951 23 1 -0.406993 C 21 1.029 H 23 0.949 (other: 0.022) 24 1 -0.406720 C 21 1.027 H 22 0.950 (other: 0.023) 25 1 -0.406596 C 9 1.020 C 10 0.947 (other: 0.034) 26 1 -0.396435 C 18 1.022 H 20 0.954 (other: 0.024) 27 1 -0.396185 C 18 1.020 H 19 0.957 (other: 0.024) 28 1 -0.390052 C 10 1.033 C 13 0.932 (other: 0.035) 29 1 -0.384591 C 9 1.027 H 12 0.950 (other: 0.023) 30 1 -0.383886 C 9 1.021 H 11 0.955 (other: 0.024) 31 1 -0.382753 C1 3 1.171 H1 4 0.821 32 1 -0.376493 C1 3 1.001 C2 6 0.941 H1 4 0.024 (other: 0.035) 33 1 -0.369188 C 10 1.023 H 14 0.953 (other: 0.024) 34 1 -0.369019 C 13 1.007 C2 6 0.954 (other: 0.039) 35 1 -0.367968 C 10 1.013 H 15 0.963 (other: 0.025) 36 1 -0.367802 C1 3 1.133 H2 5 0.849 37 1 -0.351581 C 13 1.063 H 17 0.916 (other: 0.021) 38 1 -0.349578 C2 6 1.089 H3 7 0.879 C1 3 0.022 39 1 -0.347763 C 13 1.025 H 16 0.951 (other: 0.024) 40 1 -0.342362 C2 6 1.023 H4 8 0.944 (other: 0.033) 41 1 -0.203585 CL1 1 1.543 C1 3 0.425 (other: 0.032) 42 1 -0.134310 CL1 1 1.993 43 1 -0.132715 CL1 1 1.998 44 1 -0.114987 F1 2 1.852 C1 3 0.127 (other: 0.021) 45 1 -0.098827 F1 2 1.987 46 1 -0.093242 F1 2 1.993 Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 14.76 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 9 22.91 1000 520 4100 1001 9001 1800 700 1800(1) 2100 BASIS MCVARS EMBED MO BASIS CHANGE-E GRID GEOM GRID RKS PROGRAMS * TOTAL IBBA KS INT IBBA CCSD(T) HF KS INT IBBA KS CPU TIMES * 1575.26 0.87 247.54 137.91 0.39 700.08 7.74 25.70 5.21 0.87 236.17 REAL TIME * 1738.80 SEC DISK USED * 23.36 GB SF USED * 328.47 MB GA USED * 3.44 MB (max) 3.44 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=RKS/LOCAL(IBO) (state 1.1) Mulliken population on active atoms 1- 10 2.000004 1.999921 0.000000 0.000000 0.000000 2.001094 0.000021 0.000391 0.003427 2.010018 11- 20 2.000190 2.000038 2.000037 2.000003 2.003538 2.001016 0.000019 0.000032 0.000434 0.000000 21- 30 0.000001 0.000001 0.000004 0.000006 0.001056 0.000007 0.000009 0.009186 0.000218 0.000072 31- 40 1.988787 2.006542 0.003704 0.910054 0.001588 1.997470 0.042043 2.028128 0.031821 2.058115 41- 46 1.994564 1.991880 1.997416 2.001828 1.994639 1.990903 Total population of LMOs on active atoms = 43.0702 Atoms in active region: C1 H1 H2 F1 CL1 C2 H3 H4 MOs in active region: 34.1 31.1 46.1 42.1 41.1 45.1 43.1 36.1 2.1 14.1 1.1 13.1 12.1 11.1 16.1 6.1 44.1 15.1 32.1 10.1 38.1 40.1 Total number of electrons: 92.0000 Number of frozen electrons: 48.0000 Number of active electrons: 44.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: XC-M06 Factor: 1.0000 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 : 0.200000000 Number of functions on active atoms =154 Number of functions on enviorment atoms =264 Mulliken net orbital population of ALL AOs = 26.76230582 Mulliken net orbital population of active AOs = 25.44346720 Mulliken net opbital population on environment AOs = 1.31883861 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-155 141 142 143 144 145 146 147 148 149 150 151 152 153 154 233 Keeping basis centres : 1 [CL] 2 [F] 3 [C] 4 [H] 5 [H] 6 [C] 7 [H] 8 [H] 13 [C] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-155 141 142 143 144 145 146 147 148 149 150 151 152 153 154 233 Number of functions is being trimmed from 418 to 155 Trimmed basis set is: Basis set: RE-BASIS Basis size: 155 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 0.095164 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 418 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 13575.349682 0.000606 9 s 2035.233368 0.004698 9 s 463.225624 0.024332 9 s 131.200196 0.097400 9 s 42.853016 0.301956 9 s 15.584186 0.662336 9 s 6.206714 0.655953 9 s 2.576490 0.375856 9 s 0.576963 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 34.697232 0.011327 9 p 7.958262 0.076170 9 p 2.378083 0.301923 9 p 0.814332 0.727850 9 p 0.288875 1.000000 9 p 0.100568 1.000000 9 d 1.097000 0.577350 9 d 0.318000 0.577350 9 f 0.761000 0.258199 10 s 13575.349682 0.000606 10 s 2035.233368 0.004698 10 s 463.225624 0.024332 10 s 131.200196 0.097400 10 s 42.853016 0.301956 10 s 15.584186 0.662336 10 s 6.206714 0.655953 10 s 2.576490 0.375856 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 10 d 1.097000 0.577350 10 d 0.318000 0.577350 10 f 0.761000 0.258199 11 s 34.061341 0.025439 11 s 5.123575 0.190086 11 s 1.164663 0.852441 11 s 0.327230 1.000000 11 s 0.103072 1.000000 11 p 0.800000 1.000000 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 34.061341 0.025439 14 s 5.123575 0.190086 14 s 1.164663 0.852441 14 s 0.327230 1.000000 14 s 0.103072 1.000000 14 p 0.800000 1.000000 15 s 34.061341 0.025439 15 s 5.123575 0.190086 15 s 1.164663 0.852441 15 s 0.327230 1.000000 15 s 0.103072 1.000000 15 p 0.800000 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 16 p 0.800000 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 17 p 0.800000 1.000000 18 s 13575.349682 0.000606 18 s 2035.233368 0.004698 18 s 463.225624 0.024332 18 s 131.200196 0.097400 18 s 42.853016 0.301956 18 s 15.584186 0.662336 18 s 6.206714 0.655953 18 s 2.576490 0.375856 18 s 0.576963 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 34.697232 0.011327 18 p 7.958262 0.076170 18 p 2.378083 0.301923 18 p 0.814332 0.727850 18 p 0.288875 1.000000 18 p 0.100568 1.000000 18 d 1.097000 0.577350 18 d 0.318000 0.577350 18 f 0.761000 0.258199 19 s 34.061341 0.025439 19 s 5.123575 0.190086 19 s 1.164663 0.852441 19 s 0.327230 1.000000 19 s 0.103072 1.000000 19 p 0.800000 1.000000 20 s 34.061341 0.025439 20 s 5.123575 0.190086 20 s 1.164663 0.852441 20 s 0.327230 1.000000 20 s 0.103072 1.000000 20 p 0.800000 1.000000 21 s 13575.349682 0.000606 21 s 2035.233368 0.004698 21 s 463.225624 0.024332 21 s 131.200196 0.097400 21 s 42.853016 0.301956 21 s 15.584186 0.662336 21 s 6.206714 0.655953 21 s 2.576490 0.375856 21 s 0.576963 1.000000 21 s 0.229728 1.000000 21 s 0.095164 1.000000 21 p 34.697232 0.011327 21 p 7.958262 0.076170 21 p 2.378083 0.301923 21 p 0.814332 0.727850 21 p 0.288875 1.000000 21 p 0.100568 1.000000 21 d 1.097000 0.577350 21 d 0.318000 0.577350 21 f 0.761000 0.258199 22 s 34.061341 0.025439 22 s 5.123575 0.190086 22 s 1.164663 0.852441 22 s 0.327230 1.000000 22 s 0.103072 1.000000 22 p 0.800000 1.000000 23 s 34.061341 0.025439 23 s 5.123575 0.190086 23 s 1.164663 0.852441 23 s 0.327230 1.000000 23 s 0.103072 1.000000 23 p 0.800000 1.000000 24 s 13575.349682 0.000606 24 s 2035.233368 0.004698 24 s 463.225624 0.024332 24 s 131.200196 0.097400 24 s 42.853016 0.301956 24 s 15.584186 0.662336 24 s 6.206714 0.655953 24 s 2.576490 0.375856 24 s 0.576963 1.000000 24 s 0.229728 1.000000 24 s 0.095164 1.000000 24 p 34.697232 0.011327 24 p 7.958262 0.076170 24 p 2.378083 0.301923 24 p 0.814332 0.727850 24 p 0.288875 1.000000 24 p 0.100568 1.000000 24 d 1.097000 0.577350 24 d 0.318000 0.577350 24 f 0.761000 0.258199 25 s 34.061341 0.025439 25 s 5.123575 0.190086 25 s 1.164663 0.852441 25 s 0.327230 1.000000 25 s 0.103072 1.000000 25 p 0.800000 1.000000 26 s 34.061341 0.025439 26 s 5.123575 0.190086 26 s 1.164663 0.852441 26 s 0.327230 1.000000 26 s 0.103072 1.000000 26 p 0.800000 1.000000 27 s 34.061341 0.025439 27 s 5.123575 0.190086 27 s 1.164663 0.852441 27 s 0.327230 1.000000 27 s 0.103072 1.000000 27 p 0.800000 1.000000 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 -1.209942505 0.325393831 -0.387365510 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6-8 2.067190203 6-9 2.882355609 ( 1.093909946) ( 1.525276902) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3-6-8 109.97090186 3-6-9 112.79366595 4-3-5 115.80276585 4-3-6 119.65454648 5-3-6 118.37881838 7-6-8 109.11885369 7-6-9 109.12904627 8-6-9 110.42089120 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 255 NUMBER OF SYMMETRY AOS: 234 NUMBER OF CONTRACTIONS: 155 ( 155A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.461E-03 0.719E-03 0.206E-02 0.506E-02 0.581E-02 0.634E-02 0.743E-02 0.920E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 255.590 MB (compressed) written to integral file ( 38.6%) Node minimum: 57.672 MB, node maximum: 70.517 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 18271012. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 82723129. AND WROTE 14644923. INTEGRALS IN 43 RECORDS. CPU TIME: 2.20 SEC, REAL TIME: 2.70 SEC SORT2 READ 58665742. AND WROTE 73090095. INTEGRALS IN 1004 RECORDS. CPU TIME: 0.79 SEC, REAL TIME: 1.17 SEC Node minimum: 18267990. Node maximum: 18277058. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Use fine grid record 1800.2 for energy threshold 1.0D-06 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 42790 points in CPU time 0.6 Computed new grid on record 1800.1 in CPU time 0.0 Created sensible starting orbitals ekern(old,new): -86.901563167720951 139.01966210987209 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 CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 -1.209942505 0.325393831 -0.387365510 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6-8 2.067190203 6-9 2.882355609 ( 1.093909946) ( 1.525276902) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3-6-8 109.97090186 3-6-9 112.79366595 4-3-5 115.80276585 4-3-6 119.65454648 5-3-6 118.37881838 7-6-8 109.11885369 7-6-9 109.12904627 8-6-9 110.42089120 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 255 NUMBER OF SYMMETRY AOS: 234 NUMBER OF CONTRACTIONS: 155 ( 155A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.461E-03 0.719E-03 0.206E-02 0.506E-02 0.581E-02 0.634E-02 0.743E-02 0.920E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 255.590 MB (compressed) written to integral file ( 38.6%) Node minimum: 58.458 MB, node maximum: 69.206 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 18271012. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 82723129. AND WROTE 14644923. INTEGRALS IN 43 RECORDS. CPU TIME: 2.21 SEC, REAL TIME: 2.71 SEC SORT2 READ 58665742. AND WROTE 73090095. INTEGRALS IN 936 RECORDS. CPU TIME: 0.78 SEC, REAL TIME: 1.16 SEC Node minimum: 18267990. Node maximum: 18277058. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.34 500 610 700 702 900 950 970 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 28.95 1000 520 4100 1001 700 2100 701 702 5100 9000 BASIS MCVARS EMBED MO BASIS GEOM RKS GEOM GEOM EMBED MO POTENTIA 9001 5000 CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA KS INT IBBA CCSD(T) HF KS INT IBBA CPU TIMES * 1632.14 5.46 0.87 247.54 137.91 0.39 700.08 7.74 25.70 5.21 0.87 REAL TIME * 1802.25 SEC DISK USED * 23.36 GB SF USED * 328.47 MB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 42790 points in CPU time 0.6 Computed new grid on record 1800.1 in CPU time 0.6 127449 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 22+ 22- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 22 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 -827.39936197 874.491307 -27.36325 0.96910 -21.66444 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 42790 points in CPU time 0.8 Computed new grid on record 1800.1 in CPU time 0.0 2 0.000D+00 0.119D+00 -818.98972225 1067.291051 45.12503 29.52958 16.03299 1 diag 3 0.217D+01 0.117D+00 -846.92862504 863.134855 21.10242 -46.02748 4.09812 2 diag 4 0.787D+00 0.673D-01 -812.59034068 1019.418098 35.18817 82.46574 1.43232 3 diag 5 0.752D+00 0.103D+00 -863.89985990 910.018100 17.33182 19.88049 3.43514 4 diag 6 0.210D+00 0.438D-01 -871.85673499 893.929286 14.86966 -0.92258 1.84577 5 diag 7 0.216D+00 0.114D-01 -871.67099086 849.604665 12.62631 -2.96530 4.16759 6 diag 8 0.707D+00 0.124D-01 -872.13057264 887.659155 13.43262 -0.24258 0.86963 7 orth 9 0.720D+00 0.510D-02 -872.20210652 881.882253 13.83288 -0.32413 1.04365 8 diag 10 0.226D-01 0.190D-02 -872.21760728 878.754069 13.52861 -0.29643 1.03573 9 diag 11 0.277D-01 0.439D-03 -872.21965210 877.907515 13.55029 -0.35889 1.18275 9 diag 12 0.237D-01 0.418D-03 -872.22182396 877.331670 13.49326 -0.50349 1.38897 9 diag 13 0.308D-01 0.477D-03 -872.22306316 877.078389 13.47188 -0.57582 1.50330 9 diag 14 0.161D-01 0.431D-03 -872.22398211 877.459257 13.47569 -0.61832 1.52906 9 diag 15 0.428D-02 0.152D-03 -872.22487634 877.234240 13.45405 -0.67839 1.63948 9 diag 16 0.136D-01 0.111D-03 -872.22492064 877.358222 13.45954 -0.67982 1.63416 9 diag 17 0.642D-03 0.300D-04 -872.22489865 877.400270 13.46009 -0.67905 1.62866 9 fixocc 18 0.515D-03 0.388D-05 -872.22492473 877.394240 13.45968 -0.68291 1.63385 9 orth 19 0.734D-03 0.202D-05 -872.22491650 877.393198 13.45979 -0.68192 1.63169 9 diag 20 0.132D-03 0.852D-06 -872.22491576 877.393461 13.45987 -0.68201 1.63167 9 diag 21 0.590D-04 0.474D-06 -872.22491701 877.393371 13.45988 -0.68215 1.63169 9 diag 22 0.260D-04 0.181D-06 -872.22491786 877.393512 13.45987 -0.68222 1.63179 9 diag 23 0.173D-04 0.581D-07 -872.22491810 877.393386 13.45988 -0.68223 1.63181 9 diag 24 0.340D-05 0.389D-07 -872.22491793 877.393634 13.45989 -0.68222 1.63178 0 orth Final occupancy: 22 !RKS STATE 1.1 Energy -872.224917934096 Nuclear energy -86.90156317 One-electron energy -1186.26245495 Two-electron energy 438.69681676 Projector correction 0.3677E+00 SCF exchange energy -49.81617596 Factor= 0.2700 Density functional -38.12541083 XC-M06=-38.12541083 Virial quotient -1.36446501 !RKS STATE 1.1 Dipole moment 13.45988656 -0.68221858 1.63178083 Dipole moment /Debye 34.20937849 -1.73391309 4.14730153 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.347122 -24.341244 -10.262704 -9.969957 -9.218949 -6.924000 -6.923980 -6.922869 -0.779740 -0.652900 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.487245 -0.373988 -0.330392 -0.189548 -0.093186 -0.075508 -0.042988 -0.036790 -0.022159 -0.007618 21.1 22.1 23.1 24.1 -0.003551 0.239785 0.289646 0.327561 HOMO 22.1 0.239785 = 6.5249eV LUMO 23.1 0.289646 = 7.8817eV LUMO-HOMO 0.049861 = 1.3568eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.34 500 610 700 702 900 950 970 1001 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 14 29.54 1000 520 4100 1001 700 2100 701 702 5100 9000 BASIS MCVARS EMBED MO BASIS GEOM RKS GEOM GEOM EMBED MO POTENTIA 9001 5000 1800 2101 CHANGE-E PROJECT GRID RKS PROGRAMS * TOTAL KS INT IBBA KS INT IBBA CCSD(T) HF KS INT CPU TIMES * 1657.93 25.79 5.46 0.87 247.54 137.91 0.39 700.08 7.74 25.70 5.21 REAL TIME * 1829.78 SEC DISK USED * 23.36 GB SF USED * 328.47 MB GA USED * 3.44 MB (max) 1.37 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(2) = -872.22491793 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 22+ 22- 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 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -870.46531555 804.662017 13.45989 -0.68222 1.63178 0 start 2 0.000D+00 0.620D-02 -870.48595308 805.023758 13.62253 -0.58514 1.63654 1 diag 3 0.363D-01 0.693D-03 -870.48782741 805.443721 13.66114 -0.48306 1.58323 2 diag 4 0.179D-01 0.302D-03 -870.48985430 805.661046 13.70333 -0.44256 1.53188 3 diag 5 0.143D-01 0.218D-03 -870.49140340 805.941257 13.72388 -0.39933 1.46280 4 diag 6 0.148D-01 0.134D-03 -870.49254307 806.154758 13.74166 -0.37791 1.39848 5 diag 7 0.138D-01 0.930D-04 -870.49313128 806.314052 13.75333 -0.36522 1.34766 6 diag 8 0.104D-01 0.710D-04 -870.49350178 806.401748 13.76134 -0.35892 1.30613 7 orth 9 0.942D-02 0.532D-04 -870.49371039 806.491489 13.77069 -0.36056 1.27014 8 diag 10 0.953D-02 0.319D-04 -870.49408886 806.431747 13.78014 -0.38056 1.25799 9 diag 11 0.978D-02 0.571D-04 -870.49406995 806.452177 13.78011 -0.38031 1.25553 9 diag 12 0.307D-03 0.410D-04 -870.49416528 806.464388 13.78192 -0.38817 1.25437 9 diag 13 0.261D-02 0.274D-04 -870.49421472 806.494166 13.78261 -0.39108 1.25174 9 diag 14 0.126D-02 0.337D-05 -870.49423989 806.495625 13.78283 -0.39256 1.25211 9 diag 15 0.464D-03 0.117D-05 -870.49424340 806.497657 13.78290 -0.39257 1.25192 9 diag 16 0.529D-04 0.757D-06 -870.49424551 806.496839 13.78291 -0.39263 1.25204 9 diag 17 0.128D-04 0.132D-06 -870.49424618 806.496922 13.78291 -0.39262 1.25202 9 fixocc 18 0.510D-05 0.106D-06 -870.49424649 806.496751 13.78292 -0.39263 1.25204 9 orth 19 0.300D-05 0.617D-07 -870.49424662 806.496819 13.78292 -0.39264 1.25203 9 diag 20 0.316D-05 0.228D-07 -870.49424659 806.496797 13.78293 -0.39264 1.25203 9 diag 21 0.785D-06 0.138D-07 -870.49424656 806.496809 13.78293 -0.39264 1.25202 0 orth Final occupancy: 22 !RHF STATE 1.1 Energy -870.494246559110 Nuclear energy -86.90156317 One-electron energy -1187.22873855 Two-electron energy 403.24840441 Projector correction 0.3877E+00 Virial quotient -1.36206972 !RHF STATE 1.1 Dipole moment 13.78292557 -0.39263736 1.25202450 Dipole moment /Debye 35.03040796 -0.99791926 3.18212043 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -104.434572 -25.837540 -11.232176 -10.851877 -10.164282 -7.630752 -7.629144 -7.628954 -1.108747 -0.845768 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.699854 -0.533176 -0.463365 -0.298423 -0.231743 -0.219707 -0.205227 -0.190469 -0.137040 -0.106361 21.1 22.1 23.1 24.1 -0.103657 0.186866 0.412613 0.474829 HOMO 22.1 0.186866 = 5.0849eV LUMO 23.1 0.412613 = 11.2278eV LUMO-HOMO 0.225747 = 6.1429eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.34 500 610 700 702 900 950 970 1001 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 15 30.62 1000 520 4100 1001 700 2100 701 702 5100 9000 BASIS MCVARS EMBED MO BASIS GEOM RKS GEOM GEOM EMBED MO POTENTIA 9001 5000 1800 2101 2102 CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL HF KS INT IBBA KS INT IBBA CCSD(T) HF KS CPU TIMES * 1665.29 7.36 25.79 5.46 0.87 247.54 137.91 0.39 700.08 7.74 25.70 REAL TIME * 1838.63 SEC DISK USED * 23.36 GB SF USED * 328.47 MB GA USED * 3.44 MB (max) 1.37 MB (current) ********************************************************************************************************************************** 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: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Number of external orbitals: 133 ( 133 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 14 Number of N-2 electron functions: 105 Number of singly external CSFs: 1862 Number of doubly external CSFs: 1734453 Total number of CSFs: 1736316 Length of J-op integral file: 0.00 MB Length of K-op integral file: 1.65 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 43.57 Mwords without degradation in triples Integral transformation finished. Total CPU: 15.38 sec, npass= 1 Memory used: 32.79 MW Reference energy: -870.88189732 MP2 singlet pair energy: -0.46744517 MP2 triplet pair energy: -0.27454830 MP2 correlation energy: -0.74199347 MP2 total energy: -871.62389079 SCS-MP2 correlation energy: -0.73176426 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -871.61366157 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.22121186 -0.77759959 -871.65949691 -0.03560612 -0.01957584 0.27D-02 0.30D-02 1 1 32.46 17.21 2 1.23558083 -0.77962643 -871.66152374 -0.00202683 -0.01491591 0.23D-03 0.37D-03 2 2 49.80 17.71 3 1.24165036 -0.78008401 -871.66198132 -0.00045758 -0.00240593 0.25D-03 0.35D-04 3 3 67.53 18.01 4 1.24554078 -0.78025681 -871.66215412 -0.00017280 -0.00068861 0.14D-03 0.16D-04 4 4 85.17 18.17 5 1.25061893 -0.78048048 -871.66237780 -0.00022367 -0.00038369 0.83D-04 0.86D-05 5 5 102.84 18.18 6 1.25994720 -0.78067094 -871.66256825 -0.00019046 -0.00037877 0.26D-04 0.35D-05 6 6 120.32 18.15 7 1.26676138 -0.78068768 -871.66258500 -0.00001674 -0.00021105 0.11D-04 0.15D-05 6 2 137.86 18.15 8 1.26945255 -0.78069478 -871.66259210 -0.00000710 -0.00006660 0.85D-05 0.84D-06 6 1 155.48 18.25 9 1.27071964 -0.78070956 -871.66260688 -0.00001478 -0.00001285 0.86D-05 0.62D-06 6 3 173.15 18.29 10 1.27116411 -0.78071773 -871.66261505 -0.00000817 -0.00000530 0.88D-05 0.62D-06 6 4 190.85 18.33 11 1.27078841 -0.78070677 -871.66260408 0.00001096 -0.00000016 0.85D-05 0.60D-06 6 2 208.51 18.31 12 1.26930860 -0.78065518 -871.66255250 0.00005159 0.00001680 0.67D-05 0.54D-06 6 5 226.06 18.30 13 1.26845044 -0.78058922 -871.66248653 0.00006596 0.00004259 0.45D-05 0.52D-06 6 6 243.72 18.31 14 1.26910148 -0.78056446 -871.66246178 0.00002476 0.00003780 0.29D-05 0.67D-06 6 1 261.42 18.32 15 1.27204366 -0.78053552 -871.66243284 0.00002894 0.00003053 0.14D-05 0.21D-06 6 4 279.05 18.31 16 1.27540860 -0.78052875 -871.66242607 0.00000677 0.00000813 0.52D-06 0.94D-07 6 3 296.64 18.30 17 1.27677905 -0.78052488 -871.66242220 0.00000387 0.00000233 0.32D-06 0.43D-07 6 4 314.10 18.30 18 1.27797800 -0.78052459 -871.66242191 0.00000029 -0.00001108 0.11D-06 0.13D-07 6 6 331.61 18.29 19 1.27815303 -0.78052284 -871.66242015 0.00000176 0.00000145 0.94D-07 0.15D-07 6 4 349.25 18.31 20 1.27859909 -0.78052065 -871.66241797 0.00000218 -0.00000615 0.42D-07 0.66D-08 6 1 366.98 18.34 21 1.27891154 -0.78051914 -871.66241646 0.00000151 -0.00000330 0.17D-07 0.20D-08 6 2 384.71 18.34 22 1.27903730 -0.78051891 -871.66241623 0.00000023 -0.00000061 0.10D-07 0.13D-08 6 5 402.45 18.36 23 1.27922270 -0.78051876 -871.66241608 0.00000016 0.00000016 0.58D-08 0.75D-09 6 3 420.14 18.38 Norm of t1 vector: 0.19829891 S-energy: 0.00000086 T1 diagnostic: 0.02649881 D1 diagnostic: 0.13451686 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) 14 1 1 -0.06772574 14 1 3 0.10697256 Total CPU time for triples: 272.56 sec RESULTS ======= Reference energy -870.881897316929 CCSD singlet pair energy -0.524950259539 CCSD triplet pair energy -0.255569356685 CCSD correlation energy -0.780518758463 Triples (T) contribution -0.023573874908 Total correlation energy -0.804092633370 CCSD total energy -871.662416075392 CCSD[T] energy -871.687337400968 CCSD-T energy -871.685487480811 !CCSD(T) total energy -871.685989950299 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 15.65 1.22 16.87 17.06 CCSD iterations 404.52 8.46 412.98 422.71 Triples 272.56 2.21 274.77 274.78 Program statistics: Available memory in ccsd: 499999116 Min. memory needed in ccsd: 4534941 Max. memory used in ccsd: 6057798 Max. memory used in cckext: 5311194 (23 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 171.80 500 610 700 702 900 950 970 1001 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 15 30.62 1000 520 4100 1001 700 2100 701 702 5100 9000 BASIS MCVARS EMBED MO BASIS GEOM RKS GEOM GEOM EMBED MO POTENTIA 9001 5000 1800 2101 2102 CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) HF CPU TIMES * 2358.18 692.89 7.36 25.79 5.46 0.87 247.54 137.91 0.39 700.08 7.74 REAL TIME * 2553.93 SEC DISK USED * 23.37 GB SF USED * 328.47 MB GA USED * 3.44 MB (max) 1.37 MB (current) ********************************************************************************************************************************** SETTING FINAL(2) = -871.68598995 AU SETTING CORRECT(2) = -2.79966872 AU SETTING FINAL_CORRECT(2) = -874.48565867 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2102.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2102.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 33 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: 22 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 181 iter; Final gradient 0.96E-06 Iterative localization: IB/PM, 10 iter; Final gradient 0.19E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 3 C1 - 4 H1 0.950138 0.978225 3 C1 - 5 H2 0.867522 0.955943 3 C1 - 6 C2 0.427494 1.893014 3 C1 - 9 C 0.097975 1.608208 3 C1 - 8 H4 0.030254 0.085496 4 H1 - 3 C1 0.950138 0.978225 5 H2 - 3 C1 0.867522 0.955943 5 H2 - 9 C 0.038051 0.351690 6 C2 - 8 H4 0.740433 0.946130 6 C2 - 7 H3 0.720032 0.974228 6 C2 - 9 C 0.429857 3.769828 6 C2 - 3 C1 0.427494 1.893014 7 H3 - 6 C2 0.720032 0.974228 7 H3 - 9 C 0.058402 0.898826 7 H3 - 8 H4 0.036226 0.087583 8 H4 - 6 C2 0.740433 0.946130 8 H4 - 9 C 0.055237 0.971060 8 H4 - 7 H3 0.036226 0.087583 8 H4 - 3 C1 0.030254 0.085496 9 C - 6 C2 0.429857 3.769828 9 C - 3 C1 0.097975 1.608208 9 C - 7 H3 0.058402 0.898826 9 C - 8 H4 0.055237 0.971060 9 C - 5 H2 0.038051 0.351690 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.050121 2 F1 0.034306 3 C1 2.409127 4 H1 0.997059 5 H2 0.965206 6 C2 2.370937 7 H3 0.857356 8 H4 0.887539 9 C 0.686955 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.99904 11.97573 17.97477 -0.97477 2 F1 3.99970 5.98307 9.98276 -0.98276 3 C1 3.26643 3.29700 6.56342 -0.56342 4 H1 0.94577 0.94577 0.05423 5 H2 0.81347 0.81347 0.18653 6 C2 2.74623 3.26109 6.00732 -0.00732 7 H3 0.62232 0.62232 0.37768 8 H4 0.66465 0.66465 0.33535 9 C 0.36778 0.05774 0.42552 -0.42552 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.99904 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.99279 1.98727 1.99568 2 F1 1s 2.00000 2 F1 2s 1.99970 2 F1 2p 1.99642 1.99500 1.99165 3 C1 1s 1.99997 3 C1 2s 1.26646 3 C1 2p 0.52889 1.86257 0.90554 4 H1 1s 0.94577 5 H2 1s 0.81347 6 C2 1s 1.97138 6 C2 2s 0.77485 6 C2 2p 1.01731 1.14893 1.09485 7 H3 1s 0.62232 8 H4 1s 0.66465 9 C 1s 0.33550 9 C 2s 0.03228 9 C 2p 0.02457 0.01318 0.01998 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -104.434527 CL1 1 2.000 2 1 -25.834242 F1 2 2.000 3 1 -11.101222 C2 6 1.983 4 1 -10.850452 C1 3 2.000 5 1 -10.164008 CL1 1 2.000 6 1 -7.630432 CL1 1 2.000 7 1 -7.629135 CL1 1 2.000 8 1 -7.628909 CL1 1 2.000 9 1 -1.082379 F1 2 2.000 10 1 -0.682668 C2 6 1.090 H3 7 0.508 C 9 0.233 C1 3 0.125 H2 5 0.032 11 1 -0.655843 CL1 1 2.000 12 1 -0.616012 C2 6 1.107 H4 8 0.591 C 9 0.151 C1 3 0.080 H3 7 0.052 13 1 -0.448472 C1 3 1.262 H2 5 0.717 (other: 0.021) 14 1 -0.364606 C1 3 1.013 H1 4 0.929 H2 5 0.041 15 1 -0.322641 C2 6 1.797 C1 3 0.086 H3 7 0.053 H4 8 0.045 16 1 -0.237845 F1 2 1.988 17 1 -0.213764 F1 2 2.000 18 1 -0.204251 F1 2 1.995 19 1 -0.110554 CL1 1 1.999 20 1 -0.105045 CL1 1 1.992 21 1 -0.088761 CL1 1 1.983 22 1 0.039805 C1 3 1.985 Localized orbitals saved to record 2102.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 171.80 500 610 700 702 900 950 970 1001 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 15 30.82 1000 520 4100 1001 700 2100 701 702 5100 9000 BASIS MCVARS EMBED MO BASIS GEOM RKS GEOM GEOM EMBED MO POTENTIA 9001 5000 1800 2101 2102 CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) CPU TIMES * 2358.56 0.38 692.89 7.36 25.79 5.46 0.87 247.54 137.91 0.39 700.08 REAL TIME * 2554.72 SEC DISK USED * 23.37 GB SF USED * 328.47 MB GA USED * 3.44 MB (max) 1.37 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 3.00000000 SETTING BASIS = TZVP ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 6.00 3.600185270 -0.038110107 -0.737715064 10 C 6.00 1.315317413 0.238730991 1.009828067 11 H 1.00 3.389756707 -1.763619031 -1.866091320 12 H 1.00 3.609091549 1.530324782 -2.090766528 13 C 6.00 -1.209942505 0.325393831 -0.387365510 14 H 1.00 1.527616805 1.966879863 2.133837166 15 H 1.00 1.304041417 -1.331697559 2.364400761 16 H 1.00 -1.447900598 -1.413148534 -1.487526265 17 H 1.00 -1.224073877 1.912739209 -1.710908900 18 C 6.00 6.134791773 -0.113719939 0.647614812 19 H 1.00 6.129929508 -1.685526099 1.998901272 20 H 1.00 6.344381297 1.609228407 1.780344997 21 C 6.00 8.419854272 -0.378177661 -1.101508130 22 H 1.00 8.213685152 -2.098763849 -2.234330911 23 H 1.00 8.428176626 1.193120163 -2.448943328 24 C 6.00 10.942666994 -0.452099968 0.302354290 25 H 1.00 11.013471253 -2.040872089 1.621706268 26 H 1.00 12.534691334 -0.646103031 -0.999134107 27 H 1.00 11.235415806 1.274867825 1.398399222 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 24-25 2.066373572 24-26 2.065442019 24-27 2.066260902 ( 1.095362024) ( 1.528294406) ( 1.093477804) ( 1.092984847) ( 1.093418181) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 21-24-25 111.09865163 21-24-26 111.67960960 21-24-27 111.11349404 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 25-24-26 107.67980900 25-24-27 107.40220497 26-24-27 107.67081522 NUCLEAR CHARGE: 91 NUMBER OF PRIMITIVE AOS: 664 NUMBER OF SYMMETRY AOS: 613 NUMBER OF CONTRACTIONS: 418 ( 418A ) NUMBER OF CORE ORBITALS: 14 ( 14A ) NUMBER OF VALENCE ORBITALS: 57 ( 57A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 588.22817189 Eigenvalues of metric 1 0.576E-04 0.119E-03 0.280E-03 0.426E-03 0.440E-03 0.453E-03 0.509E-03 0.567E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5420.089 MB (compressed) written to integral file ( 23.0%) Node minimum: 1339.556 MB, node maximum: 1394.868 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 958563112. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 30 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2941859825. AND WROTE 358032429. INTEGRALS IN 1039 RECORDS. CPU TIME: 67.46 SEC, REAL TIME: 82.74 SEC SORT2 READ 1433313689. AND WROTE 3834383806. INTEGRALS IN 20504 RECORDS. CPU TIME: 17.27 SEC, REAL TIME: 59.87 SEC Node minimum: 958563112. Node maximum: 958628791. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.76 500 610 702 700 900 950 970 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 30.09 1000 520 4100 1001 9001 1800 700 BASIS MCVARS EMBED MO BASIS CHANGE-E GRID GEOM PROGRAMS * TOTAL INT IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CPU TIMES * 2495.65 137.07 0.38 692.89 7.36 25.79 5.46 0.87 247.54 137.91 0.39 REAL TIME * 2753.52 SEC DISK USED * 23.44 GB SF USED * 328.47 MB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Warning: extending grid record 1800.2 from 837 to 2211 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 107356 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 1.6 337274 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 46+ 46- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.82E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 46 Molecular orbital dump at record 2100.2 Initial occupancy: 46 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -874.60320520 1997.993778 5.95386 -2.76896 0.63223 0 start 2 0.000D+00 0.488D-02 -865.65746074 1885.743823 -53.36079 25.39018 1.05052 1 diag 3 0.131D+01 0.156D-01 -874.66894964 1955.316189 6.43852 -3.81492 0.34900 2 diag 4 0.131D+01 0.477D-02 -874.99353281 1967.211621 6.12637 -2.47564 0.40313 3 diag 5 0.341D-02 0.118D-02 -875.02295996 1966.626481 5.62075 -1.45998 0.43696 4 diag 6 0.310D-02 0.296D-03 -875.02378629 1966.119229 5.46966 -1.31317 0.40884 5 diag 7 0.666D-03 0.212D-03 -875.02453894 1966.218558 5.44384 -1.37126 0.41161 6 diag 8 0.200D-03 0.502D-04 -875.02458211 1966.254570 5.45044 -1.33270 0.41720 7 diag 9 0.536D-04 0.178D-04 -875.02458638 1966.222167 5.44481 -1.33589 0.41638 8 diag 10 0.194D-04 0.490D-05 -875.02458671 1966.223570 5.44375 -1.33435 0.41575 9 orth 11 0.416D-05 0.158D-05 -875.02458666 1966.218645 5.44373 -1.33284 0.41589 0 orth Final occupancy: 46 !RKS STATE 1.1 Energy -875.024586658476 Nuclear energy 588.22817189 One-electron energy -2380.91095776 Two-electron energy 983.10932259 SCF exchange energy -85.31723647 Factor= 0.2700 Density functional -65.45112337 XC-M06=-65.45112337 Virial quotient -1.00322256 !RKS STATE 1.1 Dipole moment 5.44372584 -1.33283809 0.41588625 Dipole moment /Debye 13.83566472 -3.38751464 1.05700818 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.492857 -24.403150 -10.158870 -10.157930 -10.147023 -10.141851 -10.134517 -10.120385 -10.097726 -10.089329 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -9.363546 -7.071549 -7.066772 -7.066703 -0.829586 -0.733727 -0.693631 -0.660246 -0.626864 -0.592907 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.543834 -0.508251 -0.482687 -0.447415 -0.407762 -0.368921 -0.366853 -0.339580 -0.331324 -0.320301 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.299211 -0.294639 -0.276447 -0.271036 -0.265127 -0.246891 -0.244423 -0.218743 -0.215366 -0.207749 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 -0.169853 -0.126834 -0.125890 -0.088087 -0.086927 -0.082095 0.104963 0.135451 HOMO 46.1 -0.082095 = -2.2339eV LUMO 47.1 0.104963 = 2.8562eV LUMO-HOMO 0.187058 = 5.0901eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 14.76 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 9 34.29 1000 520 4100 1001 9001 1800 700 1800(1) 2100 BASIS MCVARS EMBED MO BASIS CHANGE-E GRID GEOM GRID RKS PROGRAMS * TOTAL KS INT IBBA CCSD(T) HF KS INT IBBA KS INT CPU TIMES * 2730.53 234.89 137.07 0.38 692.89 7.36 25.79 5.46 0.87 247.54 137.91 REAL TIME * 2998.53 SEC DISK USED * 23.44 GB SF USED * 328.47 MB GA USED * 3.44 MB (max) 3.44 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(3) = -875.02458666 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RKS/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RKS/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Number of core orbitals: 14 ( 14 ) Number of closed-shell orbitals: 32 ( 32 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 71 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: 46 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 24 iter; Final gradient 0.81E-06 Iterative localization: IB/PM, 16 iter; Final gradient 0.55E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.588945 0.635487 1 CL1 - 2 F1 0.058359 0.020172 2 F1 - 3 C1 0.201662 0.185484 2 F1 - 1 CL1 0.058359 0.020172 3 C1 - 6 C2 0.968034 1.063601 3 C1 - 5 H2 0.931285 0.977753 3 C1 - 4 H1 0.922334 0.971094 3 C1 - 1 CL1 0.588945 0.635487 3 C1 - 2 F1 0.201662 0.185484 4 H1 - 3 C1 0.922334 0.971094 5 H2 - 3 C1 0.931285 0.977753 6 C2 - 3 C1 0.968034 1.063601 6 C2 - 13 C 0.957186 1.022628 6 C2 - 8 H4 0.927205 0.959218 6 C2 - 7 H3 0.918453 0.956513 7 H3 - 6 C2 0.918453 0.956513 8 H4 - 6 C2 0.927205 0.959218 9 C - 10 C 0.957527 1.021693 9 C - 18 C 0.957309 1.021457 9 C - 12 H 0.936362 0.964327 9 C - 11 H 0.936351 0.963887 10 C - 13 C 0.957951 1.023406 10 C - 9 C 0.957527 1.021693 10 C - 15 H 0.936127 0.962840 10 C - 14 H 0.936072 0.963392 11 H - 9 C 0.936351 0.963887 12 H - 9 C 0.936362 0.964327 13 C - 10 C 0.957951 1.023406 13 C - 6 C2 0.957186 1.022628 13 C - 16 H 0.934137 0.960548 13 C - 17 H 0.932540 0.961969 14 H - 10 C 0.936072 0.963392 15 H - 10 C 0.936127 0.962840 16 H - 13 C 0.934137 0.960548 17 H - 13 C 0.932540 0.961969 18 C - 9 C 0.957309 1.021457 18 C - 21 C 0.956420 1.019462 18 C - 19 H 0.936236 0.963706 18 C - 20 H 0.936232 0.963871 19 H - 18 C 0.936236 0.963706 20 H - 18 C 0.936232 0.963871 21 C - 24 C 0.969470 1.033663 21 C - 18 C 0.956420 1.019462 21 C - 22 H 0.938518 0.967236 21 C - 23 H 0.938498 0.967372 22 H - 21 C 0.938518 0.967236 23 H - 21 C 0.938498 0.967372 24 C - 21 C 0.969470 1.033663 24 C - 26 H 0.956106 0.984936 24 C - 25 H 0.952869 0.979792 24 C - 27 H 0.952847 0.979861 25 H - 24 C 0.952869 0.979792 26 H - 24 C 0.956106 0.984936 27 H - 24 C 0.952847 0.979861 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.708668 2 F1 0.305529 3 C1 3.663703 4 H1 0.983437 5 H2 0.985261 6 C2 3.869777 7 H3 0.993324 8 H4 0.998946 9 C 3.875267 10 C 3.874935 11 H 0.999253 12 H 0.999002 13 C 3.873935 14 H 0.999185 15 H 0.999555 16 H 0.999054 17 H 0.996580 18 C 3.874915 19 H 0.999328 20 H 0.999228 21 C 3.876632 22 H 0.998959 23 H 0.998869 24 C 3.876012 25 H 0.998795 26 H 0.998578 27 H 0.998758 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.98122 11.56663 17.54785 -0.54785 2 F1 3.99796 5.83883 9.83679 -0.83679 3 C1 3.38952 2.51724 5.90676 0.09324 4 H1 0.87130 0.87130 0.12870 5 H2 0.87860 0.87860 0.12140 6 C2 3.31265 2.73483 6.04748 -0.04748 7 H3 0.91829 0.91829 0.08171 8 H4 0.96754 0.96754 0.03246 9 C 3.31720 2.74526 6.06246 -0.06246 10 C 3.31692 2.74312 6.06005 -0.06005 11 H 0.97267 0.97267 0.02733 12 H 0.96842 0.96842 0.03158 13 C 3.31744 2.75488 6.07232 -0.07232 14 H 0.97145 0.97145 0.02855 15 H 0.97891 0.97891 0.02109 16 H 0.96924 0.96924 0.03076 17 H 0.94152 0.94152 0.05848 18 C 3.31951 2.74678 6.06629 -0.06629 19 H 0.97408 0.97408 0.02592 20 H 0.97222 0.97222 0.02778 21 C 3.31703 2.74829 6.06531 -0.06531 22 H 0.96773 0.96773 0.03227 23 H 0.96636 0.96636 0.03364 24 C 3.32999 2.79403 6.12403 -0.12403 25 H 0.96528 0.96528 0.03472 26 H 0.96230 0.96230 0.03770 27 H 0.96475 0.96475 0.03525 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.98122 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.95689 1.61402 1.99573 2 F1 1s 2.00000 2 F1 2s 1.99797 2 F1 2p 1.98802 1.86314 1.98767 3 C1 1s 1.99998 3 C1 2s 1.38954 3 C1 2p 0.93086 0.60080 0.98557 4 H1 1s 0.87130 5 H2 1s 0.87860 6 C2 1s 1.99999 6 C2 2s 1.31266 6 C2 2p 0.87499 0.95909 0.90075 7 H3 1s 0.91829 8 H4 1s 0.96754 9 C 1s 1.99999 9 C 2s 1.31721 9 C 2p 0.90090 0.93689 0.90747 10 C 1s 1.99999 10 C 2s 1.31693 10 C 2p 0.91113 0.93200 0.89999 11 H 1s 0.97267 12 H 1s 0.96842 13 C 1s 1.99999 13 C 2s 1.31745 13 C 2p 0.89112 0.94851 0.91524 14 H 1s 0.97145 15 H 1s 0.97891 16 H 1s 0.96924 17 H 1s 0.94152 18 C 1s 1.99999 18 C 2s 1.31952 18 C 2p 0.90944 0.93444 0.90289 19 H 1s 0.97408 20 H 1s 0.97222 21 C 1s 1.99999 21 C 2s 1.31704 21 C 2p 0.89881 0.93800 0.91148 22 H 1s 0.96773 23 H 1s 0.96636 24 C 1s 1.99999 24 C 2s 1.33000 24 C 2p 0.92144 0.94245 0.93014 25 H 1s 0.96528 26 H 1s 0.96230 27 H 1s 0.96475 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -101.492797 CL1 1 2.000 2 1 -24.400143 F1 2 2.000 3 1 -10.157251 C 24 2.000 4 1 -10.156369 C 21 2.000 5 1 -10.145448 C 18 2.000 6 1 -10.140338 C1 3 2.000 7 1 -10.132951 C 9 2.000 8 1 -10.118824 C 10 2.000 9 1 -10.096122 C 13 2.000 10 1 -10.087797 C2 6 2.000 11 1 -9.363351 CL1 1 2.000 12 1 -7.071538 CL1 1 2.000 13 1 -7.066759 CL1 1 2.000 14 1 -7.066700 CL1 1 2.000 15 1 -0.807140 F1 2 2.000 16 1 -0.579073 CL1 1 2.000 17 1 -0.436276 C 24 0.999 C 21 0.972 (other: 0.029) 18 1 -0.429626 C 21 1.000 C 18 0.966 (other: 0.034) 19 1 -0.419879 C 18 1.016 C 9 0.950 (other: 0.034) 20 1 -0.415479 C 24 1.037 H 26 0.949 21 1 -0.413965 C 24 1.034 H 27 0.951 22 1 -0.413956 C 24 1.034 H 25 0.951 23 1 -0.406993 C 21 1.029 H 23 0.949 (other: 0.022) 24 1 -0.406720 C 21 1.027 H 22 0.950 (other: 0.023) 25 1 -0.406596 C 9 1.020 C 10 0.947 (other: 0.034) 26 1 -0.396435 C 18 1.022 H 20 0.954 (other: 0.024) 27 1 -0.396185 C 18 1.020 H 19 0.957 (other: 0.024) 28 1 -0.390052 C 10 1.033 C 13 0.932 (other: 0.035) 29 1 -0.384591 C 9 1.027 H 12 0.950 (other: 0.023) 30 1 -0.383886 C 9 1.021 H 11 0.955 (other: 0.024) 31 1 -0.382753 C1 3 1.171 H1 4 0.821 32 1 -0.376493 C1 3 1.001 C2 6 0.941 H1 4 0.024 (other: 0.035) 33 1 -0.369188 C 10 1.023 H 14 0.953 (other: 0.024) 34 1 -0.369019 C 13 1.007 C2 6 0.954 (other: 0.039) 35 1 -0.367968 C 10 1.013 H 15 0.963 (other: 0.025) 36 1 -0.367802 C1 3 1.133 H2 5 0.849 37 1 -0.351581 C 13 1.063 H 17 0.916 (other: 0.021) 38 1 -0.349578 C2 6 1.089 H3 7 0.879 C1 3 0.022 39 1 -0.347763 C 13 1.025 H 16 0.951 (other: 0.024) 40 1 -0.342362 C2 6 1.023 H4 8 0.944 (other: 0.033) 41 1 -0.203585 CL1 1 1.543 C1 3 0.425 (other: 0.032) 42 1 -0.134310 CL1 1 1.993 43 1 -0.132715 CL1 1 1.998 44 1 -0.114987 F1 2 1.852 C1 3 0.127 (other: 0.021) 45 1 -0.098827 F1 2 1.987 46 1 -0.093242 F1 2 1.993 Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 14.76 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 9 35.69 1000 520 4100 1001 9001 1800 700 1800(1) 2100 BASIS MCVARS EMBED MO BASIS CHANGE-E GRID GEOM GRID RKS PROGRAMS * TOTAL IBBA KS INT IBBA CCSD(T) HF KS INT IBBA KS CPU TIMES * 2731.40 0.87 234.89 137.07 0.38 692.89 7.36 25.79 5.46 0.87 247.54 REAL TIME * 3000.38 SEC DISK USED * 23.44 GB SF USED * 328.47 MB GA USED * 3.44 MB (max) 3.44 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=RKS/LOCAL(IBO) (state 1.1) Mulliken population on active atoms 1- 10 2.000004 1.999921 0.000000 0.000000 0.000000 2.001094 0.000021 0.000391 0.003427 2.010018 11- 20 2.000190 2.000038 2.000037 2.000003 2.003538 2.001016 0.000019 0.000032 0.000434 0.000000 21- 30 0.000001 0.000001 0.000004 0.000006 0.001056 0.000007 0.000009 0.009186 0.000218 0.000072 31- 40 1.988787 2.006542 0.003704 0.910054 0.001588 1.997470 0.042043 2.028128 0.031821 2.058115 41- 46 1.994564 1.991880 1.997416 2.001828 1.994639 1.990903 Total population of LMOs on active atoms = 43.0702 Atoms in active region: C1 H1 H2 F1 CL1 C2 H3 H4 MOs in active region: 34.1 31.1 46.1 42.1 41.1 45.1 43.1 36.1 2.1 14.1 1.1 13.1 12.1 11.1 16.1 6.1 44.1 15.1 32.1 10.1 38.1 40.1 Total number of electrons: 92.0000 Number of frozen electrons: 48.0000 Number of active electrons: 44.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: XC-M06 Factor: 1.0000 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 : 0.100000000 Number of functions on active atoms =154 Number of functions on enviorment atoms =264 Mulliken net orbital population of ALL AOs = 26.76230582 Mulliken net orbital population of active AOs = 25.44346720 Mulliken net opbital population on environment AOs = 1.31883861 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-157 141 142 143 144 145 146 147 148 149 150 151 152 153 154 190 232 233 Keeping basis centres : 1 [CL] 2 [F] 3 [C] 4 [H] 5 [H] 6 [C] 7 [H] 8 [H] 10 [C] 13 [C] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-157 141 142 143 144 145 146 147 148 149 150 151 152 153 154 190 232 233 Number of functions is being trimmed from 418 to 157 Trimmed basis set is: Basis set: RE-BASIS Basis size: 157 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 0.095164 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 418 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 13575.349682 0.000606 9 s 2035.233368 0.004698 9 s 463.225624 0.024332 9 s 131.200196 0.097400 9 s 42.853016 0.301956 9 s 15.584186 0.662336 9 s 6.206714 0.655953 9 s 2.576490 0.375856 9 s 0.576963 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 34.697232 0.011327 9 p 7.958262 0.076170 9 p 2.378083 0.301923 9 p 0.814332 0.727850 9 p 0.288875 1.000000 9 p 0.100568 1.000000 9 d 1.097000 0.577350 9 d 0.318000 0.577350 9 f 0.761000 0.258199 10 s 13575.349682 0.000606 10 s 2035.233368 0.004698 10 s 463.225624 0.024332 10 s 131.200196 0.097400 10 s 42.853016 0.301956 10 s 15.584186 0.662336 10 s 6.206714 0.655953 10 s 2.576490 0.375856 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 10 d 1.097000 0.577350 10 d 0.318000 0.577350 10 f 0.761000 0.258199 11 s 34.061341 0.025439 11 s 5.123575 0.190086 11 s 1.164663 0.852441 11 s 0.327230 1.000000 11 s 0.103072 1.000000 11 p 0.800000 1.000000 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 34.061341 0.025439 14 s 5.123575 0.190086 14 s 1.164663 0.852441 14 s 0.327230 1.000000 14 s 0.103072 1.000000 14 p 0.800000 1.000000 15 s 34.061341 0.025439 15 s 5.123575 0.190086 15 s 1.164663 0.852441 15 s 0.327230 1.000000 15 s 0.103072 1.000000 15 p 0.800000 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 16 p 0.800000 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 17 p 0.800000 1.000000 18 s 13575.349682 0.000606 18 s 2035.233368 0.004698 18 s 463.225624 0.024332 18 s 131.200196 0.097400 18 s 42.853016 0.301956 18 s 15.584186 0.662336 18 s 6.206714 0.655953 18 s 2.576490 0.375856 18 s 0.576963 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 34.697232 0.011327 18 p 7.958262 0.076170 18 p 2.378083 0.301923 18 p 0.814332 0.727850 18 p 0.288875 1.000000 18 p 0.100568 1.000000 18 d 1.097000 0.577350 18 d 0.318000 0.577350 18 f 0.761000 0.258199 19 s 34.061341 0.025439 19 s 5.123575 0.190086 19 s 1.164663 0.852441 19 s 0.327230 1.000000 19 s 0.103072 1.000000 19 p 0.800000 1.000000 20 s 34.061341 0.025439 20 s 5.123575 0.190086 20 s 1.164663 0.852441 20 s 0.327230 1.000000 20 s 0.103072 1.000000 20 p 0.800000 1.000000 21 s 13575.349682 0.000606 21 s 2035.233368 0.004698 21 s 463.225624 0.024332 21 s 131.200196 0.097400 21 s 42.853016 0.301956 21 s 15.584186 0.662336 21 s 6.206714 0.655953 21 s 2.576490 0.375856 21 s 0.576963 1.000000 21 s 0.229728 1.000000 21 s 0.095164 1.000000 21 p 34.697232 0.011327 21 p 7.958262 0.076170 21 p 2.378083 0.301923 21 p 0.814332 0.727850 21 p 0.288875 1.000000 21 p 0.100568 1.000000 21 d 1.097000 0.577350 21 d 0.318000 0.577350 21 f 0.761000 0.258199 22 s 34.061341 0.025439 22 s 5.123575 0.190086 22 s 1.164663 0.852441 22 s 0.327230 1.000000 22 s 0.103072 1.000000 22 p 0.800000 1.000000 23 s 34.061341 0.025439 23 s 5.123575 0.190086 23 s 1.164663 0.852441 23 s 0.327230 1.000000 23 s 0.103072 1.000000 23 p 0.800000 1.000000 24 s 13575.349682 0.000606 24 s 2035.233368 0.004698 24 s 463.225624 0.024332 24 s 131.200196 0.097400 24 s 42.853016 0.301956 24 s 15.584186 0.662336 24 s 6.206714 0.655953 24 s 2.576490 0.375856 24 s 0.576963 1.000000 24 s 0.229728 1.000000 24 s 0.095164 1.000000 24 p 34.697232 0.011327 24 p 7.958262 0.076170 24 p 2.378083 0.301923 24 p 0.814332 0.727850 24 p 0.288875 1.000000 24 p 0.100568 1.000000 24 d 1.097000 0.577350 24 d 0.318000 0.577350 24 f 0.761000 0.258199 25 s 34.061341 0.025439 25 s 5.123575 0.190086 25 s 1.164663 0.852441 25 s 0.327230 1.000000 25 s 0.103072 1.000000 25 p 0.800000 1.000000 26 s 34.061341 0.025439 26 s 5.123575 0.190086 26 s 1.164663 0.852441 26 s 0.327230 1.000000 26 s 0.103072 1.000000 26 p 0.800000 1.000000 27 s 34.061341 0.025439 27 s 5.123575 0.190086 27 s 1.164663 0.852441 27 s 0.327230 1.000000 27 s 0.103072 1.000000 27 p 0.800000 1.000000 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 1.315317413 0.238730991 1.009828067 10 C 0.00 -1.209942505 0.325393831 -0.387365510 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-10 2.882355609 9-10 2.887316746 ( 1.093909946) ( 1.525276902) ( 1.527902222) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-10 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-10- 9 113.36307275 7- 6- 8 109.11885369 7- 6-10 109.12904627 8- 6-10 110.42089120 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 257 NUMBER OF SYMMETRY AOS: 236 NUMBER OF CONTRACTIONS: 157 ( 157A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.417E-03 0.684E-03 0.201E-02 0.506E-02 0.567E-02 0.633E-02 0.724E-02 0.907E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 269.222 MB (compressed) written to integral file ( 38.8%) Node minimum: 65.012 MB, node maximum: 71.565 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 19226200. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 86766607. AND WROTE 15499418. INTEGRALS IN 45 RECORDS. CPU TIME: 2.52 SEC, REAL TIME: 2.99 SEC SORT2 READ 62095691. AND WROTE 76923406. INTEGRALS IN 992 RECORDS. CPU TIME: 0.84 SEC, REAL TIME: 1.20 SEC Node minimum: 19226200. Node maximum: 19235503. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Use fine grid record 1800.2 for energy threshold 1.0D-06 Warning: extending grid record 1800.2 from 837 to 935 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 47214 points in CPU time 0.7 Computed new grid on record 1800.1 in CPU time 0.1 Created sensible starting orbitals ekern(old,new): -86.901563167720951 139.01966210987209 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 CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 1.315317413 0.238730991 1.009828067 10 C 0.00 -1.209942505 0.325393831 -0.387365510 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-10 2.882355609 9-10 2.887316746 ( 1.093909946) ( 1.525276902) ( 1.527902222) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-10 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-10- 9 113.36307275 7- 6- 8 109.11885369 7- 6-10 109.12904627 8- 6-10 110.42089120 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 257 NUMBER OF SYMMETRY AOS: 236 NUMBER OF CONTRACTIONS: 157 ( 157A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.417E-03 0.684E-03 0.201E-02 0.506E-02 0.567E-02 0.633E-02 0.724E-02 0.907E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 269.222 MB (compressed) written to integral file ( 38.8%) Node minimum: 65.536 MB, node maximum: 69.468 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 19226200. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 86766607. AND WROTE 15499418. INTEGRALS IN 45 RECORDS. CPU TIME: 2.42 SEC, REAL TIME: 2.90 SEC SORT2 READ 62095691. AND WROTE 76923406. INTEGRALS IN 1000 RECORDS. CPU TIME: 4.82 SEC, REAL TIME: 5.42 SEC Node minimum: 19226200. Node maximum: 19235503. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.36 500 610 700 702 900 950 970 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 41.78 1000 520 4100 1001 700 2100 701 702 1002 5100 BASIS MCVARS EMBED MO BASIS GEOM RKS GEOM GEOM BASIS EMBED MO 9000 9001 5000 POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA KS INT IBBA CCSD(T) HF KS INT IBBA CPU TIMES * 2792.33 9.88 0.87 234.89 137.07 0.38 692.89 7.36 25.79 5.46 0.87 REAL TIME * 3066.85 SEC DISK USED * 23.44 GB SF USED * 328.47 MB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 47214 points in CPU time 0.8 Computed new grid on record 1800.1 in CPU time 0.8 129047 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 22+ 22- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 22 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 -832.00751318 857.822812 -28.41958 1.69564 -22.16615 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 47214 points in CPU time 0.7 Computed new grid on record 1800.1 in CPU time 0.1 2 0.000D+00 0.105D+00 -819.27579578 1069.436571 44.95240 29.04893 15.46058 1 diag 3 0.468D+01 0.118D+00 -846.74616567 866.624866 22.23880 -51.29833 10.65742 2 diag 4 0.823D+00 0.712D-01 -821.96209316 1001.111316 30.60404 75.47048 -2.38043 3 diag 5 0.507D+00 0.929D-01 -870.41724558 886.699217 12.54923 1.69950 -1.01734 4 diag 6 0.508D+00 0.288D-01 -871.81979714 892.486190 15.10929 -1.51177 2.52508 5 diag 7 0.220D+00 0.158D-01 -872.03711044 852.110064 11.28963 -3.21300 3.63113 6 diag 8 0.897D+00 0.923D-02 -872.32948308 887.488341 13.07100 -0.70437 0.41195 7 orth 9 0.872D+00 0.676D-02 -872.42239071 879.357350 12.91784 -1.06027 0.37780 8 diag 10 0.227D+00 0.259D-02 -872.40555719 873.636091 12.02263 -1.58034 0.28683 9 diag 11 0.253D+00 0.642D-03 -872.41544552 874.092450 12.24751 -1.40661 0.44950 9 diag 12 0.269D-01 0.173D-03 -872.41317790 874.003887 12.21575 -1.46838 0.43024 9 diag 13 0.413D-02 0.101D-03 -872.41366206 874.091662 12.22491 -1.46024 0.43197 9 diag 14 0.438D-02 0.392D-04 -872.41348561 874.100255 12.22774 -1.45961 0.43165 9 diag 15 0.100D-02 0.276D-04 -872.41360797 874.117929 12.23091 -1.45898 0.43268 9 diag 16 0.111D-02 0.104D-04 -872.41363206 874.131157 12.23321 -1.45863 0.43233 9 diag 17 0.748D-03 0.232D-05 -872.41362282 874.132392 12.23358 -1.45865 0.43183 9 fixocc 18 0.325D-03 0.668D-06 -872.41361992 874.132324 12.23385 -1.45881 0.43169 9 orth 19 0.149D-03 0.350D-06 -872.41360972 874.131493 12.23384 -1.45890 0.43141 9 diag 20 0.911D-04 0.176D-06 -872.41360979 874.131634 12.23390 -1.45892 0.43139 9 diag 21 0.355D-04 0.355D-07 -872.41360902 874.131592 12.23391 -1.45893 0.43137 9 diag 22 0.648D-05 0.124D-07 -872.41360929 874.131582 12.23391 -1.45892 0.43138 0 orth Final occupancy: 22 !RKS STATE 1.1 Energy -872.413609293563 Nuclear energy -86.90156317 One-electron energy -1184.91914982 Two-electron energy 437.06579104 Projector correction 0.3735E+00 SCF exchange energy -49.67187077 Factor= 0.2700 Density functional -38.03215488 XC-M06=-38.03215488 Virial quotient -1.36563689 !RKS STATE 1.1 Dipole moment 12.23390925 -1.45892448 0.43137638 Dipole moment /Debye 31.09345908 -3.70797327 1.09637759 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.395187 -24.353179 -10.340955 -10.017428 -9.267019 -6.973016 -6.971084 -6.970979 -0.791792 -0.696683 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.532681 -0.412419 -0.358973 -0.227748 -0.192361 -0.111580 -0.061957 -0.055373 -0.051741 -0.046167 21.1 22.1 23.1 24.1 -0.033507 0.190349 0.257712 0.274747 HOMO 22.1 0.190349 = 5.1797eV LUMO 23.1 0.257712 = 7.0127eV LUMO-HOMO 0.067363 = 1.8330eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.36 500 610 700 702 900 950 970 1002 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 15 42.39 1000 520 4100 1001 700 2100 701 702 1002 5100 BASIS MCVARS EMBED MO BASIS GEOM RKS GEOM GEOM BASIS EMBED MO 9000 9001 5000 1800 2101 POTENTIA CHANGE-E PROJECT GRID RKS PROGRAMS * TOTAL KS INT IBBA KS INT IBBA CCSD(T) HF KS INT CPU TIMES * 2818.46 26.13 9.88 0.87 234.89 137.07 0.38 692.89 7.36 25.79 5.46 REAL TIME * 3094.12 SEC DISK USED * 23.44 GB SF USED * 328.47 MB GA USED * 3.44 MB (max) 1.51 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(3) = -872.41360929 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 22+ 22- 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 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -870.64192010 801.610651 12.23391 -1.45892 0.43138 0 start 2 0.000D+00 0.615D-02 -870.68720818 802.185993 12.63319 -1.27153 0.57556 1 diag 3 0.139D+00 0.723D-03 -870.69678317 802.511085 12.72606 -1.14712 0.61109 2 diag 4 0.524D-01 0.272D-03 -870.70533058 802.804196 12.83536 -1.07706 0.64113 3 diag 5 0.300D-01 0.220D-03 -870.71266659 802.987586 12.91560 -0.99753 0.65505 4 diag 6 0.302D-01 0.120D-03 -870.71981324 803.309306 12.99723 -0.91760 0.66991 5 diag 7 0.309D-01 0.696D-04 -870.72337390 803.394336 13.03917 -0.86938 0.67290 6 diag 8 0.171D-01 0.344D-04 -870.72469491 803.495887 13.05486 -0.84488 0.66953 7 orth 9 0.851D-02 0.184D-04 -870.72522994 803.513517 13.06118 -0.83218 0.66670 8 diag 10 0.420D-02 0.893D-05 -870.72510439 803.520425 13.05946 -0.83009 0.66228 9 diag 11 0.846D-03 0.371D-05 -870.72504701 803.519925 13.05867 -0.82938 0.66025 9 diag 12 0.488D-03 0.182D-05 -870.72497958 803.519079 13.05788 -0.82995 0.65934 9 diag 13 0.226D-03 0.910D-06 -870.72496375 803.518389 13.05775 -0.83004 0.65884 9 diag 14 0.123D-03 0.651D-06 -870.72494239 803.518035 13.05759 -0.83027 0.65830 9 diag 15 0.136D-03 0.335D-06 -870.72492671 803.517458 13.05751 -0.83043 0.65789 9 diag 16 0.108D-03 0.120D-06 -870.72492436 803.517327 13.05751 -0.83045 0.65781 9 diag 17 0.257D-04 0.526D-07 -870.72492404 803.517303 13.05752 -0.83045 0.65780 9 fixocc 18 0.719D-05 0.279D-07 -870.72492436 803.517302 13.05753 -0.83044 0.65780 9 orth 19 0.349D-05 0.157D-07 -870.72492526 803.517330 13.05754 -0.83043 0.65780 9 diag 20 0.443D-05 0.727D-08 -870.72492532 803.517340 13.05755 -0.83043 0.65780 9 diag 21 0.163D-05 0.360D-08 -870.72492543 803.517341 13.05755 -0.83043 0.65780 0 orth Final occupancy: 22 !RHF STATE 1.1 Energy -870.724925427307 Nuclear energy -86.90156317 One-electron energy -1185.91645915 Two-electron energy 401.75867063 Projector correction 0.3344E+00 Virial quotient -1.36323037 !RHF STATE 1.1 Dipole moment 13.05754772 -0.83042836 0.65780164 Dipole moment /Debye 33.18680213 -2.11060012 1.67185548 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -104.463599 -25.854454 -11.338617 -10.913496 -10.193087 -7.659680 -7.658284 -7.658072 -1.125853 -0.905705 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.728626 -0.574881 -0.514451 -0.338068 -0.300538 -0.252768 -0.224809 -0.216133 -0.163036 -0.135452 21.1 22.1 23.1 24.1 -0.130074 0.150124 0.391618 0.402627 HOMO 22.1 0.150124 = 4.0851eV LUMO 23.1 0.391618 = 10.6565eV LUMO-HOMO 0.241494 = 6.5714eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.36 500 610 700 702 900 950 970 1002 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 16 43.50 1000 520 4100 1001 700 2100 701 702 1002 5100 BASIS MCVARS EMBED MO BASIS GEOM RKS GEOM GEOM BASIS EMBED MO 9000 9001 5000 1800 2101 2102 POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL HF KS INT IBBA KS INT IBBA CCSD(T) HF KS CPU TIMES * 2826.95 8.48 26.13 9.88 0.87 234.89 137.07 0.38 692.89 7.36 25.79 REAL TIME * 3103.97 SEC DISK USED * 23.44 GB SF USED * 328.47 MB GA USED * 3.44 MB (max) 1.51 MB (current) ********************************************************************************************************************************** 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: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Number of external orbitals: 135 ( 135 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 14 Number of N-2 electron functions: 105 Number of singly external CSFs: 1890 Number of doubly external CSFs: 1786995 Total number of CSFs: 1788886 Length of J-op integral file: 0.00 MB Length of K-op integral file: 1.69 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 45.48 Mwords without degradation in triples Integral transformation finished. Total CPU: 15.50 sec, npass= 1 Memory used: 34.01 MW Reference energy: -871.05935169 MP2 singlet pair energy: -0.47075871 MP2 triplet pair energy: -0.27816033 MP2 correlation energy: -0.74891904 MP2 total energy: -871.80827073 SCS-MP2 correlation energy: -0.73798799 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -871.79733968 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.22904516 -0.78260779 -871.84195948 -0.03368875 -0.01701778 0.34D-02 0.32D-02 1 1 33.24 18.10 2 1.24503978 -0.78471641 -871.84406810 -0.00210862 -0.01515364 0.30D-03 0.50D-03 2 2 51.22 18.46 3 1.25330854 -0.78536204 -871.84471373 -0.00064563 -0.00265040 0.44D-03 0.62D-04 3 3 69.51 18.76 4 1.25902430 -0.78565629 -871.84500797 -0.00029425 -0.00076410 0.29D-03 0.39D-04 4 4 87.85 18.96 5 1.26891711 -0.78612534 -871.84547703 -0.00046906 -0.00055588 0.21D-03 0.26D-04 5 5 106.18 18.98 6 1.29195864 -0.78671356 -871.84606525 -0.00058821 -0.00063007 0.12D-03 0.15D-04 6 6 124.51 19.02 7 1.31492944 -0.78690901 -871.84626070 -0.00019545 -0.00042448 0.71D-04 0.13D-04 6 2 142.74 19.04 8 1.33317252 -0.78696732 -871.84631900 -0.00005831 -0.00024022 0.46D-04 0.96D-05 6 1 160.90 19.05 9 1.34955770 -0.78703977 -871.84639146 -0.00007245 -0.00016677 0.33D-04 0.44D-05 6 3 179.10 19.06 10 1.37218103 -0.78703196 -871.84638365 0.00000781 -0.00019013 0.14D-04 0.30D-05 6 5 197.32 19.08 11 1.39153486 -0.78698239 -871.84633407 0.00004958 -0.00010471 0.46D-05 0.15D-05 6 4 215.57 19.09 12 1.40097826 -0.78694977 -871.84630146 0.00003261 -0.00003664 0.26D-05 0.41D-06 6 6 233.82 19.09 13 1.40623460 -0.78691385 -871.84626553 0.00003592 -0.00002938 0.20D-05 0.26D-06 6 1 252.04 19.08 14 1.40600617 -0.78690857 -871.84626026 0.00000528 0.00000565 0.15D-05 0.23D-06 6 6 270.26 19.10 15 1.40575312 -0.78692529 -871.84627698 -0.00001672 0.00000537 0.12D-05 0.15D-06 6 3 288.55 19.09 16 1.40955715 -0.78692454 -871.84627623 0.00000075 -0.00001661 0.56D-06 0.11D-06 6 2 306.90 19.10 17 1.41110067 -0.78691080 -871.84626249 0.00001374 -0.00000742 0.30D-06 0.69D-07 6 6 325.43 19.13 18 1.41252564 -0.78690816 -871.84625985 0.00000264 -0.00000759 0.12D-06 0.22D-07 6 5 344.25 19.17 19 1.41272444 -0.78691117 -871.84626286 -0.00000301 -0.00000119 0.58D-07 0.90D-08 6 4 362.65 19.16 20 1.41277508 -0.78691205 -871.84626373 -0.00000087 -0.00000172 0.29D-07 0.46D-08 6 1 381.10 19.17 21 1.41283916 -0.78691348 -871.84626517 -0.00000143 -0.00000001 0.12D-07 0.25D-08 6 5 399.44 19.16 22 1.41329337 -0.78691136 -871.84626305 0.00000212 -0.00000152 0.26D-08 0.69D-09 6 3 417.77 19.17 23 1.41348665 -0.78691043 -871.84626212 0.00000093 -0.00000072 0.87D-09 0.27D-09 6 2 436.09 19.17 24 1.41356200 -0.78691020 -871.84626189 0.00000023 -0.00000037 0.40D-09 0.81D-10 6 4 454.44 19.16 Norm of t1 vector: 0.38921962 S-energy: -0.00000048 T1 diagnostic: 0.05201166 D1 diagnostic: 0.27161520 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) 14 1 1 -0.25122300 14 1 2 0.07423970 14 1 4 0.05113602 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 14 14 1 1 1 1 -0.10792261 14 14 1 1 2 2 -0.05014656 Total CPU time for triples: 288.65 sec RESULTS ======= Reference energy -871.059351688400 CCSD singlet pair energy -0.528186102636 CCSD triplet pair energy -0.258723612799 CCSD correlation energy -0.786910199872 Triples (T) contribution -0.027655735938 Total correlation energy -0.814565935809 CCSD total energy -871.846261888271 CCSD[T] energy -871.877350861498 CCSD-T energy -871.871949700598 !CCSD(T) total energy -871.873917624209 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 15.78 0.97 16.75 17.05 CCSD iterations 438.70 10.13 448.83 459.95 Triples 288.65 3.12 291.77 291.92 Program statistics: Available memory in ccsd: 499999116 Min. memory needed in ccsd: 4666369 Max. memory used in ccsd: 6236798 Max. memory used in cckext: 5447863 (24 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 178.69 500 610 700 702 900 950 970 1002 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 16 43.50 1000 520 4100 1001 700 2100 701 702 1002 5100 BASIS MCVARS EMBED MO BASIS GEOM RKS GEOM GEOM BASIS EMBED MO 9000 9001 5000 1800 2101 2102 POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) HF CPU TIMES * 3570.24 743.29 8.48 26.13 9.88 0.87 234.89 137.07 0.38 692.89 7.36 REAL TIME * 3873.58 SEC DISK USED * 23.47 GB SF USED * 340.14 MB GA USED * 3.44 MB (max) 1.51 MB (current) ********************************************************************************************************************************** SETTING FINAL(3) = -871.87391762 AU SETTING CORRECT(3) = -2.61097736 AU SETTING FINAL_CORRECT(3) = -874.48489499 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2102.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2102.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 38 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: 22 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization:1258 iter; Final gradient 0.99E-06 Iterative localization: IB/PM, 10 iter; Final gradient 0.20E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 3 C1 - 4 H1 0.940124 0.972578 3 C1 - 5 H2 0.850730 0.972342 3 C1 - 6 C2 0.446776 1.762560 3 C1 - 10 C 0.174340 1.834091 3 C1 - 9 C 0.070304 1.982119 4 H1 - 3 C1 0.940124 0.972578 4 H1 - 6 C2 0.021407 0.020748 5 H2 - 3 C1 0.850730 0.972342 5 H2 - 10 C 0.056471 0.314141 5 H2 - 9 C 0.025468 0.351187 6 C2 - 10 C 0.781905 3.700247 6 C2 - 8 H4 0.781274 0.968090 6 C2 - 7 H3 0.741370 0.959876 6 C2 - 3 C1 0.446776 1.762560 6 C2 - 9 C 0.078140 2.820931 6 C2 - 4 H1 0.021407 0.020748 7 H3 - 6 C2 0.741370 0.959876 7 H3 - 10 C 0.096251 0.939885 8 H4 - 6 C2 0.781274 0.968090 8 H4 - 10 C 0.109633 0.937373 9 C - 6 C2 0.078140 2.820931 9 C - 3 C1 0.070304 1.982119 9 C - 10 C 0.052486 3.316724 9 C - 5 H2 0.025468 0.351187 10 C - 6 C2 0.781905 3.700247 10 C - 3 C1 0.174340 1.834091 10 C - 8 H4 0.109633 0.937373 10 C - 7 H3 0.096251 0.939885 10 C - 5 H2 0.056471 0.314141 10 C - 9 C 0.052486 3.316724 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.093413 2 F1 0.049731 3 C1 2.528444 4 H1 0.991940 5 H2 0.966927 6 C2 2.891195 7 H3 0.886612 8 H4 0.930659 9 C 0.251411 10 C 1.290554 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.99820 11.95429 17.95249 -0.95249 2 F1 3.99958 5.97542 9.97500 -0.97500 3 C1 3.27124 3.26284 6.53407 -0.53407 4 H1 0.91022 0.91022 0.08978 5 H2 0.81814 0.81814 0.18186 6 C2 2.94022 2.50105 5.44128 0.55872 7 H3 0.66327 0.66327 0.33673 8 H4 0.73667 0.73667 0.26333 9 C 0.12495 0.00865 0.13360 -0.13360 10 C 0.32954 0.50571 0.83525 -0.83525 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.99820 1 CL1 2p 1.99999 2.00000 2.00000 1 CL1 3p 1.98373 1.97713 1.99345 2 F1 1s 2.00000 2 F1 2s 1.99958 2 F1 2p 1.99475 1.99029 1.99038 3 C1 1s 1.99996 3 C1 2s 1.27127 3 C1 2p 0.60217 1.74131 0.91936 4 H1 1s 0.91022 5 H2 1s 0.81814 6 C2 1s 1.79952 6 C2 2s 1.14071 6 C2 2p 1.32068 0.97813 0.20225 7 H3 1s 0.66327 8 H4 1s 0.73667 9 C 1s 0.12261 9 C 2s 0.00234 9 C 2p 0.00575 0.00123 0.00167 10 C 1s 0.10808 10 C 2s 0.22146 10 C 2p 0.03678 0.18956 0.27937 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -104.463579 CL1 1 2.000 2 1 -25.852169 F1 2 2.000 3 1 -10.911887 C1 3 2.000 4 1 -10.866770 C2 6 1.956 C 10 0.023 (other: 0.022) 5 1 -10.193041 CL1 1 2.000 6 1 -7.659303 CL1 1 2.000 7 1 -7.657890 CL1 1 2.000 8 1 -7.657062 CL1 1 2.000 9 1 -1.110467 C2 6 0.952 C 10 0.481 H3 7 0.239 C1 3 0.217 C 9 0.061 H2 5 0.043 10 1 -1.092483 F1 2 2.000 11 1 -0.684091 CL1 1 2.000 12 1 -0.575334 C2 6 1.002 H4 8 0.605 C 10 0.217 H3 7 0.150 (other: 0.026) 13 1 -0.478841 C2 6 1.475 H3 7 0.254 H4 8 0.113 C1 3 0.068 C 10 0.067 (other: 0.022) 14 1 -0.465375 C1 3 1.203 H2 5 0.739 C2 6 0.027 (other: 0.031) 15 1 -0.417439 C1 3 1.059 H1 4 0.894 H2 5 0.027 (other: 0.020) 16 1 -0.247683 F1 2 1.988 17 1 -0.233888 F1 2 1.989 18 1 -0.228940 F1 2 1.998 19 1 -0.138111 CL1 1 1.999 20 1 -0.129470 CL1 1 1.993 21 1 -0.129235 CL1 1 1.960 (other: 0.040) 22 1 -0.006499 C1 3 1.944 C 9 0.020 (other: 0.036) Localized orbitals saved to record 2102.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 178.69 500 610 700 702 900 950 970 1002 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 16 43.70 1000 520 4100 1001 700 2100 701 702 1002 5100 BASIS MCVARS EMBED MO BASIS GEOM RKS GEOM GEOM BASIS EMBED MO 9000 9001 5000 1800 2101 2102 POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) CPU TIMES * 3571.19 0.95 743.29 8.48 26.13 9.88 0.87 234.89 137.07 0.38 692.89 REAL TIME * 3874.89 SEC DISK USED * 23.47 GB SF USED * 340.14 MB GA USED * 3.44 MB (max) 1.51 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 4.00000000 SETTING BASIS = TZVP ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 6.00 3.600185270 -0.038110107 -0.737715064 10 C 6.00 1.315317413 0.238730991 1.009828067 11 H 1.00 3.389756707 -1.763619031 -1.866091320 12 H 1.00 3.609091549 1.530324782 -2.090766528 13 C 6.00 -1.209942505 0.325393831 -0.387365510 14 H 1.00 1.527616805 1.966879863 2.133837166 15 H 1.00 1.304041417 -1.331697559 2.364400761 16 H 1.00 -1.447900598 -1.413148534 -1.487526265 17 H 1.00 -1.224073877 1.912739209 -1.710908900 18 C 6.00 6.134791773 -0.113719939 0.647614812 19 H 1.00 6.129929508 -1.685526099 1.998901272 20 H 1.00 6.344381297 1.609228407 1.780344997 21 C 6.00 8.419854272 -0.378177661 -1.101508130 22 H 1.00 8.213685152 -2.098763849 -2.234330911 23 H 1.00 8.428176626 1.193120163 -2.448943328 24 C 6.00 10.942666994 -0.452099968 0.302354290 25 H 1.00 11.013471253 -2.040872089 1.621706268 26 H 1.00 12.534691334 -0.646103031 -0.999134107 27 H 1.00 11.235415806 1.274867825 1.398399222 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 24-25 2.066373572 24-26 2.065442019 24-27 2.066260902 ( 1.095362024) ( 1.528294406) ( 1.093477804) ( 1.092984847) ( 1.093418181) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 21-24-25 111.09865163 21-24-26 111.67960960 21-24-27 111.11349404 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 25-24-26 107.67980900 25-24-27 107.40220497 26-24-27 107.67081522 NUCLEAR CHARGE: 91 NUMBER OF PRIMITIVE AOS: 664 NUMBER OF SYMMETRY AOS: 613 NUMBER OF CONTRACTIONS: 418 ( 418A ) NUMBER OF CORE ORBITALS: 14 ( 14A ) NUMBER OF VALENCE ORBITALS: 57 ( 57A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 588.22817189 Eigenvalues of metric 1 0.576E-04 0.119E-03 0.280E-03 0.426E-03 0.440E-03 0.453E-03 0.509E-03 0.567E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5420.089 MB (compressed) written to integral file ( 23.0%) Node minimum: 1333.527 MB, node maximum: 1379.140 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 958563112. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 30 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2941859825. AND WROTE 358032429. INTEGRALS IN 1039 RECORDS. CPU TIME: 68.63 SEC, REAL TIME: 85.20 SEC SORT2 READ 1433313689. AND WROTE 3834383806. INTEGRALS IN 20348 RECORDS. CPU TIME: 17.72 SEC, REAL TIME: 52.60 SEC Node minimum: 958563112. Node maximum: 958628791. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.78 500 610 702 700 900 950 970 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 42.95 1000 520 4100 1001 1002 9001 1800 700 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GRID GEOM PROGRAMS * TOTAL INT IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CPU TIMES * 3709.50 138.30 0.95 743.29 8.48 26.13 9.88 0.87 234.89 137.07 0.38 REAL TIME * 4069.29 SEC DISK USED * 23.53 GB SF USED * 340.14 MB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Warning: extending grid record 1800.2 from 935 to 2211 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 107356 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 1.5 337274 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 46+ 46- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.82E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 46 Molecular orbital dump at record 2100.2 Initial occupancy: 46 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -874.60320520 1997.993778 5.95386 -2.76896 0.63223 0 start 2 0.000D+00 0.488D-02 -865.65746074 1885.743823 -53.36079 25.39018 1.05052 1 diag 3 0.131D+01 0.156D-01 -874.66894964 1955.316189 6.43852 -3.81492 0.34900 2 diag 4 0.131D+01 0.477D-02 -874.99353281 1967.211621 6.12637 -2.47564 0.40313 3 diag 5 0.341D-02 0.118D-02 -875.02295996 1966.626481 5.62075 -1.45998 0.43696 4 diag 6 0.310D-02 0.296D-03 -875.02378629 1966.119229 5.46966 -1.31317 0.40884 5 diag 7 0.666D-03 0.212D-03 -875.02453894 1966.218558 5.44384 -1.37126 0.41161 6 diag 8 0.200D-03 0.502D-04 -875.02458211 1966.254570 5.45044 -1.33270 0.41720 7 diag 9 0.536D-04 0.178D-04 -875.02458638 1966.222167 5.44481 -1.33589 0.41638 8 diag 10 0.194D-04 0.490D-05 -875.02458671 1966.223570 5.44375 -1.33435 0.41575 9 orth 11 0.416D-05 0.158D-05 -875.02458666 1966.218645 5.44373 -1.33284 0.41589 0 orth Final occupancy: 46 !RKS STATE 1.1 Energy -875.024586658476 Nuclear energy 588.22817189 One-electron energy -2380.91095776 Two-electron energy 983.10932259 SCF exchange energy -85.31723647 Factor= 0.2700 Density functional -65.45112337 XC-M06=-65.45112337 Virial quotient -1.00322256 !RKS STATE 1.1 Dipole moment 5.44372584 -1.33283809 0.41588625 Dipole moment /Debye 13.83566472 -3.38751464 1.05700818 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.492857 -24.403150 -10.158870 -10.157930 -10.147023 -10.141851 -10.134517 -10.120385 -10.097726 -10.089329 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -9.363546 -7.071549 -7.066772 -7.066703 -0.829586 -0.733727 -0.693631 -0.660246 -0.626864 -0.592907 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.543834 -0.508251 -0.482687 -0.447415 -0.407762 -0.368921 -0.366853 -0.339580 -0.331324 -0.320301 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.299211 -0.294639 -0.276447 -0.271036 -0.265127 -0.246891 -0.244423 -0.218743 -0.215366 -0.207749 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 -0.169853 -0.126834 -0.125890 -0.088087 -0.086927 -0.082095 0.104963 0.135451 HOMO 46.1 -0.082095 = -2.2339eV LUMO 47.1 0.104963 = 2.8562eV LUMO-HOMO 0.187058 = 5.0901eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 14.78 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 10 47.15 1000 520 4100 1001 1002 9001 1800 700 1800(1) 2100 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GRID GEOM GRID RKS PROGRAMS * TOTAL KS INT IBBA CCSD(T) HF KS INT IBBA KS INT CPU TIMES * 3943.61 234.10 138.30 0.95 743.29 8.48 26.13 9.88 0.87 234.89 137.07 REAL TIME * 4313.69 SEC DISK USED * 23.53 GB SF USED * 340.14 MB GA USED * 3.44 MB (max) 3.44 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(4) = -875.02458666 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RKS/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RKS/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Number of core orbitals: 14 ( 14 ) Number of closed-shell orbitals: 32 ( 32 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 71 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: 46 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 24 iter; Final gradient 0.81E-06 Iterative localization: IB/PM, 16 iter; Final gradient 0.55E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.588945 0.635487 1 CL1 - 2 F1 0.058359 0.020172 2 F1 - 3 C1 0.201662 0.185484 2 F1 - 1 CL1 0.058359 0.020172 3 C1 - 6 C2 0.968034 1.063601 3 C1 - 5 H2 0.931285 0.977753 3 C1 - 4 H1 0.922334 0.971094 3 C1 - 1 CL1 0.588945 0.635487 3 C1 - 2 F1 0.201662 0.185484 4 H1 - 3 C1 0.922334 0.971094 5 H2 - 3 C1 0.931285 0.977753 6 C2 - 3 C1 0.968034 1.063601 6 C2 - 13 C 0.957186 1.022628 6 C2 - 8 H4 0.927205 0.959218 6 C2 - 7 H3 0.918453 0.956513 7 H3 - 6 C2 0.918453 0.956513 8 H4 - 6 C2 0.927205 0.959218 9 C - 10 C 0.957527 1.021693 9 C - 18 C 0.957309 1.021457 9 C - 12 H 0.936362 0.964327 9 C - 11 H 0.936351 0.963887 10 C - 13 C 0.957951 1.023406 10 C - 9 C 0.957527 1.021693 10 C - 15 H 0.936127 0.962840 10 C - 14 H 0.936072 0.963392 11 H - 9 C 0.936351 0.963887 12 H - 9 C 0.936362 0.964327 13 C - 10 C 0.957951 1.023406 13 C - 6 C2 0.957186 1.022628 13 C - 16 H 0.934137 0.960548 13 C - 17 H 0.932540 0.961969 14 H - 10 C 0.936072 0.963392 15 H - 10 C 0.936127 0.962840 16 H - 13 C 0.934137 0.960548 17 H - 13 C 0.932540 0.961969 18 C - 9 C 0.957309 1.021457 18 C - 21 C 0.956420 1.019462 18 C - 19 H 0.936236 0.963706 18 C - 20 H 0.936232 0.963871 19 H - 18 C 0.936236 0.963706 20 H - 18 C 0.936232 0.963871 21 C - 24 C 0.969470 1.033663 21 C - 18 C 0.956420 1.019462 21 C - 22 H 0.938518 0.967236 21 C - 23 H 0.938498 0.967372 22 H - 21 C 0.938518 0.967236 23 H - 21 C 0.938498 0.967372 24 C - 21 C 0.969470 1.033663 24 C - 26 H 0.956106 0.984936 24 C - 25 H 0.952869 0.979792 24 C - 27 H 0.952847 0.979861 25 H - 24 C 0.952869 0.979792 26 H - 24 C 0.956106 0.984936 27 H - 24 C 0.952847 0.979861 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.708668 2 F1 0.305529 3 C1 3.663703 4 H1 0.983437 5 H2 0.985261 6 C2 3.869777 7 H3 0.993324 8 H4 0.998946 9 C 3.875267 10 C 3.874935 11 H 0.999253 12 H 0.999002 13 C 3.873935 14 H 0.999185 15 H 0.999555 16 H 0.999054 17 H 0.996580 18 C 3.874915 19 H 0.999328 20 H 0.999228 21 C 3.876632 22 H 0.998959 23 H 0.998869 24 C 3.876012 25 H 0.998795 26 H 0.998578 27 H 0.998758 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.98122 11.56663 17.54785 -0.54785 2 F1 3.99796 5.83883 9.83679 -0.83679 3 C1 3.38952 2.51724 5.90676 0.09324 4 H1 0.87130 0.87130 0.12870 5 H2 0.87860 0.87860 0.12140 6 C2 3.31265 2.73483 6.04748 -0.04748 7 H3 0.91829 0.91829 0.08171 8 H4 0.96754 0.96754 0.03246 9 C 3.31720 2.74526 6.06246 -0.06246 10 C 3.31692 2.74312 6.06005 -0.06005 11 H 0.97267 0.97267 0.02733 12 H 0.96842 0.96842 0.03158 13 C 3.31744 2.75488 6.07232 -0.07232 14 H 0.97145 0.97145 0.02855 15 H 0.97891 0.97891 0.02109 16 H 0.96924 0.96924 0.03076 17 H 0.94152 0.94152 0.05848 18 C 3.31951 2.74678 6.06629 -0.06629 19 H 0.97408 0.97408 0.02592 20 H 0.97222 0.97222 0.02778 21 C 3.31703 2.74829 6.06531 -0.06531 22 H 0.96773 0.96773 0.03227 23 H 0.96636 0.96636 0.03364 24 C 3.32999 2.79403 6.12403 -0.12403 25 H 0.96528 0.96528 0.03472 26 H 0.96230 0.96230 0.03770 27 H 0.96475 0.96475 0.03525 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.98122 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.95689 1.61402 1.99573 2 F1 1s 2.00000 2 F1 2s 1.99797 2 F1 2p 1.98802 1.86314 1.98767 3 C1 1s 1.99998 3 C1 2s 1.38954 3 C1 2p 0.93086 0.60080 0.98557 4 H1 1s 0.87130 5 H2 1s 0.87860 6 C2 1s 1.99999 6 C2 2s 1.31266 6 C2 2p 0.87499 0.95909 0.90075 7 H3 1s 0.91829 8 H4 1s 0.96754 9 C 1s 1.99999 9 C 2s 1.31721 9 C 2p 0.90090 0.93689 0.90747 10 C 1s 1.99999 10 C 2s 1.31693 10 C 2p 0.91113 0.93200 0.89999 11 H 1s 0.97267 12 H 1s 0.96842 13 C 1s 1.99999 13 C 2s 1.31745 13 C 2p 0.89112 0.94851 0.91524 14 H 1s 0.97145 15 H 1s 0.97891 16 H 1s 0.96924 17 H 1s 0.94152 18 C 1s 1.99999 18 C 2s 1.31952 18 C 2p 0.90944 0.93444 0.90289 19 H 1s 0.97408 20 H 1s 0.97222 21 C 1s 1.99999 21 C 2s 1.31704 21 C 2p 0.89881 0.93800 0.91148 22 H 1s 0.96773 23 H 1s 0.96636 24 C 1s 1.99999 24 C 2s 1.33000 24 C 2p 0.92144 0.94245 0.93014 25 H 1s 0.96528 26 H 1s 0.96230 27 H 1s 0.96475 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -101.492797 CL1 1 2.000 2 1 -24.400143 F1 2 2.000 3 1 -10.157251 C 24 2.000 4 1 -10.156369 C 21 2.000 5 1 -10.145448 C 18 2.000 6 1 -10.140338 C1 3 2.000 7 1 -10.132951 C 9 2.000 8 1 -10.118824 C 10 2.000 9 1 -10.096122 C 13 2.000 10 1 -10.087797 C2 6 2.000 11 1 -9.363351 CL1 1 2.000 12 1 -7.071538 CL1 1 2.000 13 1 -7.066759 CL1 1 2.000 14 1 -7.066700 CL1 1 2.000 15 1 -0.807140 F1 2 2.000 16 1 -0.579073 CL1 1 2.000 17 1 -0.436276 C 24 0.999 C 21 0.972 (other: 0.029) 18 1 -0.429626 C 21 1.000 C 18 0.966 (other: 0.034) 19 1 -0.419879 C 18 1.016 C 9 0.950 (other: 0.034) 20 1 -0.415479 C 24 1.037 H 26 0.949 21 1 -0.413965 C 24 1.034 H 27 0.951 22 1 -0.413956 C 24 1.034 H 25 0.951 23 1 -0.406993 C 21 1.029 H 23 0.949 (other: 0.022) 24 1 -0.406720 C 21 1.027 H 22 0.950 (other: 0.023) 25 1 -0.406596 C 9 1.020 C 10 0.947 (other: 0.034) 26 1 -0.396435 C 18 1.022 H 20 0.954 (other: 0.024) 27 1 -0.396185 C 18 1.020 H 19 0.957 (other: 0.024) 28 1 -0.390052 C 10 1.033 C 13 0.932 (other: 0.035) 29 1 -0.384591 C 9 1.027 H 12 0.950 (other: 0.023) 30 1 -0.383886 C 9 1.021 H 11 0.955 (other: 0.024) 31 1 -0.382753 C1 3 1.171 H1 4 0.821 32 1 -0.376493 C1 3 1.001 C2 6 0.941 H1 4 0.024 (other: 0.035) 33 1 -0.369188 C 10 1.023 H 14 0.953 (other: 0.024) 34 1 -0.369019 C 13 1.007 C2 6 0.954 (other: 0.039) 35 1 -0.367968 C 10 1.013 H 15 0.963 (other: 0.025) 36 1 -0.367802 C1 3 1.133 H2 5 0.849 37 1 -0.351581 C 13 1.063 H 17 0.916 (other: 0.021) 38 1 -0.349578 C2 6 1.089 H3 7 0.879 C1 3 0.022 39 1 -0.347763 C 13 1.025 H 16 0.951 (other: 0.024) 40 1 -0.342362 C2 6 1.023 H4 8 0.944 (other: 0.033) 41 1 -0.203585 CL1 1 1.543 C1 3 0.425 (other: 0.032) 42 1 -0.134310 CL1 1 1.993 43 1 -0.132715 CL1 1 1.998 44 1 -0.114987 F1 2 1.852 C1 3 0.127 (other: 0.021) 45 1 -0.098827 F1 2 1.987 46 1 -0.093242 F1 2 1.993 Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 14.78 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 10 48.55 1000 520 4100 1001 1002 9001 1800 700 1800(1) 2100 BASIS MCVARS EMBED MO BASIS BASIS CHANGE-E GRID GEOM GRID RKS PROGRAMS * TOTAL IBBA KS INT IBBA CCSD(T) HF KS INT IBBA KS CPU TIMES * 3944.47 0.86 234.10 138.30 0.95 743.29 8.48 26.13 9.88 0.87 234.89 REAL TIME * 4315.28 SEC DISK USED * 23.53 GB SF USED * 340.14 MB GA USED * 3.44 MB (max) 3.44 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=RKS/LOCAL(IBO) (state 1.1) Mulliken population on active atoms 1- 10 2.000004 1.999921 0.000000 0.000000 0.000000 2.001094 0.000021 0.000391 0.003427 2.010018 11- 20 2.000190 2.000038 2.000037 2.000003 2.003538 2.001016 0.000019 0.000032 0.000434 0.000000 21- 30 0.000001 0.000001 0.000004 0.000006 0.001056 0.000007 0.000009 0.009186 0.000218 0.000072 31- 40 1.988787 2.006542 0.003704 0.910054 0.001588 1.997470 0.042043 2.028128 0.031821 2.058115 41- 46 1.994564 1.991880 1.997416 2.001828 1.994639 1.990903 Total population of LMOs on active atoms = 43.0702 Atoms in active region: C1 H1 H2 F1 CL1 C2 H3 H4 MOs in active region: 34.1 31.1 46.1 42.1 41.1 45.1 43.1 36.1 2.1 14.1 1.1 13.1 12.1 11.1 16.1 6.1 44.1 15.1 32.1 10.1 38.1 40.1 Total number of electrons: 92.0000 Number of frozen electrons: 48.0000 Number of active electrons: 44.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: XC-M06 Factor: 1.0000 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 : 0.050000000 Number of functions on active atoms =154 Number of functions on enviorment atoms =264 Mulliken net orbital population of ALL AOs = 26.76230582 Mulliken net orbital population of active AOs = 25.44346720 Mulliken net opbital population on environment AOs = 1.31883861 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 159 190 232 233 234 236 161-162 280 288 Keeping basis centres : 1 [CL] 2 [F] 3 [C] 4 [H] 5 [H] 6 [C] 7 [H] 8 [H] 9 [C] 10 [C] 13 [C] 17 [H] 18 [C] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 159 190 232 233 234 235 161-163 236 280 288 Number of functions is being trimmed from 418 to 163 Trimmed basis set is: Basis set: RE-BASIS Basis size: 163 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 0.095164 1.000000 10 s 0.095164 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 12 s 0.103072 1.000000 13 s 0.095164 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 418 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 13575.349682 0.000606 9 s 2035.233368 0.004698 9 s 463.225624 0.024332 9 s 131.200196 0.097400 9 s 42.853016 0.301956 9 s 15.584186 0.662336 9 s 6.206714 0.655953 9 s 2.576490 0.375856 9 s 0.576963 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 34.697232 0.011327 9 p 7.958262 0.076170 9 p 2.378083 0.301923 9 p 0.814332 0.727850 9 p 0.288875 1.000000 9 p 0.100568 1.000000 9 d 1.097000 0.577350 9 d 0.318000 0.577350 9 f 0.761000 0.258199 10 s 13575.349682 0.000606 10 s 2035.233368 0.004698 10 s 463.225624 0.024332 10 s 131.200196 0.097400 10 s 42.853016 0.301956 10 s 15.584186 0.662336 10 s 6.206714 0.655953 10 s 2.576490 0.375856 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 10 d 1.097000 0.577350 10 d 0.318000 0.577350 10 f 0.761000 0.258199 11 s 34.061341 0.025439 11 s 5.123575 0.190086 11 s 1.164663 0.852441 11 s 0.327230 1.000000 11 s 0.103072 1.000000 11 p 0.800000 1.000000 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 34.061341 0.025439 14 s 5.123575 0.190086 14 s 1.164663 0.852441 14 s 0.327230 1.000000 14 s 0.103072 1.000000 14 p 0.800000 1.000000 15 s 34.061341 0.025439 15 s 5.123575 0.190086 15 s 1.164663 0.852441 15 s 0.327230 1.000000 15 s 0.103072 1.000000 15 p 0.800000 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 16 p 0.800000 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 17 p 0.800000 1.000000 18 s 13575.349682 0.000606 18 s 2035.233368 0.004698 18 s 463.225624 0.024332 18 s 131.200196 0.097400 18 s 42.853016 0.301956 18 s 15.584186 0.662336 18 s 6.206714 0.655953 18 s 2.576490 0.375856 18 s 0.576963 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 34.697232 0.011327 18 p 7.958262 0.076170 18 p 2.378083 0.301923 18 p 0.814332 0.727850 18 p 0.288875 1.000000 18 p 0.100568 1.000000 18 d 1.097000 0.577350 18 d 0.318000 0.577350 18 f 0.761000 0.258199 19 s 34.061341 0.025439 19 s 5.123575 0.190086 19 s 1.164663 0.852441 19 s 0.327230 1.000000 19 s 0.103072 1.000000 19 p 0.800000 1.000000 20 s 34.061341 0.025439 20 s 5.123575 0.190086 20 s 1.164663 0.852441 20 s 0.327230 1.000000 20 s 0.103072 1.000000 20 p 0.800000 1.000000 21 s 13575.349682 0.000606 21 s 2035.233368 0.004698 21 s 463.225624 0.024332 21 s 131.200196 0.097400 21 s 42.853016 0.301956 21 s 15.584186 0.662336 21 s 6.206714 0.655953 21 s 2.576490 0.375856 21 s 0.576963 1.000000 21 s 0.229728 1.000000 21 s 0.095164 1.000000 21 p 34.697232 0.011327 21 p 7.958262 0.076170 21 p 2.378083 0.301923 21 p 0.814332 0.727850 21 p 0.288875 1.000000 21 p 0.100568 1.000000 21 d 1.097000 0.577350 21 d 0.318000 0.577350 21 f 0.761000 0.258199 22 s 34.061341 0.025439 22 s 5.123575 0.190086 22 s 1.164663 0.852441 22 s 0.327230 1.000000 22 s 0.103072 1.000000 22 p 0.800000 1.000000 23 s 34.061341 0.025439 23 s 5.123575 0.190086 23 s 1.164663 0.852441 23 s 0.327230 1.000000 23 s 0.103072 1.000000 23 p 0.800000 1.000000 24 s 13575.349682 0.000606 24 s 2035.233368 0.004698 24 s 463.225624 0.024332 24 s 131.200196 0.097400 24 s 42.853016 0.301956 24 s 15.584186 0.662336 24 s 6.206714 0.655953 24 s 2.576490 0.375856 24 s 0.576963 1.000000 24 s 0.229728 1.000000 24 s 0.095164 1.000000 24 p 34.697232 0.011327 24 p 7.958262 0.076170 24 p 2.378083 0.301923 24 p 0.814332 0.727850 24 p 0.288875 1.000000 24 p 0.100568 1.000000 24 d 1.097000 0.577350 24 d 0.318000 0.577350 24 f 0.761000 0.258199 25 s 34.061341 0.025439 25 s 5.123575 0.190086 25 s 1.164663 0.852441 25 s 0.327230 1.000000 25 s 0.103072 1.000000 25 p 0.800000 1.000000 26 s 34.061341 0.025439 26 s 5.123575 0.190086 26 s 1.164663 0.852441 26 s 0.327230 1.000000 26 s 0.103072 1.000000 26 p 0.800000 1.000000 27 s 34.061341 0.025439 27 s 5.123575 0.190086 27 s 1.164663 0.852441 27 s 0.327230 1.000000 27 s 0.103072 1.000000 27 p 0.800000 1.000000 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 C 0.00 -1.209942505 0.325393831 -0.387365510 12 H 0.00 -1.224073877 1.912739209 -1.710908900 13 C 0.00 6.134791773 -0.113719939 0.647614812 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-11 2.882355609 9-10 2.889838942 9-13 2.889478471 10-11 2.887316746 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.529046159) ( 1.527902222) 11-12 2.066792721 ( 1.093699608) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-11 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-11-10 113.36307275 6-11-12 107.06590513 7- 6- 8 109.11885369 7- 6-11 109.12904627 8- 6-11 110.42089120 9-10-11 113.68812808 10- 9-13 113.96204739 10-11-12 109.81104211 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 272 NUMBER OF SYMMETRY AOS: 251 NUMBER OF CONTRACTIONS: 163 ( 163A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.415E-03 0.676E-03 0.199E-02 0.504E-02 0.560E-02 0.610E-02 0.701E-02 0.803E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 304.611 MB (compressed) written to integral file ( 38.2%) Node minimum: 71.827 MB, node maximum: 79.692 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 22331244. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 99745759. AND WROTE 17916178. INTEGRALS IN 52 RECORDS. CPU TIME: 2.73 SEC, REAL TIME: 3.30 SEC SORT2 READ 71715666. AND WROTE 89331661. INTEGRALS IN 1132 RECORDS. CPU TIME: 0.90 SEC, REAL TIME: 7.19 SEC Node minimum: 22327903. Node maximum: 22337928. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Use fine grid record 1800.2 for energy threshold 1.0D-06 Warning: extending grid record 1800.2 from 935 to 1199 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 60180 points in CPU time 0.8 Computed new grid on record 1800.1 in CPU time 0.1 Created sensible starting orbitals ekern(old,new): -86.901563167720951 139.01966210987209 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 CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 C 0.00 -1.209942505 0.325393831 -0.387365510 12 H 0.00 -1.224073877 1.912739209 -1.710908900 13 C 0.00 6.134791773 -0.113719939 0.647614812 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-11 2.882355609 9-10 2.889838942 9-13 2.889478471 10-11 2.887316746 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.529046159) ( 1.527902222) 11-12 2.066792721 ( 1.093699608) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-11 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-11-10 113.36307275 6-11-12 107.06590513 7- 6- 8 109.11885369 7- 6-11 109.12904627 8- 6-11 110.42089120 9-10-11 113.68812808 10- 9-13 113.96204739 10-11-12 109.81104211 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 272 NUMBER OF SYMMETRY AOS: 251 NUMBER OF CONTRACTIONS: 163 ( 163A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.415E-03 0.676E-03 0.199E-02 0.504E-02 0.560E-02 0.610E-02 0.701E-02 0.803E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 304.349 MB (compressed) written to integral file ( 38.2%) Node minimum: 73.925 MB, node maximum: 78.643 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 22331244. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 99745759. AND WROTE 17916178. INTEGRALS IN 52 RECORDS. CPU TIME: 2.78 SEC, REAL TIME: 3.33 SEC SORT2 READ 71715666. AND WROTE 89331661. INTEGRALS IN 1172 RECORDS. CPU TIME: 0.84 SEC, REAL TIME: 1.32 SEC Node minimum: 22327903. Node maximum: 22337928. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.44 500 610 700 702 900 950 970 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 54.72 1000 520 4100 1001 1002 700 2100 701 702 1003 BASIS MCVARS EMBED MO BASIS BASIS GEOM RKS GEOM GEOM BASIS 5100 9000 9001 5000 EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA KS INT IBBA CCSD(T) HF KS INT IBBA CPU TIMES * 4003.97 6.77 0.86 234.10 138.30 0.95 743.29 8.48 26.13 9.88 0.87 REAL TIME * 4387.89 SEC DISK USED * 23.53 GB SF USED * 340.14 MB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 60180 points in CPU time 0.9 Computed new grid on record 1800.1 in CPU time 1.0 133918 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 22+ 22- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 22 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 -843.55127270 828.500491 -31.54186 0.37408 -18.11629 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 60180 points in CPU time 0.8 Computed new grid on record 1800.1 in CPU time 0.1 2 0.000D+00 0.903D-01 -820.63703311 1095.688313 42.23551 33.32320 14.48774 1 diag 3 0.333D+01 0.117D+00 -849.99865071 868.870140 19.51735 -52.47243 10.62211 2 diag 4 0.502D+00 0.657D-01 -824.78839000 998.119791 30.82010 74.26930 -1.83791 3 diag 5 0.371D+00 0.913D-01 -871.87294032 892.614677 7.67907 0.13774 -2.37675 4 diag 6 0.155D+01 0.254D-01 -872.13398468 896.720103 16.07616 -1.25109 3.05087 5 diag 7 0.162D+01 0.180D-01 -873.14426302 856.202468 7.31043 -2.58531 -1.59742 6 diag 8 0.151D+01 0.809D-02 -873.30940524 866.727274 7.02353 -2.97608 -1.62091 7 orth 9 0.105D+00 0.325D-02 -873.34782594 866.210030 7.67131 -2.28855 -1.42516 8 diag 10 0.336D-01 0.113D-02 -873.35243494 867.744163 7.84319 -2.26171 -1.30103 9 diag 11 0.146D-01 0.228D-03 -873.35327546 867.788656 7.90088 -2.35056 -1.25174 9 diag 12 0.115D-01 0.776D-04 -873.35359634 867.885560 7.90663 -2.36306 -1.24354 9 diag 13 0.219D-02 0.388D-04 -873.35367769 867.889460 7.91117 -2.35193 -1.24122 9 diag 14 0.579D-03 0.150D-04 -873.35373851 867.876079 7.90996 -2.35059 -1.24249 9 diag 15 0.457D-03 0.556D-05 -873.35376511 867.878312 7.91020 -2.35133 -1.24162 9 diag 16 0.148D-03 0.186D-05 -873.35376713 867.875215 7.91000 -2.35126 -1.24196 9 diag 17 0.439D-04 0.298D-06 -873.35376918 867.875467 7.91001 -2.35126 -1.24190 9 fixocc 18 0.167D-04 0.117D-06 -873.35377001 867.875455 7.91002 -2.35124 -1.24192 9 orth 19 0.681D-05 0.382D-07 -873.35376985 867.875410 7.91001 -2.35124 -1.24191 0 orth Final occupancy: 22 !RKS STATE 1.1 Energy -873.353769848749 Nuclear energy -86.90156317 One-electron energy -1182.68508070 Two-electron energy 433.93770487 Projector correction 0.2200E+00 SCF exchange energy -49.53549908 Factor= 0.2700 Density functional -37.92481117 XC-M06=-37.92481117 Virial quotient -1.36755523 !RKS STATE 1.1 Dipole moment 7.91001094 -2.35124460 -1.24191013 Dipole moment /Debye 20.10392561 -5.97587626 -3.15641394 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.519843 -24.427235 -10.285762 -10.203216 -9.390460 -7.098659 -7.093662 -7.093436 -0.853393 -0.713715 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.633970 -0.512824 -0.347716 -0.329956 -0.310168 -0.207363 -0.155082 -0.151878 -0.111111 -0.108594 21.1 22.1 23.1 24.1 -0.104951 0.043082 0.149024 0.216301 HOMO 22.1 0.043082 = 1.1723eV LUMO 23.1 0.149024 = 4.0551eV LUMO-HOMO 0.105942 = 2.8828eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.44 500 610 700 702 900 950 970 1003 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 16 55.37 1000 520 4100 1001 1002 700 2100 701 702 1003 BASIS MCVARS EMBED MO BASIS BASIS GEOM RKS GEOM GEOM BASIS 5100 9000 9001 5000 1800 2101 EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS PROGRAMS * TOTAL KS INT IBBA KS INT IBBA CCSD(T) HF KS INT CPU TIMES * 4031.39 27.42 6.77 0.86 234.10 138.30 0.95 743.29 8.48 26.13 9.88 REAL TIME * 4416.67 SEC DISK USED * 23.53 GB SF USED * 340.14 MB GA USED * 3.44 MB (max) 1.93 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(4) = -873.35376985 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 22+ 22- 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 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -871.58987302 795.553581 7.91001 -2.35124 -1.24191 0 start 2 0.000D+00 0.615D-02 -871.61283396 793.879071 7.90177 -2.45926 -1.50619 1 diag 3 0.338D-01 0.872D-03 -871.61126636 794.374751 7.85862 -2.49265 -1.49962 2 diag 4 0.180D-01 0.299D-03 -871.61112388 794.220027 7.84983 -2.46692 -1.54450 3 diag 5 0.779D-02 0.151D-03 -871.61053984 794.133850 7.83635 -2.46897 -1.56454 4 diag 6 0.547D-02 0.588D-04 -871.61011333 794.149432 7.82661 -2.46852 -1.57592 5 diag 7 0.344D-02 0.297D-04 -871.60980368 794.120000 7.81954 -2.46468 -1.58533 6 diag 8 0.242D-02 0.150D-04 -871.60961587 794.108055 7.81494 -2.46422 -1.59000 7 orth 9 0.130D-02 0.589D-05 -871.60953255 794.105036 7.81259 -2.46324 -1.59168 8 diag 10 0.569D-03 0.185D-05 -871.60951310 794.103420 7.81193 -2.46314 -1.59194 9 diag 11 0.191D-03 0.416D-06 -871.60951232 794.103483 7.81184 -2.46314 -1.59191 9 diag 12 0.552D-04 0.112D-06 -871.60951175 794.103434 7.81183 -2.46315 -1.59189 9 diag 13 0.181D-04 0.379D-07 -871.60951176 794.103450 7.81182 -2.46315 -1.59188 9 diag 14 0.700D-05 0.104D-07 -871.60951180 794.103446 7.81182 -2.46315 -1.59188 0 orth Final occupancy: 22 !RHF STATE 1.1 Energy -871.609511800257 Nuclear energy -86.90156317 One-electron energy -1182.00377064 Two-electron energy 397.05172275 Projector correction 0.2441E+00 Virial quotient -1.36568992 !RHF STATE 1.1 Dipole moment 7.81182109 -2.46314798 -1.59188159 Dipole moment /Debye 19.85436824 -6.26028764 -4.04589442 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -104.641581 -25.934902 -11.279116 -11.237557 -10.369566 -7.836122 -7.835384 -7.835338 -1.195877 -0.976356 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.873617 -0.732779 -0.530173 -0.485601 -0.468990 -0.338174 -0.293763 -0.289894 -0.283830 -0.280367 21.1 22.1 23.1 24.1 -0.262941 0.031766 0.305757 0.323309 HOMO 22.1 0.031766 = 0.8644eV LUMO 23.1 0.305757 = 8.3201eV LUMO-HOMO 0.273991 = 7.4557eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.44 500 610 700 702 900 950 970 1003 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 17 56.56 1000 520 4100 1001 1002 700 2100 701 702 1003 BASIS MCVARS EMBED MO BASIS BASIS GEOM RKS GEOM GEOM BASIS 5100 9000 9001 5000 1800 2101 2102 EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL HF KS INT IBBA KS INT IBBA CCSD(T) HF KS CPU TIMES * 4037.73 6.34 27.42 6.77 0.86 234.10 138.30 0.95 743.29 8.48 26.13 REAL TIME * 4424.34 SEC DISK USED * 23.53 GB SF USED * 340.14 MB GA USED * 3.44 MB (max) 1.93 MB (current) ********************************************************************************************************************************** 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: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Number of external orbitals: 141 ( 141 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 14 Number of N-2 electron functions: 105 Number of singly external CSFs: 1974 Number of doubly external CSFs: 1949325 Total number of CSFs: 1951300 Length of J-op integral file: 0.00 MB Length of K-op integral file: 1.82 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 51.54 Mwords without degradation in triples Integral transformation finished. Total CPU: 18.34 sec, npass= 1 Memory used: 37.86 MW Reference energy: -871.85361101 MP2 singlet pair energy: -0.46282558 MP2 triplet pair energy: -0.27017779 MP2 correlation energy: -0.73300337 MP2 total energy: -872.58661438 SCS-MP2 correlation energy: -0.72350132 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -872.57711233 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.22541984 -0.76867464 -872.62228565 -0.03567127 -0.01550844 0.64D-02 0.35D-02 1 1 39.16 20.91 2 1.24163059 -0.77003542 -872.62364643 -0.00136078 -0.01676477 0.35D-03 0.74D-03 2 2 60.20 21.41 3 1.25035942 -0.77072020 -872.62433121 -0.00068478 -0.00318290 0.44D-03 0.67D-04 3 3 81.26 21.58 4 1.25568153 -0.77087181 -872.62448283 -0.00015161 -0.00115989 0.24D-03 0.22D-04 4 4 102.21 21.67 5 1.26183744 -0.77106949 -872.62468050 -0.00019767 -0.00068373 0.15D-03 0.15D-04 5 5 123.23 21.76 6 1.26894424 -0.77132467 -872.62493568 -0.00025518 -0.00033370 0.11D-03 0.10D-04 6 6 144.30 21.80 7 1.28152257 -0.77161976 -872.62523077 -0.00029510 -0.00036595 0.68D-04 0.68D-05 6 1 165.33 21.84 8 1.30107064 -0.77185887 -872.62546988 -0.00023911 -0.00043663 0.26D-04 0.47D-05 6 2 186.39 21.87 9 1.32448563 -0.77195428 -872.62556529 -0.00009541 -0.00028643 0.53D-05 0.24D-05 6 3 207.61 21.94 10 1.33533192 -0.77192526 -872.62553627 0.00002902 -0.00016803 0.99D-06 0.98D-06 6 5 229.01 22.00 11 1.33725835 -0.77192672 -872.62553773 -0.00000146 -0.00001618 0.46D-06 0.12D-06 6 3 250.33 22.02 12 1.33794953 -0.77192869 -872.62553970 -0.00000197 -0.00000823 0.11D-06 0.32D-07 6 4 271.67 22.04 13 1.33846612 -0.77192887 -872.62553988 -0.00000018 -0.00000715 0.39D-07 0.15D-07 6 1 293.09 22.06 14 1.33870800 -0.77192637 -872.62553738 0.00000250 -0.00000135 0.17D-07 0.38D-08 6 6 314.39 22.07 15 1.33873441 -0.77192570 -872.62553671 0.00000067 0.00000053 0.28D-08 0.61D-09 6 2 335.76 22.07 16 1.33873136 -0.77192577 -872.62553678 -0.00000007 0.00000067 0.63D-09 0.99D-10 6 3 357.05 22.08 Norm of t1 vector: 0.30353426 S-energy: -0.00000002 T1 diagnostic: 0.04056147 D1 diagnostic: 0.21106224 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) 8 1 1 -0.05204241 14 1 1 0.19298681 Total CPU time for triples: 352.83 sec RESULTS ======= Reference energy -871.853611011207 CCSD singlet pair energy -0.519365906220 CCSD triplet pair energy -0.252559845823 CCSD correlation energy -0.771925769538 Triples (T) contribution -0.027160407872 Total correlation energy -0.799086177410 CCSD total energy -872.625536780745 CCSD[T] energy -872.655902819489 CCSD-T energy -872.651341400772 !CCSD(T) total energy -872.652697188617 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 18.64 1.08 19.72 19.93 CCSD iterations 338.46 7.18 345.64 353.39 Triples 352.83 4.06 356.89 357.10 Program statistics: Available memory in ccsd: 499999116 Min. memory needed in ccsd: 5071981 Max. memory used in ccsd: 6789494 Max. memory used in cckext: 5868289 (16 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 200.51 500 610 700 702 900 950 970 1003 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 17 56.56 1000 520 4100 1001 1002 700 2100 701 702 1003 BASIS MCVARS EMBED MO BASIS BASIS GEOM RKS GEOM GEOM BASIS 5100 9000 9001 5000 1800 2101 2102 EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) HF CPU TIMES * 4747.85 710.11 6.34 27.42 6.77 0.86 234.10 138.30 0.95 743.29 8.48 REAL TIME * 5155.61 SEC DISK USED * 23.58 GB SF USED * 376.75 MB GA USED * 3.44 MB (max) 1.93 MB (current) ********************************************************************************************************************************** SETTING FINAL(4) = -872.65269719 AU SETTING CORRECT(4) = -1.67081681 AU SETTING FINAL_CORRECT(4) = -874.32351400 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2102.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2102.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 49 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: 22 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization:1022 iter; Final gradient 0.99E-06 Iterative localization: IB/PM, 15 iter; Final gradient 0.33E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.565759 0.729632 1 CL1 - 2 F1 0.026135 0.008463 2 F1 - 3 C1 0.113132 0.121673 2 F1 - 1 CL1 0.026135 0.008463 2 F1 - 12 H 0.024046 0.046333 3 C1 - 4 H1 0.854015 0.876681 3 C1 - 5 H2 0.805031 0.898403 3 C1 - 1 CL1 0.565759 0.729632 3 C1 - 11 C 0.561663 1.704829 3 C1 - 6 C2 0.377092 1.407125 3 C1 - 2 F1 0.113132 0.121673 3 C1 - 10 C 0.088712 1.086837 3 C1 - 7 H3 0.023848 0.079481 4 H1 - 3 C1 0.854015 0.876681 4 H1 - 10 C 0.038449 0.266927 4 H1 - 6 C2 0.029644 0.088113 5 H2 - 3 C1 0.805031 0.898403 5 H2 - 10 C 0.041057 0.084327 5 H2 - 11 C 0.029865 0.279387 6 C2 - 11 C 0.960699 3.308801 6 C2 - 10 C 0.838979 3.960170 6 C2 - 3 C1 0.377092 1.407125 6 C2 - 7 H3 0.177228 0.948249 6 C2 - 8 H4 0.152133 0.974377 6 C2 - 12 H 0.035765 0.861391 6 C2 - 4 H1 0.029644 0.088113 6 C2 - 9 C 0.020636 3.251754 7 H3 - 10 C 0.183469 0.984877 7 H3 - 6 C2 0.177228 0.948249 7 H3 - 11 C 0.133715 0.958611 7 H3 - 12 H 0.059384 0.528809 7 H3 - 8 H4 0.042453 0.305364 7 H3 - 9 C 0.026709 0.919259 7 H3 - 3 C1 0.023848 0.079481 8 H4 - 10 C 0.152603 0.981420 8 H4 - 6 C2 0.152133 0.974377 8 H4 - 11 C 0.122072 0.948231 8 H4 - 7 H3 0.042453 0.305364 8 H4 - 12 H 0.034654 0.395478 9 C - 10 C 0.080950 2.892123 9 C - 7 H3 0.026709 0.919259 9 C - 12 H 0.024867 0.988478 9 C - 6 C2 0.020636 3.251754 10 C - 6 C2 0.838979 3.960170 10 C - 11 C 0.300850 3.848916 10 C - 12 H 0.217898 0.967068 10 C - 7 H3 0.183469 0.984877 10 C - 8 H4 0.152603 0.981420 10 C - 3 C1 0.088712 1.086837 10 C - 9 C 0.080950 2.892123 10 C - 5 H2 0.041057 0.084327 10 C - 4 H1 0.038449 0.266927 11 C - 6 C2 0.960699 3.308801 11 C - 3 C1 0.561663 1.704829 11 C - 10 C 0.300850 3.848916 11 C - 7 H3 0.133715 0.958611 11 C - 8 H4 0.122072 0.948231 11 C - 5 H2 0.029865 0.279387 11 C - 12 H 0.024723 0.693579 12 H - 10 C 0.217898 0.967068 12 H - 7 H3 0.059384 0.528809 12 H - 6 C2 0.035765 0.861391 12 H - 8 H4 0.034654 0.395478 12 H - 9 C 0.024867 0.988478 12 H - 11 C 0.024723 0.693579 12 H - 2 F1 0.024046 0.046333 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.651809 2 F1 0.203134 3 C1 3.429108 4 H1 0.977122 5 H2 0.905738 6 C2 2.637873 7 H3 0.666036 8 H4 0.550245 9 C 0.209967 10 C 1.970781 11 C 2.191421 12 H 0.461306 13 C 0.064638 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.97963 11.61776 17.59739 -0.59739 2 F1 3.99755 5.89736 9.89490 -0.89490 3 C1 3.33018 2.38143 5.71161 0.28839 4 H1 0.84875 0.84875 0.15125 5 H2 0.69298 0.69298 0.30702 6 C2 0.89400 1.43765 2.33165 3.66835 7 H3 0.42210 0.42210 0.57790 8 H4 0.32936 0.32936 0.67064 9 C 0.09360 0.01620 0.10980 -0.10980 10 C 1.32822 0.65976 1.98798 -1.98798 11 C 1.52653 2.24805 3.77458 -3.77458 12 H 0.26604 0.26604 -0.26604 13 C 0.00002 0.03284 0.03286 -0.03286 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.97963 1 CL1 2p 1.99998 2.00000 1.99999 1 CL1 3p 1.95322 1.66919 1.99538 2 F1 1s 2.00000 2 F1 2s 1.99755 2 F1 2p 1.98465 1.92104 1.99166 3 C1 1s 1.99986 3 C1 2s 1.33031 3 C1 2p 0.83641 0.48114 1.06387 4 H1 1s 0.84875 5 H2 1s 0.69298 6 C2 1s 0.34365 6 C2 2s 0.55036 6 C2 2p 0.54006 0.13610 0.76149 7 H3 1s 0.42210 8 H4 1s 0.32936 9 C 1s 0.05839 9 C 2s 0.03521 9 C 2p 0.00967 0.00346 0.00307 10 C 1s 0.53674 10 C 2s 0.79148 10 C 2p 0.22711 0.31052 0.12213 11 C 1s 0.65041 11 C 2s 0.87611 11 C 2p 0.37991 0.51418 1.35396 12 H 1s 0.26604 13 C 1s 0.00002 13 C 2s 0.00000 13 C 2p 0.00004 0.03268 0.00012 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -104.641315 CL1 1 2.000 2 1 -25.932061 F1 2 2.000 3 1 -11.236053 C1 3 2.000 4 1 -10.998762 C 11 1.964 (other: 0.036) 5 1 -10.368589 CL1 1 2.000 6 1 -7.835042 CL1 1 2.000 7 1 -7.834812 CL1 1 2.000 8 1 -7.830442 CL1 1 2.000 9 1 -1.157351 F1 2 2.000 10 1 -0.838930 CL1 1 2.000 11 1 -0.729336 C1 3 1.380 H2 5 0.572 C2 6 0.022 (other: 0.026) 12 1 -0.610753 C 10 1.285 C2 6 0.357 H 12 0.132 C1 3 0.048 H2 5 0.042 C 9 0.042 H1 4 0.040 C 11 0.031 (other: 0.023) 13 1 -0.562250 C1 3 1.158 H1 4 0.741 H2 5 0.039 C 11 0.024 (other: 0.038) 14 1 -0.560605 C 11 0.917 C1 3 0.484 C2 6 0.212 C 10 0.164 H4 8 0.078 H3 7 0.072 H2 5 0.031 (other: 0.042) 15 1 -0.523902 C2 6 0.919 C 11 0.755 C 10 0.114 H3 7 0.094 H4 8 0.071 C1 3 0.038 16 1 -0.406918 C2 6 0.772 C 10 0.396 H3 7 0.235 C1 3 0.162 H4 8 0.157 H 12 0.096 C 11 0.071 C 9 0.047 H1 4 0.042 C 13 0.022 17 1 -0.367990 CL1 1 1.601 C1 3 0.372 (other: 0.027) 18 1 -0.330842 F1 2 1.916 C1 3 0.066 19 1 -0.300102 F1 2 1.985 20 1 -0.299280 F1 2 1.992 21 1 -0.296263 CL1 1 1.991 22 1 -0.288564 CL1 1 1.998 Localized orbitals saved to record 2102.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 200.51 500 610 700 702 900 950 970 1003 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 17 56.77 1000 520 4100 1001 1002 700 2100 701 702 1003 BASIS MCVARS EMBED MO BASIS BASIS GEOM RKS GEOM GEOM BASIS 5100 9000 9001 5000 1800 2101 2102 EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) CPU TIMES * 4749.34 1.48 710.11 6.34 27.42 6.77 0.86 234.10 138.30 0.95 743.29 REAL TIME * 5157.60 SEC DISK USED * 23.58 GB SF USED * 376.75 MB GA USED * 3.44 MB (max) 1.93 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 5.00000000 SETTING BASIS = TZVP ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 6.00 3.600185270 -0.038110107 -0.737715064 10 C 6.00 1.315317413 0.238730991 1.009828067 11 H 1.00 3.389756707 -1.763619031 -1.866091320 12 H 1.00 3.609091549 1.530324782 -2.090766528 13 C 6.00 -1.209942505 0.325393831 -0.387365510 14 H 1.00 1.527616805 1.966879863 2.133837166 15 H 1.00 1.304041417 -1.331697559 2.364400761 16 H 1.00 -1.447900598 -1.413148534 -1.487526265 17 H 1.00 -1.224073877 1.912739209 -1.710908900 18 C 6.00 6.134791773 -0.113719939 0.647614812 19 H 1.00 6.129929508 -1.685526099 1.998901272 20 H 1.00 6.344381297 1.609228407 1.780344997 21 C 6.00 8.419854272 -0.378177661 -1.101508130 22 H 1.00 8.213685152 -2.098763849 -2.234330911 23 H 1.00 8.428176626 1.193120163 -2.448943328 24 C 6.00 10.942666994 -0.452099968 0.302354290 25 H 1.00 11.013471253 -2.040872089 1.621706268 26 H 1.00 12.534691334 -0.646103031 -0.999134107 27 H 1.00 11.235415806 1.274867825 1.398399222 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 24-25 2.066373572 24-26 2.065442019 24-27 2.066260902 ( 1.095362024) ( 1.528294406) ( 1.093477804) ( 1.092984847) ( 1.093418181) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 21-24-25 111.09865163 21-24-26 111.67960960 21-24-27 111.11349404 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 25-24-26 107.67980900 25-24-27 107.40220497 26-24-27 107.67081522 NUCLEAR CHARGE: 91 NUMBER OF PRIMITIVE AOS: 664 NUMBER OF SYMMETRY AOS: 613 NUMBER OF CONTRACTIONS: 418 ( 418A ) NUMBER OF CORE ORBITALS: 14 ( 14A ) NUMBER OF VALENCE ORBITALS: 57 ( 57A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 588.22817189 Eigenvalues of metric 1 0.576E-04 0.119E-03 0.280E-03 0.426E-03 0.440E-03 0.453E-03 0.509E-03 0.567E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5419.827 MB (compressed) written to integral file ( 23.0%) Node minimum: 1318.322 MB, node maximum: 1393.295 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 958563112. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 30 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2941859825. AND WROTE 358032429. INTEGRALS IN 1039 RECORDS. CPU TIME: 70.77 SEC, REAL TIME: 84.62 SEC SORT2 READ 1433313689. AND WROTE 3834383806. INTEGRALS IN 21260 RECORDS. CPU TIME: 15.44 SEC, REAL TIME: 60.02 SEC Node minimum: 958563112. Node maximum: 958628791. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.83 500 610 702 700 900 950 970 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 55.97 1000 520 4100 1001 1002 1003 9001 1800 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS CHANGE-E GRID GEOM PROGRAMS * TOTAL INT IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CPU TIMES * 4887.72 138.38 1.48 710.11 6.34 27.42 6.77 0.86 234.10 138.30 0.95 REAL TIME * 5358.86 SEC DISK USED * 23.72 GB SF USED * 376.75 MB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Warning: extending grid record 1800.2 from 1199 to 2211 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 107356 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 1.5 337274 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 46+ 46- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.82E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 46 Molecular orbital dump at record 2100.2 Initial occupancy: 46 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -874.60320520 1997.993778 5.95386 -2.76896 0.63223 0 start 2 0.000D+00 0.488D-02 -865.65746074 1885.743823 -53.36079 25.39018 1.05052 1 diag 3 0.131D+01 0.156D-01 -874.66894964 1955.316189 6.43852 -3.81492 0.34900 2 diag 4 0.131D+01 0.477D-02 -874.99353281 1967.211621 6.12637 -2.47564 0.40313 3 diag 5 0.341D-02 0.118D-02 -875.02295996 1966.626481 5.62075 -1.45998 0.43696 4 diag 6 0.310D-02 0.296D-03 -875.02378629 1966.119229 5.46966 -1.31317 0.40884 5 diag 7 0.666D-03 0.212D-03 -875.02453894 1966.218558 5.44384 -1.37126 0.41161 6 diag 8 0.200D-03 0.502D-04 -875.02458211 1966.254570 5.45044 -1.33270 0.41720 7 diag 9 0.536D-04 0.178D-04 -875.02458638 1966.222167 5.44481 -1.33589 0.41638 8 diag 10 0.194D-04 0.490D-05 -875.02458671 1966.223570 5.44375 -1.33435 0.41575 9 orth 11 0.416D-05 0.158D-05 -875.02458666 1966.218645 5.44373 -1.33284 0.41589 0 orth Final occupancy: 46 !RKS STATE 1.1 Energy -875.024586658476 Nuclear energy 588.22817189 One-electron energy -2380.91095776 Two-electron energy 983.10932259 SCF exchange energy -85.31723647 Factor= 0.2700 Density functional -65.45112337 XC-M06=-65.45112337 Virial quotient -1.00322256 !RKS STATE 1.1 Dipole moment 5.44372584 -1.33283809 0.41588625 Dipole moment /Debye 13.83566472 -3.38751464 1.05700818 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.492857 -24.403150 -10.158870 -10.157930 -10.147023 -10.141851 -10.134517 -10.120385 -10.097726 -10.089329 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -9.363546 -7.071549 -7.066772 -7.066703 -0.829586 -0.733727 -0.693631 -0.660246 -0.626864 -0.592907 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.543834 -0.508251 -0.482687 -0.447415 -0.407762 -0.368921 -0.366853 -0.339580 -0.331324 -0.320301 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.299211 -0.294639 -0.276447 -0.271036 -0.265127 -0.246891 -0.244423 -0.218743 -0.215366 -0.207749 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 -0.169853 -0.126834 -0.125890 -0.088087 -0.086927 -0.082095 0.104963 0.135451 HOMO 46.1 -0.082095 = -2.2339eV LUMO 47.1 0.104963 = 2.8562eV LUMO-HOMO 0.187058 = 5.0901eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 14.83 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 11 60.16 1000 520 4100 1001 1002 1003 9001 1800 700 1800(1) BASIS MCVARS EMBED MO BASIS BASIS BASIS CHANGE-E GRID GEOM GRID 2100 RKS PROGRAMS * TOTAL KS INT IBBA CCSD(T) HF KS INT IBBA KS INT CPU TIMES * 5133.17 245.45 138.38 1.48 710.11 6.34 27.42 6.77 0.86 234.10 138.30 REAL TIME * 5614.85 SEC DISK USED * 23.72 GB SF USED * 376.75 MB GA USED * 3.44 MB (max) 3.44 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(5) = -875.02458666 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RKS/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RKS/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Number of core orbitals: 14 ( 14 ) Number of closed-shell orbitals: 32 ( 32 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 71 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: 46 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 24 iter; Final gradient 0.81E-06 Iterative localization: IB/PM, 16 iter; Final gradient 0.55E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.588945 0.635487 1 CL1 - 2 F1 0.058359 0.020172 2 F1 - 3 C1 0.201662 0.185484 2 F1 - 1 CL1 0.058359 0.020172 3 C1 - 6 C2 0.968034 1.063601 3 C1 - 5 H2 0.931285 0.977753 3 C1 - 4 H1 0.922334 0.971094 3 C1 - 1 CL1 0.588945 0.635487 3 C1 - 2 F1 0.201662 0.185484 4 H1 - 3 C1 0.922334 0.971094 5 H2 - 3 C1 0.931285 0.977753 6 C2 - 3 C1 0.968034 1.063601 6 C2 - 13 C 0.957186 1.022628 6 C2 - 8 H4 0.927205 0.959218 6 C2 - 7 H3 0.918453 0.956513 7 H3 - 6 C2 0.918453 0.956513 8 H4 - 6 C2 0.927205 0.959218 9 C - 10 C 0.957527 1.021693 9 C - 18 C 0.957309 1.021457 9 C - 12 H 0.936362 0.964327 9 C - 11 H 0.936351 0.963887 10 C - 13 C 0.957951 1.023406 10 C - 9 C 0.957527 1.021693 10 C - 15 H 0.936127 0.962840 10 C - 14 H 0.936072 0.963392 11 H - 9 C 0.936351 0.963887 12 H - 9 C 0.936362 0.964327 13 C - 10 C 0.957951 1.023406 13 C - 6 C2 0.957186 1.022628 13 C - 16 H 0.934137 0.960548 13 C - 17 H 0.932540 0.961969 14 H - 10 C 0.936072 0.963392 15 H - 10 C 0.936127 0.962840 16 H - 13 C 0.934137 0.960548 17 H - 13 C 0.932540 0.961969 18 C - 9 C 0.957309 1.021457 18 C - 21 C 0.956420 1.019462 18 C - 19 H 0.936236 0.963706 18 C - 20 H 0.936232 0.963871 19 H - 18 C 0.936236 0.963706 20 H - 18 C 0.936232 0.963871 21 C - 24 C 0.969470 1.033663 21 C - 18 C 0.956420 1.019462 21 C - 22 H 0.938518 0.967236 21 C - 23 H 0.938498 0.967372 22 H - 21 C 0.938518 0.967236 23 H - 21 C 0.938498 0.967372 24 C - 21 C 0.969470 1.033663 24 C - 26 H 0.956106 0.984936 24 C - 25 H 0.952869 0.979792 24 C - 27 H 0.952847 0.979861 25 H - 24 C 0.952869 0.979792 26 H - 24 C 0.956106 0.984936 27 H - 24 C 0.952847 0.979861 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.708668 2 F1 0.305529 3 C1 3.663703 4 H1 0.983437 5 H2 0.985261 6 C2 3.869777 7 H3 0.993324 8 H4 0.998946 9 C 3.875267 10 C 3.874935 11 H 0.999253 12 H 0.999002 13 C 3.873935 14 H 0.999185 15 H 0.999555 16 H 0.999054 17 H 0.996580 18 C 3.874915 19 H 0.999328 20 H 0.999228 21 C 3.876632 22 H 0.998959 23 H 0.998869 24 C 3.876012 25 H 0.998795 26 H 0.998578 27 H 0.998758 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.98122 11.56663 17.54785 -0.54785 2 F1 3.99796 5.83883 9.83679 -0.83679 3 C1 3.38952 2.51724 5.90676 0.09324 4 H1 0.87130 0.87130 0.12870 5 H2 0.87860 0.87860 0.12140 6 C2 3.31265 2.73483 6.04748 -0.04748 7 H3 0.91829 0.91829 0.08171 8 H4 0.96754 0.96754 0.03246 9 C 3.31720 2.74526 6.06246 -0.06246 10 C 3.31692 2.74312 6.06005 -0.06005 11 H 0.97267 0.97267 0.02733 12 H 0.96842 0.96842 0.03158 13 C 3.31744 2.75488 6.07232 -0.07232 14 H 0.97145 0.97145 0.02855 15 H 0.97891 0.97891 0.02109 16 H 0.96924 0.96924 0.03076 17 H 0.94152 0.94152 0.05848 18 C 3.31951 2.74678 6.06629 -0.06629 19 H 0.97408 0.97408 0.02592 20 H 0.97222 0.97222 0.02778 21 C 3.31703 2.74829 6.06531 -0.06531 22 H 0.96773 0.96773 0.03227 23 H 0.96636 0.96636 0.03364 24 C 3.32999 2.79403 6.12403 -0.12403 25 H 0.96528 0.96528 0.03472 26 H 0.96230 0.96230 0.03770 27 H 0.96475 0.96475 0.03525 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.98122 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.95689 1.61402 1.99573 2 F1 1s 2.00000 2 F1 2s 1.99797 2 F1 2p 1.98802 1.86314 1.98767 3 C1 1s 1.99998 3 C1 2s 1.38954 3 C1 2p 0.93086 0.60080 0.98557 4 H1 1s 0.87130 5 H2 1s 0.87860 6 C2 1s 1.99999 6 C2 2s 1.31266 6 C2 2p 0.87499 0.95909 0.90075 7 H3 1s 0.91829 8 H4 1s 0.96754 9 C 1s 1.99999 9 C 2s 1.31721 9 C 2p 0.90090 0.93689 0.90747 10 C 1s 1.99999 10 C 2s 1.31693 10 C 2p 0.91113 0.93200 0.89999 11 H 1s 0.97267 12 H 1s 0.96842 13 C 1s 1.99999 13 C 2s 1.31745 13 C 2p 0.89112 0.94851 0.91524 14 H 1s 0.97145 15 H 1s 0.97891 16 H 1s 0.96924 17 H 1s 0.94152 18 C 1s 1.99999 18 C 2s 1.31952 18 C 2p 0.90944 0.93444 0.90289 19 H 1s 0.97408 20 H 1s 0.97222 21 C 1s 1.99999 21 C 2s 1.31704 21 C 2p 0.89881 0.93800 0.91148 22 H 1s 0.96773 23 H 1s 0.96636 24 C 1s 1.99999 24 C 2s 1.33000 24 C 2p 0.92144 0.94245 0.93014 25 H 1s 0.96528 26 H 1s 0.96230 27 H 1s 0.96475 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -101.492797 CL1 1 2.000 2 1 -24.400143 F1 2 2.000 3 1 -10.157251 C 24 2.000 4 1 -10.156369 C 21 2.000 5 1 -10.145448 C 18 2.000 6 1 -10.140338 C1 3 2.000 7 1 -10.132951 C 9 2.000 8 1 -10.118824 C 10 2.000 9 1 -10.096122 C 13 2.000 10 1 -10.087797 C2 6 2.000 11 1 -9.363351 CL1 1 2.000 12 1 -7.071538 CL1 1 2.000 13 1 -7.066759 CL1 1 2.000 14 1 -7.066700 CL1 1 2.000 15 1 -0.807140 F1 2 2.000 16 1 -0.579073 CL1 1 2.000 17 1 -0.436276 C 24 0.999 C 21 0.972 (other: 0.029) 18 1 -0.429626 C 21 1.000 C 18 0.966 (other: 0.034) 19 1 -0.419879 C 18 1.016 C 9 0.950 (other: 0.034) 20 1 -0.415479 C 24 1.037 H 26 0.949 21 1 -0.413965 C 24 1.034 H 27 0.951 22 1 -0.413956 C 24 1.034 H 25 0.951 23 1 -0.406993 C 21 1.029 H 23 0.949 (other: 0.022) 24 1 -0.406720 C 21 1.027 H 22 0.950 (other: 0.023) 25 1 -0.406596 C 9 1.020 C 10 0.947 (other: 0.034) 26 1 -0.396435 C 18 1.022 H 20 0.954 (other: 0.024) 27 1 -0.396185 C 18 1.020 H 19 0.957 (other: 0.024) 28 1 -0.390052 C 10 1.033 C 13 0.932 (other: 0.035) 29 1 -0.384591 C 9 1.027 H 12 0.950 (other: 0.023) 30 1 -0.383886 C 9 1.021 H 11 0.955 (other: 0.024) 31 1 -0.382753 C1 3 1.171 H1 4 0.821 32 1 -0.376493 C1 3 1.001 C2 6 0.941 H1 4 0.024 (other: 0.035) 33 1 -0.369188 C 10 1.023 H 14 0.953 (other: 0.024) 34 1 -0.369019 C 13 1.007 C2 6 0.954 (other: 0.039) 35 1 -0.367968 C 10 1.013 H 15 0.963 (other: 0.025) 36 1 -0.367802 C1 3 1.133 H2 5 0.849 37 1 -0.351581 C 13 1.063 H 17 0.916 (other: 0.021) 38 1 -0.349578 C2 6 1.089 H3 7 0.879 C1 3 0.022 39 1 -0.347763 C 13 1.025 H 16 0.951 (other: 0.024) 40 1 -0.342362 C2 6 1.023 H4 8 0.944 (other: 0.033) 41 1 -0.203585 CL1 1 1.543 C1 3 0.425 (other: 0.032) 42 1 -0.134310 CL1 1 1.993 43 1 -0.132715 CL1 1 1.998 44 1 -0.114987 F1 2 1.852 C1 3 0.127 (other: 0.021) 45 1 -0.098827 F1 2 1.987 46 1 -0.093242 F1 2 1.993 Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 14.83 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 11 61.57 1000 520 4100 1001 1002 1003 9001 1800 700 1800(1) BASIS MCVARS EMBED MO BASIS BASIS BASIS CHANGE-E GRID GEOM GRID 2100 RKS PROGRAMS * TOTAL IBBA KS INT IBBA CCSD(T) HF KS INT IBBA KS CPU TIMES * 5134.04 0.87 245.45 138.38 1.48 710.11 6.34 27.42 6.77 0.86 234.10 REAL TIME * 5616.38 SEC DISK USED * 23.72 GB SF USED * 376.75 MB GA USED * 3.44 MB (max) 3.44 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=RKS/LOCAL(IBO) (state 1.1) Mulliken population on active atoms 1- 10 2.000004 1.999921 0.000000 0.000000 0.000000 2.001094 0.000021 0.000391 0.003427 2.010018 11- 20 2.000190 2.000038 2.000037 2.000003 2.003538 2.001016 0.000019 0.000032 0.000434 0.000000 21- 30 0.000001 0.000001 0.000004 0.000006 0.001056 0.000007 0.000009 0.009186 0.000218 0.000072 31- 40 1.988787 2.006542 0.003704 0.910054 0.001588 1.997470 0.042043 2.028128 0.031821 2.058115 41- 46 1.994564 1.991880 1.997416 2.001828 1.994639 1.990903 Total population of LMOs on active atoms = 43.0702 Atoms in active region: C1 H1 H2 F1 CL1 C2 H3 H4 MOs in active region: 34.1 31.1 46.1 42.1 41.1 45.1 43.1 36.1 2.1 14.1 1.1 13.1 12.1 11.1 16.1 6.1 44.1 15.1 32.1 10.1 38.1 40.1 Total number of electrons: 92.0000 Number of frozen electrons: 48.0000 Number of active electrons: 44.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: XC-M06 Factor: 1.0000 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 =154 Number of functions on enviorment atoms =264 Mulliken net orbital population of ALL AOs = 26.76230582 Mulliken net orbital population of active AOs = 25.44346720 Mulliken net opbital population on environment AOs = 1.31883861 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 159 190 231 232 233 234 161-167 236 237 239 240 242 280 288 Keeping basis centres : 1 [CL] 2 [F] 3 [C] 4 [H] 5 [H] 6 [C] 7 [H] 8 [H] 9 [C] 10 [C] 13 [C] 17 [H] 18 [C] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 159 190 231 232 233 234 161-170 235 236 237 238 239 240 241 242 280 288 Number of functions is being trimmed from 418 to 170 Trimmed basis set is: Basis set: RE-BASIS Basis size: 170 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 0.095164 1.000000 10 s 0.095164 1.000000 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 12 s 0.103072 1.000000 13 s 0.095164 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 418 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 13575.349682 0.000606 9 s 2035.233368 0.004698 9 s 463.225624 0.024332 9 s 131.200196 0.097400 9 s 42.853016 0.301956 9 s 15.584186 0.662336 9 s 6.206714 0.655953 9 s 2.576490 0.375856 9 s 0.576963 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 34.697232 0.011327 9 p 7.958262 0.076170 9 p 2.378083 0.301923 9 p 0.814332 0.727850 9 p 0.288875 1.000000 9 p 0.100568 1.000000 9 d 1.097000 0.577350 9 d 0.318000 0.577350 9 f 0.761000 0.258199 10 s 13575.349682 0.000606 10 s 2035.233368 0.004698 10 s 463.225624 0.024332 10 s 131.200196 0.097400 10 s 42.853016 0.301956 10 s 15.584186 0.662336 10 s 6.206714 0.655953 10 s 2.576490 0.375856 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 10 d 1.097000 0.577350 10 d 0.318000 0.577350 10 f 0.761000 0.258199 11 s 34.061341 0.025439 11 s 5.123575 0.190086 11 s 1.164663 0.852441 11 s 0.327230 1.000000 11 s 0.103072 1.000000 11 p 0.800000 1.000000 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 34.061341 0.025439 14 s 5.123575 0.190086 14 s 1.164663 0.852441 14 s 0.327230 1.000000 14 s 0.103072 1.000000 14 p 0.800000 1.000000 15 s 34.061341 0.025439 15 s 5.123575 0.190086 15 s 1.164663 0.852441 15 s 0.327230 1.000000 15 s 0.103072 1.000000 15 p 0.800000 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 16 p 0.800000 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 17 p 0.800000 1.000000 18 s 13575.349682 0.000606 18 s 2035.233368 0.004698 18 s 463.225624 0.024332 18 s 131.200196 0.097400 18 s 42.853016 0.301956 18 s 15.584186 0.662336 18 s 6.206714 0.655953 18 s 2.576490 0.375856 18 s 0.576963 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 34.697232 0.011327 18 p 7.958262 0.076170 18 p 2.378083 0.301923 18 p 0.814332 0.727850 18 p 0.288875 1.000000 18 p 0.100568 1.000000 18 d 1.097000 0.577350 18 d 0.318000 0.577350 18 f 0.761000 0.258199 19 s 34.061341 0.025439 19 s 5.123575 0.190086 19 s 1.164663 0.852441 19 s 0.327230 1.000000 19 s 0.103072 1.000000 19 p 0.800000 1.000000 20 s 34.061341 0.025439 20 s 5.123575 0.190086 20 s 1.164663 0.852441 20 s 0.327230 1.000000 20 s 0.103072 1.000000 20 p 0.800000 1.000000 21 s 13575.349682 0.000606 21 s 2035.233368 0.004698 21 s 463.225624 0.024332 21 s 131.200196 0.097400 21 s 42.853016 0.301956 21 s 15.584186 0.662336 21 s 6.206714 0.655953 21 s 2.576490 0.375856 21 s 0.576963 1.000000 21 s 0.229728 1.000000 21 s 0.095164 1.000000 21 p 34.697232 0.011327 21 p 7.958262 0.076170 21 p 2.378083 0.301923 21 p 0.814332 0.727850 21 p 0.288875 1.000000 21 p 0.100568 1.000000 21 d 1.097000 0.577350 21 d 0.318000 0.577350 21 f 0.761000 0.258199 22 s 34.061341 0.025439 22 s 5.123575 0.190086 22 s 1.164663 0.852441 22 s 0.327230 1.000000 22 s 0.103072 1.000000 22 p 0.800000 1.000000 23 s 34.061341 0.025439 23 s 5.123575 0.190086 23 s 1.164663 0.852441 23 s 0.327230 1.000000 23 s 0.103072 1.000000 23 p 0.800000 1.000000 24 s 13575.349682 0.000606 24 s 2035.233368 0.004698 24 s 463.225624 0.024332 24 s 131.200196 0.097400 24 s 42.853016 0.301956 24 s 15.584186 0.662336 24 s 6.206714 0.655953 24 s 2.576490 0.375856 24 s 0.576963 1.000000 24 s 0.229728 1.000000 24 s 0.095164 1.000000 24 p 34.697232 0.011327 24 p 7.958262 0.076170 24 p 2.378083 0.301923 24 p 0.814332 0.727850 24 p 0.288875 1.000000 24 p 0.100568 1.000000 24 d 1.097000 0.577350 24 d 0.318000 0.577350 24 f 0.761000 0.258199 25 s 34.061341 0.025439 25 s 5.123575 0.190086 25 s 1.164663 0.852441 25 s 0.327230 1.000000 25 s 0.103072 1.000000 25 p 0.800000 1.000000 26 s 34.061341 0.025439 26 s 5.123575 0.190086 26 s 1.164663 0.852441 26 s 0.327230 1.000000 26 s 0.103072 1.000000 26 p 0.800000 1.000000 27 s 34.061341 0.025439 27 s 5.123575 0.190086 27 s 1.164663 0.852441 27 s 0.327230 1.000000 27 s 0.103072 1.000000 27 p 0.800000 1.000000 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 C 0.00 -1.209942505 0.325393831 -0.387365510 12 H 0.00 -1.224073877 1.912739209 -1.710908900 13 C 0.00 6.134791773 -0.113719939 0.647614812 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-11 2.882355609 9-10 2.889838942 9-13 2.889478471 10-11 2.887316746 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.529046159) ( 1.527902222) 11-12 2.066792721 ( 1.093699608) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-11 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-11-10 113.36307275 6-11-12 107.06590513 7- 6- 8 109.11885369 7- 6-11 109.12904627 8- 6-11 110.42089120 9-10-11 113.68812808 10- 9-13 113.96204739 10-11-12 109.81104211 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 279 NUMBER OF SYMMETRY AOS: 258 NUMBER OF CONTRACTIONS: 170 ( 170A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.287E-03 0.638E-03 0.952E-03 0.258E-02 0.454E-02 0.505E-02 0.552E-02 0.612E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 365.953 MB (compressed) written to integral file ( 38.7%) Node minimum: 86.770 MB, node maximum: 95.945 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 26404644. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 118294900. AND WROTE 21516383. INTEGRALS IN 62 RECORDS. CPU TIME: 3.33 SEC, REAL TIME: 4.24 SEC SORT2 READ 86168987. AND WROTE 105640380. INTEGRALS IN 1464 RECORDS. CPU TIME: 0.93 SEC, REAL TIME: 1.93 SEC Node minimum: 26404644. Node maximum: 26415546. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Use fine grid record 1800.2 for energy threshold 1.0D-06 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 60180 points in CPU time 0.8 Computed new grid on record 1800.1 in CPU time 0.1 Created sensible starting orbitals ekern(old,new): -86.901563167720951 139.01966210987209 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 CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 C 0.00 -1.209942505 0.325393831 -0.387365510 12 H 0.00 -1.224073877 1.912739209 -1.710908900 13 C 0.00 6.134791773 -0.113719939 0.647614812 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-11 2.882355609 9-10 2.889838942 9-13 2.889478471 10-11 2.887316746 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.529046159) ( 1.527902222) 11-12 2.066792721 ( 1.093699608) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-11 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-11-10 113.36307275 6-11-12 107.06590513 7- 6- 8 109.11885369 7- 6-11 109.12904627 8- 6-11 110.42089120 9-10-11 113.68812808 10- 9-13 113.96204739 10-11-12 109.81104211 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 279 NUMBER OF SYMMETRY AOS: 258 NUMBER OF CONTRACTIONS: 170 ( 170A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.287E-03 0.638E-03 0.952E-03 0.258E-02 0.454E-02 0.505E-02 0.552E-02 0.612E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 366.215 MB (compressed) written to integral file ( 38.7%) Node minimum: 88.080 MB, node maximum: 95.158 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 26404644. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 118294900. AND WROTE 21516383. INTEGRALS IN 62 RECORDS. CPU TIME: 3.33 SEC, REAL TIME: 3.98 SEC SORT2 READ 86168987. AND WROTE 105640380. INTEGRALS IN 1396 RECORDS. CPU TIME: 0.91 SEC, REAL TIME: 1.50 SEC Node minimum: 26404644. Node maximum: 26415546. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.53 500 610 700 702 900 950 970 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 67.82 1000 520 4100 1001 1002 1003 700 2100 701 702 BASIS MCVARS EMBED MO BASIS BASIS BASIS GEOM RKS GEOM GEOM 1004 5100 9000 9001 5000 BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA KS INT IBBA CCSD(T) HF KS INT IBBA CPU TIMES * 5197.38 7.79 0.87 245.45 138.38 1.48 710.11 6.34 27.42 6.77 0.86 REAL TIME * 5693.66 SEC DISK USED * 23.72 GB SF USED * 376.75 MB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 60180 points in CPU time 0.8 Computed new grid on record 1800.1 in CPU time 0.9 139441 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 22+ 22- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 22 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 -825.18776200 817.109542 -51.20974 3.28800 -14.10977 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 60180 points in CPU time 0.8 Computed new grid on record 1800.1 in CPU time 0.1 2 0.000D+00 0.106D+00 -837.56990940 1047.337790 40.81547 14.06599 13.70671 1 diag 3 0.307D+01 0.941D-01 -854.94234762 869.244976 5.33450 -40.36378 -3.54281 2 diag 4 0.668D+00 0.528D-01 -799.99675689 1030.178967 44.65961 93.03626 6.54586 3 diag 5 0.584D+00 0.104D+00 -864.24215446 899.830772 19.47673 21.98222 2.69373 4 diag 6 0.536D+00 0.491D-01 -872.74567168 876.756772 8.06861 6.07056 0.14899 5 diag 7 0.620D+00 0.193D-01 -873.40028215 872.758485 6.97812 -1.12210 -0.11951 6 diag 8 0.273D+00 0.149D-01 -873.88105653 874.085845 7.88426 -2.43027 0.10811 7 orth 9 0.125D+00 0.457D-02 -873.92185339 869.179749 6.91390 -2.12823 -0.06942 8 diag 10 0.811D-01 0.200D-02 -873.93353450 869.153880 6.79199 -2.03956 -0.13176 9 diag 11 0.382D-01 0.565D-03 -873.93429842 869.618095 6.86553 -2.05368 -0.12728 9 diag 12 0.122D-01 0.153D-03 -873.93462415 869.618179 6.86974 -2.05516 -0.12317 9 diag 13 0.357D-02 0.284D-04 -873.93449827 869.634508 6.87017 -2.05725 -0.12508 9 diag 14 0.757D-03 0.891D-05 -873.93448152 869.627991 6.86851 -2.05945 -0.12562 9 diag 15 0.372D-03 0.324D-05 -873.93446923 869.631490 6.86862 -2.05886 -0.12569 9 diag 16 0.112D-03 0.102D-05 -873.93446759 869.630468 6.86870 -2.05855 -0.12566 9 diag 17 0.332D-04 0.633D-06 -873.93446537 869.630887 6.86861 -2.05872 -0.12569 9 fixocc 18 0.847D-05 0.136D-06 -873.93446585 869.630734 6.86861 -2.05871 -0.12569 9 orth 19 0.324D-05 0.359D-07 -873.93446575 869.630790 6.86861 -2.05870 -0.12569 0 orth Final occupancy: 22 !RKS STATE 1.1 Energy -873.934465746504 Nuclear energy -86.90156317 One-electron energy -1183.98918891 Two-electron energy 434.81539482 Projector correction 0.1565E+00 SCF exchange energy -49.70061489 Factor= 0.2700 Density functional -38.01562294 XC-M06=-38.01562294 Virial quotient -1.36786875 !RKS STATE 1.1 Dipole moment 6.86860786 -2.05869675 -0.12568870 Dipole moment /Debye 17.45711636 -5.23234249 -0.31944788 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.516814 -24.417952 -10.246047 -10.192494 -9.387464 -7.095729 -7.090568 -7.090478 -0.845409 -0.691106 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.623524 -0.495056 -0.345199 -0.300173 -0.293599 -0.201581 -0.150646 -0.148992 -0.103356 -0.102433 21.1 22.1 23.1 24.1 -0.098815 -0.005408 0.149646 0.206137 HOMO 22.1 -0.005408 = -0.1472eV LUMO 23.1 0.149646 = 4.0721eV LUMO-HOMO 0.155055 = 4.2193eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.53 500 610 700 702 900 950 970 1004 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 17 68.52 1000 520 4100 1001 1002 1003 700 2100 701 702 BASIS MCVARS EMBED MO BASIS BASIS BASIS GEOM RKS GEOM GEOM 1004 5100 9000 9001 5000 1800 2101 BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS PROGRAMS * TOTAL KS INT IBBA KS INT IBBA CCSD(T) HF KS INT CPU TIMES * 5227.36 29.98 7.79 0.87 245.45 138.38 1.48 710.11 6.34 27.42 6.77 REAL TIME * 5725.27 SEC DISK USED * 23.72 GB SF USED * 376.75 MB GA USED * 3.44 MB (max) 1.93 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(5) = -873.93446575 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 22+ 22- 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 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -872.20029167 797.067892 6.86861 -2.05870 -0.12569 0 start 2 0.000D+00 0.611D-02 -872.22563053 795.778038 6.77935 -2.16905 -0.08403 1 diag 3 0.596D-01 0.837D-03 -872.22343556 796.246824 6.78090 -2.19620 -0.05000 2 diag 4 0.176D-01 0.304D-03 -872.22382010 796.195488 6.78669 -2.17472 -0.04470 3 diag 5 0.240D-02 0.130D-03 -872.22348068 796.130867 6.78672 -2.17461 -0.03889 4 diag 6 0.230D-02 0.395D-04 -872.22332146 796.167979 6.78733 -2.17584 -0.03607 5 diag 7 0.931D-03 0.144D-04 -872.22327664 796.162376 6.78806 -2.17388 -0.03517 6 diag 8 0.384D-03 0.472D-05 -872.22326088 796.160646 6.78799 -2.17415 -0.03489 7 orth 9 0.151D-03 0.149D-05 -872.22325577 796.161458 6.78800 -2.17401 -0.03485 8 diag 10 0.479D-04 0.505D-06 -872.22325348 796.161357 6.78796 -2.17400 -0.03486 9 diag 11 0.169D-04 0.174D-06 -872.22325287 796.161378 6.78795 -2.17400 -0.03486 9 diag 12 0.558D-05 0.422D-07 -872.22325247 796.161359 6.78794 -2.17400 -0.03487 9 diag 13 0.120D-05 0.114D-07 -872.22325263 796.161364 6.78794 -2.17400 -0.03487 9 diag 14 0.405D-06 0.266D-08 -872.22325264 796.161363 6.78794 -2.17400 -0.03487 9 diag 15 0.903D-07 0.107D-08 -872.22325228 796.161363 6.78794 -2.17400 -0.03487 0 orth Final occupancy: 22 !RHF STATE 1.1 Energy -872.223252276271 Nuclear energy -86.90156317 One-electron energy -1183.58145328 Two-electron energy 398.08068153 Projector correction 0.1791E+00 Virial quotient -1.36580293 !RHF STATE 1.1 Dipole moment 6.78794405 -2.17399942 -0.03486617 Dipole moment /Debye 17.25210285 -5.52539345 -0.08861517 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -104.632465 -25.915286 -11.237012 -11.213981 -10.360619 -7.827181 -7.826535 -7.826503 -1.179985 -0.951357 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.859049 -0.710353 -0.520339 -0.446786 -0.442107 -0.325182 -0.283514 -0.279110 -0.272463 -0.270761 21.1 22.1 23.1 24.1 -0.251112 -0.078345 0.307081 0.315945 HOMO 22.1 -0.078345 = -2.1319eV LUMO 23.1 0.307081 = 8.3561eV LUMO-HOMO 0.385426 = 10.4880eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.53 500 610 700 702 900 950 970 1004 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 18 69.80 1000 520 4100 1001 1002 1003 700 2100 701 702 BASIS MCVARS EMBED MO BASIS BASIS BASIS GEOM RKS GEOM GEOM 1004 5100 9000 9001 5000 1800 2101 2102 BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL HF KS INT IBBA KS INT IBBA CCSD(T) HF KS CPU TIMES * 5235.16 7.78 29.98 7.79 0.87 245.45 138.38 1.48 710.11 6.34 27.42 REAL TIME * 5734.29 SEC DISK USED * 23.72 GB SF USED * 376.75 MB GA USED * 3.44 MB (max) 1.93 MB (current) ********************************************************************************************************************************** 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: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Number of external orbitals: 148 ( 148 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 14 Number of N-2 electron functions: 105 Number of singly external CSFs: 2072 Number of doubly external CSFs: 2147628 Total number of CSFs: 2149701 Length of J-op integral file: 0.00 MB Length of K-op integral file: 2.00 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 59.34 Mwords without degradation in triples Integral transformation finished. Total CPU: 22.22 sec, npass= 1 Memory used: 42.72 MW Reference energy: -872.40233521 MP2 singlet pair energy: -0.48195805 MP2 triplet pair energy: -0.27546828 MP2 correlation energy: -0.75742633 MP2 total energy: -873.15976154 SCS-MP2 correlation energy: -0.74975214 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -873.15208735 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.23726326 -0.79664435 -873.19897956 -0.03921802 -0.01735148 0.64D-02 0.39D-02 1 1 46.46 24.44 2 1.25430730 -0.79803631 -873.20037152 -0.00139196 -0.01825693 0.20D-03 0.84D-03 2 2 71.16 24.88 3 1.26225664 -0.79856788 -873.20090309 -0.00053157 -0.00343202 0.27D-03 0.62D-04 3 3 95.85 25.15 4 1.26591830 -0.79852068 -873.20085589 0.00004720 -0.00118149 0.71D-04 0.12D-04 4 4 120.71 25.28 5 1.26874860 -0.79846611 -873.20080131 0.00005457 -0.00058742 0.15D-04 0.30D-05 5 5 145.75 25.42 6 1.27008639 -0.79845674 -873.20079195 0.00000936 -0.00013082 0.46D-05 0.72D-06 6 6 170.81 25.55 7 1.27071628 -0.79843930 -873.20077451 0.00001744 -0.00003914 0.15D-05 0.28D-06 6 1 195.91 25.61 8 1.27098425 -0.79843429 -873.20076950 0.00000500 -0.00002990 0.73D-06 0.11D-06 6 2 220.57 25.62 9 1.27109036 -0.79844110 -873.20077631 -0.00000681 0.00001026 0.26D-06 0.44D-07 6 3 245.31 25.61 10 1.27125420 -0.79843719 -873.20077240 0.00000391 -0.00001792 0.82D-07 0.11D-07 6 4 270.18 25.61 11 1.27126389 -0.79843978 -873.20077499 -0.00000259 0.00000353 0.23D-07 0.58D-08 6 6 295.17 25.60 12 1.27129833 -0.79843891 -873.20077412 0.00000087 -0.00000244 0.87D-08 0.14D-08 6 5 320.15 25.59 13 1.27129794 -0.79843941 -873.20077462 -0.00000050 0.00000196 0.92D-09 0.36D-09 6 1 345.27 25.61 Norm of t1 vector: 0.12988572 S-energy: 0.00000029 T1 diagnostic: 0.01735671 D1 diagnostic: 0.07681350 Total CPU time for triples: 386.05 sec RESULTS ======= Reference energy -872.402335208058 CCSD singlet pair energy -0.542819544128 CCSD triplet pair energy -0.255620156091 CCSD correlation energy -0.798439413927 Triples (T) contribution -0.028556864274 Total correlation energy -0.826996278201 CCSD total energy -873.200774621985 CCSD[T] energy -873.231301650238 CCSD-T energy -873.228649838982 !CCSD(T) total energy -873.229331486259 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 22.53 1.21 23.74 24.06 CCSD iterations 322.79 5.63 328.42 333.19 Triples 386.05 4.09 390.14 390.37 Program statistics: Available memory in ccsd: 499999116 Min. memory needed in ccsd: 5602039 Max. memory used in ccsd: 7512591 Max. memory used in cckext: 6415509 (13 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 228.39 500 610 700 702 900 950 970 1004 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 18 69.80 1000 520 4100 1001 1002 1003 700 2100 701 702 BASIS MCVARS EMBED MO BASIS BASIS BASIS GEOM RKS GEOM GEOM 1004 5100 9000 9001 5000 1800 2101 2102 BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) HF CPU TIMES * 5966.72 731.56 7.78 29.98 7.79 0.87 245.45 138.38 1.48 710.11 6.34 REAL TIME * 6482.44 SEC DISK USED * 23.79 GB SF USED * 423.43 MB GA USED * 3.44 MB (max) 1.93 MB (current) ********************************************************************************************************************************** SETTING FINAL(5) = -873.22933149 AU SETTING CORRECT(5) = -1.09012091 AU SETTING FINAL_CORRECT(5) = -874.31945240 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2102.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2102.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 49 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: 22 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization:1404 iter; Final gradient 0.99E-06 Iterative localization: IB/PM, 12 iter; Final gradient 0.59E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.576925 0.786938 1 CL1 - 2 F1 0.024949 0.008053 2 F1 - 3 C1 0.112783 0.129849 2 F1 - 1 CL1 0.024949 0.008053 3 C1 - 4 H1 0.898734 0.938082 3 C1 - 5 H2 0.870363 0.947850 3 C1 - 6 C2 0.700600 1.537800 3 C1 - 1 CL1 0.576925 0.786938 3 C1 - 11 C 0.227864 1.662927 3 C1 - 2 F1 0.112783 0.129849 3 C1 - 10 C 0.059752 1.479730 4 H1 - 3 C1 0.898734 0.938082 4 H1 - 6 C2 0.027914 0.332402 5 H2 - 3 C1 0.870363 0.947850 5 H2 - 11 C 0.041148 0.317587 6 C2 - 8 H4 0.854786 0.973296 6 C2 - 7 H3 0.827900 0.941711 6 C2 - 3 C1 0.700600 1.537800 6 C2 - 11 C 0.411111 2.864303 6 C2 - 10 C 0.258134 3.187582 6 C2 - 4 H1 0.027914 0.332402 6 C2 - 9 C 0.020953 2.344846 7 H3 - 6 C2 0.827900 0.941711 7 H3 - 11 C 0.064902 0.387264 7 H3 - 10 C 0.053641 0.977372 8 H4 - 6 C2 0.854786 0.973296 8 H4 - 11 C 0.053882 0.513120 8 H4 - 10 C 0.047235 0.979141 9 C - 10 C 0.252332 3.718045 9 C - 11 C 0.084844 2.335669 9 C - 6 C2 0.020953 2.344846 10 C - 11 C 0.456712 3.290787 10 C - 6 C2 0.258134 3.187582 10 C - 9 C 0.252332 3.718045 10 C - 3 C1 0.059752 1.479730 10 C - 7 H3 0.053641 0.977372 10 C - 8 H4 0.047235 0.979141 11 C - 10 C 0.456712 3.290787 11 C - 6 C2 0.411111 2.864303 11 C - 3 C1 0.227864 1.662927 11 C - 9 C 0.084844 2.335669 11 C - 7 H3 0.064902 0.387264 11 C - 8 H4 0.053882 0.513120 11 C - 5 H2 0.041148 0.317587 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.645799 2 F1 0.177964 3 C1 3.480503 4 H1 0.973730 5 H2 0.944540 6 C2 3.120883 7 H3 0.989767 8 H4 0.991688 9 C 0.391604 10 C 1.181580 11 C 1.378159 12 H 0.020870 13 C 0.024449 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.97882 11.62135 17.60017 -0.60017 2 F1 3.99770 5.91042 9.90812 -0.90812 3 C1 3.36350 2.37877 5.74227 0.25773 4 H1 0.83792 0.83792 0.16208 5 H2 0.76450 0.76450 0.23550 6 C2 2.40745 2.39399 4.80144 1.19856 7 H3 0.89884 0.89884 0.10116 8 H4 0.90883 0.90883 0.09117 9 C 0.03797 0.18084 0.21880 -0.21880 10 C 0.74147 0.62287 1.36434 -1.36434 11 C 0.14180 0.79017 0.93197 -0.93197 12 H 0.01049 0.01049 -0.01049 13 C 0.00823 0.00406 0.01230 -0.01230 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.97882 1 CL1 2p 1.99999 2.00000 2.00000 1 CL1 3p 1.95808 1.66790 1.99539 2 F1 1s 2.00000 2 F1 2s 1.99770 2 F1 2p 1.98866 1.92876 1.99300 3 C1 1s 1.99995 3 C1 2s 1.36355 3 C1 2p 0.86282 0.46501 1.05095 4 H1 1s 0.83792 5 H2 1s 0.76450 6 C2 1s 1.81305 6 C2 2s 0.59440 6 C2 2p 0.65784 0.96205 0.77410 7 H3 1s 0.89884 8 H4 1s 0.90883 9 C 1s 0.01609 9 C 2s 0.02188 9 C 2p 0.00132 0.11860 0.06092 10 C 1s 0.43539 10 C 2s 0.30609 10 C 2p 0.23405 0.03351 0.35530 11 C 1s 0.03733 11 C 2s 0.10447 11 C 2p 0.53707 0.23144 0.02166 12 H 1s 0.01049 13 C 1s 0.00785 13 C 2s 0.00038 13 C 2p 0.00159 0.00086 0.00162 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -104.632386 CL1 1 2.000 2 1 -25.912199 F1 2 2.000 3 1 -11.212513 C1 3 2.000 4 1 -11.011423 C2 6 1.920 C 11 0.061 5 1 -10.360458 CL1 1 2.000 6 1 -7.826423 CL1 1 2.000 7 1 -7.826069 CL1 1 2.000 8 1 -7.823455 CL1 1 2.000 9 1 -1.136849 F1 2 2.000 10 1 -0.805263 CL1 1 2.000 11 1 -0.726716 C2 6 0.825 C1 3 0.790 C 11 0.286 H2 5 0.041 H1 4 0.028 (other: 0.031) 12 1 -0.701378 C1 3 1.317 H2 5 0.652 (other: 0.031) 13 1 -0.572366 C1 3 1.158 H1 4 0.780 H2 5 0.045 14 1 -0.569122 C2 6 0.969 H3 7 0.870 C 11 0.091 C 10 0.055 15 1 -0.558710 C2 6 0.976 H4 8 0.891 C 11 0.068 C 10 0.052 16 1 -0.360342 CL1 1 1.601 C1 3 0.376 (other: 0.023) 17 1 -0.318987 F1 2 1.923 C1 3 0.066 18 1 -0.304018 CL1 1 1.999 19 1 -0.293155 F1 2 1.988 20 1 -0.288369 CL1 1 1.993 21 1 -0.283081 F1 2 1.995 22 1 -0.186764 C 10 1.227 C 11 0.404 C 9 0.204 C2 6 0.086 (other: 0.078) Localized orbitals saved to record 2102.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 228.39 500 610 700 702 900 950 970 1004 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 18 70.03 1000 520 4100 1001 1002 1003 700 2100 701 702 BASIS MCVARS EMBED MO BASIS BASIS BASIS GEOM RKS GEOM GEOM 1004 5100 9000 9001 5000 1800 2101 2102 BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) CPU TIMES * 5968.61 1.88 731.56 7.78 29.98 7.79 0.87 245.45 138.38 1.48 710.11 REAL TIME * 6484.70 SEC DISK USED * 23.79 GB SF USED * 423.43 MB GA USED * 3.44 MB (max) 1.93 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 6.00000000 SETTING BASIS = TZVP ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 6.00 3.600185270 -0.038110107 -0.737715064 10 C 6.00 1.315317413 0.238730991 1.009828067 11 H 1.00 3.389756707 -1.763619031 -1.866091320 12 H 1.00 3.609091549 1.530324782 -2.090766528 13 C 6.00 -1.209942505 0.325393831 -0.387365510 14 H 1.00 1.527616805 1.966879863 2.133837166 15 H 1.00 1.304041417 -1.331697559 2.364400761 16 H 1.00 -1.447900598 -1.413148534 -1.487526265 17 H 1.00 -1.224073877 1.912739209 -1.710908900 18 C 6.00 6.134791773 -0.113719939 0.647614812 19 H 1.00 6.129929508 -1.685526099 1.998901272 20 H 1.00 6.344381297 1.609228407 1.780344997 21 C 6.00 8.419854272 -0.378177661 -1.101508130 22 H 1.00 8.213685152 -2.098763849 -2.234330911 23 H 1.00 8.428176626 1.193120163 -2.448943328 24 C 6.00 10.942666994 -0.452099968 0.302354290 25 H 1.00 11.013471253 -2.040872089 1.621706268 26 H 1.00 12.534691334 -0.646103031 -0.999134107 27 H 1.00 11.235415806 1.274867825 1.398399222 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 24-25 2.066373572 24-26 2.065442019 24-27 2.066260902 ( 1.095362024) ( 1.528294406) ( 1.093477804) ( 1.092984847) ( 1.093418181) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 21-24-25 111.09865163 21-24-26 111.67960960 21-24-27 111.11349404 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 25-24-26 107.67980900 25-24-27 107.40220497 26-24-27 107.67081522 NUCLEAR CHARGE: 91 NUMBER OF PRIMITIVE AOS: 664 NUMBER OF SYMMETRY AOS: 613 NUMBER OF CONTRACTIONS: 418 ( 418A ) NUMBER OF CORE ORBITALS: 14 ( 14A ) NUMBER OF VALENCE ORBITALS: 57 ( 57A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 588.22817189 Eigenvalues of metric 1 0.576E-04 0.119E-03 0.280E-03 0.426E-03 0.440E-03 0.453E-03 0.509E-03 0.567E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5419.827 MB (compressed) written to integral file ( 23.0%) Node minimum: 1330.381 MB, node maximum: 1380.712 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 958563112. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 30 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2941859825. AND WROTE 358032429. INTEGRALS IN 1039 RECORDS. CPU TIME: 70.47 SEC, REAL TIME: 85.26 SEC SORT2 READ 1433313689. AND WROTE 3834383806. INTEGRALS IN 21068 RECORDS. CPU TIME: 24.42 SEC, REAL TIME: 61.97 SEC Node minimum: 958563112. Node maximum: 958628791. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.83 500 610 702 700 900 950 970 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 69.17 1000 520 4100 1001 1002 1003 1004 9001 1800 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS CHANGE-E GRID GEOM PROGRAMS * TOTAL INT IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CPU TIMES * 6116.02 147.40 1.88 731.56 7.78 29.98 7.79 0.87 245.45 138.38 1.48 REAL TIME * 6688.76 SEC DISK USED * 23.91 GB SF USED * 423.43 MB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Warning: extending grid record 1800.2 from 1199 to 2211 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 107356 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.5 337274 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 46+ 46- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.82E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 46 Molecular orbital dump at record 2100.2 Initial occupancy: 46 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -874.60320520 1997.993778 5.95386 -2.76896 0.63223 0 start 2 0.000D+00 0.488D-02 -865.65746074 1885.743823 -53.36079 25.39018 1.05052 1 diag 3 0.131D+01 0.156D-01 -874.66894964 1955.316189 6.43852 -3.81492 0.34900 2 diag 4 0.131D+01 0.477D-02 -874.99353281 1967.211621 6.12637 -2.47564 0.40313 3 diag 5 0.341D-02 0.118D-02 -875.02295996 1966.626481 5.62075 -1.45998 0.43696 4 diag 6 0.310D-02 0.296D-03 -875.02378629 1966.119229 5.46966 -1.31317 0.40884 5 diag 7 0.666D-03 0.212D-03 -875.02453894 1966.218558 5.44384 -1.37126 0.41161 6 diag 8 0.200D-03 0.502D-04 -875.02458211 1966.254570 5.45044 -1.33270 0.41720 7 diag 9 0.536D-04 0.178D-04 -875.02458638 1966.222167 5.44481 -1.33589 0.41638 8 diag 10 0.194D-04 0.490D-05 -875.02458671 1966.223570 5.44375 -1.33435 0.41575 9 orth 11 0.416D-05 0.158D-05 -875.02458666 1966.218645 5.44373 -1.33284 0.41589 0 orth Final occupancy: 46 !RKS STATE 1.1 Energy -875.024586658476 Nuclear energy 588.22817189 One-electron energy -2380.91095776 Two-electron energy 983.10932259 SCF exchange energy -85.31723647 Factor= 0.2700 Density functional -65.45112337 XC-M06=-65.45112337 Virial quotient -1.00322256 !RKS STATE 1.1 Dipole moment 5.44372584 -1.33283809 0.41588625 Dipole moment /Debye 13.83566472 -3.38751464 1.05700818 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.492857 -24.403150 -10.158870 -10.157930 -10.147023 -10.141851 -10.134517 -10.120385 -10.097726 -10.089329 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -9.363546 -7.071549 -7.066772 -7.066703 -0.829586 -0.733727 -0.693631 -0.660246 -0.626864 -0.592907 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.543834 -0.508251 -0.482687 -0.447415 -0.407762 -0.368921 -0.366853 -0.339580 -0.331324 -0.320301 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.299211 -0.294639 -0.276447 -0.271036 -0.265127 -0.246891 -0.244423 -0.218743 -0.215366 -0.207749 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 -0.169853 -0.126834 -0.125890 -0.088087 -0.086927 -0.082095 0.104963 0.135451 HOMO 46.1 -0.082095 = -2.2339eV LUMO 47.1 0.104963 = 2.8562eV LUMO-HOMO 0.187058 = 5.0901eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 14.83 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 12 73.36 1000 520 4100 1001 1002 1003 1004 9001 1800 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS CHANGE-E GRID GEOM 1800(1) 2100 GRID RKS PROGRAMS * TOTAL KS INT IBBA CCSD(T) HF KS INT IBBA KS INT CPU TIMES * 6364.15 248.12 147.40 1.88 731.56 7.78 29.98 7.79 0.87 245.45 138.38 REAL TIME * 6947.36 SEC DISK USED * 23.91 GB SF USED * 423.43 MB GA USED * 3.44 MB (max) 3.44 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(6) = -875.02458666 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RKS/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RKS/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Number of core orbitals: 14 ( 14 ) Number of closed-shell orbitals: 32 ( 32 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 71 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: 46 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 24 iter; Final gradient 0.81E-06 Iterative localization: IB/PM, 16 iter; Final gradient 0.55E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.588945 0.635487 1 CL1 - 2 F1 0.058359 0.020172 2 F1 - 3 C1 0.201662 0.185484 2 F1 - 1 CL1 0.058359 0.020172 3 C1 - 6 C2 0.968034 1.063601 3 C1 - 5 H2 0.931285 0.977753 3 C1 - 4 H1 0.922334 0.971094 3 C1 - 1 CL1 0.588945 0.635487 3 C1 - 2 F1 0.201662 0.185484 4 H1 - 3 C1 0.922334 0.971094 5 H2 - 3 C1 0.931285 0.977753 6 C2 - 3 C1 0.968034 1.063601 6 C2 - 13 C 0.957186 1.022628 6 C2 - 8 H4 0.927205 0.959218 6 C2 - 7 H3 0.918453 0.956513 7 H3 - 6 C2 0.918453 0.956513 8 H4 - 6 C2 0.927205 0.959218 9 C - 10 C 0.957527 1.021693 9 C - 18 C 0.957309 1.021457 9 C - 12 H 0.936362 0.964327 9 C - 11 H 0.936351 0.963887 10 C - 13 C 0.957951 1.023406 10 C - 9 C 0.957527 1.021693 10 C - 15 H 0.936127 0.962840 10 C - 14 H 0.936072 0.963392 11 H - 9 C 0.936351 0.963887 12 H - 9 C 0.936362 0.964327 13 C - 10 C 0.957951 1.023406 13 C - 6 C2 0.957186 1.022628 13 C - 16 H 0.934137 0.960548 13 C - 17 H 0.932540 0.961969 14 H - 10 C 0.936072 0.963392 15 H - 10 C 0.936127 0.962840 16 H - 13 C 0.934137 0.960548 17 H - 13 C 0.932540 0.961969 18 C - 9 C 0.957309 1.021457 18 C - 21 C 0.956420 1.019462 18 C - 19 H 0.936236 0.963706 18 C - 20 H 0.936232 0.963871 19 H - 18 C 0.936236 0.963706 20 H - 18 C 0.936232 0.963871 21 C - 24 C 0.969470 1.033663 21 C - 18 C 0.956420 1.019462 21 C - 22 H 0.938518 0.967236 21 C - 23 H 0.938498 0.967372 22 H - 21 C 0.938518 0.967236 23 H - 21 C 0.938498 0.967372 24 C - 21 C 0.969470 1.033663 24 C - 26 H 0.956106 0.984936 24 C - 25 H 0.952869 0.979792 24 C - 27 H 0.952847 0.979861 25 H - 24 C 0.952869 0.979792 26 H - 24 C 0.956106 0.984936 27 H - 24 C 0.952847 0.979861 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.708668 2 F1 0.305529 3 C1 3.663703 4 H1 0.983437 5 H2 0.985261 6 C2 3.869777 7 H3 0.993324 8 H4 0.998946 9 C 3.875267 10 C 3.874935 11 H 0.999253 12 H 0.999002 13 C 3.873935 14 H 0.999185 15 H 0.999555 16 H 0.999054 17 H 0.996580 18 C 3.874915 19 H 0.999328 20 H 0.999228 21 C 3.876632 22 H 0.998959 23 H 0.998869 24 C 3.876012 25 H 0.998795 26 H 0.998578 27 H 0.998758 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.98122 11.56663 17.54785 -0.54785 2 F1 3.99796 5.83883 9.83679 -0.83679 3 C1 3.38952 2.51724 5.90676 0.09324 4 H1 0.87130 0.87130 0.12870 5 H2 0.87860 0.87860 0.12140 6 C2 3.31265 2.73483 6.04748 -0.04748 7 H3 0.91829 0.91829 0.08171 8 H4 0.96754 0.96754 0.03246 9 C 3.31720 2.74526 6.06246 -0.06246 10 C 3.31692 2.74312 6.06005 -0.06005 11 H 0.97267 0.97267 0.02733 12 H 0.96842 0.96842 0.03158 13 C 3.31744 2.75488 6.07232 -0.07232 14 H 0.97145 0.97145 0.02855 15 H 0.97891 0.97891 0.02109 16 H 0.96924 0.96924 0.03076 17 H 0.94152 0.94152 0.05848 18 C 3.31951 2.74678 6.06629 -0.06629 19 H 0.97408 0.97408 0.02592 20 H 0.97222 0.97222 0.02778 21 C 3.31703 2.74829 6.06531 -0.06531 22 H 0.96773 0.96773 0.03227 23 H 0.96636 0.96636 0.03364 24 C 3.32999 2.79403 6.12403 -0.12403 25 H 0.96528 0.96528 0.03472 26 H 0.96230 0.96230 0.03770 27 H 0.96475 0.96475 0.03525 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.98122 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.95689 1.61402 1.99573 2 F1 1s 2.00000 2 F1 2s 1.99797 2 F1 2p 1.98802 1.86314 1.98767 3 C1 1s 1.99998 3 C1 2s 1.38954 3 C1 2p 0.93086 0.60080 0.98557 4 H1 1s 0.87130 5 H2 1s 0.87860 6 C2 1s 1.99999 6 C2 2s 1.31266 6 C2 2p 0.87499 0.95909 0.90075 7 H3 1s 0.91829 8 H4 1s 0.96754 9 C 1s 1.99999 9 C 2s 1.31721 9 C 2p 0.90090 0.93689 0.90747 10 C 1s 1.99999 10 C 2s 1.31693 10 C 2p 0.91113 0.93200 0.89999 11 H 1s 0.97267 12 H 1s 0.96842 13 C 1s 1.99999 13 C 2s 1.31745 13 C 2p 0.89112 0.94851 0.91524 14 H 1s 0.97145 15 H 1s 0.97891 16 H 1s 0.96924 17 H 1s 0.94152 18 C 1s 1.99999 18 C 2s 1.31952 18 C 2p 0.90944 0.93444 0.90289 19 H 1s 0.97408 20 H 1s 0.97222 21 C 1s 1.99999 21 C 2s 1.31704 21 C 2p 0.89881 0.93800 0.91148 22 H 1s 0.96773 23 H 1s 0.96636 24 C 1s 1.99999 24 C 2s 1.33000 24 C 2p 0.92144 0.94245 0.93014 25 H 1s 0.96528 26 H 1s 0.96230 27 H 1s 0.96475 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -101.492797 CL1 1 2.000 2 1 -24.400143 F1 2 2.000 3 1 -10.157251 C 24 2.000 4 1 -10.156369 C 21 2.000 5 1 -10.145448 C 18 2.000 6 1 -10.140338 C1 3 2.000 7 1 -10.132951 C 9 2.000 8 1 -10.118824 C 10 2.000 9 1 -10.096122 C 13 2.000 10 1 -10.087797 C2 6 2.000 11 1 -9.363351 CL1 1 2.000 12 1 -7.071538 CL1 1 2.000 13 1 -7.066759 CL1 1 2.000 14 1 -7.066700 CL1 1 2.000 15 1 -0.807140 F1 2 2.000 16 1 -0.579073 CL1 1 2.000 17 1 -0.436276 C 24 0.999 C 21 0.972 (other: 0.029) 18 1 -0.429626 C 21 1.000 C 18 0.966 (other: 0.034) 19 1 -0.419879 C 18 1.016 C 9 0.950 (other: 0.034) 20 1 -0.415479 C 24 1.037 H 26 0.949 21 1 -0.413965 C 24 1.034 H 27 0.951 22 1 -0.413956 C 24 1.034 H 25 0.951 23 1 -0.406993 C 21 1.029 H 23 0.949 (other: 0.022) 24 1 -0.406720 C 21 1.027 H 22 0.950 (other: 0.023) 25 1 -0.406596 C 9 1.020 C 10 0.947 (other: 0.034) 26 1 -0.396435 C 18 1.022 H 20 0.954 (other: 0.024) 27 1 -0.396185 C 18 1.020 H 19 0.957 (other: 0.024) 28 1 -0.390052 C 10 1.033 C 13 0.932 (other: 0.035) 29 1 -0.384591 C 9 1.027 H 12 0.950 (other: 0.023) 30 1 -0.383886 C 9 1.021 H 11 0.955 (other: 0.024) 31 1 -0.382753 C1 3 1.171 H1 4 0.821 32 1 -0.376493 C1 3 1.001 C2 6 0.941 H1 4 0.024 (other: 0.035) 33 1 -0.369188 C 10 1.023 H 14 0.953 (other: 0.024) 34 1 -0.369019 C 13 1.007 C2 6 0.954 (other: 0.039) 35 1 -0.367968 C 10 1.013 H 15 0.963 (other: 0.025) 36 1 -0.367802 C1 3 1.133 H2 5 0.849 37 1 -0.351581 C 13 1.063 H 17 0.916 (other: 0.021) 38 1 -0.349578 C2 6 1.089 H3 7 0.879 C1 3 0.022 39 1 -0.347763 C 13 1.025 H 16 0.951 (other: 0.024) 40 1 -0.342362 C2 6 1.023 H4 8 0.944 (other: 0.033) 41 1 -0.203585 CL1 1 1.543 C1 3 0.425 (other: 0.032) 42 1 -0.134310 CL1 1 1.993 43 1 -0.132715 CL1 1 1.998 44 1 -0.114987 F1 2 1.852 C1 3 0.127 (other: 0.021) 45 1 -0.098827 F1 2 1.987 46 1 -0.093242 F1 2 1.993 Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 14.83 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 12 74.77 1000 520 4100 1001 1002 1003 1004 9001 1800 700 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS CHANGE-E GRID GEOM 1800(1) 2100 GRID RKS PROGRAMS * TOTAL IBBA KS INT IBBA CCSD(T) HF KS INT IBBA KS CPU TIMES * 6365.03 0.87 248.12 147.40 1.88 731.56 7.78 29.98 7.79 0.87 245.45 REAL TIME * 6948.79 SEC DISK USED * 23.91 GB SF USED * 423.43 MB GA USED * 3.44 MB (max) 3.44 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=RKS/LOCAL(IBO) (state 1.1) Mulliken population on active atoms 1- 10 2.000004 1.999921 0.000000 0.000000 0.000000 2.001094 0.000021 0.000391 0.003427 2.010018 11- 20 2.000190 2.000038 2.000037 2.000003 2.003538 2.001016 0.000019 0.000032 0.000434 0.000000 21- 30 0.000001 0.000001 0.000004 0.000006 0.001056 0.000007 0.000009 0.009186 0.000218 0.000072 31- 40 1.988787 2.006542 0.003704 0.910054 0.001588 1.997470 0.042043 2.028128 0.031821 2.058115 41- 46 1.994564 1.991880 1.997416 2.001828 1.994639 1.990903 Total population of LMOs on active atoms = 43.0702 Atoms in active region: C1 H1 H2 F1 CL1 C2 H3 H4 MOs in active region: 34.1 31.1 46.1 42.1 41.1 45.1 43.1 36.1 2.1 14.1 1.1 13.1 12.1 11.1 16.1 6.1 44.1 15.1 32.1 10.1 38.1 40.1 Total number of electrons: 92.0000 Number of frozen electrons: 48.0000 Number of active electrons: 44.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: XC-M06 Factor: 1.0000 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 : 0.010000000 Number of functions on active atoms =154 Number of functions on enviorment atoms =264 Mulliken net orbital population of ALL AOs = 26.76230582 Mulliken net orbital population of active AOs = 25.44346720 Mulliken net opbital population on environment AOs = 1.31883861 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 159 190 199 230 231 232 161-171 233 234 236 237 239 240 242 274 280 288 331 Keeping basis centres : 1 [CL] 2 [F] 3 [C] 4 [H] 5 [H] 6 [C] 7 [H] 8 [H] 9 [C] 10 [C] 13 [C] 16 [H] 17 [H] 18 [C] 21 [C] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 159 190 197 198 199 230 161-176 231 232 233 234 235 236 237 238 239 240 241 242 274 280 288 331 Number of functions is being trimmed from 418 to 176 Trimmed basis set is: Basis set: RE-BASIS Basis size: 176 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 0.095164 1.000000 10 s 0.095164 1.000000 10 p 0.100568 1.000000 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 12 s 0.103072 1.000000 13 s 0.103072 1.000000 14 s 0.095164 1.000000 15 s 0.095164 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 418 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 13575.349682 0.000606 9 s 2035.233368 0.004698 9 s 463.225624 0.024332 9 s 131.200196 0.097400 9 s 42.853016 0.301956 9 s 15.584186 0.662336 9 s 6.206714 0.655953 9 s 2.576490 0.375856 9 s 0.576963 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 34.697232 0.011327 9 p 7.958262 0.076170 9 p 2.378083 0.301923 9 p 0.814332 0.727850 9 p 0.288875 1.000000 9 p 0.100568 1.000000 9 d 1.097000 0.577350 9 d 0.318000 0.577350 9 f 0.761000 0.258199 10 s 13575.349682 0.000606 10 s 2035.233368 0.004698 10 s 463.225624 0.024332 10 s 131.200196 0.097400 10 s 42.853016 0.301956 10 s 15.584186 0.662336 10 s 6.206714 0.655953 10 s 2.576490 0.375856 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 10 d 1.097000 0.577350 10 d 0.318000 0.577350 10 f 0.761000 0.258199 11 s 34.061341 0.025439 11 s 5.123575 0.190086 11 s 1.164663 0.852441 11 s 0.327230 1.000000 11 s 0.103072 1.000000 11 p 0.800000 1.000000 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 34.061341 0.025439 14 s 5.123575 0.190086 14 s 1.164663 0.852441 14 s 0.327230 1.000000 14 s 0.103072 1.000000 14 p 0.800000 1.000000 15 s 34.061341 0.025439 15 s 5.123575 0.190086 15 s 1.164663 0.852441 15 s 0.327230 1.000000 15 s 0.103072 1.000000 15 p 0.800000 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 16 p 0.800000 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 17 p 0.800000 1.000000 18 s 13575.349682 0.000606 18 s 2035.233368 0.004698 18 s 463.225624 0.024332 18 s 131.200196 0.097400 18 s 42.853016 0.301956 18 s 15.584186 0.662336 18 s 6.206714 0.655953 18 s 2.576490 0.375856 18 s 0.576963 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 34.697232 0.011327 18 p 7.958262 0.076170 18 p 2.378083 0.301923 18 p 0.814332 0.727850 18 p 0.288875 1.000000 18 p 0.100568 1.000000 18 d 1.097000 0.577350 18 d 0.318000 0.577350 18 f 0.761000 0.258199 19 s 34.061341 0.025439 19 s 5.123575 0.190086 19 s 1.164663 0.852441 19 s 0.327230 1.000000 19 s 0.103072 1.000000 19 p 0.800000 1.000000 20 s 34.061341 0.025439 20 s 5.123575 0.190086 20 s 1.164663 0.852441 20 s 0.327230 1.000000 20 s 0.103072 1.000000 20 p 0.800000 1.000000 21 s 13575.349682 0.000606 21 s 2035.233368 0.004698 21 s 463.225624 0.024332 21 s 131.200196 0.097400 21 s 42.853016 0.301956 21 s 15.584186 0.662336 21 s 6.206714 0.655953 21 s 2.576490 0.375856 21 s 0.576963 1.000000 21 s 0.229728 1.000000 21 s 0.095164 1.000000 21 p 34.697232 0.011327 21 p 7.958262 0.076170 21 p 2.378083 0.301923 21 p 0.814332 0.727850 21 p 0.288875 1.000000 21 p 0.100568 1.000000 21 d 1.097000 0.577350 21 d 0.318000 0.577350 21 f 0.761000 0.258199 22 s 34.061341 0.025439 22 s 5.123575 0.190086 22 s 1.164663 0.852441 22 s 0.327230 1.000000 22 s 0.103072 1.000000 22 p 0.800000 1.000000 23 s 34.061341 0.025439 23 s 5.123575 0.190086 23 s 1.164663 0.852441 23 s 0.327230 1.000000 23 s 0.103072 1.000000 23 p 0.800000 1.000000 24 s 13575.349682 0.000606 24 s 2035.233368 0.004698 24 s 463.225624 0.024332 24 s 131.200196 0.097400 24 s 42.853016 0.301956 24 s 15.584186 0.662336 24 s 6.206714 0.655953 24 s 2.576490 0.375856 24 s 0.576963 1.000000 24 s 0.229728 1.000000 24 s 0.095164 1.000000 24 p 34.697232 0.011327 24 p 7.958262 0.076170 24 p 2.378083 0.301923 24 p 0.814332 0.727850 24 p 0.288875 1.000000 24 p 0.100568 1.000000 24 d 1.097000 0.577350 24 d 0.318000 0.577350 24 f 0.761000 0.258199 25 s 34.061341 0.025439 25 s 5.123575 0.190086 25 s 1.164663 0.852441 25 s 0.327230 1.000000 25 s 0.103072 1.000000 25 p 0.800000 1.000000 26 s 34.061341 0.025439 26 s 5.123575 0.190086 26 s 1.164663 0.852441 26 s 0.327230 1.000000 26 s 0.103072 1.000000 26 p 0.800000 1.000000 27 s 34.061341 0.025439 27 s 5.123575 0.190086 27 s 1.164663 0.852441 27 s 0.327230 1.000000 27 s 0.103072 1.000000 27 p 0.800000 1.000000 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 C 0.00 -1.209942505 0.325393831 -0.387365510 12 H 0.00 -1.447900598 -1.413148534 -1.487526265 13 H 0.00 -1.224073877 1.912739209 -1.710908900 14 C 0.00 6.134791773 -0.113719939 0.647614812 15 C 0.00 8.419854272 -0.378177661 -1.101508130 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-11 2.882355609 9-10 2.889838942 9-14 2.889478471 10-11 2.887316746 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.529046159) ( 1.527902222) 11-12 2.071112575 11-13 2.066792721 14-15 2.889788847 ( 1.095985576) ( 1.093699608) ( 1.529210402) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-11 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-11-10 113.36307275 6-11-12 109.33544431 6-11-13 107.06590513 7- 6- 8 109.11885369 7- 6-11 109.12904627 8- 6-11 110.42089120 9-10-11 113.68812808 9-14-15 113.94273030 10- 9-14 113.96204739 10-11-12 109.41083830 10-11-13 109.81104211 12-11-13 107.68260861 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 286 NUMBER OF SYMMETRY AOS: 265 NUMBER OF CONTRACTIONS: 176 ( 176A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.187E-03 0.598E-03 0.684E-03 0.159E-02 0.297E-02 0.312E-02 0.451E-02 0.509E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 414.712 MB (compressed) written to integral file ( 38.5%) Node minimum: 99.353 MB, node maximum: 105.644 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 30334260. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 134745561. AND WROTE 24593279. INTEGRALS IN 71 RECORDS. CPU TIME: 3.91 SEC, REAL TIME: 4.73 SEC SORT2 READ 98453868. AND WROTE 121313676. INTEGRALS IN 1604 RECORDS. CPU TIME: 1.08 SEC, REAL TIME: 3.48 SEC Node minimum: 30322578. Node maximum: 30334260. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Use fine grid record 1800.2 for energy threshold 1.0D-06 Warning: extending grid record 1800.2 from 1199 to 1365 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 67438 points in CPU time 0.9 Computed new grid on record 1800.1 in CPU time 0.1 Created sensible starting orbitals ekern(old,new): -86.901563167720951 139.01966210987209 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 CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 C 0.00 -1.209942505 0.325393831 -0.387365510 12 H 0.00 -1.447900598 -1.413148534 -1.487526265 13 H 0.00 -1.224073877 1.912739209 -1.710908900 14 C 0.00 6.134791773 -0.113719939 0.647614812 15 C 0.00 8.419854272 -0.378177661 -1.101508130 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-11 2.882355609 9-10 2.889838942 9-14 2.889478471 10-11 2.887316746 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.529046159) ( 1.527902222) 11-12 2.071112575 11-13 2.066792721 14-15 2.889788847 ( 1.095985576) ( 1.093699608) ( 1.529210402) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-11 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-11-10 113.36307275 6-11-12 109.33544431 6-11-13 107.06590513 7- 6- 8 109.11885369 7- 6-11 109.12904627 8- 6-11 110.42089120 9-10-11 113.68812808 9-14-15 113.94273030 10- 9-14 113.96204739 10-11-12 109.41083830 10-11-13 109.81104211 12-11-13 107.68260861 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 286 NUMBER OF SYMMETRY AOS: 265 NUMBER OF CONTRACTIONS: 176 ( 176A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.187E-03 0.598E-03 0.684E-03 0.159E-02 0.297E-02 0.312E-02 0.451E-02 0.509E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 414.712 MB (compressed) written to integral file ( 38.5%) Node minimum: 99.090 MB, node maximum: 108.528 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 30334260. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 134745561. AND WROTE 24593279. INTEGRALS IN 71 RECORDS. CPU TIME: 3.69 SEC, REAL TIME: 4.72 SEC SORT2 READ 98453868. AND WROTE 121313676. INTEGRALS IN 1576 RECORDS. CPU TIME: 2.12 SEC, REAL TIME: 8.37 SEC Node minimum: 30322578. Node maximum: 30334260. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.61 500 610 700 702 900 950 970 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 81.10 1000 520 4100 1001 1002 1003 1004 700 2100 701 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS GEOM RKS GEOM 702 1005 5100 9000 9001 5000 GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA KS INT IBBA CCSD(T) HF KS INT IBBA CPU TIMES * 6431.82 9.82 0.87 248.12 147.40 1.88 731.56 7.78 29.98 7.79 0.87 REAL TIME * 7036.30 SEC DISK USED * 23.91 GB SF USED * 423.43 MB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 67438 points in CPU time 0.9 Computed new grid on record 1800.1 in CPU time 1.0 144216 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 22+ 22- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 22 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 -836.77140814 799.762592 -46.58409 3.69036 -3.90611 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 67438 points in CPU time 0.9 Computed new grid on record 1800.1 in CPU time 0.1 2 0.000D+00 0.804D-01 -828.53714566 1074.162072 41.09467 21.71974 13.04832 1 diag 3 0.467D+01 0.103D+00 -857.35281059 889.331336 15.06464 -37.35998 1.15897 2 diag 4 0.224D+00 0.550D-01 -820.43810899 1011.498544 32.81845 76.25926 0.26150 3 diag 5 0.211D+00 0.900D-01 -872.30010009 895.363997 8.20418 0.85849 0.46643 4 diag 6 0.187D+00 0.271D-01 -872.67584255 896.478392 15.55508 -0.91615 1.99975 5 diag 7 0.112D+00 0.186D-01 -874.38505269 864.084205 6.10157 -2.19610 0.16996 6 diag 8 0.128D+00 0.716D-02 -874.51381375 868.378561 6.12092 -1.65003 0.05775 7 orth 9 0.211D-01 0.309D-02 -874.54138321 869.994578 6.66831 -1.62873 0.17070 8 diag 10 0.163D-01 0.947D-03 -874.54267828 871.083457 6.68588 -1.76105 0.19179 9 diag 11 0.386D-02 0.352D-03 -874.54342747 870.549378 6.72659 -1.79615 0.19400 9 diag 12 0.189D-02 0.975D-04 -874.54333191 870.712720 6.72704 -1.79144 0.19243 9 diag 13 0.437D-03 0.227D-04 -874.54334765 870.709723 6.72680 -1.79276 0.19375 9 diag 14 0.108D-03 0.537D-05 -874.54334409 870.708394 6.72744 -1.79253 0.19326 9 diag 15 0.155D-04 0.134D-05 -874.54334495 870.708512 6.72719 -1.79294 0.19338 9 diag 16 0.262D-05 0.397D-06 -874.54334518 870.708355 6.72728 -1.79269 0.19335 0 orth Final occupancy: 22 !RKS STATE 1.1 Energy -874.543345181145 Nuclear energy -86.90156317 One-electron energy -1185.00119131 Two-electron energy 435.35417746 Projector correction 0.5498E-01 SCF exchange energy -49.80635567 Factor= 0.2700 Density functional -38.04974791 XC-M06=-38.04974791 Virial quotient -1.36910483 !RKS STATE 1.1 Dipole moment 6.72728094 -1.79269356 0.19335173 Dipole moment /Debye 17.09792270 -4.55627409 0.49141889 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.511520 -24.416505 -10.185875 -10.180585 -9.382252 -7.090504 -7.085327 -7.085291 -0.844701 -0.679692 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.614801 -0.487572 -0.351891 -0.292345 -0.279748 -0.195778 -0.166925 -0.144070 -0.141380 -0.102774 21.1 22.1 23.1 24.1 -0.100515 -0.097734 0.147679 0.200097 HOMO 22.1 -0.097734 = -2.6595eV LUMO 23.1 0.147679 = 4.0185eV LUMO-HOMO 0.245413 = 6.6780eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.61 500 610 700 702 900 950 970 1005 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 18 81.84 1000 520 4100 1001 1002 1003 1004 700 2100 701 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS GEOM RKS GEOM 702 1005 5100 9000 9001 5000 1800 2101 GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS PROGRAMS * TOTAL KS INT IBBA KS INT IBBA CCSD(T) HF KS INT CPU TIMES * 6460.62 28.80 9.82 0.87 248.12 147.40 1.88 731.56 7.78 29.98 7.79 REAL TIME * 7066.51 SEC DISK USED * 23.91 GB SF USED * 423.43 MB GA USED * 3.44 MB (max) 2.16 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(6) = -874.54334518 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 22+ 22- 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 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -872.85223691 797.991076 6.72728 -1.79269 0.19335 0 start 2 0.000D+00 0.604D-02 -872.88890617 796.714257 6.76122 -1.90518 0.23882 1 diag 3 0.105D-01 0.805D-03 -872.88935314 797.177850 6.75791 -1.92747 0.26345 2 diag 4 0.413D-02 0.279D-03 -872.89001972 797.127153 6.77156 -1.90643 0.26850 3 diag 5 0.464D-03 0.121D-03 -872.89000247 797.064694 6.77280 -1.90579 0.27183 4 diag 6 0.303D-03 0.357D-04 -872.88996394 797.099968 6.77337 -1.90626 0.27348 5 diag 7 0.111D-03 0.125D-04 -872.88996435 797.094426 6.77427 -1.90429 0.27389 6 diag 8 0.305D-04 0.391D-05 -872.88996332 797.092915 6.77434 -1.90443 0.27399 7 orth 9 0.954D-05 0.104D-05 -872.88996283 797.093583 6.77440 -1.90426 0.27401 8 diag 10 0.321D-05 0.227D-06 -872.88996264 797.093527 6.77442 -1.90424 0.27401 9 diag 11 0.603D-06 0.599D-07 -872.88996253 797.093547 6.77442 -1.90423 0.27401 9 diag 12 0.197D-06 0.194D-07 -872.88996252 797.093539 6.77442 -1.90423 0.27401 9 diag 13 0.697D-07 0.564D-08 -872.88996250 797.093542 6.77442 -1.90422 0.27401 0 orth Final occupancy: 22 !RHF STATE 1.1 Energy -872.889962496861 Nuclear energy -86.90156317 One-electron energy -1184.59718431 Two-electron energy 398.54677120 Projector correction 0.6201E-01 Virial quotient -1.36713604 !RHF STATE 1.1 Dipole moment 6.77441999 -1.90422392 0.27401181 Dipole moment /Debye 17.21773037 -4.83973742 0.69642292 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -104.625656 -25.914473 -11.204225 -11.175499 -10.353883 -7.820442 -7.819809 -7.819790 -1.179929 -0.941603 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.851717 -0.704643 -0.525190 -0.438423 -0.430224 -0.320610 -0.293723 -0.282220 -0.271102 -0.266761 21.1 22.1 23.1 24.1 -0.262537 -0.249361 0.300279 0.316305 HOMO 22.1 -0.249361 = -6.7855eV LUMO 23.1 0.300279 = 8.1710eV LUMO-HOMO 0.549641 = 14.9565eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.61 500 610 700 702 900 950 970 1005 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 19 83.20 1000 520 4100 1001 1002 1003 1004 700 2100 701 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS GEOM RKS GEOM 702 1005 5100 9000 9001 5000 1800 2101 2102 GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL HF KS INT IBBA KS INT IBBA CCSD(T) HF KS CPU TIMES * 6468.24 7.61 28.80 9.82 0.87 248.12 147.40 1.88 731.56 7.78 29.98 REAL TIME * 7075.48 SEC DISK USED * 23.91 GB SF USED * 423.43 MB GA USED * 3.44 MB (max) 2.16 MB (current) ********************************************************************************************************************************** 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: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Number of external orbitals: 154 ( 154 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 14 Number of N-2 electron functions: 105 Number of singly external CSFs: 2156 Number of doubly external CSFs: 2325246 Total number of CSFs: 2327403 Length of J-op integral file: 0.00 MB Length of K-op integral file: 2.14 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 66.56 Mwords without degradation in triples Integral transformation finished. Total CPU: 24.52 sec, npass= 1 Memory used: 47.18 MW Reference energy: -872.95197624 MP2 singlet pair energy: -0.48497908 MP2 triplet pair energy: -0.27508492 MP2 correlation energy: -0.76006400 MP2 total energy: -873.71204024 SCS-MP2 correlation energy: -0.75313885 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -873.70511509 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.23622970 -0.80017072 -873.75214696 -0.04010672 -0.01845334 0.59D-02 0.38D-02 1 1 51.65 27.23 2 1.25272854 -0.80157653 -873.75355276 -0.00140580 -0.01829172 0.14D-03 0.80D-03 2 2 79.12 27.81 3 1.25987426 -0.80203078 -873.75400702 -0.00045426 -0.00332470 0.23D-03 0.54D-04 3 3 107.12 28.15 4 1.26288713 -0.80195923 -873.75393547 0.00007155 -0.00108250 0.51D-04 0.92D-05 4 4 135.14 28.28 5 1.26503718 -0.80189641 -873.75387265 0.00006282 -0.00050298 0.80D-05 0.21D-05 5 5 163.11 28.43 6 1.26592346 -0.80188063 -873.75385687 0.00001578 -0.00009862 0.18D-05 0.29D-06 6 6 191.29 28.55 7 1.26624944 -0.80186190 -873.75383814 0.00001873 -0.00002272 0.19D-06 0.86D-07 6 1 219.36 28.64 8 1.26633984 -0.80185573 -873.75383197 0.00000617 -0.00001761 0.80D-07 0.13D-07 6 2 247.40 28.67 9 1.26635163 -0.80185575 -873.75383199 -0.00000002 0.00000191 0.13D-07 0.50D-08 6 4 275.49 28.69 10 1.26635974 -0.80185554 -873.75383178 0.00000021 -0.00000030 0.33D-08 0.76D-09 6 6 303.60 28.73 Norm of t1 vector: 0.11668142 S-energy: 0.00000087 T1 diagnostic: 0.01559221 D1 diagnostic: 0.07063965 Total CPU time for triples: 452.21 sec RESULTS ======= Reference energy -872.951976238899 CCSD singlet pair energy -0.546775169123 CCSD triplet pair energy -0.255081237803 CCSD correlation energy -0.801855538960 Triples (T) contribution -0.028383619932 Total correlation energy -0.830239158891 CCSD total energy -873.753831777859 CCSD[T] energy -873.784053550067 CCSD-T energy -873.781574615635 !CCSD(T) total energy -873.782215397790 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 24.91 1.38 26.29 26.53 CCSD iterations 278.74 4.47 283.21 287.48 Triples 452.21 4.17 456.38 456.49 Program statistics: Available memory in ccsd: 499999116 Min. memory needed in ccsd: 6045883 Max. memory used in ccsd: 8118261 Max. memory used in cckext: 6871083 (10 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 254.22 500 610 700 702 900 950 970 1005 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 19 83.20 1000 520 4100 1001 1002 1003 1004 700 2100 701 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS GEOM RKS GEOM 702 1005 5100 9000 9001 5000 1800 2101 2102 GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) HF CPU TIMES * 7224.29 756.05 7.61 28.80 9.82 0.87 248.12 147.40 1.88 731.56 7.78 REAL TIME * 7846.42 SEC DISK USED * 23.97 GB SF USED * 465.42 MB GA USED * 3.44 MB (max) 2.16 MB (current) ********************************************************************************************************************************** SETTING FINAL(6) = -873.78221540 AU SETTING CORRECT(6) = -0.48124148 AU SETTING FINAL_CORRECT(6) = -874.26345688 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2102.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2102.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 55 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: 22 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization:1111 iter; Final gradient 0.99E-06 Iterative localization: IB/PM, 19 iter; Final gradient 0.41E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.570366 0.788232 1 CL1 - 2 F1 0.022853 0.007331 2 F1 - 3 C1 0.104985 0.122311 2 F1 - 1 CL1 0.022853 0.007331 3 C1 - 4 H1 0.920235 0.984997 3 C1 - 5 H2 0.896604 0.983357 3 C1 - 6 C2 0.709795 1.070879 3 C1 - 1 CL1 0.570366 0.788232 3 C1 - 11 C 0.226076 1.425424 3 C1 - 2 F1 0.104985 0.122311 3 C1 - 10 C 0.031666 1.482599 4 H1 - 3 C1 0.920235 0.984997 4 H1 - 6 C2 0.023570 0.082398 5 H2 - 3 C1 0.896604 0.983357 5 H2 - 11 C 0.031499 0.156733 6 C2 - 7 H3 0.886577 0.985691 6 C2 - 8 H4 0.885569 0.990344 6 C2 - 3 C1 0.709795 1.070879 6 C2 - 11 C 0.246707 2.821476 6 C2 - 10 C 0.179066 3.244066 6 C2 - 9 C 0.031742 2.701980 6 C2 - 4 H1 0.023570 0.082398 7 H3 - 6 C2 0.886577 0.985691 7 H3 - 10 C 0.039862 0.874117 8 H4 - 6 C2 0.885569 0.990344 8 H4 - 10 C 0.047377 0.871134 9 C - 10 C 0.338630 3.231086 9 C - 11 C 0.109914 2.193109 9 C - 6 C2 0.031742 2.701980 10 C - 11 C 0.460724 2.409858 10 C - 9 C 0.338630 3.231086 10 C - 6 C2 0.179066 3.244066 10 C - 8 H4 0.047377 0.871134 10 C - 7 H3 0.039862 0.874117 10 C - 3 C1 0.031666 1.482599 10 C - 12 H 0.022893 0.921031 11 C - 10 C 0.460724 2.409858 11 C - 6 C2 0.246707 2.821476 11 C - 3 C1 0.226076 1.425424 11 C - 9 C 0.109914 2.193109 11 C - 5 H2 0.031499 0.156733 12 H - 10 C 0.022893 0.921031 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.649775 2 F1 0.170178 3 C1 3.495999 4 H1 0.974929 5 H2 0.952870 6 C2 2.991738 7 H3 0.995655 8 H4 0.999738 9 C 0.511409 10 C 1.158523 11 C 1.156388 12 H 0.043109 13 H 0.027389 14 C 0.016848 15 C 0.006949 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.97872 11.62175 17.60047 -0.60047 2 F1 3.99772 5.91464 9.91236 -0.91236 3 C1 3.36453 2.34765 5.71218 0.28782 4 H1 0.84166 0.84166 0.15834 5 H2 0.78291 0.78291 0.21709 6 C2 2.58340 2.17222 4.75562 1.24438 7 H3 0.93408 0.93408 0.06592 8 H4 0.98381 0.98381 0.01619 9 C 0.03835 0.26204 0.30038 -0.30038 10 C 0.54562 0.77641 1.32203 -1.32203 11 C 0.17880 0.62817 0.80697 -0.80697 12 H 0.02179 0.02179 -0.02179 13 H 0.01379 0.01379 -0.01379 14 C 0.00499 0.00346 0.00846 -0.00846 15 C 0.00219 0.00129 0.00348 -0.00348 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.97872 1 CL1 2p 1.99998 1.99999 1.99999 1 CL1 3p 1.95723 1.66926 1.99529 2 F1 1s 2.00000 2 F1 2s 1.99772 2 F1 2p 1.98824 1.93372 1.99268 3 C1 1s 1.99996 3 C1 2s 1.36456 3 C1 2p 0.87516 0.45993 1.01256 4 H1 1s 0.84166 5 H2 1s 0.78291 6 C2 1s 1.95773 6 C2 2s 0.62568 6 C2 2p 0.56515 0.89533 0.71174 7 H3 1s 0.93408 8 H4 1s 0.98381 9 C 1s 0.00822 9 C 2s 0.03013 9 C 2p 0.13617 0.12348 0.00239 10 C 1s 0.37280 10 C 2s 0.17282 10 C 2p 0.09603 0.01034 0.67004 11 C 1s 0.00588 11 C 2s 0.17292 11 C 2p 0.41637 0.01690 0.19490 12 H 1s 0.02179 13 H 1s 0.01379 14 C 1s 0.00120 14 C 2s 0.00379 14 C 2p 0.00161 0.00064 0.00121 15 C 1s 0.00212 15 C 2s 0.00007 15 C 2p 0.00009 0.00114 0.00006 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -104.625123 CL1 1 2.000 2 1 -25.911527 F1 2 2.000 3 1 -11.202613 C1 3 2.000 4 1 -11.104114 C2 6 1.973 (other: 0.027) 5 1 -10.353690 CL1 1 2.000 6 1 -7.818711 CL1 1 2.000 7 1 -7.818391 CL1 1 2.000 8 1 -7.817861 CL1 1 2.000 9 1 -1.134817 F1 2 2.000 10 1 -0.817080 CL1 1 2.000 11 1 -0.688659 C1 3 1.285 H2 5 0.687 (other: 0.028) 12 1 -0.650879 C1 3 0.827 C2 6 0.780 C 11 0.293 H2 5 0.042 H1 4 0.029 (other: 0.029) 13 1 -0.571519 C1 3 1.142 H1 4 0.798 H2 5 0.043 14 1 -0.508162 C2 6 0.995 H3 7 0.909 C 10 0.046 C 11 0.028 (other: 0.021) 15 1 -0.502979 H4 8 0.971 C2 6 0.931 C 10 0.049 C 11 0.024 (other: 0.025) 16 1 -0.411691 C 10 1.206 C 11 0.415 C 9 0.281 C2 6 0.046 (other: 0.051) 17 1 -0.353138 CL1 1 1.608 C1 3 0.369 (other: 0.023) 18 1 -0.320379 F1 2 1.928 C1 3 0.061 19 1 -0.294905 F1 2 1.988 20 1 -0.287062 CL1 1 1.989 21 1 -0.282761 F1 2 1.995 22 1 -0.275759 CL1 1 1.997 Localized orbitals saved to record 2102.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 254.22 500 610 700 702 900 950 970 1005 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 19 83.45 1000 520 4100 1001 1002 1003 1004 700 2100 701 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS GEOM RKS GEOM 702 1005 5100 9000 9001 5000 1800 2101 2102 GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) CPU TIMES * 7226.34 2.05 756.05 7.61 28.80 9.82 0.87 248.12 147.40 1.88 731.56 REAL TIME * 7849.14 SEC DISK USED * 23.97 GB SF USED * 465.42 MB GA USED * 3.44 MB (max) 2.16 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 7.00000000 SETTING BASIS = TZVP ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 6.00 3.600185270 -0.038110107 -0.737715064 10 C 6.00 1.315317413 0.238730991 1.009828067 11 H 1.00 3.389756707 -1.763619031 -1.866091320 12 H 1.00 3.609091549 1.530324782 -2.090766528 13 C 6.00 -1.209942505 0.325393831 -0.387365510 14 H 1.00 1.527616805 1.966879863 2.133837166 15 H 1.00 1.304041417 -1.331697559 2.364400761 16 H 1.00 -1.447900598 -1.413148534 -1.487526265 17 H 1.00 -1.224073877 1.912739209 -1.710908900 18 C 6.00 6.134791773 -0.113719939 0.647614812 19 H 1.00 6.129929508 -1.685526099 1.998901272 20 H 1.00 6.344381297 1.609228407 1.780344997 21 C 6.00 8.419854272 -0.378177661 -1.101508130 22 H 1.00 8.213685152 -2.098763849 -2.234330911 23 H 1.00 8.428176626 1.193120163 -2.448943328 24 C 6.00 10.942666994 -0.452099968 0.302354290 25 H 1.00 11.013471253 -2.040872089 1.621706268 26 H 1.00 12.534691334 -0.646103031 -0.999134107 27 H 1.00 11.235415806 1.274867825 1.398399222 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 24-25 2.066373572 24-26 2.065442019 24-27 2.066260902 ( 1.095362024) ( 1.528294406) ( 1.093477804) ( 1.092984847) ( 1.093418181) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 21-24-25 111.09865163 21-24-26 111.67960960 21-24-27 111.11349404 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 25-24-26 107.67980900 25-24-27 107.40220497 26-24-27 107.67081522 NUCLEAR CHARGE: 91 NUMBER OF PRIMITIVE AOS: 664 NUMBER OF SYMMETRY AOS: 613 NUMBER OF CONTRACTIONS: 418 ( 418A ) NUMBER OF CORE ORBITALS: 14 ( 14A ) NUMBER OF VALENCE ORBITALS: 57 ( 57A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 588.22817189 Eigenvalues of metric 1 0.576E-04 0.119E-03 0.280E-03 0.426E-03 0.440E-03 0.453E-03 0.509E-03 0.567E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5420.089 MB (compressed) written to integral file ( 23.0%) Node minimum: 1335.099 MB, node maximum: 1382.285 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 958563112. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 30 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2941859825. AND WROTE 358032429. INTEGRALS IN 1039 RECORDS. CPU TIME: 71.68 SEC, REAL TIME: 86.01 SEC SORT2 READ 1433313689. AND WROTE 3834383806. INTEGRALS IN 20804 RECORDS. CPU TIME: 26.07 SEC, REAL TIME: 59.28 SEC Node minimum: 958563112. Node maximum: 958628791. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.86 500 610 702 700 900 950 970 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 82.53 1000 520 4100 1001 1002 1003 1004 1005 9001 1800 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS CHANGE-E GRID 700 GEOM PROGRAMS * TOTAL INT IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CPU TIMES * 7377.04 150.69 2.05 756.05 7.61 28.80 9.82 0.87 248.12 147.40 1.88 REAL TIME * 8051.08 SEC DISK USED * 24.09 GB SF USED * 465.42 MB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Warning: extending grid record 1800.2 from 1365 to 2211 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 107356 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 1.5 337274 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 46+ 46- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.82E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 46 Molecular orbital dump at record 2100.2 Initial occupancy: 46 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -874.60320520 1997.993778 5.95386 -2.76896 0.63223 0 start 2 0.000D+00 0.488D-02 -865.65746074 1885.743823 -53.36079 25.39018 1.05052 1 diag 3 0.131D+01 0.156D-01 -874.66894964 1955.316189 6.43852 -3.81492 0.34900 2 diag 4 0.131D+01 0.477D-02 -874.99353281 1967.211621 6.12637 -2.47564 0.40313 3 diag 5 0.341D-02 0.118D-02 -875.02295996 1966.626481 5.62075 -1.45998 0.43696 4 diag 6 0.310D-02 0.296D-03 -875.02378629 1966.119229 5.46966 -1.31317 0.40884 5 diag 7 0.666D-03 0.212D-03 -875.02453894 1966.218558 5.44384 -1.37126 0.41161 6 diag 8 0.200D-03 0.502D-04 -875.02458211 1966.254570 5.45044 -1.33270 0.41720 7 diag 9 0.536D-04 0.178D-04 -875.02458638 1966.222167 5.44481 -1.33589 0.41638 8 diag 10 0.194D-04 0.490D-05 -875.02458671 1966.223570 5.44375 -1.33435 0.41575 9 orth 11 0.416D-05 0.158D-05 -875.02458666 1966.218645 5.44373 -1.33284 0.41589 0 orth Final occupancy: 46 !RKS STATE 1.1 Energy -875.024586658476 Nuclear energy 588.22817189 One-electron energy -2380.91095776 Two-electron energy 983.10932259 SCF exchange energy -85.31723647 Factor= 0.2700 Density functional -65.45112337 XC-M06=-65.45112337 Virial quotient -1.00322256 !RKS STATE 1.1 Dipole moment 5.44372584 -1.33283809 0.41588625 Dipole moment /Debye 13.83566472 -3.38751464 1.05700818 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.492857 -24.403150 -10.158870 -10.157930 -10.147023 -10.141851 -10.134517 -10.120385 -10.097726 -10.089329 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -9.363546 -7.071549 -7.066772 -7.066703 -0.829586 -0.733727 -0.693631 -0.660246 -0.626864 -0.592907 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.543834 -0.508251 -0.482687 -0.447415 -0.407762 -0.368921 -0.366853 -0.339580 -0.331324 -0.320301 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.299211 -0.294639 -0.276447 -0.271036 -0.265127 -0.246891 -0.244423 -0.218743 -0.215366 -0.207749 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 -0.169853 -0.126834 -0.125890 -0.088087 -0.086927 -0.082095 0.104963 0.135451 HOMO 46.1 -0.082095 = -2.2339eV LUMO 47.1 0.104963 = 2.8562eV LUMO-HOMO 0.187058 = 5.0901eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 14.86 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 13 86.72 1000 520 4100 1001 1002 1003 1004 1005 9001 1800 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS CHANGE-E GRID 700 1800(1) 2100 GEOM GRID RKS PROGRAMS * TOTAL KS INT IBBA CCSD(T) HF KS INT IBBA KS INT CPU TIMES * 7628.26 251.22 150.69 2.05 756.05 7.61 28.80 9.82 0.87 248.12 147.40 REAL TIME * 8312.61 SEC DISK USED * 24.09 GB SF USED * 465.42 MB GA USED * 3.44 MB (max) 3.44 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(7) = -875.02458666 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RKS/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RKS/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Number of core orbitals: 14 ( 14 ) Number of closed-shell orbitals: 32 ( 32 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 71 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: 46 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 24 iter; Final gradient 0.81E-06 Iterative localization: IB/PM, 16 iter; Final gradient 0.55E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.588945 0.635487 1 CL1 - 2 F1 0.058359 0.020172 2 F1 - 3 C1 0.201662 0.185484 2 F1 - 1 CL1 0.058359 0.020172 3 C1 - 6 C2 0.968034 1.063601 3 C1 - 5 H2 0.931285 0.977753 3 C1 - 4 H1 0.922334 0.971094 3 C1 - 1 CL1 0.588945 0.635487 3 C1 - 2 F1 0.201662 0.185484 4 H1 - 3 C1 0.922334 0.971094 5 H2 - 3 C1 0.931285 0.977753 6 C2 - 3 C1 0.968034 1.063601 6 C2 - 13 C 0.957186 1.022628 6 C2 - 8 H4 0.927205 0.959218 6 C2 - 7 H3 0.918453 0.956513 7 H3 - 6 C2 0.918453 0.956513 8 H4 - 6 C2 0.927205 0.959218 9 C - 10 C 0.957527 1.021693 9 C - 18 C 0.957309 1.021457 9 C - 12 H 0.936362 0.964327 9 C - 11 H 0.936351 0.963887 10 C - 13 C 0.957951 1.023406 10 C - 9 C 0.957527 1.021693 10 C - 15 H 0.936127 0.962840 10 C - 14 H 0.936072 0.963392 11 H - 9 C 0.936351 0.963887 12 H - 9 C 0.936362 0.964327 13 C - 10 C 0.957951 1.023406 13 C - 6 C2 0.957186 1.022628 13 C - 16 H 0.934137 0.960548 13 C - 17 H 0.932540 0.961969 14 H - 10 C 0.936072 0.963392 15 H - 10 C 0.936127 0.962840 16 H - 13 C 0.934137 0.960548 17 H - 13 C 0.932540 0.961969 18 C - 9 C 0.957309 1.021457 18 C - 21 C 0.956420 1.019462 18 C - 19 H 0.936236 0.963706 18 C - 20 H 0.936232 0.963871 19 H - 18 C 0.936236 0.963706 20 H - 18 C 0.936232 0.963871 21 C - 24 C 0.969470 1.033663 21 C - 18 C 0.956420 1.019462 21 C - 22 H 0.938518 0.967236 21 C - 23 H 0.938498 0.967372 22 H - 21 C 0.938518 0.967236 23 H - 21 C 0.938498 0.967372 24 C - 21 C 0.969470 1.033663 24 C - 26 H 0.956106 0.984936 24 C - 25 H 0.952869 0.979792 24 C - 27 H 0.952847 0.979861 25 H - 24 C 0.952869 0.979792 26 H - 24 C 0.956106 0.984936 27 H - 24 C 0.952847 0.979861 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.708668 2 F1 0.305529 3 C1 3.663703 4 H1 0.983437 5 H2 0.985261 6 C2 3.869777 7 H3 0.993324 8 H4 0.998946 9 C 3.875267 10 C 3.874935 11 H 0.999253 12 H 0.999002 13 C 3.873935 14 H 0.999185 15 H 0.999555 16 H 0.999054 17 H 0.996580 18 C 3.874915 19 H 0.999328 20 H 0.999228 21 C 3.876632 22 H 0.998959 23 H 0.998869 24 C 3.876012 25 H 0.998795 26 H 0.998578 27 H 0.998758 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.98122 11.56663 17.54785 -0.54785 2 F1 3.99796 5.83883 9.83679 -0.83679 3 C1 3.38952 2.51724 5.90676 0.09324 4 H1 0.87130 0.87130 0.12870 5 H2 0.87860 0.87860 0.12140 6 C2 3.31265 2.73483 6.04748 -0.04748 7 H3 0.91829 0.91829 0.08171 8 H4 0.96754 0.96754 0.03246 9 C 3.31720 2.74526 6.06246 -0.06246 10 C 3.31692 2.74312 6.06005 -0.06005 11 H 0.97267 0.97267 0.02733 12 H 0.96842 0.96842 0.03158 13 C 3.31744 2.75488 6.07232 -0.07232 14 H 0.97145 0.97145 0.02855 15 H 0.97891 0.97891 0.02109 16 H 0.96924 0.96924 0.03076 17 H 0.94152 0.94152 0.05848 18 C 3.31951 2.74678 6.06629 -0.06629 19 H 0.97408 0.97408 0.02592 20 H 0.97222 0.97222 0.02778 21 C 3.31703 2.74829 6.06531 -0.06531 22 H 0.96773 0.96773 0.03227 23 H 0.96636 0.96636 0.03364 24 C 3.32999 2.79403 6.12403 -0.12403 25 H 0.96528 0.96528 0.03472 26 H 0.96230 0.96230 0.03770 27 H 0.96475 0.96475 0.03525 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.98122 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.95689 1.61402 1.99573 2 F1 1s 2.00000 2 F1 2s 1.99797 2 F1 2p 1.98802 1.86314 1.98767 3 C1 1s 1.99998 3 C1 2s 1.38954 3 C1 2p 0.93086 0.60080 0.98557 4 H1 1s 0.87130 5 H2 1s 0.87860 6 C2 1s 1.99999 6 C2 2s 1.31266 6 C2 2p 0.87499 0.95909 0.90075 7 H3 1s 0.91829 8 H4 1s 0.96754 9 C 1s 1.99999 9 C 2s 1.31721 9 C 2p 0.90090 0.93689 0.90747 10 C 1s 1.99999 10 C 2s 1.31693 10 C 2p 0.91113 0.93200 0.89999 11 H 1s 0.97267 12 H 1s 0.96842 13 C 1s 1.99999 13 C 2s 1.31745 13 C 2p 0.89112 0.94851 0.91524 14 H 1s 0.97145 15 H 1s 0.97891 16 H 1s 0.96924 17 H 1s 0.94152 18 C 1s 1.99999 18 C 2s 1.31952 18 C 2p 0.90944 0.93444 0.90289 19 H 1s 0.97408 20 H 1s 0.97222 21 C 1s 1.99999 21 C 2s 1.31704 21 C 2p 0.89881 0.93800 0.91148 22 H 1s 0.96773 23 H 1s 0.96636 24 C 1s 1.99999 24 C 2s 1.33000 24 C 2p 0.92144 0.94245 0.93014 25 H 1s 0.96528 26 H 1s 0.96230 27 H 1s 0.96475 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -101.492797 CL1 1 2.000 2 1 -24.400143 F1 2 2.000 3 1 -10.157251 C 24 2.000 4 1 -10.156369 C 21 2.000 5 1 -10.145448 C 18 2.000 6 1 -10.140338 C1 3 2.000 7 1 -10.132951 C 9 2.000 8 1 -10.118824 C 10 2.000 9 1 -10.096122 C 13 2.000 10 1 -10.087797 C2 6 2.000 11 1 -9.363351 CL1 1 2.000 12 1 -7.071538 CL1 1 2.000 13 1 -7.066759 CL1 1 2.000 14 1 -7.066700 CL1 1 2.000 15 1 -0.807140 F1 2 2.000 16 1 -0.579073 CL1 1 2.000 17 1 -0.436276 C 24 0.999 C 21 0.972 (other: 0.029) 18 1 -0.429626 C 21 1.000 C 18 0.966 (other: 0.034) 19 1 -0.419879 C 18 1.016 C 9 0.950 (other: 0.034) 20 1 -0.415479 C 24 1.037 H 26 0.949 21 1 -0.413965 C 24 1.034 H 27 0.951 22 1 -0.413956 C 24 1.034 H 25 0.951 23 1 -0.406993 C 21 1.029 H 23 0.949 (other: 0.022) 24 1 -0.406720 C 21 1.027 H 22 0.950 (other: 0.023) 25 1 -0.406596 C 9 1.020 C 10 0.947 (other: 0.034) 26 1 -0.396435 C 18 1.022 H 20 0.954 (other: 0.024) 27 1 -0.396185 C 18 1.020 H 19 0.957 (other: 0.024) 28 1 -0.390052 C 10 1.033 C 13 0.932 (other: 0.035) 29 1 -0.384591 C 9 1.027 H 12 0.950 (other: 0.023) 30 1 -0.383886 C 9 1.021 H 11 0.955 (other: 0.024) 31 1 -0.382753 C1 3 1.171 H1 4 0.821 32 1 -0.376493 C1 3 1.001 C2 6 0.941 H1 4 0.024 (other: 0.035) 33 1 -0.369188 C 10 1.023 H 14 0.953 (other: 0.024) 34 1 -0.369019 C 13 1.007 C2 6 0.954 (other: 0.039) 35 1 -0.367968 C 10 1.013 H 15 0.963 (other: 0.025) 36 1 -0.367802 C1 3 1.133 H2 5 0.849 37 1 -0.351581 C 13 1.063 H 17 0.916 (other: 0.021) 38 1 -0.349578 C2 6 1.089 H3 7 0.879 C1 3 0.022 39 1 -0.347763 C 13 1.025 H 16 0.951 (other: 0.024) 40 1 -0.342362 C2 6 1.023 H4 8 0.944 (other: 0.033) 41 1 -0.203585 CL1 1 1.543 C1 3 0.425 (other: 0.032) 42 1 -0.134310 CL1 1 1.993 43 1 -0.132715 CL1 1 1.998 44 1 -0.114987 F1 2 1.852 C1 3 0.127 (other: 0.021) 45 1 -0.098827 F1 2 1.987 46 1 -0.093242 F1 2 1.993 Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 14.86 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 13 88.13 1000 520 4100 1001 1002 1003 1004 1005 9001 1800 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS CHANGE-E GRID 700 1800(1) 2100 GEOM GRID RKS PROGRAMS * TOTAL IBBA KS INT IBBA CCSD(T) HF KS INT IBBA KS CPU TIMES * 7629.15 0.88 251.22 150.69 2.05 756.05 7.61 28.80 9.82 0.87 248.12 REAL TIME * 8314.39 SEC DISK USED * 24.09 GB SF USED * 465.42 MB GA USED * 3.44 MB (max) 3.44 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=RKS/LOCAL(IBO) (state 1.1) Mulliken population on active atoms 1- 10 2.000004 1.999921 0.000000 0.000000 0.000000 2.001094 0.000021 0.000391 0.003427 2.010018 11- 20 2.000190 2.000038 2.000037 2.000003 2.003538 2.001016 0.000019 0.000032 0.000434 0.000000 21- 30 0.000001 0.000001 0.000004 0.000006 0.001056 0.000007 0.000009 0.009186 0.000218 0.000072 31- 40 1.988787 2.006542 0.003704 0.910054 0.001588 1.997470 0.042043 2.028128 0.031821 2.058115 41- 46 1.994564 1.991880 1.997416 2.001828 1.994639 1.990903 Total population of LMOs on active atoms = 43.0702 Atoms in active region: C1 H1 H2 F1 CL1 C2 H3 H4 MOs in active region: 34.1 31.1 46.1 42.1 41.1 45.1 43.1 36.1 2.1 14.1 1.1 13.1 12.1 11.1 16.1 6.1 44.1 15.1 32.1 10.1 38.1 40.1 Total number of electrons: 92.0000 Number of frozen electrons: 48.0000 Number of active electrons: 44.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: XC-M06 Factor: 1.0000 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 =154 Number of functions on enviorment atoms =264 Mulliken net orbital population of ALL AOs = 26.76230582 Mulliken net orbital population of active AOs = 25.44346720 Mulliken net opbital population on environment AOs = 1.31883861 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 158 159 166 167 168 189 161-180 190 197 198 199 225 229 230 231 232 233 234 236 237 239 240 241 242 262 268 273 181-185 274 279 280 288 331 Keeping basis centres : 1 [CL] 2 [F] 3 [C] 4 [H] 5 [H] 6 [C] 7 [H] 8 [H] 9 [C] 10 [C] 12 [H] 13 [C] 14 [H] 15 [H] 16 [H] 17 [H] 18 [C] 21 [C] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 158 159 166 167 168 189 161-180 190 197 198 199 225 229 230 231 232 233 234 235 236 237 238 239 240 241 242 262 181-187 268 273 274 279 280 288 331 Number of functions is being trimmed from 418 to 187 Trimmed basis set is: Basis set: RE-BASIS Basis size: 187 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 0.100568 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 0.100568 1.000000 11 s 0.103072 1.000000 12 s 13575.349682 0.000606 12 s 2035.233368 0.004698 12 s 463.225624 0.024332 12 s 131.200196 0.097400 12 s 42.853016 0.301956 12 s 15.584186 0.662336 12 s 6.206714 0.655953 12 s 2.576490 0.375856 12 s 0.576963 1.000000 12 s 0.229728 1.000000 12 s 0.095164 1.000000 12 p 34.697232 0.011327 12 p 7.958262 0.076170 12 p 2.378083 0.301923 12 p 0.814332 0.727850 12 p 0.288875 1.000000 12 p 0.100568 1.000000 13 s 0.103072 1.000000 14 s 0.103072 1.000000 15 s 0.327230 1.000000 15 s 0.103072 1.000000 16 s 0.327230 1.000000 16 s 0.103072 1.000000 17 s 0.095164 1.000000 18 s 0.095164 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 418 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 13575.349682 0.000606 9 s 2035.233368 0.004698 9 s 463.225624 0.024332 9 s 131.200196 0.097400 9 s 42.853016 0.301956 9 s 15.584186 0.662336 9 s 6.206714 0.655953 9 s 2.576490 0.375856 9 s 0.576963 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 34.697232 0.011327 9 p 7.958262 0.076170 9 p 2.378083 0.301923 9 p 0.814332 0.727850 9 p 0.288875 1.000000 9 p 0.100568 1.000000 9 d 1.097000 0.577350 9 d 0.318000 0.577350 9 f 0.761000 0.258199 10 s 13575.349682 0.000606 10 s 2035.233368 0.004698 10 s 463.225624 0.024332 10 s 131.200196 0.097400 10 s 42.853016 0.301956 10 s 15.584186 0.662336 10 s 6.206714 0.655953 10 s 2.576490 0.375856 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 10 d 1.097000 0.577350 10 d 0.318000 0.577350 10 f 0.761000 0.258199 11 s 34.061341 0.025439 11 s 5.123575 0.190086 11 s 1.164663 0.852441 11 s 0.327230 1.000000 11 s 0.103072 1.000000 11 p 0.800000 1.000000 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 34.061341 0.025439 14 s 5.123575 0.190086 14 s 1.164663 0.852441 14 s 0.327230 1.000000 14 s 0.103072 1.000000 14 p 0.800000 1.000000 15 s 34.061341 0.025439 15 s 5.123575 0.190086 15 s 1.164663 0.852441 15 s 0.327230 1.000000 15 s 0.103072 1.000000 15 p 0.800000 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 16 p 0.800000 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 17 p 0.800000 1.000000 18 s 13575.349682 0.000606 18 s 2035.233368 0.004698 18 s 463.225624 0.024332 18 s 131.200196 0.097400 18 s 42.853016 0.301956 18 s 15.584186 0.662336 18 s 6.206714 0.655953 18 s 2.576490 0.375856 18 s 0.576963 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 34.697232 0.011327 18 p 7.958262 0.076170 18 p 2.378083 0.301923 18 p 0.814332 0.727850 18 p 0.288875 1.000000 18 p 0.100568 1.000000 18 d 1.097000 0.577350 18 d 0.318000 0.577350 18 f 0.761000 0.258199 19 s 34.061341 0.025439 19 s 5.123575 0.190086 19 s 1.164663 0.852441 19 s 0.327230 1.000000 19 s 0.103072 1.000000 19 p 0.800000 1.000000 20 s 34.061341 0.025439 20 s 5.123575 0.190086 20 s 1.164663 0.852441 20 s 0.327230 1.000000 20 s 0.103072 1.000000 20 p 0.800000 1.000000 21 s 13575.349682 0.000606 21 s 2035.233368 0.004698 21 s 463.225624 0.024332 21 s 131.200196 0.097400 21 s 42.853016 0.301956 21 s 15.584186 0.662336 21 s 6.206714 0.655953 21 s 2.576490 0.375856 21 s 0.576963 1.000000 21 s 0.229728 1.000000 21 s 0.095164 1.000000 21 p 34.697232 0.011327 21 p 7.958262 0.076170 21 p 2.378083 0.301923 21 p 0.814332 0.727850 21 p 0.288875 1.000000 21 p 0.100568 1.000000 21 d 1.097000 0.577350 21 d 0.318000 0.577350 21 f 0.761000 0.258199 22 s 34.061341 0.025439 22 s 5.123575 0.190086 22 s 1.164663 0.852441 22 s 0.327230 1.000000 22 s 0.103072 1.000000 22 p 0.800000 1.000000 23 s 34.061341 0.025439 23 s 5.123575 0.190086 23 s 1.164663 0.852441 23 s 0.327230 1.000000 23 s 0.103072 1.000000 23 p 0.800000 1.000000 24 s 13575.349682 0.000606 24 s 2035.233368 0.004698 24 s 463.225624 0.024332 24 s 131.200196 0.097400 24 s 42.853016 0.301956 24 s 15.584186 0.662336 24 s 6.206714 0.655953 24 s 2.576490 0.375856 24 s 0.576963 1.000000 24 s 0.229728 1.000000 24 s 0.095164 1.000000 24 p 34.697232 0.011327 24 p 7.958262 0.076170 24 p 2.378083 0.301923 24 p 0.814332 0.727850 24 p 0.288875 1.000000 24 p 0.100568 1.000000 24 d 1.097000 0.577350 24 d 0.318000 0.577350 24 f 0.761000 0.258199 25 s 34.061341 0.025439 25 s 5.123575 0.190086 25 s 1.164663 0.852441 25 s 0.327230 1.000000 25 s 0.103072 1.000000 25 p 0.800000 1.000000 26 s 34.061341 0.025439 26 s 5.123575 0.190086 26 s 1.164663 0.852441 26 s 0.327230 1.000000 26 s 0.103072 1.000000 26 p 0.800000 1.000000 27 s 34.061341 0.025439 27 s 5.123575 0.190086 27 s 1.164663 0.852441 27 s 0.327230 1.000000 27 s 0.103072 1.000000 27 p 0.800000 1.000000 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 H 0.00 3.609091549 1.530324782 -2.090766528 12 C 0.00 -1.209942505 0.325393831 -0.387365510 13 H 0.00 1.527616805 1.966879863 2.133837166 14 H 0.00 1.304041417 -1.331697559 2.364400761 15 H 0.00 -1.447900598 -1.413148534 -1.487526265 16 H 0.00 -1.224073877 1.912739209 -1.710908900 17 C 0.00 6.134791773 -0.113719939 0.647614812 18 C 0.00 8.419854272 -0.378177661 -1.101508130 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-12 2.882355609 9-10 2.889838942 9-11 2.071428393 9-17 2.889478471 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096152700) ( 1.529046159) 10-12 2.887316746 10-13 2.072429977 10-14 2.073943143 12-15 2.071112575 12-16 2.066792721 ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) ( 1.093699608) 17-18 2.889788847 ( 1.529210402) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-12 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-12-10 113.36307275 6-12-15 109.33544431 6-12-16 107.06590513 7- 6- 8 109.11885369 7- 6-12 109.12904627 8- 6-12 110.42089120 9-10-12 113.68812808 9-10-13 109.07870617 9-10-14 109.07009732 9-17-18 113.94273030 10- 9-11 109.01798456 10- 9-17 113.96204739 10-12-15 109.41083830 10-12-16 109.81104211 11- 9-17 109.22084764 12-10-13 109.08793393 12-10-14 109.51364399 13-10-14 106.12566328 15-12-16 107.68260861 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 302 NUMBER OF SYMMETRY AOS: 281 NUMBER OF CONTRACTIONS: 187 ( 187A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.143E-03 0.449E-03 0.626E-03 0.909E-03 0.170E-02 0.219E-02 0.301E-02 0.381E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 514.064 MB (compressed) written to integral file ( 37.9%) Node minimum: 126.878 MB, node maximum: 131.072 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 38623260. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 169700096. AND WROTE 31320536. INTEGRALS IN 91 RECORDS. CPU TIME: 4.83 SEC, REAL TIME: 5.77 SEC SORT2 READ 125354083. AND WROTE 154501831. INTEGRALS IN 1936 RECORDS. CPU TIME: 1.44 SEC, REAL TIME: 7.42 SEC Node minimum: 38618866. Node maximum: 38632050. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Use fine grid record 1800.2 for energy threshold 1.0D-06 Warning: extending grid record 1800.2 from 1365 to 1569 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 78668 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 0.2 Created sensible starting orbitals ekern(old,new): -86.901563167720951 139.01966210987209 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 CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 H 0.00 3.609091549 1.530324782 -2.090766528 12 C 0.00 -1.209942505 0.325393831 -0.387365510 13 H 0.00 1.527616805 1.966879863 2.133837166 14 H 0.00 1.304041417 -1.331697559 2.364400761 15 H 0.00 -1.447900598 -1.413148534 -1.487526265 16 H 0.00 -1.224073877 1.912739209 -1.710908900 17 C 0.00 6.134791773 -0.113719939 0.647614812 18 C 0.00 8.419854272 -0.378177661 -1.101508130 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-12 2.882355609 9-10 2.889838942 9-11 2.071428393 9-17 2.889478471 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096152700) ( 1.529046159) 10-12 2.887316746 10-13 2.072429977 10-14 2.073943143 12-15 2.071112575 12-16 2.066792721 ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) ( 1.093699608) 17-18 2.889788847 ( 1.529210402) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-12 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-12-10 113.36307275 6-12-15 109.33544431 6-12-16 107.06590513 7- 6- 8 109.11885369 7- 6-12 109.12904627 8- 6-12 110.42089120 9-10-12 113.68812808 9-10-13 109.07870617 9-10-14 109.07009732 9-17-18 113.94273030 10- 9-11 109.01798456 10- 9-17 113.96204739 10-12-15 109.41083830 10-12-16 109.81104211 11- 9-17 109.22084764 12-10-13 109.08793393 12-10-14 109.51364399 13-10-14 106.12566328 15-12-16 107.68260861 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 302 NUMBER OF SYMMETRY AOS: 281 NUMBER OF CONTRACTIONS: 187 ( 187A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.143E-03 0.449E-03 0.626E-03 0.909E-03 0.170E-02 0.219E-02 0.301E-02 0.381E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 514.064 MB (compressed) written to integral file ( 37.9%) Node minimum: 123.470 MB, node maximum: 132.645 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 38623260. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 169700096. AND WROTE 31320536. INTEGRALS IN 91 RECORDS. CPU TIME: 6.37 SEC, REAL TIME: 7.33 SEC SORT2 READ 125354083. AND WROTE 154501831. INTEGRALS IN 2000 RECORDS. CPU TIME: 1.87 SEC, REAL TIME: 6.96 SEC Node minimum: 38618866. Node maximum: 38632050. 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 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 94.62 1000 520 4100 1001 1002 1003 1004 1005 700 2100 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS GEOM RKS 701 702 1006 5100 9000 9001 5000 GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA KS INT IBBA CCSD(T) HF KS INT IBBA CPU TIMES * 7703.61 13.30 0.88 251.22 150.69 2.05 756.05 7.61 28.80 9.82 0.87 REAL TIME * 8413.30 SEC DISK USED * 24.09 GB SF USED * 465.42 MB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 78668 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.3 153032 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 22+ 22- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 22 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 -839.13077569 764.436140 -60.11602 3.07080 1.88898 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 78668 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.665D-01 -834.87648115 1071.393951 39.76105 23.49691 12.51959 1 diag 3 0.495D+01 0.957D-01 -857.99737567 894.136410 16.06254 -39.02052 -0.88782 2 diag 4 0.290D+00 0.539D-01 -821.12253701 1018.743087 36.19386 74.60679 3.27519 3 diag 5 0.265D+00 0.902D-01 -873.14361322 909.519450 9.31407 0.80572 0.95855 4 diag 6 0.136D+00 0.241D-01 -873.91545149 882.431472 12.17018 0.31349 2.22057 5 diag 7 0.632D-01 0.155D-01 -874.85212375 871.943055 7.73740 -1.57138 -0.02466 6 diag 8 0.293D-01 0.486D-02 -874.92222888 872.400407 7.15627 -1.82697 0.43424 7 orth 9 0.146D-01 0.208D-02 -874.93735776 871.916125 7.55861 -1.77786 0.34713 8 diag 10 0.343D-02 0.717D-03 -874.93851941 873.097332 7.52967 -1.75011 0.37340 9 diag 11 0.200D-02 0.222D-03 -874.93876836 872.914567 7.54107 -1.75992 0.38960 9 diag 12 0.294D-03 0.593D-04 -874.93873361 872.887776 7.53926 -1.78484 0.38019 9 diag 13 0.156D-03 0.215D-04 -874.93873642 872.891312 7.53890 -1.78104 0.38129 9 diag 14 0.270D-04 0.518D-05 -874.93873678 872.895274 7.53930 -1.77885 0.38120 9 diag 15 0.895D-05 0.259D-05 -874.93873541 872.896214 7.53865 -1.78088 0.38128 0 orth Final occupancy: 22 !RKS STATE 1.1 Energy -874.938735413258 Nuclear energy -86.90156317 One-electron energy -1186.41950202 Two-electron energy 436.44810722 Projector correction 0.1937E-01 SCF exchange energy -49.89094277 Factor= 0.2700 Density functional -38.08514260 XC-M06=-38.08514260 Virial quotient -1.36950053 !RKS STATE 1.1 Dipole moment 7.53865403 -1.78088108 0.38127826 Dipole moment /Debye 19.16009232 -4.52625174 0.96904919 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.494850 -24.403833 -10.147955 -10.102189 -9.365549 -7.073602 -7.068739 -7.068690 -0.831047 -0.651943 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.595060 -0.471401 -0.329640 -0.283903 -0.261125 -0.234168 -0.174186 -0.128884 -0.128299 -0.089995 21.1 22.1 23.1 24.1 -0.088421 -0.083833 0.155274 0.208714 HOMO 22.1 -0.083833 = -2.2812eV LUMO 23.1 0.155274 = 4.2252eV LUMO-HOMO 0.239107 = 6.5064eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.77 500 610 700 702 900 950 970 1006 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 19 95.44 1000 520 4100 1001 1002 1003 1004 1005 700 2100 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS GEOM RKS 701 702 1006 5100 9000 9001 5000 1800 2101 GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS PROGRAMS * TOTAL KS INT IBBA KS INT IBBA CCSD(T) HF KS INT CPU TIMES * 7737.94 34.33 13.30 0.88 251.22 150.69 2.05 756.05 7.61 28.80 9.82 REAL TIME * 8450.32 SEC DISK USED * 24.09 GB SF USED * 465.42 MB GA USED * 3.44 MB (max) 2.52 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(7) = -874.93873541 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 22+ 22- 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 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -873.27398104 800.055438 7.53865 -1.78088 0.38128 0 start 2 0.000D+00 0.586D-02 -873.31329210 798.860713 7.62683 -1.91352 0.38959 1 diag 3 0.524D-02 0.770D-03 -873.31472794 799.377087 7.63185 -1.93017 0.40939 2 diag 4 0.197D-02 0.279D-03 -873.31527117 799.298340 7.64642 -1.91185 0.41227 3 diag 5 0.514D-03 0.121D-03 -873.31530447 799.239894 7.64837 -1.91071 0.41508 4 diag 6 0.146D-03 0.349D-04 -873.31529222 799.280302 7.64920 -1.91097 0.41685 5 diag 7 0.620D-04 0.126D-04 -873.31529486 799.273387 7.65021 -1.90881 0.41736 6 diag 8 0.238D-04 0.391D-05 -873.31529404 799.271925 7.65032 -1.90889 0.41751 7 orth 9 0.862D-05 0.111D-05 -873.31529386 799.272733 7.65039 -1.90867 0.41755 8 diag 10 0.253D-05 0.246D-06 -873.31529377 799.272690 7.65042 -1.90864 0.41756 9 diag 11 0.616D-06 0.648D-07 -873.31529371 799.272703 7.65042 -1.90863 0.41756 0 orth Final occupancy: 22 !RHF STATE 1.1 Energy -873.315293710138 Nuclear energy -86.90156317 One-electron energy -1186.07206214 Two-electron energy 399.63635149 Projector correction 0.2198E-01 Virial quotient -1.36757992 !RHF STATE 1.1 Dipole moment 7.65041971 -1.90863215 0.41756315 Dipole moment /Debye 19.44415372 -4.85094129 1.06127014 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -104.608453 -25.899282 -11.162262 -11.092909 -10.336655 -7.803213 -7.802624 -7.802602 -1.164231 -0.913571 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.834580 -0.691569 -0.500825 -0.435238 -0.409092 -0.379759 -0.299796 -0.267390 -0.261805 -0.251288 21.1 22.1 23.1 24.1 -0.250125 -0.232409 0.308254 0.323612 HOMO 22.1 -0.232409 = -6.3242eV LUMO 23.1 0.308254 = 8.3880eV LUMO-HOMO 0.540663 = 14.7122eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.77 500 610 700 702 900 950 970 1006 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 20 96.96 1000 520 4100 1001 1002 1003 1004 1005 700 2100 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS GEOM RKS 701 702 1006 5100 9000 9001 5000 1800 2101 2102 GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL HF KS INT IBBA KS INT IBBA CCSD(T) HF KS CPU TIMES * 7746.31 8.36 34.33 13.30 0.88 251.22 150.69 2.05 756.05 7.61 28.80 REAL TIME * 8460.29 SEC DISK USED * 24.09 GB SF USED * 465.42 MB GA USED * 3.44 MB (max) 2.52 MB (current) ********************************************************************************************************************************** 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: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Number of external orbitals: 165 ( 165 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 14 Number of N-2 electron functions: 105 Number of singly external CSFs: 2310 Number of doubly external CSFs: 2669205 Total number of CSFs: 2671516 Length of J-op integral file: 0.00 MB Length of K-op integral file: 2.40 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 81.23 Mwords without degradation in triples Integral transformation finished. Total CPU: 32.78 sec, npass= 1 Memory used: 56.12 MW Reference energy: -873.33727383 MP2 singlet pair energy: -0.49766547 MP2 triplet pair energy: -0.28505634 MP2 correlation energy: -0.78272181 MP2 total energy: -874.11999563 SCS-MP2 correlation energy: -0.77456695 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -874.11184078 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.24594548 -0.82274931 -874.16002314 -0.04002750 -0.01757398 0.63D-02 0.40D-02 1 1 67.13 34.37 2 1.26296631 -0.82403912 -874.16131294 -0.00128981 -0.01877223 0.14D-03 0.86D-03 2 2 101.83 35.16 3 1.27053387 -0.82451537 -874.16178920 -0.00047625 -0.00343789 0.26D-03 0.57D-04 3 3 136.64 35.58 4 1.27374904 -0.82443736 -874.16171119 0.00007801 -0.00112754 0.58D-04 0.10D-04 4 4 171.42 35.64 5 1.27612919 -0.82437099 -874.16164481 0.00006638 -0.00053775 0.96D-05 0.24D-05 5 5 206.37 35.72 6 1.27715243 -0.82435309 -874.16162692 0.00001790 -0.00010874 0.23D-05 0.35D-06 6 6 241.67 35.83 7 1.27755047 -0.82433095 -874.16160478 0.00002213 -0.00002641 0.23D-06 0.11D-06 6 1 277.04 35.89 8 1.27766259 -0.82432381 -874.16159764 0.00000714 -0.00002035 0.10D-06 0.16D-07 6 2 312.38 35.97 9 1.27767857 -0.82432386 -874.16159769 -0.00000005 0.00000203 0.17D-07 0.63D-08 6 4 347.80 36.00 10 1.27768754 -0.82432375 -874.16159758 0.00000012 -0.00000032 0.46D-08 0.98D-09 6 6 383.20 36.03 Norm of t1 vector: 0.12122975 S-energy: 0.00000108 T1 diagnostic: 0.01620001 D1 diagnostic: 0.07340510 Total CPU time for triples: 603.80 sec RESULTS ======= Reference energy -873.337273828834 CCSD singlet pair energy -0.560712689412 CCSD triplet pair energy -0.263612134454 CCSD correlation energy -0.824323747169 Triples (T) contribution -0.030248284290 Total correlation energy -0.854572031459 CCSD total energy -874.161597576003 CCSD[T] energy -874.193839929905 CCSD-T energy -874.191170990204 !CCSD(T) total energy -874.191845860293 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 33.24 1.86 35.10 35.25 CCSD iterations 350.02 5.69 355.71 360.51 Triples 603.80 6.14 609.94 610.30 Program statistics: Available memory in ccsd: 499999116 Min. memory needed in ccsd: 6864349 Max. memory used in ccsd: 9235718 Max. memory used in cckext: 7706289 (10 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 306.56 500 610 700 702 900 950 970 1006 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 20 96.96 1000 520 4100 1001 1002 1003 1004 1005 700 2100 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS GEOM RKS 701 702 1006 5100 9000 9001 5000 1800 2101 2102 GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) HF CPU TIMES * 8733.60 987.29 8.36 34.33 13.30 0.88 251.22 150.69 2.05 756.05 7.61 REAL TIME * 9467.06 SEC DISK USED * 24.19 GB SF USED * 548.15 MB GA USED * 3.44 MB (max) 2.52 MB (current) ********************************************************************************************************************************** SETTING FINAL(7) = -874.19184586 AU SETTING CORRECT(7) = -0.08585125 AU SETTING FINAL_CORRECT(7) = -874.27769711 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2102.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2102.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 58 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: 22 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization:1162 iter; Final gradient 0.10E-05 Iterative localization: IB/PM, 15 iter; Final gradient 0.37E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.550610 0.759039 1 CL1 - 2 F1 0.021675 0.006883 2 F1 - 3 C1 0.101827 0.119447 2 F1 - 1 CL1 0.021675 0.006883 3 C1 - 5 H2 0.929828 0.989563 3 C1 - 6 C2 0.929372 1.075687 3 C1 - 4 H1 0.928707 0.981371 3 C1 - 1 CL1 0.550610 0.759039 3 C1 - 2 F1 0.101827 0.119447 3 C1 - 12 C 0.030559 1.056763 4 H1 - 3 C1 0.928707 0.981371 5 H2 - 3 C1 0.929828 0.989563 6 C2 - 3 C1 0.929372 1.075687 6 C2 - 8 H4 0.901428 0.985832 6 C2 - 7 H3 0.891818 0.981183 6 C2 - 12 C 0.175570 3.794889 6 C2 - 10 C 0.052362 2.473748 7 H3 - 6 C2 0.891818 0.981183 7 H3 - 12 C 0.036734 0.969237 8 H4 - 6 C2 0.901428 0.985832 8 H4 - 12 C 0.037985 0.951780 9 C - 12 C 0.106559 2.788692 9 C - 10 C 0.030077 3.081574 10 C - 12 C 0.551572 3.394465 10 C - 6 C2 0.052362 2.473748 10 C - 9 C 0.030077 3.081574 12 C - 10 C 0.551572 3.394465 12 C - 6 C2 0.175570 3.794889 12 C - 9 C 0.106559 2.788692 12 C - 8 H4 0.037985 0.951780 12 C - 7 H3 0.036734 0.969237 12 C - 3 C1 0.030559 1.056763 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.622123 2 F1 0.151444 3 C1 3.522804 4 H1 0.981338 5 H2 0.977299 6 C2 3.018867 7 H3 0.987886 8 H4 0.994683 9 C 0.153661 10 C 0.681930 11 H 0.008049 12 C 0.963300 13 H 0.002693 14 H 0.011986 15 H 0.009913 16 H 0.010431 17 C 0.002843 18 C 0.000555 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.97879 11.64060 17.61939 -0.61939 2 F1 3.99800 5.92409 9.92209 -0.92209 3 C1 3.37846 2.37195 5.75041 0.24959 4 H1 0.86339 0.86339 0.13661 5 H2 0.84933 0.84933 0.15067 6 C2 2.57047 2.40320 4.97368 1.02632 7 H3 0.88994 0.88994 0.11006 8 H4 0.92708 0.92708 0.07292 9 C 0.06675 0.01313 0.07988 -0.07988 10 C 0.14983 0.26653 0.41636 -0.41636 11 H 0.00403 0.00403 -0.00403 12 C 1.49013 0.19503 1.68516 -1.68516 13 H 0.00135 0.00135 -0.00135 14 H 0.00601 0.00601 -0.00601 15 H 0.00497 0.00497 -0.00497 16 H 0.00523 0.00523 -0.00523 17 C 0.00051 0.00092 0.00142 -0.00142 18 C 0.00015 0.00013 0.00028 -0.00028 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.97879 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.96461 1.67949 1.99651 2 F1 1s 2.00000 2 F1 2s 1.99801 2 F1 2p 1.99315 1.93853 1.99240 3 C1 1s 1.99998 3 C1 2s 1.37849 3 C1 2p 0.91219 0.46479 0.99497 4 H1 1s 0.86339 5 H2 1s 0.84933 6 C2 1s 1.94893 6 C2 2s 0.62154 6 C2 2p 0.48959 0.95713 0.95648 7 H3 1s 0.88994 8 H4 1s 0.92708 9 C 1s 0.00420 9 C 2s 0.06255 9 C 2p 0.00535 0.00009 0.00769 10 C 1s 0.13034 10 C 2s 0.01949 10 C 2p 0.22441 0.02799 0.01412 11 H 1s 0.00403 12 C 1s 0.03591 12 C 2s 1.45422 12 C 2p 0.12368 0.02795 0.04341 13 H 1s 0.00135 14 H 1s 0.00601 15 H 1s 0.00497 16 H 1s 0.00523 17 C 1s 0.00005 17 C 2s 0.00045 17 C 2p 0.00012 0.00017 0.00062 18 C 1s 0.00015 18 C 2s 0.00000 18 C 2p 0.00009 0.00003 0.00000 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -104.608312 CL1 1 2.000 2 1 -25.894842 F1 2 2.000 3 1 -11.160755 C1 3 2.000 4 1 -11.021081 C2 6 1.986 5 1 -10.336287 CL1 1 2.000 6 1 -7.803189 CL1 1 2.000 7 1 -7.802564 CL1 1 2.000 8 1 -7.802299 CL1 1 2.000 9 1 -1.118218 F1 2 2.000 10 1 -0.802625 CL1 1 2.000 11 1 -0.658740 C 12 1.545 C 10 0.359 C 9 0.069 (other: 0.027) 12 1 -0.585088 C1 3 1.170 H2 5 0.817 13 1 -0.579114 C1 3 1.166 H1 4 0.823 14 1 -0.539608 C1 3 0.961 C2 6 0.931 C 10 0.025 C 12 0.024 H1 4 0.023 (other: 0.036) 15 1 -0.489095 C2 6 0.997 H4 8 0.914 C 12 0.049 (other: 0.040) 16 1 -0.488343 C2 6 1.036 H3 7 0.869 C 12 0.052 (other: 0.042) 17 1 -0.332551 CL1 1 1.622 C1 3 0.354 (other: 0.024) 18 1 -0.302145 F1 2 1.933 C1 3 0.059 19 1 -0.283016 F1 2 1.993 20 1 -0.269756 F1 2 1.995 21 1 -0.263952 CL1 1 1.994 22 1 -0.258101 CL1 1 1.998 Localized orbitals saved to record 2102.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 306.56 500 610 700 702 900 950 970 1006 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 20 97.24 1000 520 4100 1001 1002 1003 1004 1005 700 2100 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS GEOM RKS 701 702 1006 5100 9000 9001 5000 1800 2101 2102 GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) CPU TIMES * 8736.04 2.43 987.29 8.36 34.33 13.30 0.88 251.22 150.69 2.05 756.05 REAL TIME * 9470.14 SEC DISK USED * 24.19 GB SF USED * 548.15 MB GA USED * 3.44 MB (max) 2.52 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 8.00000000 SETTING BASIS = TZVP ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 6.00 3.600185270 -0.038110107 -0.737715064 10 C 6.00 1.315317413 0.238730991 1.009828067 11 H 1.00 3.389756707 -1.763619031 -1.866091320 12 H 1.00 3.609091549 1.530324782 -2.090766528 13 C 6.00 -1.209942505 0.325393831 -0.387365510 14 H 1.00 1.527616805 1.966879863 2.133837166 15 H 1.00 1.304041417 -1.331697559 2.364400761 16 H 1.00 -1.447900598 -1.413148534 -1.487526265 17 H 1.00 -1.224073877 1.912739209 -1.710908900 18 C 6.00 6.134791773 -0.113719939 0.647614812 19 H 1.00 6.129929508 -1.685526099 1.998901272 20 H 1.00 6.344381297 1.609228407 1.780344997 21 C 6.00 8.419854272 -0.378177661 -1.101508130 22 H 1.00 8.213685152 -2.098763849 -2.234330911 23 H 1.00 8.428176626 1.193120163 -2.448943328 24 C 6.00 10.942666994 -0.452099968 0.302354290 25 H 1.00 11.013471253 -2.040872089 1.621706268 26 H 1.00 12.534691334 -0.646103031 -0.999134107 27 H 1.00 11.235415806 1.274867825 1.398399222 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 24-25 2.066373572 24-26 2.065442019 24-27 2.066260902 ( 1.095362024) ( 1.528294406) ( 1.093477804) ( 1.092984847) ( 1.093418181) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 21-24-25 111.09865163 21-24-26 111.67960960 21-24-27 111.11349404 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 25-24-26 107.67980900 25-24-27 107.40220497 26-24-27 107.67081522 NUCLEAR CHARGE: 91 NUMBER OF PRIMITIVE AOS: 664 NUMBER OF SYMMETRY AOS: 613 NUMBER OF CONTRACTIONS: 418 ( 418A ) NUMBER OF CORE ORBITALS: 14 ( 14A ) NUMBER OF VALENCE ORBITALS: 57 ( 57A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 588.22817189 Eigenvalues of metric 1 0.576E-04 0.119E-03 0.280E-03 0.426E-03 0.440E-03 0.453E-03 0.509E-03 0.567E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5419.827 MB (compressed) written to integral file ( 23.0%) Node minimum: 1346.109 MB, node maximum: 1362.887 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 958563112. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 30 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2941859825. AND WROTE 358032429. INTEGRALS IN 1039 RECORDS. CPU TIME: 68.93 SEC, REAL TIME: 85.16 SEC SORT2 READ 1433313689. AND WROTE 3834383806. INTEGRALS IN 20540 RECORDS. CPU TIME: 25.46 SEC, REAL TIME: 63.20 SEC Node minimum: 958563112. Node maximum: 958628791. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.91 500 610 702 700 900 950 970 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 96.21 1000 520 4100 1001 1002 1003 1004 1005 1006 9001 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E 1800 700 GRID GEOM PROGRAMS * TOTAL INT IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CPU TIMES * 8882.49 146.43 2.43 987.29 8.36 34.33 13.30 0.88 251.22 150.69 2.05 REAL TIME * 9674.85 SEC DISK USED * 24.39 GB SF USED * 548.15 MB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Warning: extending grid record 1800.2 from 1569 to 2211 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 107356 points in CPU time 2.0 Computed new grid on record 1800.1 in CPU time 2.4 337274 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 46+ 46- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.82E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 46 Molecular orbital dump at record 2100.2 Initial occupancy: 46 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -874.60320520 1997.993778 5.95386 -2.76896 0.63223 0 start 2 0.000D+00 0.488D-02 -865.65746074 1885.743823 -53.36079 25.39018 1.05052 1 diag 3 0.131D+01 0.156D-01 -874.66894964 1955.316189 6.43852 -3.81492 0.34900 2 diag 4 0.131D+01 0.477D-02 -874.99353281 1967.211621 6.12637 -2.47564 0.40313 3 diag 5 0.341D-02 0.118D-02 -875.02295996 1966.626481 5.62075 -1.45998 0.43696 4 diag 6 0.310D-02 0.296D-03 -875.02378629 1966.119229 5.46966 -1.31317 0.40884 5 diag 7 0.666D-03 0.212D-03 -875.02453894 1966.218558 5.44384 -1.37126 0.41161 6 diag 8 0.200D-03 0.502D-04 -875.02458211 1966.254570 5.45044 -1.33270 0.41720 7 diag 9 0.536D-04 0.178D-04 -875.02458638 1966.222167 5.44481 -1.33589 0.41638 8 diag 10 0.194D-04 0.490D-05 -875.02458671 1966.223570 5.44375 -1.33435 0.41575 9 orth 11 0.416D-05 0.158D-05 -875.02458666 1966.218645 5.44373 -1.33284 0.41589 0 orth Final occupancy: 46 !RKS STATE 1.1 Energy -875.024586658476 Nuclear energy 588.22817189 One-electron energy -2380.91095776 Two-electron energy 983.10932259 SCF exchange energy -85.31723647 Factor= 0.2700 Density functional -65.45112337 XC-M06=-65.45112337 Virial quotient -1.00322256 !RKS STATE 1.1 Dipole moment 5.44372584 -1.33283809 0.41588625 Dipole moment /Debye 13.83566472 -3.38751464 1.05700818 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.492857 -24.403150 -10.158870 -10.157930 -10.147023 -10.141851 -10.134517 -10.120385 -10.097726 -10.089329 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -9.363546 -7.071549 -7.066772 -7.066703 -0.829586 -0.733727 -0.693631 -0.660246 -0.626864 -0.592907 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.543834 -0.508251 -0.482687 -0.447415 -0.407762 -0.368921 -0.366853 -0.339580 -0.331324 -0.320301 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.299211 -0.294639 -0.276447 -0.271036 -0.265127 -0.246891 -0.244423 -0.218743 -0.215366 -0.207749 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 -0.169853 -0.126834 -0.125890 -0.088087 -0.086927 -0.082095 0.104963 0.135451 HOMO 46.1 -0.082095 = -2.2339eV LUMO 47.1 0.104963 = 2.8562eV LUMO-HOMO 0.187058 = 5.0901eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 14.91 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 14 100.40 1000 520 4100 1001 1002 1003 1004 1005 1006 9001 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E 1800 700 1800(1) 2100 GRID GEOM GRID RKS PROGRAMS * TOTAL KS INT IBBA CCSD(T) HF KS INT IBBA KS INT CPU TIMES * 9128.59 246.10 146.43 2.43 987.29 8.36 34.33 13.30 0.88 251.22 150.69 REAL TIME * 9930.89 SEC DISK USED * 24.39 GB SF USED * 548.15 MB GA USED * 3.44 MB (max) 3.44 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(8) = -875.02458666 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RKS/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RKS/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Number of core orbitals: 14 ( 14 ) Number of closed-shell orbitals: 32 ( 32 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 71 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: 46 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 24 iter; Final gradient 0.81E-06 Iterative localization: IB/PM, 16 iter; Final gradient 0.55E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.588945 0.635487 1 CL1 - 2 F1 0.058359 0.020172 2 F1 - 3 C1 0.201662 0.185484 2 F1 - 1 CL1 0.058359 0.020172 3 C1 - 6 C2 0.968034 1.063601 3 C1 - 5 H2 0.931285 0.977753 3 C1 - 4 H1 0.922334 0.971094 3 C1 - 1 CL1 0.588945 0.635487 3 C1 - 2 F1 0.201662 0.185484 4 H1 - 3 C1 0.922334 0.971094 5 H2 - 3 C1 0.931285 0.977753 6 C2 - 3 C1 0.968034 1.063601 6 C2 - 13 C 0.957186 1.022628 6 C2 - 8 H4 0.927205 0.959218 6 C2 - 7 H3 0.918453 0.956513 7 H3 - 6 C2 0.918453 0.956513 8 H4 - 6 C2 0.927205 0.959218 9 C - 10 C 0.957527 1.021693 9 C - 18 C 0.957309 1.021457 9 C - 12 H 0.936362 0.964327 9 C - 11 H 0.936351 0.963887 10 C - 13 C 0.957951 1.023406 10 C - 9 C 0.957527 1.021693 10 C - 15 H 0.936127 0.962840 10 C - 14 H 0.936072 0.963392 11 H - 9 C 0.936351 0.963887 12 H - 9 C 0.936362 0.964327 13 C - 10 C 0.957951 1.023406 13 C - 6 C2 0.957186 1.022628 13 C - 16 H 0.934137 0.960548 13 C - 17 H 0.932540 0.961969 14 H - 10 C 0.936072 0.963392 15 H - 10 C 0.936127 0.962840 16 H - 13 C 0.934137 0.960548 17 H - 13 C 0.932540 0.961969 18 C - 9 C 0.957309 1.021457 18 C - 21 C 0.956420 1.019462 18 C - 19 H 0.936236 0.963706 18 C - 20 H 0.936232 0.963871 19 H - 18 C 0.936236 0.963706 20 H - 18 C 0.936232 0.963871 21 C - 24 C 0.969470 1.033663 21 C - 18 C 0.956420 1.019462 21 C - 22 H 0.938518 0.967236 21 C - 23 H 0.938498 0.967372 22 H - 21 C 0.938518 0.967236 23 H - 21 C 0.938498 0.967372 24 C - 21 C 0.969470 1.033663 24 C - 26 H 0.956106 0.984936 24 C - 25 H 0.952869 0.979792 24 C - 27 H 0.952847 0.979861 25 H - 24 C 0.952869 0.979792 26 H - 24 C 0.956106 0.984936 27 H - 24 C 0.952847 0.979861 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.708668 2 F1 0.305529 3 C1 3.663703 4 H1 0.983437 5 H2 0.985261 6 C2 3.869777 7 H3 0.993324 8 H4 0.998946 9 C 3.875267 10 C 3.874935 11 H 0.999253 12 H 0.999002 13 C 3.873935 14 H 0.999185 15 H 0.999555 16 H 0.999054 17 H 0.996580 18 C 3.874915 19 H 0.999328 20 H 0.999228 21 C 3.876632 22 H 0.998959 23 H 0.998869 24 C 3.876012 25 H 0.998795 26 H 0.998578 27 H 0.998758 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.98122 11.56663 17.54785 -0.54785 2 F1 3.99796 5.83883 9.83679 -0.83679 3 C1 3.38952 2.51724 5.90676 0.09324 4 H1 0.87130 0.87130 0.12870 5 H2 0.87860 0.87860 0.12140 6 C2 3.31265 2.73483 6.04748 -0.04748 7 H3 0.91829 0.91829 0.08171 8 H4 0.96754 0.96754 0.03246 9 C 3.31720 2.74526 6.06246 -0.06246 10 C 3.31692 2.74312 6.06005 -0.06005 11 H 0.97267 0.97267 0.02733 12 H 0.96842 0.96842 0.03158 13 C 3.31744 2.75488 6.07232 -0.07232 14 H 0.97145 0.97145 0.02855 15 H 0.97891 0.97891 0.02109 16 H 0.96924 0.96924 0.03076 17 H 0.94152 0.94152 0.05848 18 C 3.31951 2.74678 6.06629 -0.06629 19 H 0.97408 0.97408 0.02592 20 H 0.97222 0.97222 0.02778 21 C 3.31703 2.74829 6.06531 -0.06531 22 H 0.96773 0.96773 0.03227 23 H 0.96636 0.96636 0.03364 24 C 3.32999 2.79403 6.12403 -0.12403 25 H 0.96528 0.96528 0.03472 26 H 0.96230 0.96230 0.03770 27 H 0.96475 0.96475 0.03525 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.98122 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.95689 1.61402 1.99573 2 F1 1s 2.00000 2 F1 2s 1.99797 2 F1 2p 1.98802 1.86314 1.98767 3 C1 1s 1.99998 3 C1 2s 1.38954 3 C1 2p 0.93086 0.60080 0.98557 4 H1 1s 0.87130 5 H2 1s 0.87860 6 C2 1s 1.99999 6 C2 2s 1.31266 6 C2 2p 0.87499 0.95909 0.90075 7 H3 1s 0.91829 8 H4 1s 0.96754 9 C 1s 1.99999 9 C 2s 1.31721 9 C 2p 0.90090 0.93689 0.90747 10 C 1s 1.99999 10 C 2s 1.31693 10 C 2p 0.91113 0.93200 0.89999 11 H 1s 0.97267 12 H 1s 0.96842 13 C 1s 1.99999 13 C 2s 1.31745 13 C 2p 0.89112 0.94851 0.91524 14 H 1s 0.97145 15 H 1s 0.97891 16 H 1s 0.96924 17 H 1s 0.94152 18 C 1s 1.99999 18 C 2s 1.31952 18 C 2p 0.90944 0.93444 0.90289 19 H 1s 0.97408 20 H 1s 0.97222 21 C 1s 1.99999 21 C 2s 1.31704 21 C 2p 0.89881 0.93800 0.91148 22 H 1s 0.96773 23 H 1s 0.96636 24 C 1s 1.99999 24 C 2s 1.33000 24 C 2p 0.92144 0.94245 0.93014 25 H 1s 0.96528 26 H 1s 0.96230 27 H 1s 0.96475 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -101.492797 CL1 1 2.000 2 1 -24.400143 F1 2 2.000 3 1 -10.157251 C 24 2.000 4 1 -10.156369 C 21 2.000 5 1 -10.145448 C 18 2.000 6 1 -10.140338 C1 3 2.000 7 1 -10.132951 C 9 2.000 8 1 -10.118824 C 10 2.000 9 1 -10.096122 C 13 2.000 10 1 -10.087797 C2 6 2.000 11 1 -9.363351 CL1 1 2.000 12 1 -7.071538 CL1 1 2.000 13 1 -7.066759 CL1 1 2.000 14 1 -7.066700 CL1 1 2.000 15 1 -0.807140 F1 2 2.000 16 1 -0.579073 CL1 1 2.000 17 1 -0.436276 C 24 0.999 C 21 0.972 (other: 0.029) 18 1 -0.429626 C 21 1.000 C 18 0.966 (other: 0.034) 19 1 -0.419879 C 18 1.016 C 9 0.950 (other: 0.034) 20 1 -0.415479 C 24 1.037 H 26 0.949 21 1 -0.413965 C 24 1.034 H 27 0.951 22 1 -0.413956 C 24 1.034 H 25 0.951 23 1 -0.406993 C 21 1.029 H 23 0.949 (other: 0.022) 24 1 -0.406720 C 21 1.027 H 22 0.950 (other: 0.023) 25 1 -0.406596 C 9 1.020 C 10 0.947 (other: 0.034) 26 1 -0.396435 C 18 1.022 H 20 0.954 (other: 0.024) 27 1 -0.396185 C 18 1.020 H 19 0.957 (other: 0.024) 28 1 -0.390052 C 10 1.033 C 13 0.932 (other: 0.035) 29 1 -0.384591 C 9 1.027 H 12 0.950 (other: 0.023) 30 1 -0.383886 C 9 1.021 H 11 0.955 (other: 0.024) 31 1 -0.382753 C1 3 1.171 H1 4 0.821 32 1 -0.376493 C1 3 1.001 C2 6 0.941 H1 4 0.024 (other: 0.035) 33 1 -0.369188 C 10 1.023 H 14 0.953 (other: 0.024) 34 1 -0.369019 C 13 1.007 C2 6 0.954 (other: 0.039) 35 1 -0.367968 C 10 1.013 H 15 0.963 (other: 0.025) 36 1 -0.367802 C1 3 1.133 H2 5 0.849 37 1 -0.351581 C 13 1.063 H 17 0.916 (other: 0.021) 38 1 -0.349578 C2 6 1.089 H3 7 0.879 C1 3 0.022 39 1 -0.347763 C 13 1.025 H 16 0.951 (other: 0.024) 40 1 -0.342362 C2 6 1.023 H4 8 0.944 (other: 0.033) 41 1 -0.203585 CL1 1 1.543 C1 3 0.425 (other: 0.032) 42 1 -0.134310 CL1 1 1.993 43 1 -0.132715 CL1 1 1.998 44 1 -0.114987 F1 2 1.852 C1 3 0.127 (other: 0.021) 45 1 -0.098827 F1 2 1.987 46 1 -0.093242 F1 2 1.993 Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 14.91 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 14 101.80 1000 520 4100 1001 1002 1003 1004 1005 1006 9001 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS CHANGE-E 1800 700 1800(1) 2100 GRID GEOM GRID RKS PROGRAMS * TOTAL IBBA KS INT IBBA CCSD(T) HF KS INT IBBA KS CPU TIMES * 9129.46 0.87 246.10 146.43 2.43 987.29 8.36 34.33 13.30 0.88 251.22 REAL TIME * 9932.68 SEC DISK USED * 24.39 GB SF USED * 548.15 MB GA USED * 3.44 MB (max) 3.44 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=RKS/LOCAL(IBO) (state 1.1) Mulliken population on active atoms 1- 10 2.000004 1.999921 0.000000 0.000000 0.000000 2.001094 0.000021 0.000391 0.003427 2.010018 11- 20 2.000190 2.000038 2.000037 2.000003 2.003538 2.001016 0.000019 0.000032 0.000434 0.000000 21- 30 0.000001 0.000001 0.000004 0.000006 0.001056 0.000007 0.000009 0.009186 0.000218 0.000072 31- 40 1.988787 2.006542 0.003704 0.910054 0.001588 1.997470 0.042043 2.028128 0.031821 2.058115 41- 46 1.994564 1.991880 1.997416 2.001828 1.994639 1.990903 Total population of LMOs on active atoms = 43.0702 Atoms in active region: C1 H1 H2 F1 CL1 C2 H3 H4 MOs in active region: 34.1 31.1 46.1 42.1 41.1 45.1 43.1 36.1 2.1 14.1 1.1 13.1 12.1 11.1 16.1 6.1 44.1 15.1 32.1 10.1 38.1 40.1 Total number of electrons: 92.0000 Number of frozen electrons: 48.0000 Number of active electrons: 44.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: XC-M06 Factor: 1.0000 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 =154 Number of functions on enviorment atoms =264 Mulliken net orbital population of ALL AOs = 26.76230582 Mulliken net orbital population of active AOs = 25.44346720 Mulliken net opbital population on environment AOs = 1.31883861 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 158 159 166 167 168 189 161-180 190 194 197 198 199 219 225 229 230 231 232 233 234 235 236 237 239 240 241 242 181-193 262 268 273 274 279 280 288 295 296 297 323 331 374 Keeping basis centres : 1 [CL] 2 [F] 3 [C] 4 [H] 5 [H] 6 [C] 7 [H] 8 [H] 9 [C] 10 [C] 11 [H] 12 [H] 13 [C] 14 [H] 15 [H] 16 [H] 17 [H] 18 [C] 20 [H] 21 [C] 24 [C] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 158 159 166 167 168 189 161-180 190 194 195 196 197 198 199 219 225 229 230 231 232 233 234 235 236 237 238 239 181-196 240 241 242 262 268 273 274 279 280 288 295 296 297 323 331 374 Number of functions is being trimmed from 418 to 196 Trimmed basis set is: Basis set: RE-BASIS Basis size: 196 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 0.100568 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 0.288875 1.000000 10 p 0.100568 1.000000 11 s 0.103072 1.000000 12 s 0.103072 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 14 s 0.103072 1.000000 15 s 0.103072 1.000000 16 s 0.327230 1.000000 16 s 0.103072 1.000000 17 s 0.327230 1.000000 17 s 0.103072 1.000000 18 s 0.095164 1.000000 18 p 0.100568 1.000000 19 s 0.103072 1.000000 20 s 0.095164 1.000000 21 s 0.095164 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 418 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 13575.349682 0.000606 9 s 2035.233368 0.004698 9 s 463.225624 0.024332 9 s 131.200196 0.097400 9 s 42.853016 0.301956 9 s 15.584186 0.662336 9 s 6.206714 0.655953 9 s 2.576490 0.375856 9 s 0.576963 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 34.697232 0.011327 9 p 7.958262 0.076170 9 p 2.378083 0.301923 9 p 0.814332 0.727850 9 p 0.288875 1.000000 9 p 0.100568 1.000000 9 d 1.097000 0.577350 9 d 0.318000 0.577350 9 f 0.761000 0.258199 10 s 13575.349682 0.000606 10 s 2035.233368 0.004698 10 s 463.225624 0.024332 10 s 131.200196 0.097400 10 s 42.853016 0.301956 10 s 15.584186 0.662336 10 s 6.206714 0.655953 10 s 2.576490 0.375856 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 10 d 1.097000 0.577350 10 d 0.318000 0.577350 10 f 0.761000 0.258199 11 s 34.061341 0.025439 11 s 5.123575 0.190086 11 s 1.164663 0.852441 11 s 0.327230 1.000000 11 s 0.103072 1.000000 11 p 0.800000 1.000000 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 34.061341 0.025439 14 s 5.123575 0.190086 14 s 1.164663 0.852441 14 s 0.327230 1.000000 14 s 0.103072 1.000000 14 p 0.800000 1.000000 15 s 34.061341 0.025439 15 s 5.123575 0.190086 15 s 1.164663 0.852441 15 s 0.327230 1.000000 15 s 0.103072 1.000000 15 p 0.800000 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 16 p 0.800000 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 17 p 0.800000 1.000000 18 s 13575.349682 0.000606 18 s 2035.233368 0.004698 18 s 463.225624 0.024332 18 s 131.200196 0.097400 18 s 42.853016 0.301956 18 s 15.584186 0.662336 18 s 6.206714 0.655953 18 s 2.576490 0.375856 18 s 0.576963 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 34.697232 0.011327 18 p 7.958262 0.076170 18 p 2.378083 0.301923 18 p 0.814332 0.727850 18 p 0.288875 1.000000 18 p 0.100568 1.000000 18 d 1.097000 0.577350 18 d 0.318000 0.577350 18 f 0.761000 0.258199 19 s 34.061341 0.025439 19 s 5.123575 0.190086 19 s 1.164663 0.852441 19 s 0.327230 1.000000 19 s 0.103072 1.000000 19 p 0.800000 1.000000 20 s 34.061341 0.025439 20 s 5.123575 0.190086 20 s 1.164663 0.852441 20 s 0.327230 1.000000 20 s 0.103072 1.000000 20 p 0.800000 1.000000 21 s 13575.349682 0.000606 21 s 2035.233368 0.004698 21 s 463.225624 0.024332 21 s 131.200196 0.097400 21 s 42.853016 0.301956 21 s 15.584186 0.662336 21 s 6.206714 0.655953 21 s 2.576490 0.375856 21 s 0.576963 1.000000 21 s 0.229728 1.000000 21 s 0.095164 1.000000 21 p 34.697232 0.011327 21 p 7.958262 0.076170 21 p 2.378083 0.301923 21 p 0.814332 0.727850 21 p 0.288875 1.000000 21 p 0.100568 1.000000 21 d 1.097000 0.577350 21 d 0.318000 0.577350 21 f 0.761000 0.258199 22 s 34.061341 0.025439 22 s 5.123575 0.190086 22 s 1.164663 0.852441 22 s 0.327230 1.000000 22 s 0.103072 1.000000 22 p 0.800000 1.000000 23 s 34.061341 0.025439 23 s 5.123575 0.190086 23 s 1.164663 0.852441 23 s 0.327230 1.000000 23 s 0.103072 1.000000 23 p 0.800000 1.000000 24 s 13575.349682 0.000606 24 s 2035.233368 0.004698 24 s 463.225624 0.024332 24 s 131.200196 0.097400 24 s 42.853016 0.301956 24 s 15.584186 0.662336 24 s 6.206714 0.655953 24 s 2.576490 0.375856 24 s 0.576963 1.000000 24 s 0.229728 1.000000 24 s 0.095164 1.000000 24 p 34.697232 0.011327 24 p 7.958262 0.076170 24 p 2.378083 0.301923 24 p 0.814332 0.727850 24 p 0.288875 1.000000 24 p 0.100568 1.000000 24 d 1.097000 0.577350 24 d 0.318000 0.577350 24 f 0.761000 0.258199 25 s 34.061341 0.025439 25 s 5.123575 0.190086 25 s 1.164663 0.852441 25 s 0.327230 1.000000 25 s 0.103072 1.000000 25 p 0.800000 1.000000 26 s 34.061341 0.025439 26 s 5.123575 0.190086 26 s 1.164663 0.852441 26 s 0.327230 1.000000 26 s 0.103072 1.000000 26 p 0.800000 1.000000 27 s 34.061341 0.025439 27 s 5.123575 0.190086 27 s 1.164663 0.852441 27 s 0.327230 1.000000 27 s 0.103072 1.000000 27 p 0.800000 1.000000 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 H 0.00 3.389756707 -1.763619031 -1.866091320 12 H 0.00 3.609091549 1.530324782 -2.090766528 13 C 0.00 -1.209942505 0.325393831 -0.387365510 14 H 0.00 1.527616805 1.966879863 2.133837166 15 H 0.00 1.304041417 -1.331697559 2.364400761 16 H 0.00 -1.447900598 -1.413148534 -1.487526265 17 H 0.00 -1.224073877 1.912739209 -1.710908900 18 C 0.00 6.134791773 -0.113719939 0.647614812 19 H 0.00 6.344381297 1.609228407 1.780344997 20 C 0.00 8.419854272 -0.378177661 -1.101508130 21 C 0.00 10.942666994 -0.452099968 0.302354290 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072572421 18-20 2.889788847 20-21 2.888057865 ( 1.093699608) ( 1.096758093) ( 1.529210402) ( 1.528294406) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.20700814 9-18-20 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-20-21 113.50670211 19-18-20 109.08178966 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 311 NUMBER OF SYMMETRY AOS: 290 NUMBER OF CONTRACTIONS: 196 ( 196A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.121E-03 0.347E-03 0.595E-03 0.688E-03 0.110E-02 0.178E-02 0.267E-02 0.290E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 594.018 MB (compressed) written to integral file ( 36.8%) Node minimum: 140.509 MB, node maximum: 153.092 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 46590204. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 202146397. AND WROTE 37028941. INTEGRALS IN 108 RECORDS. CPU TIME: 5.90 SEC, REAL TIME: 6.89 SEC SORT2 READ 148292584. AND WROTE 186370471. INTEGRALS IN 2296 RECORDS. CPU TIME: 1.52 SEC, REAL TIME: 6.94 SEC Node minimum: 46585378. Node maximum: 46599858. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Use fine grid record 1800.2 for energy threshold 1.0D-06 Warning: extending grid record 1800.2 from 1569 to 1803 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 90148 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.2 Created sensible starting orbitals ekern(old,new): -86.901563167720951 139.01966210987209 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 CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 H 0.00 3.389756707 -1.763619031 -1.866091320 12 H 0.00 3.609091549 1.530324782 -2.090766528 13 C 0.00 -1.209942505 0.325393831 -0.387365510 14 H 0.00 1.527616805 1.966879863 2.133837166 15 H 0.00 1.304041417 -1.331697559 2.364400761 16 H 0.00 -1.447900598 -1.413148534 -1.487526265 17 H 0.00 -1.224073877 1.912739209 -1.710908900 18 C 0.00 6.134791773 -0.113719939 0.647614812 19 H 0.00 6.344381297 1.609228407 1.780344997 20 C 0.00 8.419854272 -0.378177661 -1.101508130 21 C 0.00 10.942666994 -0.452099968 0.302354290 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072572421 18-20 2.889788847 20-21 2.888057865 ( 1.093699608) ( 1.096758093) ( 1.529210402) ( 1.528294406) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.20700814 9-18-20 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-20-21 113.50670211 19-18-20 109.08178966 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 311 NUMBER OF SYMMETRY AOS: 290 NUMBER OF CONTRACTIONS: 196 ( 196A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.121E-03 0.347E-03 0.595E-03 0.688E-03 0.110E-02 0.178E-02 0.267E-02 0.290E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 594.543 MB (compressed) written to integral file ( 36.7%) Node minimum: 146.014 MB, node maximum: 151.519 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 46590204. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15989512 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 202146397. AND WROTE 37028941. INTEGRALS IN 108 RECORDS. CPU TIME: 5.98 SEC, REAL TIME: 7.13 SEC SORT2 READ 148292584. AND WROTE 186370471. INTEGRALS IN 2244 RECORDS. CPU TIME: 1.54 SEC, REAL TIME: 9.52 SEC Node minimum: 46585378. Node maximum: 46599858. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 8.91 500 610 700 702 900 950 970 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 18 108.43 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 RKS GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA KS INT IBBA CCSD(T) HF KS INT IBBA CPU TIMES * 9205.59 13.54 0.87 246.10 146.43 2.43 987.29 8.36 34.33 13.30 0.88 REAL TIME * 10030.56 SEC DISK USED * 24.39 GB SF USED * 548.15 MB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 90148 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 1.3 160161 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 22+ 22- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 22 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 -828.82389414 694.767873 -107.80581 10.24787 -1.34076 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 90148 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.553D-01 -848.35978735 1019.901358 32.57560 -8.98701 10.01270 1 diag 3 0.750D+01 0.751D-01 -870.27864715 944.217840 17.65600 -1.56013 2.27284 2 diag 4 0.695D-01 0.306D-01 -874.37380629 882.817574 10.21940 -6.10243 1.24372 3 diag 5 0.437D-01 0.114D-01 -874.77904650 880.513934 8.88327 0.43156 0.14785 4 diag 6 0.242D-01 0.741D-02 -874.97571563 873.764972 7.66736 -2.61999 0.32911 5 diag 7 0.104D-01 0.285D-02 -875.00106384 873.304380 7.99683 -1.85506 0.36899 6 diag 8 0.372D-02 0.832D-03 -875.00290758 873.488845 7.79908 -1.90546 0.35231 7 orth 9 0.107D-02 0.441D-03 -875.00339450 873.363717 7.78826 -1.85406 0.33299 8 diag 10 0.688D-03 0.149D-03 -875.00348111 873.284383 7.79818 -1.86299 0.33808 9 diag 11 0.168D-03 0.287D-04 -875.00348316 873.295357 7.79246 -1.86066 0.33893 9 diag 12 0.471D-04 0.689D-05 -875.00348381 873.282319 7.79190 -1.85965 0.33796 9 diag 13 0.163D-04 0.287D-05 -875.00348381 873.283803 7.79177 -1.85999 0.33817 9 diag 14 0.373D-05 0.762D-06 -875.00348385 873.284012 7.79173 -1.85977 0.33816 0 orth Final occupancy: 22 !RKS STATE 1.1 Energy -875.003483847138 Nuclear energy -86.90156317 One-electron energy -1186.65815702 Two-electron energy 436.64200596 Projector correction 0.7092E-03 SCF exchange energy -49.90018153 Factor= 0.2700 Density functional -38.08647879 XC-M06=-38.08647879 Virial quotient -1.36974472 !RKS STATE 1.1 Dipole moment 7.79172561 -1.85976785 0.33816167 Dipole moment /Debye 19.80329397 -4.72674878 0.85946493 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.491425 -24.401355 -10.138740 -10.087888 -9.362153 -7.070126 -7.065387 -7.065320 -0.828191 -0.647216 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.592266 -0.469333 -0.328569 -0.279483 -0.264607 -0.237498 -0.170449 -0.126045 -0.125051 -0.087192 21.1 22.1 23.1 24.1 -0.085762 -0.080861 0.158684 0.188441 HOMO 22.1 -0.080861 = -2.2003eV LUMO 23.1 0.158684 = 4.3180eV LUMO-HOMO 0.239545 = 6.5183eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.91 500 610 700 702 900 950 970 1007 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 20 109.32 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 1800 2101 RKS GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS PROGRAMS * TOTAL KS INT IBBA KS INT IBBA CCSD(T) HF KS INT CPU TIMES * 9242.17 36.57 13.54 0.87 246.10 146.43 2.43 987.29 8.36 34.33 13.30 REAL TIME * 10070.70 SEC DISK USED * 24.39 GB SF USED * 548.15 MB GA USED * 3.44 MB (max) 2.88 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(8) = -875.00348385 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 22+ 22- 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 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -873.34413758 800.429747 7.79173 -1.85977 0.33816 0 start 2 0.000D+00 0.568D-02 -873.38446534 799.252315 7.89095 -1.99189 0.35317 1 diag 3 0.498D-02 0.745D-03 -873.38668976 799.808376 7.90911 -2.00510 0.37208 2 diag 4 0.114D-02 0.276D-03 -873.38709610 799.709022 7.92265 -1.98678 0.37567 3 diag 5 0.258D-03 0.118D-03 -873.38717354 799.654780 7.92583 -1.98535 0.37868 4 diag 6 0.131D-03 0.337D-04 -873.38718100 799.697442 7.92723 -1.98533 0.38052 5 diag 7 0.488D-04 0.124D-04 -873.38718252 799.689736 7.92831 -1.98309 0.38114 6 diag 8 0.269D-04 0.384D-05 -873.38718264 799.688392 7.92844 -1.98313 0.38131 7 orth 9 0.900D-05 0.110D-05 -873.38718258 799.689228 7.92852 -1.98290 0.38135 8 diag 10 0.263D-05 0.248D-06 -873.38718262 799.689180 7.92854 -1.98288 0.38136 0 orth Final occupancy: 22 !RHF STATE 1.1 Energy -873.387182619260 Nuclear energy -86.90156317 One-electron energy -1186.33122268 Two-electron energy 399.84458976 Projector correction 0.1013E-02 Virial quotient -1.36777628 !RHF STATE 1.1 Dipole moment 7.92854023 -1.98287723 0.38135969 Dipole moment /Debye 20.15101927 -5.03964111 0.96925616 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -104.604727 -25.896190 -11.150813 -11.078490 -10.332923 -7.799479 -7.798908 -7.798888 -1.160899 -0.908313 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.831889 -0.689510 -0.497457 -0.430514 -0.415452 -0.384635 -0.295960 -0.263968 -0.258861 -0.247727 21.1 22.1 23.1 24.1 -0.246416 -0.229001 0.291114 0.310034 HOMO 22.1 -0.229001 = -6.2314eV LUMO 23.1 0.291114 = 7.9216eV LUMO-HOMO 0.520115 = 14.1531eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 8.91 500 610 700 702 900 950 970 1007 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 21 110.98 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 1800 2101 RKS GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS 2102 RHF PROGRAMS * TOTAL HF KS INT IBBA KS INT IBBA CCSD(T) HF KS CPU TIMES * 9251.23 9.05 36.57 13.54 0.87 246.10 146.43 2.43 987.29 8.36 34.33 REAL TIME * 10081.23 SEC DISK USED * 24.39 GB SF USED * 548.15 MB GA USED * 3.44 MB (max) 2.88 MB (current) ********************************************************************************************************************************** 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: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Number of external orbitals: 174 ( 174 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 14 Number of N-2 electron functions: 105 Number of singly external CSFs: 2436 Number of doubly external CSFs: 2968266 Total number of CSFs: 2970703 Length of J-op integral file: 0.00 MB Length of K-op integral file: 2.65 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 94.85 Mwords without degradation in triples Integral transformation finished. Total CPU: 38.22 sec, npass= 1 Memory used: 64.27 MW Reference energy: -873.38819608 MP2 singlet pair energy: -0.50382741 MP2 triplet pair energy: -0.28890874 MP2 correlation energy: -0.79273614 MP2 total energy: -874.18093222 SCS-MP2 correlation energy: -0.78435833 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -874.17255440 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.25032829 -0.83294886 -874.22114494 -0.04021272 -0.01729995 0.65D-02 0.41D-02 1 1 78.77 40.93 2 1.26771935 -0.83423977 -874.22243585 -0.00129090 -0.01912925 0.14D-03 0.88D-03 2 2 119.97 41.67 3 1.27546780 -0.83472377 -874.22291985 -0.00048401 -0.00351670 0.26D-03 0.58D-04 3 3 160.74 41.65 4 1.27873513 -0.83464202 -874.22283810 0.00008175 -0.00114717 0.58D-04 0.10D-04 4 4 202.65 41.91 5 1.28113056 -0.83457442 -874.22277050 0.00006760 -0.00054433 0.97D-05 0.24D-05 5 5 244.59 42.15 6 1.28215751 -0.83455631 -874.22275239 0.00001810 -0.00010925 0.23D-05 0.36D-06 6 6 286.62 42.30 7 1.28255866 -0.83453380 -874.22272988 0.00002252 -0.00002568 0.23D-06 0.11D-06 6 1 328.63 42.42 8 1.28267216 -0.83452640 -874.22272247 0.00000740 -0.00002071 0.99D-07 0.16D-07 6 2 370.12 42.43 9 1.28268821 -0.83452642 -874.22272249 -0.00000002 0.00000189 0.17D-07 0.62D-08 6 4 411.76 42.47 10 1.28269680 -0.83452636 -874.22272244 0.00000006 -0.00000028 0.47D-08 0.99D-09 6 6 453.74 42.54 Norm of t1 vector: 0.12224250 S-energy: 0.00000114 T1 diagnostic: 0.01633534 D1 diagnostic: 0.07335759 Total CPU time for triples: 737.60 sec RESULTS ======= Reference energy -873.388196078744 CCSD singlet pair energy -0.567779703317 CCSD triplet pair energy -0.266747794993 CCSD correlation energy -0.834526360445 Triples (T) contribution -0.030938189522 Total correlation energy -0.865464549968 CCSD total energy -874.222722439189 CCSD[T] energy -874.255714237872 CCSD-T energy -874.252968176787 !CCSD(T) total energy -874.253660628711 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 38.73 2.12 40.85 41.33 CCSD iterations 415.06 5.81 420.87 425.62 Triples 737.60 4.14 741.74 741.78 Program statistics: Available memory in ccsd: 499999116 Min. memory needed in ccsd: 7648083 Max. memory used in ccsd: 10307201 Max. memory used in cckext: 8502542 (10 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 354.88 500 610 700 702 900 950 970 1007 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 21 110.98 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 1800 2101 RKS GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS 2102 RHF PROGRAMS * TOTAL CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) HF CPU TIMES * 10442.88 1191.64 9.05 36.57 13.54 0.87 246.10 146.43 2.43 987.29 8.36 REAL TIME * 11290.97 SEC DISK USED * 24.48 GB SF USED * 624.44 MB GA USED * 3.44 MB (max) 2.88 MB (current) ********************************************************************************************************************************** SETTING FINAL(8) = -874.25366063 AU SETTING CORRECT(8) = -0.02110281 AU SETTING FINAL_CORRECT(8) = -874.27476344 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2102.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2102.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 65 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: 22 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 581 iter; Final gradient 0.10E-05 Iterative localization: IB/PM, 14 iter; Final gradient 0.83E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.544918 0.760907 1 CL1 - 2 F1 0.021066 0.006668 2 F1 - 3 C1 0.101314 0.120668 2 F1 - 1 CL1 0.021066 0.006668 3 C1 - 6 C2 0.937191 1.073647 3 C1 - 5 H2 0.936884 0.985256 3 C1 - 4 H1 0.929076 0.980094 3 C1 - 1 CL1 0.544918 0.760907 3 C1 - 2 F1 0.101314 0.120668 3 C1 - 10 C 0.033972 1.295137 4 H1 - 3 C1 0.929076 0.980094 5 H2 - 3 C1 0.936884 0.985256 6 C2 - 3 C1 0.937191 1.073647 6 C2 - 8 H4 0.907974 0.985689 6 C2 - 7 H3 0.894394 0.981015 6 C2 - 13 C 0.683386 2.692955 6 C2 - 10 C 0.303942 3.261599 6 C2 - 9 C 0.058174 3.243456 7 H3 - 6 C2 0.894394 0.981015 7 H3 - 10 C 0.036333 0.950407 8 H4 - 6 C2 0.907974 0.985689 8 H4 - 10 C 0.030178 0.900301 9 C - 6 C2 0.058174 3.243456 9 C - 13 C 0.051880 3.158693 10 C - 6 C2 0.303942 3.261599 10 C - 13 C 0.177700 3.761414 10 C - 7 H3 0.036333 0.950407 10 C - 3 C1 0.033972 1.295137 10 C - 8 H4 0.030178 0.900301 13 C - 6 C2 0.683386 2.692955 13 C - 10 C 0.177700 3.761414 13 C - 9 C 0.051880 3.158693 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.617859 2 F1 0.150392 3 C1 3.519656 4 H1 0.982776 5 H2 0.984203 6 C2 3.853970 7 H3 0.990072 8 H4 0.998272 9 C 0.133995 10 C 0.609037 11 H 0.000309 12 H 0.000173 13 C 0.969027 14 H 0.014974 15 H 0.010014 16 H 0.006667 17 H 0.018129 18 C 0.005443 19 H 0.000373 20 C 0.000244 21 C 0.000166 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.97870 11.64463 17.62334 -0.62334 2 F1 3.99798 5.92465 9.92263 -0.92263 3 C1 3.38224 2.37804 5.76028 0.23972 4 H1 0.86876 0.86876 0.13124 5 H2 0.87431 0.87431 0.12569 6 C2 3.26575 2.59073 5.85648 0.14352 7 H3 0.90036 0.90036 0.09964 8 H4 0.95843 0.95843 0.04157 9 C 0.01736 0.05184 0.06920 -0.06920 10 C 0.11557 0.22575 0.34132 -0.34132 11 H 0.00015 0.00015 -0.00015 12 H 0.00009 0.00009 -0.00009 13 C 0.34096 0.45558 0.79654 -0.79654 14 H 0.00752 0.00752 -0.00752 15 H 0.00502 0.00502 -0.00502 16 H 0.00334 0.00334 -0.00334 17 H 0.00911 0.00911 -0.00911 18 C 0.00098 0.00174 0.00272 -0.00272 19 H 0.00019 0.00019 -0.00019 20 C 0.00009 0.00003 0.00012 -0.00012 21 C 0.00006 0.00003 0.00008 -0.00008 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.97870 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.96359 1.68471 1.99634 2 F1 1s 2.00000 2 F1 2s 1.99799 2 F1 2p 1.99352 1.93875 1.99238 3 C1 1s 1.99997 3 C1 2s 1.38227 3 C1 2p 0.92882 0.45884 0.99038 4 H1 1s 0.86876 5 H2 1s 0.87431 6 C2 1s 1.99919 6 C2 2s 1.26656 6 C2 2p 0.79516 0.94194 0.85364 7 H3 1s 0.90036 8 H4 1s 0.95843 9 C 1s 0.01564 9 C 2s 0.00172 9 C 2p 0.01336 0.00324 0.03524 10 C 1s 0.09093 10 C 2s 0.02464 10 C 2p 0.16411 0.00749 0.05415 11 H 1s 0.00015 12 H 1s 0.00009 13 C 1s 0.00212 13 C 2s 0.33885 13 C 2p 0.29805 0.03041 0.12712 14 H 1s 0.00752 15 H 1s 0.00502 16 H 1s 0.00334 17 H 1s 0.00911 18 C 1s 0.00066 18 C 2s 0.00032 18 C 2p 0.00135 0.00017 0.00022 19 H 1s 0.00019 20 C 1s 0.00001 20 C 2s 0.00008 20 C 2p 0.00000 0.00001 0.00001 21 C 1s 0.00006 21 C 2s 0.00000 21 C 2p 0.00002 0.00001 0.00000 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -104.604613 CL1 1 2.000 2 1 -25.891705 F1 2 2.000 3 1 -11.149356 C1 3 2.000 4 1 -11.077500 C2 6 1.999 5 1 -10.332685 CL1 1 2.000 6 1 -7.799461 CL1 1 2.000 7 1 -7.798772 CL1 1 2.000 8 1 -7.798479 CL1 1 2.000 9 1 -1.115256 F1 2 2.000 10 1 -0.798078 CL1 1 2.000 11 1 -0.575761 C1 3 1.164 H1 4 0.828 12 1 -0.560829 C1 3 1.136 H2 5 0.850 13 1 -0.552266 C1 3 1.019 C2 6 0.901 C 10 0.030 H1 4 0.020 (other: 0.030) 14 1 -0.547586 C2 6 0.889 C 13 0.783 C 10 0.228 C 9 0.065 (other: 0.035) 15 1 -0.521372 C2 6 1.060 H3 7 0.869 C 10 0.046 (other: 0.025) 16 1 -0.508249 C2 6 0.992 H4 8 0.943 C 10 0.034 (other: 0.031) 17 1 -0.328658 CL1 1 1.627 C1 3 0.349 (other: 0.024) 18 1 -0.299287 F1 2 1.933 C1 3 0.059 19 1 -0.280178 F1 2 1.993 20 1 -0.265452 F1 2 1.995 21 1 -0.260942 CL1 1 1.994 22 1 -0.254538 CL1 1 1.998 Localized orbitals saved to record 2102.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 354.88 500 610 700 702 900 950 970 1007 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 21 111.29 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 1800 2101 RKS GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS 2102 RHF PROGRAMS * TOTAL IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) CPU TIMES * 10444.76 1.87 1191.64 9.05 36.57 13.54 0.87 246.10 146.43 2.43 987.29 REAL TIME * 11293.56 SEC DISK USED * 24.48 GB SF USED * 624.44 MB GA USED * 3.44 MB (max) 2.88 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 9.00000000 SETTING BASIS = TZVP ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 6.00 3.600185270 -0.038110107 -0.737715064 10 C 6.00 1.315317413 0.238730991 1.009828067 11 H 1.00 3.389756707 -1.763619031 -1.866091320 12 H 1.00 3.609091549 1.530324782 -2.090766528 13 C 6.00 -1.209942505 0.325393831 -0.387365510 14 H 1.00 1.527616805 1.966879863 2.133837166 15 H 1.00 1.304041417 -1.331697559 2.364400761 16 H 1.00 -1.447900598 -1.413148534 -1.487526265 17 H 1.00 -1.224073877 1.912739209 -1.710908900 18 C 6.00 6.134791773 -0.113719939 0.647614812 19 H 1.00 6.129929508 -1.685526099 1.998901272 20 H 1.00 6.344381297 1.609228407 1.780344997 21 C 6.00 8.419854272 -0.378177661 -1.101508130 22 H 1.00 8.213685152 -2.098763849 -2.234330911 23 H 1.00 8.428176626 1.193120163 -2.448943328 24 C 6.00 10.942666994 -0.452099968 0.302354290 25 H 1.00 11.013471253 -2.040872089 1.621706268 26 H 1.00 12.534691334 -0.646103031 -0.999134107 27 H 1.00 11.235415806 1.274867825 1.398399222 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 24-25 2.066373572 24-26 2.065442019 24-27 2.066260902 ( 1.095362024) ( 1.528294406) ( 1.093477804) ( 1.092984847) ( 1.093418181) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 21-24-25 111.09865163 21-24-26 111.67960960 21-24-27 111.11349404 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 25-24-26 107.67980900 25-24-27 107.40220497 26-24-27 107.67081522 NUCLEAR CHARGE: 91 NUMBER OF PRIMITIVE AOS: 664 NUMBER OF SYMMETRY AOS: 613 NUMBER OF CONTRACTIONS: 418 ( 418A ) NUMBER OF CORE ORBITALS: 14 ( 14A ) NUMBER OF VALENCE ORBITALS: 57 ( 57A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 588.22817189 Eigenvalues of metric 1 0.576E-04 0.119E-03 0.280E-03 0.426E-03 0.440E-03 0.453E-03 0.509E-03 0.567E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5420.089 MB (compressed) written to integral file ( 23.0%) Node minimum: 1337.983 MB, node maximum: 1366.032 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 958563112. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 30 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2941859825. AND WROTE 358032429. INTEGRALS IN 1039 RECORDS. CPU TIME: 70.45 SEC, REAL TIME: 85.78 SEC SORT2 READ 1433313689. AND WROTE 3834383806. INTEGRALS IN 20844 RECORDS. CPU TIME: 26.99 SEC, REAL TIME: 63.05 SEC Node minimum: 958563112. Node maximum: 958628791. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.96 500 610 702 700 900 950 970 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 13 110.16 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 9001 1800 700 CHANGE-E GRID GEOM PROGRAMS * TOTAL INT IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CPU TIMES * 10594.97 150.20 1.87 1191.64 9.05 36.57 13.54 0.87 246.10 146.43 2.43 REAL TIME * 11499.41 SEC DISK USED * 24.67 GB SF USED * 624.44 MB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Warning: extending grid record 1800.2 from 1803 to 2211 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 107356 points in CPU time 1.3 Computed new grid on record 1800.1 in CPU time 1.7 337274 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 46+ 46- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.82E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 46 Molecular orbital dump at record 2100.2 Initial occupancy: 46 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -874.60320520 1997.993778 5.95386 -2.76896 0.63223 0 start 2 0.000D+00 0.488D-02 -865.65746074 1885.743823 -53.36079 25.39018 1.05052 1 diag 3 0.131D+01 0.156D-01 -874.66894964 1955.316189 6.43852 -3.81492 0.34900 2 diag 4 0.131D+01 0.477D-02 -874.99353281 1967.211621 6.12637 -2.47564 0.40313 3 diag 5 0.341D-02 0.118D-02 -875.02295996 1966.626481 5.62075 -1.45998 0.43696 4 diag 6 0.310D-02 0.296D-03 -875.02378629 1966.119229 5.46966 -1.31317 0.40884 5 diag 7 0.666D-03 0.212D-03 -875.02453894 1966.218558 5.44384 -1.37126 0.41161 6 diag 8 0.200D-03 0.502D-04 -875.02458211 1966.254570 5.45044 -1.33270 0.41720 7 diag 9 0.536D-04 0.178D-04 -875.02458638 1966.222167 5.44481 -1.33589 0.41638 8 diag 10 0.194D-04 0.490D-05 -875.02458671 1966.223570 5.44375 -1.33435 0.41575 9 orth 11 0.416D-05 0.158D-05 -875.02458666 1966.218645 5.44373 -1.33284 0.41589 0 orth Final occupancy: 46 !RKS STATE 1.1 Energy -875.024586658476 Nuclear energy 588.22817189 One-electron energy -2380.91095776 Two-electron energy 983.10932259 SCF exchange energy -85.31723647 Factor= 0.2700 Density functional -65.45112337 XC-M06=-65.45112337 Virial quotient -1.00322256 !RKS STATE 1.1 Dipole moment 5.44372584 -1.33283809 0.41588625 Dipole moment /Debye 13.83566472 -3.38751464 1.05700818 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.492857 -24.403150 -10.158870 -10.157930 -10.147023 -10.141851 -10.134517 -10.120385 -10.097726 -10.089329 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -9.363546 -7.071549 -7.066772 -7.066703 -0.829586 -0.733727 -0.693631 -0.660246 -0.626864 -0.592907 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.543834 -0.508251 -0.482687 -0.447415 -0.407762 -0.368921 -0.366853 -0.339580 -0.331324 -0.320301 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.299211 -0.294639 -0.276447 -0.271036 -0.265127 -0.246891 -0.244423 -0.218743 -0.215366 -0.207749 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 -0.169853 -0.126834 -0.125890 -0.088087 -0.086927 -0.082095 0.104963 0.135451 HOMO 46.1 -0.082095 = -2.2339eV LUMO 47.1 0.104963 = 2.8562eV LUMO-HOMO 0.187058 = 5.0901eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 14.96 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 15 114.35 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 9001 1800 700 1800(1) 2100 CHANGE-E GRID GEOM GRID RKS PROGRAMS * TOTAL KS INT IBBA CCSD(T) HF KS INT IBBA KS INT CPU TIMES * 10844.13 249.16 150.20 1.87 1191.64 9.05 36.57 13.54 0.87 246.10 146.43 REAL TIME * 11758.71 SEC DISK USED * 24.67 GB SF USED * 624.44 MB GA USED * 3.44 MB (max) 3.44 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(9) = -875.02458666 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RKS/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RKS/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Number of core orbitals: 14 ( 14 ) Number of closed-shell orbitals: 32 ( 32 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 71 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: 46 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 24 iter; Final gradient 0.81E-06 Iterative localization: IB/PM, 16 iter; Final gradient 0.55E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.588945 0.635487 1 CL1 - 2 F1 0.058359 0.020172 2 F1 - 3 C1 0.201662 0.185484 2 F1 - 1 CL1 0.058359 0.020172 3 C1 - 6 C2 0.968034 1.063601 3 C1 - 5 H2 0.931285 0.977753 3 C1 - 4 H1 0.922334 0.971094 3 C1 - 1 CL1 0.588945 0.635487 3 C1 - 2 F1 0.201662 0.185484 4 H1 - 3 C1 0.922334 0.971094 5 H2 - 3 C1 0.931285 0.977753 6 C2 - 3 C1 0.968034 1.063601 6 C2 - 13 C 0.957186 1.022628 6 C2 - 8 H4 0.927205 0.959218 6 C2 - 7 H3 0.918453 0.956513 7 H3 - 6 C2 0.918453 0.956513 8 H4 - 6 C2 0.927205 0.959218 9 C - 10 C 0.957527 1.021693 9 C - 18 C 0.957309 1.021457 9 C - 12 H 0.936362 0.964327 9 C - 11 H 0.936351 0.963887 10 C - 13 C 0.957951 1.023406 10 C - 9 C 0.957527 1.021693 10 C - 15 H 0.936127 0.962840 10 C - 14 H 0.936072 0.963392 11 H - 9 C 0.936351 0.963887 12 H - 9 C 0.936362 0.964327 13 C - 10 C 0.957951 1.023406 13 C - 6 C2 0.957186 1.022628 13 C - 16 H 0.934137 0.960548 13 C - 17 H 0.932540 0.961969 14 H - 10 C 0.936072 0.963392 15 H - 10 C 0.936127 0.962840 16 H - 13 C 0.934137 0.960548 17 H - 13 C 0.932540 0.961969 18 C - 9 C 0.957309 1.021457 18 C - 21 C 0.956420 1.019462 18 C - 19 H 0.936236 0.963706 18 C - 20 H 0.936232 0.963871 19 H - 18 C 0.936236 0.963706 20 H - 18 C 0.936232 0.963871 21 C - 24 C 0.969470 1.033663 21 C - 18 C 0.956420 1.019462 21 C - 22 H 0.938518 0.967236 21 C - 23 H 0.938498 0.967372 22 H - 21 C 0.938518 0.967236 23 H - 21 C 0.938498 0.967372 24 C - 21 C 0.969470 1.033663 24 C - 26 H 0.956106 0.984936 24 C - 25 H 0.952869 0.979792 24 C - 27 H 0.952847 0.979861 25 H - 24 C 0.952869 0.979792 26 H - 24 C 0.956106 0.984936 27 H - 24 C 0.952847 0.979861 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.708668 2 F1 0.305529 3 C1 3.663703 4 H1 0.983437 5 H2 0.985261 6 C2 3.869777 7 H3 0.993324 8 H4 0.998946 9 C 3.875267 10 C 3.874935 11 H 0.999253 12 H 0.999002 13 C 3.873935 14 H 0.999185 15 H 0.999555 16 H 0.999054 17 H 0.996580 18 C 3.874915 19 H 0.999328 20 H 0.999228 21 C 3.876632 22 H 0.998959 23 H 0.998869 24 C 3.876012 25 H 0.998795 26 H 0.998578 27 H 0.998758 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.98122 11.56663 17.54785 -0.54785 2 F1 3.99796 5.83883 9.83679 -0.83679 3 C1 3.38952 2.51724 5.90676 0.09324 4 H1 0.87130 0.87130 0.12870 5 H2 0.87860 0.87860 0.12140 6 C2 3.31265 2.73483 6.04748 -0.04748 7 H3 0.91829 0.91829 0.08171 8 H4 0.96754 0.96754 0.03246 9 C 3.31720 2.74526 6.06246 -0.06246 10 C 3.31692 2.74312 6.06005 -0.06005 11 H 0.97267 0.97267 0.02733 12 H 0.96842 0.96842 0.03158 13 C 3.31744 2.75488 6.07232 -0.07232 14 H 0.97145 0.97145 0.02855 15 H 0.97891 0.97891 0.02109 16 H 0.96924 0.96924 0.03076 17 H 0.94152 0.94152 0.05848 18 C 3.31951 2.74678 6.06629 -0.06629 19 H 0.97408 0.97408 0.02592 20 H 0.97222 0.97222 0.02778 21 C 3.31703 2.74829 6.06531 -0.06531 22 H 0.96773 0.96773 0.03227 23 H 0.96636 0.96636 0.03364 24 C 3.32999 2.79403 6.12403 -0.12403 25 H 0.96528 0.96528 0.03472 26 H 0.96230 0.96230 0.03770 27 H 0.96475 0.96475 0.03525 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.98122 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.95689 1.61402 1.99573 2 F1 1s 2.00000 2 F1 2s 1.99797 2 F1 2p 1.98802 1.86314 1.98767 3 C1 1s 1.99998 3 C1 2s 1.38954 3 C1 2p 0.93086 0.60080 0.98557 4 H1 1s 0.87130 5 H2 1s 0.87860 6 C2 1s 1.99999 6 C2 2s 1.31266 6 C2 2p 0.87499 0.95909 0.90075 7 H3 1s 0.91829 8 H4 1s 0.96754 9 C 1s 1.99999 9 C 2s 1.31721 9 C 2p 0.90090 0.93689 0.90747 10 C 1s 1.99999 10 C 2s 1.31693 10 C 2p 0.91113 0.93200 0.89999 11 H 1s 0.97267 12 H 1s 0.96842 13 C 1s 1.99999 13 C 2s 1.31745 13 C 2p 0.89112 0.94851 0.91524 14 H 1s 0.97145 15 H 1s 0.97891 16 H 1s 0.96924 17 H 1s 0.94152 18 C 1s 1.99999 18 C 2s 1.31952 18 C 2p 0.90944 0.93444 0.90289 19 H 1s 0.97408 20 H 1s 0.97222 21 C 1s 1.99999 21 C 2s 1.31704 21 C 2p 0.89881 0.93800 0.91148 22 H 1s 0.96773 23 H 1s 0.96636 24 C 1s 1.99999 24 C 2s 1.33000 24 C 2p 0.92144 0.94245 0.93014 25 H 1s 0.96528 26 H 1s 0.96230 27 H 1s 0.96475 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -101.492797 CL1 1 2.000 2 1 -24.400143 F1 2 2.000 3 1 -10.157251 C 24 2.000 4 1 -10.156369 C 21 2.000 5 1 -10.145448 C 18 2.000 6 1 -10.140338 C1 3 2.000 7 1 -10.132951 C 9 2.000 8 1 -10.118824 C 10 2.000 9 1 -10.096122 C 13 2.000 10 1 -10.087797 C2 6 2.000 11 1 -9.363351 CL1 1 2.000 12 1 -7.071538 CL1 1 2.000 13 1 -7.066759 CL1 1 2.000 14 1 -7.066700 CL1 1 2.000 15 1 -0.807140 F1 2 2.000 16 1 -0.579073 CL1 1 2.000 17 1 -0.436276 C 24 0.999 C 21 0.972 (other: 0.029) 18 1 -0.429626 C 21 1.000 C 18 0.966 (other: 0.034) 19 1 -0.419879 C 18 1.016 C 9 0.950 (other: 0.034) 20 1 -0.415479 C 24 1.037 H 26 0.949 21 1 -0.413965 C 24 1.034 H 27 0.951 22 1 -0.413956 C 24 1.034 H 25 0.951 23 1 -0.406993 C 21 1.029 H 23 0.949 (other: 0.022) 24 1 -0.406720 C 21 1.027 H 22 0.950 (other: 0.023) 25 1 -0.406596 C 9 1.020 C 10 0.947 (other: 0.034) 26 1 -0.396435 C 18 1.022 H 20 0.954 (other: 0.024) 27 1 -0.396185 C 18 1.020 H 19 0.957 (other: 0.024) 28 1 -0.390052 C 10 1.033 C 13 0.932 (other: 0.035) 29 1 -0.384591 C 9 1.027 H 12 0.950 (other: 0.023) 30 1 -0.383886 C 9 1.021 H 11 0.955 (other: 0.024) 31 1 -0.382753 C1 3 1.171 H1 4 0.821 32 1 -0.376493 C1 3 1.001 C2 6 0.941 H1 4 0.024 (other: 0.035) 33 1 -0.369188 C 10 1.023 H 14 0.953 (other: 0.024) 34 1 -0.369019 C 13 1.007 C2 6 0.954 (other: 0.039) 35 1 -0.367968 C 10 1.013 H 15 0.963 (other: 0.025) 36 1 -0.367802 C1 3 1.133 H2 5 0.849 37 1 -0.351581 C 13 1.063 H 17 0.916 (other: 0.021) 38 1 -0.349578 C2 6 1.089 H3 7 0.879 C1 3 0.022 39 1 -0.347763 C 13 1.025 H 16 0.951 (other: 0.024) 40 1 -0.342362 C2 6 1.023 H4 8 0.944 (other: 0.033) 41 1 -0.203585 CL1 1 1.543 C1 3 0.425 (other: 0.032) 42 1 -0.134310 CL1 1 1.993 43 1 -0.132715 CL1 1 1.998 44 1 -0.114987 F1 2 1.852 C1 3 0.127 (other: 0.021) 45 1 -0.098827 F1 2 1.987 46 1 -0.093242 F1 2 1.993 Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 14.96 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 15 115.75 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 9001 1800 700 1800(1) 2100 CHANGE-E GRID GEOM GRID RKS PROGRAMS * TOTAL IBBA KS INT IBBA CCSD(T) HF KS INT IBBA KS CPU TIMES * 10845.01 0.87 249.16 150.20 1.87 1191.64 9.05 36.57 13.54 0.87 246.10 REAL TIME * 11760.22 SEC DISK USED * 24.67 GB SF USED * 624.44 MB GA USED * 3.44 MB (max) 3.44 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=RKS/LOCAL(IBO) (state 1.1) Mulliken population on active atoms 1- 10 2.000004 1.999921 0.000000 0.000000 0.000000 2.001094 0.000021 0.000391 0.003427 2.010018 11- 20 2.000190 2.000038 2.000037 2.000003 2.003538 2.001016 0.000019 0.000032 0.000434 0.000000 21- 30 0.000001 0.000001 0.000004 0.000006 0.001056 0.000007 0.000009 0.009186 0.000218 0.000072 31- 40 1.988787 2.006542 0.003704 0.910054 0.001588 1.997470 0.042043 2.028128 0.031821 2.058115 41- 46 1.994564 1.991880 1.997416 2.001828 1.994639 1.990903 Total population of LMOs on active atoms = 43.0702 Atoms in active region: C1 H1 H2 F1 CL1 C2 H3 H4 MOs in active region: 34.1 31.1 46.1 42.1 41.1 45.1 43.1 36.1 2.1 14.1 1.1 13.1 12.1 11.1 16.1 6.1 44.1 15.1 32.1 10.1 38.1 40.1 Total number of electrons: 92.0000 Number of frozen electrons: 48.0000 Number of active electrons: 44.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: XC-M06 Factor: 1.0000 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 : 0.000500000 Number of functions on active atoms =154 Number of functions on enviorment atoms =264 Mulliken net orbital population of ALL AOs = 26.76230582 Mulliken net orbital population of active AOs = 25.44346720 Mulliken net opbital population on environment AOs = 1.31883861 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 158 159 163 166 167 168 161-180 188 189 190 191 194 196 197 198 199 219 225 229 230 231 232 233 234 235 236 237 181-200 238 239 240 241 242 251 252 262 267 268 272 273 274 278 279 280 287 288 295 296 201-204 297 323 331 374 Keeping basis centres : 1 [CL] 2 [F] 3 [C] 4 [H] 5 [H] 6 [C] 7 [H] 8 [H] 9 [C] 10 [C] 11 [H] 12 [H] 13 [C] 14 [H] 15 [H] 16 [H] 17 [H] 18 [C] 20 [H] 21 [C] 24 [C] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 158 159 163 164 165 166 161-180 167 168 188 189 190 191 192 193 194 195 196 197 198 199 219 225 229 230 231 232 181-200 233 234 235 236 237 238 239 240 241 242 248 249 250 251 252 262 267 268 272 273 201-212 274 278 279 280 287 288 295 296 297 323 331 374 Number of functions is being trimmed from 418 to 212 Trimmed basis set is: Basis set: RE-BASIS Basis size: 212 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 0.288875 1.000000 9 p 0.100568 1.000000 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 11 s 0.103072 1.000000 12 s 0.103072 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 0.318000 0.577350 14 s 0.103072 1.000000 15 s 0.327230 1.000000 15 s 0.103072 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 0.100568 1.000000 19 s 0.103072 1.000000 20 s 0.095164 1.000000 21 s 0.095164 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 418 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 13575.349682 0.000606 9 s 2035.233368 0.004698 9 s 463.225624 0.024332 9 s 131.200196 0.097400 9 s 42.853016 0.301956 9 s 15.584186 0.662336 9 s 6.206714 0.655953 9 s 2.576490 0.375856 9 s 0.576963 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 34.697232 0.011327 9 p 7.958262 0.076170 9 p 2.378083 0.301923 9 p 0.814332 0.727850 9 p 0.288875 1.000000 9 p 0.100568 1.000000 9 d 1.097000 0.577350 9 d 0.318000 0.577350 9 f 0.761000 0.258199 10 s 13575.349682 0.000606 10 s 2035.233368 0.004698 10 s 463.225624 0.024332 10 s 131.200196 0.097400 10 s 42.853016 0.301956 10 s 15.584186 0.662336 10 s 6.206714 0.655953 10 s 2.576490 0.375856 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 10 d 1.097000 0.577350 10 d 0.318000 0.577350 10 f 0.761000 0.258199 11 s 34.061341 0.025439 11 s 5.123575 0.190086 11 s 1.164663 0.852441 11 s 0.327230 1.000000 11 s 0.103072 1.000000 11 p 0.800000 1.000000 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 34.061341 0.025439 14 s 5.123575 0.190086 14 s 1.164663 0.852441 14 s 0.327230 1.000000 14 s 0.103072 1.000000 14 p 0.800000 1.000000 15 s 34.061341 0.025439 15 s 5.123575 0.190086 15 s 1.164663 0.852441 15 s 0.327230 1.000000 15 s 0.103072 1.000000 15 p 0.800000 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 16 p 0.800000 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 17 p 0.800000 1.000000 18 s 13575.349682 0.000606 18 s 2035.233368 0.004698 18 s 463.225624 0.024332 18 s 131.200196 0.097400 18 s 42.853016 0.301956 18 s 15.584186 0.662336 18 s 6.206714 0.655953 18 s 2.576490 0.375856 18 s 0.576963 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 34.697232 0.011327 18 p 7.958262 0.076170 18 p 2.378083 0.301923 18 p 0.814332 0.727850 18 p 0.288875 1.000000 18 p 0.100568 1.000000 18 d 1.097000 0.577350 18 d 0.318000 0.577350 18 f 0.761000 0.258199 19 s 34.061341 0.025439 19 s 5.123575 0.190086 19 s 1.164663 0.852441 19 s 0.327230 1.000000 19 s 0.103072 1.000000 19 p 0.800000 1.000000 20 s 34.061341 0.025439 20 s 5.123575 0.190086 20 s 1.164663 0.852441 20 s 0.327230 1.000000 20 s 0.103072 1.000000 20 p 0.800000 1.000000 21 s 13575.349682 0.000606 21 s 2035.233368 0.004698 21 s 463.225624 0.024332 21 s 131.200196 0.097400 21 s 42.853016 0.301956 21 s 15.584186 0.662336 21 s 6.206714 0.655953 21 s 2.576490 0.375856 21 s 0.576963 1.000000 21 s 0.229728 1.000000 21 s 0.095164 1.000000 21 p 34.697232 0.011327 21 p 7.958262 0.076170 21 p 2.378083 0.301923 21 p 0.814332 0.727850 21 p 0.288875 1.000000 21 p 0.100568 1.000000 21 d 1.097000 0.577350 21 d 0.318000 0.577350 21 f 0.761000 0.258199 22 s 34.061341 0.025439 22 s 5.123575 0.190086 22 s 1.164663 0.852441 22 s 0.327230 1.000000 22 s 0.103072 1.000000 22 p 0.800000 1.000000 23 s 34.061341 0.025439 23 s 5.123575 0.190086 23 s 1.164663 0.852441 23 s 0.327230 1.000000 23 s 0.103072 1.000000 23 p 0.800000 1.000000 24 s 13575.349682 0.000606 24 s 2035.233368 0.004698 24 s 463.225624 0.024332 24 s 131.200196 0.097400 24 s 42.853016 0.301956 24 s 15.584186 0.662336 24 s 6.206714 0.655953 24 s 2.576490 0.375856 24 s 0.576963 1.000000 24 s 0.229728 1.000000 24 s 0.095164 1.000000 24 p 34.697232 0.011327 24 p 7.958262 0.076170 24 p 2.378083 0.301923 24 p 0.814332 0.727850 24 p 0.288875 1.000000 24 p 0.100568 1.000000 24 d 1.097000 0.577350 24 d 0.318000 0.577350 24 f 0.761000 0.258199 25 s 34.061341 0.025439 25 s 5.123575 0.190086 25 s 1.164663 0.852441 25 s 0.327230 1.000000 25 s 0.103072 1.000000 25 p 0.800000 1.000000 26 s 34.061341 0.025439 26 s 5.123575 0.190086 26 s 1.164663 0.852441 26 s 0.327230 1.000000 26 s 0.103072 1.000000 26 p 0.800000 1.000000 27 s 34.061341 0.025439 27 s 5.123575 0.190086 27 s 1.164663 0.852441 27 s 0.327230 1.000000 27 s 0.103072 1.000000 27 p 0.800000 1.000000 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 H 0.00 3.389756707 -1.763619031 -1.866091320 12 H 0.00 3.609091549 1.530324782 -2.090766528 13 C 0.00 -1.209942505 0.325393831 -0.387365510 14 H 0.00 1.527616805 1.966879863 2.133837166 15 H 0.00 1.304041417 -1.331697559 2.364400761 16 H 0.00 -1.447900598 -1.413148534 -1.487526265 17 H 0.00 -1.224073877 1.912739209 -1.710908900 18 C 0.00 6.134791773 -0.113719939 0.647614812 19 H 0.00 6.344381297 1.609228407 1.780344997 20 C 0.00 8.419854272 -0.378177661 -1.101508130 21 C 0.00 10.942666994 -0.452099968 0.302354290 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072572421 18-20 2.889788847 20-21 2.888057865 ( 1.093699608) ( 1.096758093) ( 1.529210402) ( 1.528294406) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.20700814 9-18-20 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-20-21 113.50670211 19-18-20 109.08178966 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 341 NUMBER OF SYMMETRY AOS: 319 NUMBER OF CONTRACTIONS: 212 ( 212A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.107E-03 0.296E-03 0.543E-03 0.626E-03 0.103E-02 0.148E-02 0.150E-02 0.176E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 768.082 MB (compressed) written to integral file ( 34.9%) Node minimum: 185.860 MB, node maximum: 196.870 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 63720760. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15995008 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 275496229. AND WROTE 48442569. INTEGRALS IN 140 RECORDS. CPU TIME: 7.69 SEC, REAL TIME: 9.05 SEC SORT2 READ 193777885. AND WROTE 254894331. INTEGRALS IN 2932 RECORDS. CPU TIME: 1.97 SEC, REAL TIME: 9.97 SEC Node minimum: 63715116. Node maximum: 63732050. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Use fine grid record 1800.2 for energy threshold 1.0D-06 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 90148 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 0.2 Created sensible starting orbitals ekern(old,new): -86.901563167720951 139.01966210987209 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 CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 H 0.00 3.389756707 -1.763619031 -1.866091320 12 H 0.00 3.609091549 1.530324782 -2.090766528 13 C 0.00 -1.209942505 0.325393831 -0.387365510 14 H 0.00 1.527616805 1.966879863 2.133837166 15 H 0.00 1.304041417 -1.331697559 2.364400761 16 H 0.00 -1.447900598 -1.413148534 -1.487526265 17 H 0.00 -1.224073877 1.912739209 -1.710908900 18 C 0.00 6.134791773 -0.113719939 0.647614812 19 H 0.00 6.344381297 1.609228407 1.780344997 20 C 0.00 8.419854272 -0.378177661 -1.101508130 21 C 0.00 10.942666994 -0.452099968 0.302354290 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072572421 18-20 2.889788847 20-21 2.888057865 ( 1.093699608) ( 1.096758093) ( 1.529210402) ( 1.528294406) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.20700814 9-18-20 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-20-21 113.50670211 19-18-20 109.08178966 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 341 NUMBER OF SYMMETRY AOS: 319 NUMBER OF CONTRACTIONS: 212 ( 212A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.107E-03 0.296E-03 0.543E-03 0.626E-03 0.103E-02 0.148E-02 0.150E-02 0.176E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 768.082 MB (compressed) written to integral file ( 34.9%) Node minimum: 189.268 MB, node maximum: 197.657 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 63720760. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15995008 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 275496229. AND WROTE 48442569. INTEGRALS IN 140 RECORDS. CPU TIME: 7.95 SEC, REAL TIME: 9.36 SEC SORT2 READ 193777885. AND WROTE 254894331. INTEGRALS IN 3016 RECORDS. CPU TIME: 2.28 SEC, REAL TIME: 3.88 SEC Node minimum: 63715116. Node maximum: 63732050. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.15 500 610 700 702 900 950 970 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 19 122.62 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 RKS GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA KS INT IBBA CCSD(T) HF KS INT IBBA CPU TIMES * 10932.37 17.91 0.87 249.16 150.20 1.87 1191.64 9.05 36.57 13.54 0.87 REAL TIME * 11868.62 SEC DISK USED * 24.67 GB SF USED * 624.44 MB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 90148 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.3 172983 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 22+ 22- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 22 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 -772.22056791 664.151054 -168.31210 4.97994 -8.15220 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 90148 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.974D-01 -843.97312800 1075.952086 31.70459 10.90022 11.01406 1 diag 3 0.126D+02 0.795D-01 -849.65212476 891.123963 -12.33102 -32.63171 -13.52358 2 diag 4 0.646D-01 0.631D-01 -820.43733309 995.882084 47.16423 73.94306 11.89471 3 diag 5 0.192D+00 0.828D-01 -874.02219287 880.070383 9.94939 -4.71340 2.31524 4 diag 6 0.194D+00 0.162D-01 -871.44882378 880.412828 8.20731 10.78959 -2.91662 5 diag 7 0.143D+00 0.291D-01 -874.88394914 879.524214 8.11666 -2.19848 0.47663 6 diag 8 0.143D+00 0.597D-02 -874.95856347 872.702917 7.92050 -2.71333 0.64636 7 orth 9 0.593D-02 0.376D-02 -875.01544691 872.722887 7.84512 -1.73896 0.44290 8 diag 10 0.294D-02 0.615D-03 -875.01654970 873.217976 7.81000 -1.78402 0.38263 9 diag 11 0.591D-03 0.255D-03 -875.01677116 873.233480 7.79593 -1.85519 0.38407 9 diag 12 0.290D-03 0.544D-04 -875.01678083 873.314444 7.80338 -1.85448 0.39407 9 diag 13 0.621D-04 0.141D-04 -875.01678150 873.311619 7.80378 -1.85550 0.39155 9 diag 14 0.150D-04 0.494D-05 -875.01678161 873.309724 7.80291 -1.85721 0.39278 9 diag 15 0.598D-05 0.125D-05 -875.01678162 873.311934 7.80319 -1.85698 0.39238 0 orth Final occupancy: 22 !RKS STATE 1.1 Energy -875.016781623606 Nuclear energy -86.90156317 One-electron energy -1186.68592823 Two-electron energy 436.65596695 Projector correction 0.4105E-05 SCF exchange energy -49.89980845 Factor= 0.2700 Density functional -38.08526128 XC-M06=-38.08526128 Virial quotient -1.36976696 !RKS STATE 1.1 Dipole moment 7.80318848 -1.85698240 0.39238112 Dipole moment /Debye 19.83242778 -4.71966932 0.99726800 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.491400 -24.401335 -10.139133 -10.086341 -9.362120 -7.070099 -7.065351 -7.065285 -0.828064 -0.647042 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.592204 -0.469521 -0.328641 -0.279581 -0.265834 -0.237469 -0.170428 -0.125961 -0.124990 -0.087048 21.1 22.1 23.1 24.1 -0.085660 -0.080736 0.157904 0.182664 HOMO 22.1 -0.080736 = -2.1969eV LUMO 23.1 0.157904 = 4.2968eV LUMO-HOMO 0.238640 = 6.4937eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 9.15 500 610 700 702 900 950 970 1008 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 21 123.64 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 1800 GEOM RKS GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID 2101 RKS PROGRAMS * TOTAL KS INT IBBA KS INT IBBA CCSD(T) HF KS INT CPU TIMES * 10978.96 46.59 17.91 0.87 249.16 150.20 1.87 1191.64 9.05 36.57 13.54 REAL TIME * 11917.20 SEC DISK USED * 24.67 GB SF USED * 624.44 MB GA USED * 3.44 MB (max) 2.88 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(9) = -875.01678162 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 22+ 22- 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 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -873.35838051 800.458214 7.80319 -1.85698 0.39238 0 start 2 0.000D+00 0.544D-02 -873.39920095 799.285256 7.90676 -1.99148 0.39709 1 diag 3 0.458D-02 0.715D-03 -873.40150551 799.847655 7.92862 -2.00473 0.41476 2 diag 4 0.875D-03 0.267D-03 -873.40189648 799.744743 7.94172 -1.98633 0.41810 3 diag 5 0.216D-03 0.114D-03 -873.40197802 799.691141 7.94534 -1.98492 0.42089 4 diag 6 0.109D-03 0.323D-04 -873.40198751 799.734312 7.94690 -1.98487 0.42275 5 diag 7 0.415D-04 0.120D-04 -873.40198895 799.726376 7.94799 -1.98260 0.42339 6 diag 8 0.249D-04 0.371D-05 -873.40198908 799.725056 7.94812 -1.98263 0.42356 7 orth 9 0.832D-05 0.106D-05 -873.40198908 799.725902 7.94821 -1.98240 0.42360 8 diag 10 0.239D-05 0.240D-06 -873.40198909 799.725854 7.94823 -1.98238 0.42361 0 orth Final occupancy: 22 !RHF STATE 1.1 Energy -873.401989087138 Nuclear energy -86.90156317 One-electron energy -1186.36335784 Two-electron energy 399.86292698 Projector correction 0.4938E-05 Virial quotient -1.36781198 !RHF STATE 1.1 Dipole moment 7.94822979 -1.98237971 0.42361237 Dipole moment /Debye 20.20106187 -5.03837663 1.07664472 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -104.604628 -25.895985 -11.151092 -11.076510 -10.332818 -7.799373 -7.798803 -7.798783 -1.160630 -0.908098 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.831916 -0.689860 -0.497704 -0.430220 -0.417106 -0.384632 -0.295728 -0.263684 -0.258610 -0.247554 21.1 22.1 23.1 24.1 -0.246241 -0.228777 0.286115 0.300980 HOMO 22.1 -0.228777 = -6.2253eV LUMO 23.1 0.286115 = 7.7856eV LUMO-HOMO 0.514892 = 14.0109eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 9.15 500 610 700 702 900 950 970 1008 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 22 125.56 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 1800 GEOM RKS GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID 2101 2102 RKS RHF PROGRAMS * TOTAL HF KS INT IBBA KS INT IBBA CCSD(T) HF KS CPU TIMES * 10990.87 11.91 46.59 17.91 0.87 249.16 150.20 1.87 1191.64 9.05 36.57 REAL TIME * 11930.52 SEC DISK USED * 24.67 GB SF USED * 624.44 MB GA USED * 3.44 MB (max) 2.88 MB (current) ********************************************************************************************************************************** 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: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Number of external orbitals: 190 ( 190 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 14 Number of N-2 electron functions: 105 Number of singly external CSFs: 2660 Number of doubly external CSFs: 3539130 Total number of CSFs: 3541791 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.10 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 122.54 Mwords without degradation in triples Integral transformation finished. Total CPU: 54.27 sec, npass= 1 Memory used: 80.59 MW Reference energy: -873.40199402 MP2 singlet pair energy: -0.50556590 MP2 triplet pair energy: -0.29005278 MP2 correlation energy: -0.79561869 MP2 total energy: -874.19761271 SCS-MP2 correlation energy: -0.78715637 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -874.18915039 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.25164267 -0.83574513 -874.23773915 -0.04012645 -0.01714991 0.65D-02 0.41D-02 1 1 107.33 53.34 2 1.26906567 -0.83701319 -874.23900721 -0.00126806 -0.01915509 0.14D-03 0.88D-03 2 2 161.35 54.35 3 1.27685034 -0.83749921 -874.23949323 -0.00048602 -0.00352258 0.26D-03 0.59D-04 3 3 215.49 54.67 4 1.28014053 -0.83741662 -874.23941064 0.00008259 -0.00115167 0.59D-04 0.10D-04 4 4 269.45 54.92 5 1.28256319 -0.83734853 -874.23934255 0.00006809 -0.00054828 0.98D-05 0.24D-05 5 5 322.81 54.83 6 1.28360172 -0.83733044 -874.23932446 0.00001809 -0.00011001 0.23D-05 0.36D-06 6 6 376.06 54.79 7 1.28400721 -0.83730780 -874.23930183 0.00002264 -0.00002602 0.23D-06 0.11D-06 6 1 429.68 54.80 8 1.28412225 -0.83730041 -874.23929443 0.00000739 -0.00002091 0.10D-06 0.16D-07 6 2 484.26 54.94 9 1.28412222 -0.83730241 -874.23929643 -0.00000199 0.00000634 0.23D-07 0.53D-08 6 3 538.56 55.05 10 1.28415301 -0.83729965 -874.23929367 0.00000276 -0.00000616 0.41D-08 0.14D-08 6 4 592.42 55.06 11 1.28414440 -0.83730066 -874.23929469 -0.00000101 0.00000179 0.11D-08 0.22D-09 6 6 646.46 55.06 12 1.28414469 -0.83730056 -874.23929458 0.00000011 0.00000023 0.15D-09 0.83D-10 6 2 700.55 55.07 13 1.28414466 -0.83730056 -874.23929458 -0.00000000 0.00000029 0.20D-10 0.75D-11 6 5 755.03 55.14 Norm of t1 vector: 0.12260025 S-energy: 0.00000013 T1 diagnostic: 0.01638315 D1 diagnostic: 0.07362581 Total CPU time for triples: 993.05 sec RESULTS ======= Reference energy -873.401994021642 CCSD singlet pair energy -0.569534307363 CCSD triplet pair energy -0.267766376580 CCSD correlation energy -0.837300558537 Triples (T) contribution -0.031220750880 Total correlation energy -0.868521309417 CCSD total energy -874.239294580179 CCSD[T] energy -874.272578619704 CCSD-T energy -874.269821835713 !CCSD(T) total energy -874.270515331059 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 54.93 2.78 57.71 58.13 CCSD iterations 700.17 9.82 709.99 716.95 Triples 993.05 5.14 998.19 998.22 Program statistics: Available memory in ccsd: 499999116 Min. memory needed in ccsd: 9065779 Max. memory used in ccsd: 12246705 Max. memory used in cckext: 9932745 (13 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 452.90 500 610 700 702 900 950 970 1008 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 22 125.56 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 1800 GEOM RKS GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID 2101 2102 RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) HF CPU TIMES * 12739.28 1748.40 11.91 46.59 17.91 0.87 249.16 150.20 1.87 1191.64 9.05 REAL TIME * 13704.77 SEC DISK USED * 24.84 GB SF USED * 774.14 MB GA USED * 3.44 MB (max) 2.88 MB (current) ********************************************************************************************************************************** SETTING FINAL(9) = -874.27051533 AU SETTING CORRECT(9) = -0.00780503 AU SETTING FINAL_CORRECT(9) = -874.27832037 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2102.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2102.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 65 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: 22 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization:1279 iter; Final gradient 0.10E-05 Iterative localization: IB/PM, 14 iter; Final gradient 0.47E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.544736 0.760562 1 CL1 - 2 F1 0.021111 0.006682 2 F1 - 3 C1 0.101346 0.120662 2 F1 - 1 CL1 0.021111 0.006682 3 C1 - 6 C2 0.958089 1.074057 3 C1 - 5 H2 0.937502 0.984922 3 C1 - 4 H1 0.929093 0.979847 3 C1 - 1 CL1 0.544736 0.760562 3 C1 - 2 F1 0.101346 0.120662 4 H1 - 3 C1 0.929093 0.979847 5 H2 - 3 C1 0.937502 0.984922 6 C2 - 3 C1 0.958089 1.074057 6 C2 - 8 H4 0.944074 0.986188 6 C2 - 13 C 0.942034 2.731389 6 C2 - 7 H3 0.937648 0.981785 7 H3 - 6 C2 0.937648 0.981785 8 H4 - 6 C2 0.944074 0.986188 13 C - 6 C2 0.942034 2.731389 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.615536 2 F1 0.147137 3 C1 3.517180 4 H1 0.982796 5 H2 0.984707 6 C2 3.863036 7 H3 0.995241 8 H4 0.999788 9 C 0.038719 10 C 0.007746 11 H 0.000551 12 H 0.000097 13 C 1.021711 14 H 0.001595 15 H 0.001049 16 H 0.008671 17 H 0.014992 18 C 0.002662 19 H 0.000010 20 C 0.000249 21 C 0.000065 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.97877 11.64568 17.62445 -0.62445 2 F1 3.99802 5.92628 9.92429 -0.92429 3 C1 3.38884 2.38960 5.77844 0.22156 4 H1 0.86884 0.86884 0.13116 5 H2 0.87634 0.87634 0.12366 6 C2 3.29492 2.65537 5.95029 0.04971 7 H3 0.93101 0.93101 0.06899 8 H4 0.98543 0.98543 0.01457 9 C 0.00326 0.01627 0.01953 -0.01953 10 C 0.00298 0.00090 0.00388 -0.00388 11 H 0.00028 0.00028 -0.00028 12 H 0.00005 0.00005 -0.00005 13 C 0.35145 0.67104 1.02250 -1.02250 14 H 0.00080 0.00080 -0.00080 15 H 0.00052 0.00052 -0.00052 16 H 0.00435 0.00435 -0.00435 17 H 0.00752 0.00752 -0.00752 18 C 0.00068 0.00065 0.00133 -0.00133 19 H 0.00001 0.00001 -0.00001 20 C 0.00005 0.00007 0.00012 -0.00012 21 C 0.00002 0.00001 0.00003 -0.00003 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.97877 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.96444 1.68459 1.99666 2 F1 1s 2.00000 2 F1 2s 1.99802 2 F1 2p 1.99417 1.93905 1.99305 3 C1 1s 1.99998 3 C1 2s 1.38886 3 C1 2p 0.93743 0.45940 0.99277 4 H1 1s 0.86884 5 H2 1s 0.87634 6 C2 1s 1.99998 6 C2 2s 1.29495 6 C2 2p 0.84549 0.93771 0.87217 7 H3 1s 0.93101 8 H4 1s 0.98543 9 C 1s 0.00101 9 C 2s 0.00225 9 C 2p 0.01181 0.00032 0.00414 10 C 1s 0.00023 10 C 2s 0.00275 10 C 2p 0.00017 0.00026 0.00046 11 H 1s 0.00028 12 H 1s 0.00005 13 C 1s 0.00000 13 C 2s 0.35145 13 C 2p 0.37925 0.01187 0.27992 14 H 1s 0.00080 15 H 1s 0.00052 16 H 1s 0.00435 17 H 1s 0.00752 18 C 1s 0.00012 18 C 2s 0.00056 18 C 2p 0.00032 0.00027 0.00006 19 H 1s 0.00001 20 C 1s 0.00004 20 C 2s 0.00001 20 C 2p 0.00003 0.00001 0.00003 21 C 1s 0.00002 21 C 2s 0.00000 21 C 2p 0.00000 0.00000 0.00000 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -104.604506 CL1 1 2.000 2 1 -25.891693 F1 2 2.000 3 1 -11.149560 C1 3 2.000 4 1 -11.075094 C2 6 2.000 5 1 -10.332493 CL1 1 2.000 6 1 -7.799353 CL1 1 2.000 7 1 -7.798762 CL1 1 2.000 8 1 -7.798741 CL1 1 2.000 9 1 -1.115573 F1 2 2.000 10 1 -0.797570 CL1 1 2.000 11 1 -0.575342 C1 3 1.164 H1 4 0.829 12 1 -0.560866 C1 3 1.038 C2 6 0.911 (other: 0.051) 13 1 -0.559465 C1 3 1.133 H2 5 0.853 14 1 -0.542638 C 13 1.006 C2 6 0.948 (other: 0.046) 15 1 -0.520421 C2 6 1.073 H3 7 0.902 (other: 0.025) 16 1 -0.509541 C2 6 1.002 H4 8 0.970 (other: 0.027) 17 1 -0.328538 CL1 1 1.627 C1 3 0.349 (other: 0.024) 18 1 -0.298970 F1 2 1.934 C1 3 0.059 19 1 -0.279777 F1 2 1.994 20 1 -0.264613 F1 2 1.995 21 1 -0.260843 CL1 1 1.995 22 1 -0.254391 CL1 1 1.998 Localized orbitals saved to record 2102.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 452.90 500 610 700 702 900 950 970 1008 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 22 125.93 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 1800 GEOM RKS GEOM GEOM BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID 2101 2102 RKS RHF PROGRAMS * TOTAL IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) CPU TIMES * 12742.72 3.44 1748.40 11.91 46.59 17.91 0.87 249.16 150.20 1.87 1191.64 REAL TIME * 13709.22 SEC DISK USED * 24.84 GB SF USED * 774.14 MB GA USED * 3.44 MB (max) 2.88 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 10.00000000 SETTING BASIS = TZVP ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 6.00 3.600185270 -0.038110107 -0.737715064 10 C 6.00 1.315317413 0.238730991 1.009828067 11 H 1.00 3.389756707 -1.763619031 -1.866091320 12 H 1.00 3.609091549 1.530324782 -2.090766528 13 C 6.00 -1.209942505 0.325393831 -0.387365510 14 H 1.00 1.527616805 1.966879863 2.133837166 15 H 1.00 1.304041417 -1.331697559 2.364400761 16 H 1.00 -1.447900598 -1.413148534 -1.487526265 17 H 1.00 -1.224073877 1.912739209 -1.710908900 18 C 6.00 6.134791773 -0.113719939 0.647614812 19 H 1.00 6.129929508 -1.685526099 1.998901272 20 H 1.00 6.344381297 1.609228407 1.780344997 21 C 6.00 8.419854272 -0.378177661 -1.101508130 22 H 1.00 8.213685152 -2.098763849 -2.234330911 23 H 1.00 8.428176626 1.193120163 -2.448943328 24 C 6.00 10.942666994 -0.452099968 0.302354290 25 H 1.00 11.013471253 -2.040872089 1.621706268 26 H 1.00 12.534691334 -0.646103031 -0.999134107 27 H 1.00 11.235415806 1.274867825 1.398399222 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 24-25 2.066373572 24-26 2.065442019 24-27 2.066260902 ( 1.095362024) ( 1.528294406) ( 1.093477804) ( 1.092984847) ( 1.093418181) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 21-24-25 111.09865163 21-24-26 111.67960960 21-24-27 111.11349404 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 25-24-26 107.67980900 25-24-27 107.40220497 26-24-27 107.67081522 NUCLEAR CHARGE: 91 NUMBER OF PRIMITIVE AOS: 664 NUMBER OF SYMMETRY AOS: 613 NUMBER OF CONTRACTIONS: 418 ( 418A ) NUMBER OF CORE ORBITALS: 14 ( 14A ) NUMBER OF VALENCE ORBITALS: 57 ( 57A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 588.22817189 Eigenvalues of metric 1 0.576E-04 0.119E-03 0.280E-03 0.426E-03 0.440E-03 0.453E-03 0.509E-03 0.567E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5420.089 MB (compressed) written to integral file ( 23.0%) Node minimum: 1296.040 MB, node maximum: 1390.150 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 958563112. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 30 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2941859825. AND WROTE 358032429. INTEGRALS IN 1039 RECORDS. CPU TIME: 72.22 SEC, REAL TIME: 85.95 SEC SORT2 READ 1433313689. AND WROTE 3834383806. INTEGRALS IN 20684 RECORDS. CPU TIME: 23.82 SEC, REAL TIME: 64.67 SEC Node minimum: 958563112. Node maximum: 958628791. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 14.96 500 610 702 700 900 950 970 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 14 124.61 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 9001 1800 700 BASIS CHANGE-E GRID GEOM PROGRAMS * TOTAL INT IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CPU TIMES * 12891.27 148.54 3.44 1748.40 11.91 46.59 17.91 0.87 249.16 150.20 1.87 REAL TIME * 13916.65 SEC DISK USED * 25.20 GB SF USED * 774.14 MB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Warning: extending grid record 1800.2 from 1803 to 2211 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 107356 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.5 337274 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 46+ 46- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.82E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 46 Molecular orbital dump at record 2100.2 Initial occupancy: 46 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -874.60320520 1997.993778 5.95386 -2.76896 0.63223 0 start 2 0.000D+00 0.488D-02 -865.65746074 1885.743823 -53.36079 25.39018 1.05052 1 diag 3 0.131D+01 0.156D-01 -874.66894964 1955.316189 6.43852 -3.81492 0.34900 2 diag 4 0.131D+01 0.477D-02 -874.99353281 1967.211621 6.12637 -2.47564 0.40313 3 diag 5 0.341D-02 0.118D-02 -875.02295996 1966.626481 5.62075 -1.45998 0.43696 4 diag 6 0.310D-02 0.296D-03 -875.02378629 1966.119229 5.46966 -1.31317 0.40884 5 diag 7 0.666D-03 0.212D-03 -875.02453894 1966.218558 5.44384 -1.37126 0.41161 6 diag 8 0.200D-03 0.502D-04 -875.02458211 1966.254570 5.45044 -1.33270 0.41720 7 diag 9 0.536D-04 0.178D-04 -875.02458638 1966.222167 5.44481 -1.33589 0.41638 8 diag 10 0.194D-04 0.490D-05 -875.02458671 1966.223570 5.44375 -1.33435 0.41575 9 orth 11 0.416D-05 0.158D-05 -875.02458666 1966.218645 5.44373 -1.33284 0.41589 0 orth Final occupancy: 46 !RKS STATE 1.1 Energy -875.024586658476 Nuclear energy 588.22817189 One-electron energy -2380.91095776 Two-electron energy 983.10932259 SCF exchange energy -85.31723647 Factor= 0.2700 Density functional -65.45112337 XC-M06=-65.45112337 Virial quotient -1.00322256 !RKS STATE 1.1 Dipole moment 5.44372584 -1.33283809 0.41588625 Dipole moment /Debye 13.83566472 -3.38751464 1.05700818 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.492857 -24.403150 -10.158870 -10.157930 -10.147023 -10.141851 -10.134517 -10.120385 -10.097726 -10.089329 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -9.363546 -7.071549 -7.066772 -7.066703 -0.829586 -0.733727 -0.693631 -0.660246 -0.626864 -0.592907 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.543834 -0.508251 -0.482687 -0.447415 -0.407762 -0.368921 -0.366853 -0.339580 -0.331324 -0.320301 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.299211 -0.294639 -0.276447 -0.271036 -0.265127 -0.246891 -0.244423 -0.218743 -0.215366 -0.207749 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 -0.169853 -0.126834 -0.125890 -0.088087 -0.086927 -0.082095 0.104963 0.135451 HOMO 46.1 -0.082095 = -2.2339eV LUMO 47.1 0.104963 = 2.8562eV LUMO-HOMO 0.187058 = 5.0901eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 14.96 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 16 128.80 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 9001 1800 700 1800(1) 2100 BASIS CHANGE-E GRID GEOM GRID RKS PROGRAMS * TOTAL KS INT IBBA CCSD(T) HF KS INT IBBA KS INT CPU TIMES * 13124.66 233.39 148.54 3.44 1748.40 11.91 46.59 17.91 0.87 249.16 150.20 REAL TIME * 14159.92 SEC DISK USED * 25.20 GB SF USED * 774.14 MB GA USED * 3.44 MB (max) 3.44 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(10) = -875.02458666 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RKS/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RKS/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Number of core orbitals: 14 ( 14 ) Number of closed-shell orbitals: 32 ( 32 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 71 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: 46 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 24 iter; Final gradient 0.81E-06 Iterative localization: IB/PM, 16 iter; Final gradient 0.55E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.588945 0.635487 1 CL1 - 2 F1 0.058359 0.020172 2 F1 - 3 C1 0.201662 0.185484 2 F1 - 1 CL1 0.058359 0.020172 3 C1 - 6 C2 0.968034 1.063601 3 C1 - 5 H2 0.931285 0.977753 3 C1 - 4 H1 0.922334 0.971094 3 C1 - 1 CL1 0.588945 0.635487 3 C1 - 2 F1 0.201662 0.185484 4 H1 - 3 C1 0.922334 0.971094 5 H2 - 3 C1 0.931285 0.977753 6 C2 - 3 C1 0.968034 1.063601 6 C2 - 13 C 0.957186 1.022628 6 C2 - 8 H4 0.927205 0.959218 6 C2 - 7 H3 0.918453 0.956513 7 H3 - 6 C2 0.918453 0.956513 8 H4 - 6 C2 0.927205 0.959218 9 C - 10 C 0.957527 1.021693 9 C - 18 C 0.957309 1.021457 9 C - 12 H 0.936362 0.964327 9 C - 11 H 0.936351 0.963887 10 C - 13 C 0.957951 1.023406 10 C - 9 C 0.957527 1.021693 10 C - 15 H 0.936127 0.962840 10 C - 14 H 0.936072 0.963392 11 H - 9 C 0.936351 0.963887 12 H - 9 C 0.936362 0.964327 13 C - 10 C 0.957951 1.023406 13 C - 6 C2 0.957186 1.022628 13 C - 16 H 0.934137 0.960548 13 C - 17 H 0.932540 0.961969 14 H - 10 C 0.936072 0.963392 15 H - 10 C 0.936127 0.962840 16 H - 13 C 0.934137 0.960548 17 H - 13 C 0.932540 0.961969 18 C - 9 C 0.957309 1.021457 18 C - 21 C 0.956420 1.019462 18 C - 19 H 0.936236 0.963706 18 C - 20 H 0.936232 0.963871 19 H - 18 C 0.936236 0.963706 20 H - 18 C 0.936232 0.963871 21 C - 24 C 0.969470 1.033663 21 C - 18 C 0.956420 1.019462 21 C - 22 H 0.938518 0.967236 21 C - 23 H 0.938498 0.967372 22 H - 21 C 0.938518 0.967236 23 H - 21 C 0.938498 0.967372 24 C - 21 C 0.969470 1.033663 24 C - 26 H 0.956106 0.984936 24 C - 25 H 0.952869 0.979792 24 C - 27 H 0.952847 0.979861 25 H - 24 C 0.952869 0.979792 26 H - 24 C 0.956106 0.984936 27 H - 24 C 0.952847 0.979861 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.708668 2 F1 0.305529 3 C1 3.663703 4 H1 0.983437 5 H2 0.985261 6 C2 3.869777 7 H3 0.993324 8 H4 0.998946 9 C 3.875267 10 C 3.874935 11 H 0.999253 12 H 0.999002 13 C 3.873935 14 H 0.999185 15 H 0.999555 16 H 0.999054 17 H 0.996580 18 C 3.874915 19 H 0.999328 20 H 0.999228 21 C 3.876632 22 H 0.998959 23 H 0.998869 24 C 3.876012 25 H 0.998795 26 H 0.998578 27 H 0.998758 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.98122 11.56663 17.54785 -0.54785 2 F1 3.99796 5.83883 9.83679 -0.83679 3 C1 3.38952 2.51724 5.90676 0.09324 4 H1 0.87130 0.87130 0.12870 5 H2 0.87860 0.87860 0.12140 6 C2 3.31265 2.73483 6.04748 -0.04748 7 H3 0.91829 0.91829 0.08171 8 H4 0.96754 0.96754 0.03246 9 C 3.31720 2.74526 6.06246 -0.06246 10 C 3.31692 2.74312 6.06005 -0.06005 11 H 0.97267 0.97267 0.02733 12 H 0.96842 0.96842 0.03158 13 C 3.31744 2.75488 6.07232 -0.07232 14 H 0.97145 0.97145 0.02855 15 H 0.97891 0.97891 0.02109 16 H 0.96924 0.96924 0.03076 17 H 0.94152 0.94152 0.05848 18 C 3.31951 2.74678 6.06629 -0.06629 19 H 0.97408 0.97408 0.02592 20 H 0.97222 0.97222 0.02778 21 C 3.31703 2.74829 6.06531 -0.06531 22 H 0.96773 0.96773 0.03227 23 H 0.96636 0.96636 0.03364 24 C 3.32999 2.79403 6.12403 -0.12403 25 H 0.96528 0.96528 0.03472 26 H 0.96230 0.96230 0.03770 27 H 0.96475 0.96475 0.03525 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.98122 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.95689 1.61402 1.99573 2 F1 1s 2.00000 2 F1 2s 1.99797 2 F1 2p 1.98802 1.86314 1.98767 3 C1 1s 1.99998 3 C1 2s 1.38954 3 C1 2p 0.93086 0.60080 0.98557 4 H1 1s 0.87130 5 H2 1s 0.87860 6 C2 1s 1.99999 6 C2 2s 1.31266 6 C2 2p 0.87499 0.95909 0.90075 7 H3 1s 0.91829 8 H4 1s 0.96754 9 C 1s 1.99999 9 C 2s 1.31721 9 C 2p 0.90090 0.93689 0.90747 10 C 1s 1.99999 10 C 2s 1.31693 10 C 2p 0.91113 0.93200 0.89999 11 H 1s 0.97267 12 H 1s 0.96842 13 C 1s 1.99999 13 C 2s 1.31745 13 C 2p 0.89112 0.94851 0.91524 14 H 1s 0.97145 15 H 1s 0.97891 16 H 1s 0.96924 17 H 1s 0.94152 18 C 1s 1.99999 18 C 2s 1.31952 18 C 2p 0.90944 0.93444 0.90289 19 H 1s 0.97408 20 H 1s 0.97222 21 C 1s 1.99999 21 C 2s 1.31704 21 C 2p 0.89881 0.93800 0.91148 22 H 1s 0.96773 23 H 1s 0.96636 24 C 1s 1.99999 24 C 2s 1.33000 24 C 2p 0.92144 0.94245 0.93014 25 H 1s 0.96528 26 H 1s 0.96230 27 H 1s 0.96475 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -101.492797 CL1 1 2.000 2 1 -24.400143 F1 2 2.000 3 1 -10.157251 C 24 2.000 4 1 -10.156369 C 21 2.000 5 1 -10.145448 C 18 2.000 6 1 -10.140338 C1 3 2.000 7 1 -10.132951 C 9 2.000 8 1 -10.118824 C 10 2.000 9 1 -10.096122 C 13 2.000 10 1 -10.087797 C2 6 2.000 11 1 -9.363351 CL1 1 2.000 12 1 -7.071538 CL1 1 2.000 13 1 -7.066759 CL1 1 2.000 14 1 -7.066700 CL1 1 2.000 15 1 -0.807140 F1 2 2.000 16 1 -0.579073 CL1 1 2.000 17 1 -0.436276 C 24 0.999 C 21 0.972 (other: 0.029) 18 1 -0.429626 C 21 1.000 C 18 0.966 (other: 0.034) 19 1 -0.419879 C 18 1.016 C 9 0.950 (other: 0.034) 20 1 -0.415479 C 24 1.037 H 26 0.949 21 1 -0.413965 C 24 1.034 H 27 0.951 22 1 -0.413956 C 24 1.034 H 25 0.951 23 1 -0.406993 C 21 1.029 H 23 0.949 (other: 0.022) 24 1 -0.406720 C 21 1.027 H 22 0.950 (other: 0.023) 25 1 -0.406596 C 9 1.020 C 10 0.947 (other: 0.034) 26 1 -0.396435 C 18 1.022 H 20 0.954 (other: 0.024) 27 1 -0.396185 C 18 1.020 H 19 0.957 (other: 0.024) 28 1 -0.390052 C 10 1.033 C 13 0.932 (other: 0.035) 29 1 -0.384591 C 9 1.027 H 12 0.950 (other: 0.023) 30 1 -0.383886 C 9 1.021 H 11 0.955 (other: 0.024) 31 1 -0.382753 C1 3 1.171 H1 4 0.821 32 1 -0.376493 C1 3 1.001 C2 6 0.941 H1 4 0.024 (other: 0.035) 33 1 -0.369188 C 10 1.023 H 14 0.953 (other: 0.024) 34 1 -0.369019 C 13 1.007 C2 6 0.954 (other: 0.039) 35 1 -0.367968 C 10 1.013 H 15 0.963 (other: 0.025) 36 1 -0.367802 C1 3 1.133 H2 5 0.849 37 1 -0.351581 C 13 1.063 H 17 0.916 (other: 0.021) 38 1 -0.349578 C2 6 1.089 H3 7 0.879 C1 3 0.022 39 1 -0.347763 C 13 1.025 H 16 0.951 (other: 0.024) 40 1 -0.342362 C2 6 1.023 H4 8 0.944 (other: 0.033) 41 1 -0.203585 CL1 1 1.543 C1 3 0.425 (other: 0.032) 42 1 -0.134310 CL1 1 1.993 43 1 -0.132715 CL1 1 1.998 44 1 -0.114987 F1 2 1.852 C1 3 0.127 (other: 0.021) 45 1 -0.098827 F1 2 1.987 46 1 -0.093242 F1 2 1.993 Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 14.96 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 16 130.20 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 9001 1800 700 1800(1) 2100 BASIS CHANGE-E GRID GEOM GRID RKS PROGRAMS * TOTAL IBBA KS INT IBBA CCSD(T) HF KS INT IBBA KS CPU TIMES * 13125.54 0.88 233.39 148.54 3.44 1748.40 11.91 46.59 17.91 0.87 249.16 REAL TIME * 14161.14 SEC DISK USED * 25.20 GB SF USED * 774.14 MB GA USED * 3.44 MB (max) 3.44 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=RKS/LOCAL(IBO) (state 1.1) Mulliken population on active atoms 1- 10 2.000004 1.999921 0.000000 0.000000 0.000000 2.001094 0.000021 0.000391 0.003427 2.010018 11- 20 2.000190 2.000038 2.000037 2.000003 2.003538 2.001016 0.000019 0.000032 0.000434 0.000000 21- 30 0.000001 0.000001 0.000004 0.000006 0.001056 0.000007 0.000009 0.009186 0.000218 0.000072 31- 40 1.988787 2.006542 0.003704 0.910054 0.001588 1.997470 0.042043 2.028128 0.031821 2.058115 41- 46 1.994564 1.991880 1.997416 2.001828 1.994639 1.990903 Total population of LMOs on active atoms = 43.0702 Atoms in active region: C1 H1 H2 F1 CL1 C2 H3 H4 MOs in active region: 34.1 31.1 46.1 42.1 41.1 45.1 43.1 36.1 2.1 14.1 1.1 13.1 12.1 11.1 16.1 6.1 44.1 15.1 32.1 10.1 38.1 40.1 Total number of electrons: 92.0000 Number of frozen electrons: 48.0000 Number of active electrons: 44.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: XC-M06 Factor: 1.0000 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 : 0.000250000 Number of functions on active atoms =154 Number of functions on enviorment atoms =264 Mulliken net orbital population of ALL AOs = 26.76230582 Mulliken net orbital population of active AOs = 25.44346720 Mulliken net opbital population on environment AOs = 1.31883861 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 157 158 159 160 163 165 161-180 166 167 168 187 188 189 190 191 193 194 196 197 198 199 219 225 229 230 231 232 181-200 233 234 235 236 237 238 239 240 241 242 248 250 251 252 261 262 267 268 272 273 201-216 274 278 279 280 287 288 295 296 297 317 323 331 338 340 366 374 Keeping basis centres : 1 [CL] 2 [F] 3 [C] 4 [H] 5 [H] 6 [C] 7 [H] 8 [H] 9 [C] 10 [C] 11 [H] 12 [H] 13 [C] 14 [H] 15 [H] 16 [H] 17 [H] 18 [C] 19 [H] 20 [H] 21 [C] 23 [H] 24 [C] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 157 158 159 160 161 162 161-180 163 164 165 166 167 168 187 188 189 190 191 192 193 194 195 196 197 198 199 219 181-200 225 229 230 231 232 233 234 235 236 237 238 239 240 241 242 248 249 250 251 252 201-220 261 262 267 268 272 273 274 278 279 280 287 288 295 296 297 317 323 331 338 339 221-223 340 366 374 Number of functions is being trimmed from 418 to 223 Trimmed basis set is: Basis set: RE-BASIS Basis size: 223 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 0.576963 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 34.697232 0.011327 9 p 7.958262 0.076170 9 p 2.378083 0.301923 9 p 0.814332 0.727850 9 p 0.288875 1.000000 9 p 0.100568 1.000000 10 s 6.206714 0.655953 10 s 2.576490 0.375856 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 11 s 0.103072 1.000000 12 s 0.103072 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 0.318000 0.577350 14 s 0.327230 1.000000 14 s 0.103072 1.000000 15 s 0.327230 1.000000 15 s 0.103072 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 0.100568 1.000000 19 s 0.103072 1.000000 20 s 0.103072 1.000000 21 s 0.095164 1.000000 21 p 0.100568 1.000000 22 s 0.103072 1.000000 23 s 0.095164 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 418 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 13575.349682 0.000606 9 s 2035.233368 0.004698 9 s 463.225624 0.024332 9 s 131.200196 0.097400 9 s 42.853016 0.301956 9 s 15.584186 0.662336 9 s 6.206714 0.655953 9 s 2.576490 0.375856 9 s 0.576963 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 34.697232 0.011327 9 p 7.958262 0.076170 9 p 2.378083 0.301923 9 p 0.814332 0.727850 9 p 0.288875 1.000000 9 p 0.100568 1.000000 9 d 1.097000 0.577350 9 d 0.318000 0.577350 9 f 0.761000 0.258199 10 s 13575.349682 0.000606 10 s 2035.233368 0.004698 10 s 463.225624 0.024332 10 s 131.200196 0.097400 10 s 42.853016 0.301956 10 s 15.584186 0.662336 10 s 6.206714 0.655953 10 s 2.576490 0.375856 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 10 d 1.097000 0.577350 10 d 0.318000 0.577350 10 f 0.761000 0.258199 11 s 34.061341 0.025439 11 s 5.123575 0.190086 11 s 1.164663 0.852441 11 s 0.327230 1.000000 11 s 0.103072 1.000000 11 p 0.800000 1.000000 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 34.061341 0.025439 14 s 5.123575 0.190086 14 s 1.164663 0.852441 14 s 0.327230 1.000000 14 s 0.103072 1.000000 14 p 0.800000 1.000000 15 s 34.061341 0.025439 15 s 5.123575 0.190086 15 s 1.164663 0.852441 15 s 0.327230 1.000000 15 s 0.103072 1.000000 15 p 0.800000 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 16 p 0.800000 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 17 p 0.800000 1.000000 18 s 13575.349682 0.000606 18 s 2035.233368 0.004698 18 s 463.225624 0.024332 18 s 131.200196 0.097400 18 s 42.853016 0.301956 18 s 15.584186 0.662336 18 s 6.206714 0.655953 18 s 2.576490 0.375856 18 s 0.576963 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 34.697232 0.011327 18 p 7.958262 0.076170 18 p 2.378083 0.301923 18 p 0.814332 0.727850 18 p 0.288875 1.000000 18 p 0.100568 1.000000 18 d 1.097000 0.577350 18 d 0.318000 0.577350 18 f 0.761000 0.258199 19 s 34.061341 0.025439 19 s 5.123575 0.190086 19 s 1.164663 0.852441 19 s 0.327230 1.000000 19 s 0.103072 1.000000 19 p 0.800000 1.000000 20 s 34.061341 0.025439 20 s 5.123575 0.190086 20 s 1.164663 0.852441 20 s 0.327230 1.000000 20 s 0.103072 1.000000 20 p 0.800000 1.000000 21 s 13575.349682 0.000606 21 s 2035.233368 0.004698 21 s 463.225624 0.024332 21 s 131.200196 0.097400 21 s 42.853016 0.301956 21 s 15.584186 0.662336 21 s 6.206714 0.655953 21 s 2.576490 0.375856 21 s 0.576963 1.000000 21 s 0.229728 1.000000 21 s 0.095164 1.000000 21 p 34.697232 0.011327 21 p 7.958262 0.076170 21 p 2.378083 0.301923 21 p 0.814332 0.727850 21 p 0.288875 1.000000 21 p 0.100568 1.000000 21 d 1.097000 0.577350 21 d 0.318000 0.577350 21 f 0.761000 0.258199 22 s 34.061341 0.025439 22 s 5.123575 0.190086 22 s 1.164663 0.852441 22 s 0.327230 1.000000 22 s 0.103072 1.000000 22 p 0.800000 1.000000 23 s 34.061341 0.025439 23 s 5.123575 0.190086 23 s 1.164663 0.852441 23 s 0.327230 1.000000 23 s 0.103072 1.000000 23 p 0.800000 1.000000 24 s 13575.349682 0.000606 24 s 2035.233368 0.004698 24 s 463.225624 0.024332 24 s 131.200196 0.097400 24 s 42.853016 0.301956 24 s 15.584186 0.662336 24 s 6.206714 0.655953 24 s 2.576490 0.375856 24 s 0.576963 1.000000 24 s 0.229728 1.000000 24 s 0.095164 1.000000 24 p 34.697232 0.011327 24 p 7.958262 0.076170 24 p 2.378083 0.301923 24 p 0.814332 0.727850 24 p 0.288875 1.000000 24 p 0.100568 1.000000 24 d 1.097000 0.577350 24 d 0.318000 0.577350 24 f 0.761000 0.258199 25 s 34.061341 0.025439 25 s 5.123575 0.190086 25 s 1.164663 0.852441 25 s 0.327230 1.000000 25 s 0.103072 1.000000 25 p 0.800000 1.000000 26 s 34.061341 0.025439 26 s 5.123575 0.190086 26 s 1.164663 0.852441 26 s 0.327230 1.000000 26 s 0.103072 1.000000 26 p 0.800000 1.000000 27 s 34.061341 0.025439 27 s 5.123575 0.190086 27 s 1.164663 0.852441 27 s 0.327230 1.000000 27 s 0.103072 1.000000 27 p 0.800000 1.000000 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 H 0.00 3.389756707 -1.763619031 -1.866091320 12 H 0.00 3.609091549 1.530324782 -2.090766528 13 C 0.00 -1.209942505 0.325393831 -0.387365510 14 H 0.00 1.527616805 1.966879863 2.133837166 15 H 0.00 1.304041417 -1.331697559 2.364400761 16 H 0.00 -1.447900598 -1.413148534 -1.487526265 17 H 0.00 -1.224073877 1.912739209 -1.710908900 18 C 0.00 6.134791773 -0.113719939 0.647614812 19 H 0.00 6.129929508 -1.685526099 1.998901272 20 H 0.00 6.344381297 1.609228407 1.780344997 21 C 0.00 8.419854272 -0.378177661 -1.101508130 22 H 0.00 8.428176626 1.193120163 -2.448943328 23 C 0.00 10.942666994 -0.452099968 0.302354290 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.069934232 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095362024) 21-23 2.888057865 ( 1.528294406) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.13035829 18-21-23 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 22-21-23 109.41100263 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 362 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 223 ( 223A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.891E-04 0.225E-03 0.509E-03 0.604E-03 0.724E-03 0.114E-02 0.137E-02 0.153E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 872.940 MB (compressed) written to integral file ( 32.6%) Node minimum: 209.453 MB, node maximum: 227.279 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 77987560. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 5 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 334427983. AND WROTE 55623779. INTEGRALS IN 160 RECORDS. CPU TIME: 9.22 SEC, REAL TIME: 16.52 SEC SORT2 READ 222237899. AND WROTE 311912776. INTEGRALS IN 3356 RECORDS. CPU TIME: 3.75 SEC, REAL TIME: 9.69 SEC Node minimum: 77968828. Node maximum: 77987560. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Use fine grid record 1800.2 for energy threshold 1.0D-06 Warning: extending grid record 1800.2 from 1803 to 1939 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 97580 points in CPU time 1.3 Computed new grid on record 1800.1 in CPU time 0.2 Created sensible starting orbitals ekern(old,new): -86.901563167720951 139.01966210987209 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 CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 H 0.00 3.389756707 -1.763619031 -1.866091320 12 H 0.00 3.609091549 1.530324782 -2.090766528 13 C 0.00 -1.209942505 0.325393831 -0.387365510 14 H 0.00 1.527616805 1.966879863 2.133837166 15 H 0.00 1.304041417 -1.331697559 2.364400761 16 H 0.00 -1.447900598 -1.413148534 -1.487526265 17 H 0.00 -1.224073877 1.912739209 -1.710908900 18 C 0.00 6.134791773 -0.113719939 0.647614812 19 H 0.00 6.129929508 -1.685526099 1.998901272 20 H 0.00 6.344381297 1.609228407 1.780344997 21 C 0.00 8.419854272 -0.378177661 -1.101508130 22 H 0.00 8.428176626 1.193120163 -2.448943328 23 C 0.00 10.942666994 -0.452099968 0.302354290 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.069934232 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095362024) 21-23 2.888057865 ( 1.528294406) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.13035829 18-21-23 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 22-21-23 109.41100263 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 362 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 223 ( 223A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.891E-04 0.225E-03 0.509E-03 0.604E-03 0.724E-03 0.114E-02 0.137E-02 0.153E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 873.202 MB (compressed) written to integral file ( 32.6%) Node minimum: 212.599 MB, node maximum: 224.657 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 77987560. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 5 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 334427983. AND WROTE 55623779. INTEGRALS IN 160 RECORDS. CPU TIME: 9.17 SEC, REAL TIME: 11.90 SEC SORT2 READ 222237899. AND WROTE 311912776. INTEGRALS IN 3428 RECORDS. CPU TIME: 2.37 SEC, REAL TIME: 12.36 SEC Node minimum: 77968828. Node maximum: 77987560. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.33 500 610 700 702 900 950 970 1009 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 21 137.25 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 700 2100 701 4100(1) 702 1009 5100 9000 9001 BASIS GEOM RKS GEOM EMBED MO GEOM BASIS EMBED MO POTENTIA CHANGE-E 5000 PROJECT PROGRAMS * TOTAL INT IBBA KS INT IBBA CCSD(T) HF KS INT IBBA CPU TIMES * 13219.85 20.30 0.88 233.39 148.54 3.44 1748.40 11.91 46.59 17.91 0.87 REAL TIME * 14287.03 SEC DISK USED * 25.20 GB SF USED * 774.14 MB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 97580 points in CPU time 1.3 Computed new grid on record 1800.1 in CPU time 1.5 181820 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 22+ 22- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 22 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 -767.16529464 627.821457 -214.87120 11.74010 7.13690 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 97580 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.895D-01 -852.43145839 1037.398474 24.08172 -4.18793 6.44653 1 diag 3 0.129D+02 0.727D-01 -867.64654673 893.597395 -0.86246 1.05311 -5.67486 2 diag 4 0.512D-01 0.363D-01 -867.72663360 889.474777 25.40989 -3.99670 8.72683 3 diag 5 0.125D+00 0.276D-01 -874.36035597 864.078020 3.72420 -2.26833 -1.90206 4 diag 6 0.124D+00 0.109D-01 -874.93011059 876.281333 7.36155 -0.66573 0.12134 5 diag 7 0.221D-01 0.448D-02 -874.96736095 872.239951 7.23590 -2.52206 0.16765 6 diag 8 0.696D-02 0.389D-02 -875.01716913 872.669431 7.56614 -1.86144 0.21302 7 orth 9 0.400D-02 0.783D-03 -875.01907679 873.181442 7.76679 -1.81235 0.41127 8 diag 10 0.133D-02 0.389D-03 -875.01968195 873.226025 7.74919 -1.86386 0.38789 9 diag 11 0.276D-03 0.127D-03 -875.01975150 873.289941 7.77152 -1.84684 0.38405 9 diag 12 0.129D-03 0.363D-04 -875.01975740 873.260179 7.77377 -1.85799 0.39190 9 diag 13 0.483D-04 0.511D-05 -875.01975754 873.260296 7.77379 -1.85636 0.39140 9 diag 14 0.899D-05 0.116D-05 -875.01975754 873.262373 7.77376 -1.85682 0.39138 0 orth Final occupancy: 22 !RKS STATE 1.1 Energy -875.019757536975 Nuclear energy -86.90156317 One-electron energy -1186.66566611 Two-electron energy 436.63118654 Projector correction 0.6417E-07 SCF exchange energy -49.89739895 Factor= 0.2700 Density functional -38.08371487 XC-M06=-38.08371487 Virial quotient -1.36977765 !RKS STATE 1.1 Dipole moment 7.77375634 -1.85682229 0.39138418 Dipole moment /Debye 19.75762364 -4.71926239 0.99473421 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.491973 -24.401763 -10.140297 -10.087432 -9.362679 -7.070669 -7.065907 -7.065841 -0.828462 -0.647697 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.592812 -0.470297 -0.329319 -0.280140 -0.267052 -0.238027 -0.170975 -0.126446 -0.125482 -0.087436 21.1 22.1 23.1 24.1 -0.086053 -0.081144 0.157105 0.169964 HOMO 22.1 -0.081144 = -2.2080eV LUMO 23.1 0.157105 = 4.2750eV LUMO-HOMO 0.238249 = 6.4831eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 9.33 500 610 700 702 900 950 970 1009 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 23 138.38 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 700 2100 701 4100(1) 702 1009 5100 9000 9001 BASIS GEOM RKS GEOM EMBED MO GEOM BASIS EMBED MO POTENTIA CHANGE-E 5000 1800 2101 PROJECT GRID RKS PROGRAMS * TOTAL KS INT IBBA KS INT IBBA CCSD(T) HF KS INT CPU TIMES * 13271.37 51.52 20.30 0.88 233.39 148.54 3.44 1748.40 11.91 46.59 17.91 REAL TIME * 14344.59 SEC DISK USED * 25.20 GB SF USED * 774.14 MB GA USED * 3.44 MB (max) 3.12 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(10) = -875.01975754 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 22+ 22- 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 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -873.36114390 800.412171 7.77376 -1.85682 0.39138 0 start 2 0.000D+00 0.529D-02 -873.40202673 799.243018 7.88015 -1.99182 0.39450 1 diag 3 0.463D-02 0.696D-03 -873.40433752 799.807190 7.90378 -2.00519 0.41231 2 diag 4 0.871D-03 0.260D-03 -873.40473140 799.703295 7.91673 -1.98665 0.41560 3 diag 5 0.210D-03 0.111D-03 -873.40481365 799.649859 7.92055 -1.98526 0.41839 4 diag 6 0.107D-03 0.314D-04 -873.40482319 799.693235 7.92219 -1.98520 0.42028 5 diag 7 0.409D-04 0.117D-04 -873.40482465 799.685218 7.92328 -1.98292 0.42092 6 diag 8 0.241D-04 0.362D-05 -873.40482476 799.683903 7.92342 -1.98295 0.42109 7 orth 9 0.799D-05 0.104D-05 -873.40482477 799.684753 7.92351 -1.98272 0.42114 8 diag 10 0.233D-05 0.235D-06 -873.40482478 799.684706 7.92352 -1.98270 0.42115 0 orth Final occupancy: 22 !RHF STATE 1.1 Energy -873.404824777485 Nuclear energy -86.90156317 One-electron energy -1186.34561460 Two-electron energy 399.84235294 Projector correction 0.5440E-07 Virial quotient -1.36782525 !RHF STATE 1.1 Dipole moment 7.92352475 -1.98269802 0.42114956 Dipole moment /Debye 20.13827202 -5.03918564 1.07038530 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -104.605109 -25.896326 -11.152236 -11.077518 -10.333293 -7.799849 -7.799277 -7.799257 -1.160950 -0.908687 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.832408 -0.690504 -0.498329 -0.430715 -0.418052 -0.385088 -0.296139 -0.264007 -0.258934 -0.247981 21.1 22.1 23.1 24.1 -0.246659 -0.229136 0.244024 0.273826 HOMO 22.1 -0.229136 = -6.2351eV LUMO 23.1 0.244024 = 6.6402eV LUMO-HOMO 0.473160 = 12.8753eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 9.33 500 610 700 702 900 950 970 1009 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 24 140.49 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 700 2100 701 4100(1) 702 1009 5100 9000 9001 BASIS GEOM RKS GEOM EMBED MO GEOM BASIS EMBED MO POTENTIA CHANGE-E 5000 1800 2101 2102 PROJECT GRID RKS RHF PROGRAMS * TOTAL HF KS INT IBBA KS INT IBBA CCSD(T) HF KS CPU TIMES * 13286.09 14.71 51.52 20.30 0.88 233.39 148.54 3.44 1748.40 11.91 46.59 REAL TIME * 14360.99 SEC DISK USED * 25.20 GB SF USED * 774.14 MB GA USED * 3.44 MB (max) 3.12 MB (current) ********************************************************************************************************************************** 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: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Number of external orbitals: 201 ( 201 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 14 Number of N-2 electron functions: 105 Number of singly external CSFs: 2814 Number of doubly external CSFs: 3960705 Total number of CSFs: 3963520 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.41 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 144.35 Mwords without degradation in triples Integral transformation finished. Total CPU: 64.29 sec, npass= 1 Memory used: 93.24 MW Reference energy: -873.40482484 MP2 singlet pair energy: -0.50578488 MP2 triplet pair energy: -0.29031149 MP2 correlation energy: -0.79609637 MP2 total energy: -874.20092121 SCS-MP2 correlation energy: -0.78758012 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -874.19240495 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.25191467 -0.83616384 -874.24098868 -0.04006747 -0.01706194 0.65D-02 0.41D-02 1 1 127.42 63.75 2 1.26935681 -0.83742477 -874.24224960 -0.00126092 -0.01916628 0.14D-03 0.88D-03 2 2 191.52 64.64 3 1.27716466 -0.83791238 -874.24273721 -0.00048761 -0.00352835 0.27D-03 0.59D-04 3 3 256.22 65.10 4 1.28046799 -0.83782960 -874.24265443 0.00008278 -0.00115458 0.59D-04 0.10D-04 4 4 320.11 65.29 5 1.28290324 -0.83776118 -874.24258602 0.00006842 -0.00055044 0.99D-05 0.25D-05 5 5 384.07 65.30 6 1.28394823 -0.83774304 -874.24256788 0.00001814 -0.00011059 0.24D-05 0.37D-06 6 6 447.59 65.23 7 1.28435605 -0.83772033 -874.24254517 0.00002271 -0.00002608 0.24D-06 0.11D-06 6 1 511.69 65.30 8 1.28447200 -0.83771291 -874.24253774 0.00000743 -0.00002101 0.10D-06 0.17D-07 6 2 575.38 65.33 9 1.28447197 -0.83771491 -874.24253975 -0.00000201 0.00000636 0.24D-07 0.54D-08 6 3 639.36 65.35 10 1.28450301 -0.83771214 -874.24253697 0.00000278 -0.00000619 0.42D-08 0.15D-08 6 4 703.58 65.39 11 1.28449447 -0.83771314 -874.24253798 -0.00000101 0.00000177 0.11D-08 0.23D-09 6 6 767.56 65.43 12 1.28449465 -0.83771305 -874.24253788 0.00000010 0.00000026 0.15D-09 0.85D-10 6 2 832.12 65.49 13 1.28449469 -0.83771304 -874.24253788 0.00000001 0.00000028 0.20D-10 0.82D-11 6 5 896.19 65.50 Norm of t1 vector: 0.12284548 S-energy: 0.00000014 T1 diagnostic: 0.01641592 D1 diagnostic: 0.07376160 Total CPU time for triples: 1257.90 sec RESULTS ======= Reference energy -873.404824835805 CCSD singlet pair energy -0.569731122424 CCSD triplet pair energy -0.267982054791 CCSD correlation energy -0.837713041119 Triples (T) contribution -0.031290435023 Total correlation energy -0.869003476142 CCSD total energy -874.242537876924 CCSD[T] energy -874.275898476373 CCSD-T energy -874.273133056588 !CCSD(T) total energy -874.273828311947 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 65.06 2.90 67.96 68.29 CCSD iterations 831.20 12.20 843.40 851.70 Triples 1257.90 8.21 1266.11 1266.14 Program statistics: Available memory in ccsd: 499999116 Min. memory needed in ccsd: 10062661 Max. memory used in ccsd: 13611374 Max. memory used in cckext: 10932171 (13 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 529.90 500 610 700 702 900 950 970 1009 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 24 140.49 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 700 2100 701 4100(1) 702 1009 5100 9000 9001 BASIS GEOM RKS GEOM EMBED MO GEOM BASIS EMBED MO POTENTIA CHANGE-E 5000 1800 2101 2102 PROJECT GRID RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) HF CPU TIMES * 15440.53 2154.44 14.71 51.52 20.30 0.88 233.39 148.54 3.44 1748.40 11.91 REAL TIME * 16547.99 SEC DISK USED * 25.33 GB SF USED * 888.21 MB GA USED * 3.44 MB (max) 3.12 MB (current) ********************************************************************************************************************************** SETTING FINAL(10) = -874.27382831 AU SETTING CORRECT(10) = -0.00482912 AU SETTING FINAL_CORRECT(10) = -874.27865743 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2102.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2102.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 67 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: 22 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 418 iter; Final gradient 0.98E-06 Iterative localization: IB/PM, 14 iter; Final gradient 0.50E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.545503 0.760538 1 CL1 - 2 F1 0.021175 0.006706 2 F1 - 3 C1 0.101410 0.120533 2 F1 - 1 CL1 0.021175 0.006706 3 C1 - 6 C2 0.958372 1.073917 3 C1 - 5 H2 0.937265 0.984910 3 C1 - 4 H1 0.929048 0.979829 3 C1 - 1 CL1 0.545503 0.760538 3 C1 - 2 F1 0.101410 0.120533 4 H1 - 3 C1 0.929048 0.979829 5 H2 - 3 C1 0.937265 0.984910 6 C2 - 3 C1 0.958372 1.073917 6 C2 - 13 C 0.957491 2.760592 6 C2 - 8 H4 0.943711 0.986188 6 C2 - 7 H3 0.937538 0.981823 7 H3 - 6 C2 0.937538 0.981823 8 H4 - 6 C2 0.943711 0.986188 13 C - 6 C2 0.957491 2.760592 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.615785 2 F1 0.146597 3 C1 3.518211 4 H1 0.982692 5 H2 0.984547 6 C2 3.863810 7 H3 0.995271 8 H4 0.999751 9 C 0.002110 10 C 0.010727 11 H 0.000104 12 H 0.000063 13 C 1.022926 14 H 0.001136 15 H 0.001275 16 H 0.010722 17 H 0.016258 18 C 0.000336 19 H 0.000029 20 H 0.000013 21 C 0.000085 22 H 0.000008 23 C 0.000013 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.97876 11.64529 17.62405 -0.62405 2 F1 3.99802 5.92654 9.92456 -0.92456 3 C1 3.38823 2.38916 5.77738 0.22262 4 H1 0.86844 0.86844 0.13156 5 H2 0.87569 0.87569 0.12431 6 C2 3.30092 2.66956 5.97048 0.02952 7 H3 0.93123 0.93123 0.06877 8 H4 0.98422 0.98422 0.01578 9 C 0.00030 0.00076 0.00106 -0.00106 10 C 0.00082 0.00455 0.00537 -0.00537 11 H 0.00005 0.00005 -0.00005 12 H 0.00003 0.00003 -0.00003 13 C 0.33908 0.68337 1.02245 -1.02245 14 H 0.00057 0.00057 -0.00057 15 H 0.00064 0.00064 -0.00064 16 H 0.00538 0.00538 -0.00538 17 H 0.00816 0.00816 -0.00816 18 C 0.00007 0.00010 0.00017 -0.00017 19 H 0.00001 0.00001 -0.00001 20 H 0.00001 0.00001 -0.00001 21 C 0.00002 0.00003 0.00004 -0.00004 22 H 0.00000 0.00000 -0.00000 23 C 0.00000 0.00001 0.00001 -0.00001 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.97877 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.96456 1.68394 1.99679 2 F1 1s 2.00000 2 F1 2s 1.99802 2 F1 2p 1.99430 1.93899 1.99325 3 C1 1s 1.99998 3 C1 2s 1.38825 3 C1 2p 0.93611 0.46009 0.99295 4 H1 1s 0.86844 5 H2 1s 0.87569 6 C2 1s 1.99998 6 C2 2s 1.30094 6 C2 2p 0.85489 0.93810 0.87657 7 H3 1s 0.93123 8 H4 1s 0.98422 9 C 1s 0.00006 9 C 2s 0.00024 9 C 2p 0.00026 0.00002 0.00049 10 C 1s 0.00000 10 C 2s 0.00082 10 C 2p 0.00040 0.00047 0.00368 11 H 1s 0.00005 12 H 1s 0.00003 13 C 1s 0.00000 13 C 2s 0.33908 13 C 2p 0.38688 0.01188 0.28461 14 H 1s 0.00057 15 H 1s 0.00064 16 H 1s 0.00538 17 H 1s 0.00816 18 C 1s 0.00006 18 C 2s 0.00002 18 C 2p 0.00008 0.00001 0.00001 19 H 1s 0.00001 20 H 1s 0.00001 21 C 1s 0.00000 21 C 2s 0.00001 21 C 2p 0.00001 0.00001 0.00001 22 H 1s 0.00000 23 C 1s 0.00000 23 C 2s 0.00000 23 C 2p 0.00000 0.00000 0.00000 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -104.604999 CL1 1 2.000 2 1 -25.892102 F1 2 2.000 3 1 -11.150707 C1 3 2.000 4 1 -11.076007 C2 6 2.000 5 1 -10.332968 CL1 1 2.000 6 1 -7.799839 CL1 1 2.000 7 1 -7.799272 CL1 1 2.000 8 1 -7.799253 CL1 1 2.000 9 1 -1.116445 F1 2 2.000 10 1 -0.797818 CL1 1 2.000 11 1 -0.576340 C1 3 1.165 H1 4 0.828 12 1 -0.561257 C1 3 1.034 C2 6 0.914 (other: 0.052) 13 1 -0.560693 C1 3 1.134 H2 5 0.852 14 1 -0.543550 C 13 1.004 C2 6 0.966 (other: 0.030) 15 1 -0.520660 C2 6 1.073 H3 7 0.902 (other: 0.025) 16 1 -0.509685 C2 6 1.003 H4 8 0.969 (other: 0.028) 17 1 -0.328982 CL1 1 1.626 C1 3 0.350 (other: 0.024) 18 1 -0.299261 F1 2 1.934 C1 3 0.059 19 1 -0.279680 F1 2 1.994 20 1 -0.264724 F1 2 1.996 21 1 -0.261308 CL1 1 1.995 22 1 -0.254904 CL1 1 1.998 Localized orbitals saved to record 2102.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 529.90 500 610 700 702 900 950 970 1009 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 24 140.89 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 700 2100 701 4100(1) 702 1009 5100 9000 9001 BASIS GEOM RKS GEOM EMBED MO GEOM BASIS EMBED MO POTENTIA CHANGE-E 5000 1800 2101 2102 PROJECT GRID RKS RHF PROGRAMS * TOTAL IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) CPU TIMES * 15442.18 1.65 2154.44 14.71 51.52 20.30 0.88 233.39 148.54 3.44 1748.40 REAL TIME * 16550.25 SEC DISK USED * 25.33 GB SF USED * 888.21 MB GA USED * 3.44 MB (max) 3.12 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 11.00000000 SETTING BASIS = TZVP ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 6.00 3.600185270 -0.038110107 -0.737715064 10 C 6.00 1.315317413 0.238730991 1.009828067 11 H 1.00 3.389756707 -1.763619031 -1.866091320 12 H 1.00 3.609091549 1.530324782 -2.090766528 13 C 6.00 -1.209942505 0.325393831 -0.387365510 14 H 1.00 1.527616805 1.966879863 2.133837166 15 H 1.00 1.304041417 -1.331697559 2.364400761 16 H 1.00 -1.447900598 -1.413148534 -1.487526265 17 H 1.00 -1.224073877 1.912739209 -1.710908900 18 C 6.00 6.134791773 -0.113719939 0.647614812 19 H 1.00 6.129929508 -1.685526099 1.998901272 20 H 1.00 6.344381297 1.609228407 1.780344997 21 C 6.00 8.419854272 -0.378177661 -1.101508130 22 H 1.00 8.213685152 -2.098763849 -2.234330911 23 H 1.00 8.428176626 1.193120163 -2.448943328 24 C 6.00 10.942666994 -0.452099968 0.302354290 25 H 1.00 11.013471253 -2.040872089 1.621706268 26 H 1.00 12.534691334 -0.646103031 -0.999134107 27 H 1.00 11.235415806 1.274867825 1.398399222 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 24-25 2.066373572 24-26 2.065442019 24-27 2.066260902 ( 1.095362024) ( 1.528294406) ( 1.093477804) ( 1.092984847) ( 1.093418181) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 21-24-25 111.09865163 21-24-26 111.67960960 21-24-27 111.11349404 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 25-24-26 107.67980900 25-24-27 107.40220497 26-24-27 107.67081522 NUCLEAR CHARGE: 91 NUMBER OF PRIMITIVE AOS: 664 NUMBER OF SYMMETRY AOS: 613 NUMBER OF CONTRACTIONS: 418 ( 418A ) NUMBER OF CORE ORBITALS: 14 ( 14A ) NUMBER OF VALENCE ORBITALS: 57 ( 57A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 588.22817189 Eigenvalues of metric 1 0.576E-04 0.119E-03 0.280E-03 0.426E-03 0.440E-03 0.453E-03 0.509E-03 0.567E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5420.089 MB (compressed) written to integral file ( 23.0%) Node minimum: 1347.158 MB, node maximum: 1359.479 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 958563112. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 30 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2941859825. AND WROTE 358032429. INTEGRALS IN 1039 RECORDS. CPU TIME: 73.05 SEC, REAL TIME: 87.65 SEC SORT2 READ 1433313689. AND WROTE 3834383806. INTEGRALS IN 20740 RECORDS. CPU TIME: 27.84 SEC, REAL TIME: 61.96 SEC Node minimum: 958563112. Node maximum: 958628791. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 15.00 500 610 702 700 900 950 970 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 16 139.44 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 9001 1800 700 BASIS EMBED MO BASIS CHANGE-E GRID GEOM PROGRAMS * TOTAL INT IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CPU TIMES * 15595.46 153.27 1.65 2154.44 14.71 51.52 20.30 0.88 233.39 148.54 3.44 REAL TIME * 16757.06 SEC DISK USED * 25.61 GB SF USED * 888.21 MB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Warning: extending grid record 1800.2 from 1939 to 2211 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 107356 points in CPU time 1.9 Computed new grid on record 1800.1 in CPU time 2.2 337274 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 46+ 46- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.82E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 46 Molecular orbital dump at record 2100.2 Initial occupancy: 46 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -874.60320520 1997.993778 5.95386 -2.76896 0.63223 0 start 2 0.000D+00 0.488D-02 -865.65746074 1885.743823 -53.36079 25.39018 1.05052 1 diag 3 0.131D+01 0.156D-01 -874.66894964 1955.316189 6.43852 -3.81492 0.34900 2 diag 4 0.131D+01 0.477D-02 -874.99353281 1967.211621 6.12637 -2.47564 0.40313 3 diag 5 0.341D-02 0.118D-02 -875.02295996 1966.626481 5.62075 -1.45998 0.43696 4 diag 6 0.310D-02 0.296D-03 -875.02378629 1966.119229 5.46966 -1.31317 0.40884 5 diag 7 0.666D-03 0.212D-03 -875.02453894 1966.218558 5.44384 -1.37126 0.41161 6 diag 8 0.200D-03 0.502D-04 -875.02458211 1966.254570 5.45044 -1.33270 0.41720 7 diag 9 0.536D-04 0.178D-04 -875.02458638 1966.222167 5.44481 -1.33589 0.41638 8 diag 10 0.194D-04 0.490D-05 -875.02458671 1966.223570 5.44375 -1.33435 0.41575 9 orth 11 0.416D-05 0.158D-05 -875.02458666 1966.218645 5.44373 -1.33284 0.41589 0 orth Final occupancy: 46 !RKS STATE 1.1 Energy -875.024586658476 Nuclear energy 588.22817189 One-electron energy -2380.91095776 Two-electron energy 983.10932259 SCF exchange energy -85.31723647 Factor= 0.2700 Density functional -65.45112337 XC-M06=-65.45112337 Virial quotient -1.00322256 !RKS STATE 1.1 Dipole moment 5.44372584 -1.33283809 0.41588625 Dipole moment /Debye 13.83566472 -3.38751464 1.05700818 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.492857 -24.403150 -10.158870 -10.157930 -10.147023 -10.141851 -10.134517 -10.120385 -10.097726 -10.089329 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -9.363546 -7.071549 -7.066772 -7.066703 -0.829586 -0.733727 -0.693631 -0.660246 -0.626864 -0.592907 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.543834 -0.508251 -0.482687 -0.447415 -0.407762 -0.368921 -0.366853 -0.339580 -0.331324 -0.320301 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.299211 -0.294639 -0.276447 -0.271036 -0.265127 -0.246891 -0.244423 -0.218743 -0.215366 -0.207749 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 -0.169853 -0.126834 -0.125890 -0.088087 -0.086927 -0.082095 0.104963 0.135451 HOMO 46.1 -0.082095 = -2.2339eV LUMO 47.1 0.104963 = 2.8562eV LUMO-HOMO 0.187058 = 5.0901eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 15.00 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 18 143.62 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 9001 1800 700 1800(1) 2100 BASIS EMBED MO BASIS CHANGE-E GRID GEOM GRID RKS PROGRAMS * TOTAL KS INT IBBA CCSD(T) HF KS INT IBBA KS INT CPU TIMES * 15831.29 235.83 153.27 1.65 2154.44 14.71 51.52 20.30 0.88 233.39 148.54 REAL TIME * 17003.26 SEC DISK USED * 25.61 GB SF USED * 888.21 MB GA USED * 3.44 MB (max) 3.44 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(11) = -875.02458666 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RKS/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RKS/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Number of core orbitals: 14 ( 14 ) Number of closed-shell orbitals: 32 ( 32 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 71 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: 46 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 24 iter; Final gradient 0.81E-06 Iterative localization: IB/PM, 16 iter; Final gradient 0.55E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.588945 0.635487 1 CL1 - 2 F1 0.058359 0.020172 2 F1 - 3 C1 0.201662 0.185484 2 F1 - 1 CL1 0.058359 0.020172 3 C1 - 6 C2 0.968034 1.063601 3 C1 - 5 H2 0.931285 0.977753 3 C1 - 4 H1 0.922334 0.971094 3 C1 - 1 CL1 0.588945 0.635487 3 C1 - 2 F1 0.201662 0.185484 4 H1 - 3 C1 0.922334 0.971094 5 H2 - 3 C1 0.931285 0.977753 6 C2 - 3 C1 0.968034 1.063601 6 C2 - 13 C 0.957186 1.022628 6 C2 - 8 H4 0.927205 0.959218 6 C2 - 7 H3 0.918453 0.956513 7 H3 - 6 C2 0.918453 0.956513 8 H4 - 6 C2 0.927205 0.959218 9 C - 10 C 0.957527 1.021693 9 C - 18 C 0.957309 1.021457 9 C - 12 H 0.936362 0.964327 9 C - 11 H 0.936351 0.963887 10 C - 13 C 0.957951 1.023406 10 C - 9 C 0.957527 1.021693 10 C - 15 H 0.936127 0.962840 10 C - 14 H 0.936072 0.963392 11 H - 9 C 0.936351 0.963887 12 H - 9 C 0.936362 0.964327 13 C - 10 C 0.957951 1.023406 13 C - 6 C2 0.957186 1.022628 13 C - 16 H 0.934137 0.960548 13 C - 17 H 0.932540 0.961969 14 H - 10 C 0.936072 0.963392 15 H - 10 C 0.936127 0.962840 16 H - 13 C 0.934137 0.960548 17 H - 13 C 0.932540 0.961969 18 C - 9 C 0.957309 1.021457 18 C - 21 C 0.956420 1.019462 18 C - 19 H 0.936236 0.963706 18 C - 20 H 0.936232 0.963871 19 H - 18 C 0.936236 0.963706 20 H - 18 C 0.936232 0.963871 21 C - 24 C 0.969470 1.033663 21 C - 18 C 0.956420 1.019462 21 C - 22 H 0.938518 0.967236 21 C - 23 H 0.938498 0.967372 22 H - 21 C 0.938518 0.967236 23 H - 21 C 0.938498 0.967372 24 C - 21 C 0.969470 1.033663 24 C - 26 H 0.956106 0.984936 24 C - 25 H 0.952869 0.979792 24 C - 27 H 0.952847 0.979861 25 H - 24 C 0.952869 0.979792 26 H - 24 C 0.956106 0.984936 27 H - 24 C 0.952847 0.979861 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.708668 2 F1 0.305529 3 C1 3.663703 4 H1 0.983437 5 H2 0.985261 6 C2 3.869777 7 H3 0.993324 8 H4 0.998946 9 C 3.875267 10 C 3.874935 11 H 0.999253 12 H 0.999002 13 C 3.873935 14 H 0.999185 15 H 0.999555 16 H 0.999054 17 H 0.996580 18 C 3.874915 19 H 0.999328 20 H 0.999228 21 C 3.876632 22 H 0.998959 23 H 0.998869 24 C 3.876012 25 H 0.998795 26 H 0.998578 27 H 0.998758 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.98122 11.56663 17.54785 -0.54785 2 F1 3.99796 5.83883 9.83679 -0.83679 3 C1 3.38952 2.51724 5.90676 0.09324 4 H1 0.87130 0.87130 0.12870 5 H2 0.87860 0.87860 0.12140 6 C2 3.31265 2.73483 6.04748 -0.04748 7 H3 0.91829 0.91829 0.08171 8 H4 0.96754 0.96754 0.03246 9 C 3.31720 2.74526 6.06246 -0.06246 10 C 3.31692 2.74312 6.06005 -0.06005 11 H 0.97267 0.97267 0.02733 12 H 0.96842 0.96842 0.03158 13 C 3.31744 2.75488 6.07232 -0.07232 14 H 0.97145 0.97145 0.02855 15 H 0.97891 0.97891 0.02109 16 H 0.96924 0.96924 0.03076 17 H 0.94152 0.94152 0.05848 18 C 3.31951 2.74678 6.06629 -0.06629 19 H 0.97408 0.97408 0.02592 20 H 0.97222 0.97222 0.02778 21 C 3.31703 2.74829 6.06531 -0.06531 22 H 0.96773 0.96773 0.03227 23 H 0.96636 0.96636 0.03364 24 C 3.32999 2.79403 6.12403 -0.12403 25 H 0.96528 0.96528 0.03472 26 H 0.96230 0.96230 0.03770 27 H 0.96475 0.96475 0.03525 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.98122 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.95689 1.61402 1.99573 2 F1 1s 2.00000 2 F1 2s 1.99797 2 F1 2p 1.98802 1.86314 1.98767 3 C1 1s 1.99998 3 C1 2s 1.38954 3 C1 2p 0.93086 0.60080 0.98557 4 H1 1s 0.87130 5 H2 1s 0.87860 6 C2 1s 1.99999 6 C2 2s 1.31266 6 C2 2p 0.87499 0.95909 0.90075 7 H3 1s 0.91829 8 H4 1s 0.96754 9 C 1s 1.99999 9 C 2s 1.31721 9 C 2p 0.90090 0.93689 0.90747 10 C 1s 1.99999 10 C 2s 1.31693 10 C 2p 0.91113 0.93200 0.89999 11 H 1s 0.97267 12 H 1s 0.96842 13 C 1s 1.99999 13 C 2s 1.31745 13 C 2p 0.89112 0.94851 0.91524 14 H 1s 0.97145 15 H 1s 0.97891 16 H 1s 0.96924 17 H 1s 0.94152 18 C 1s 1.99999 18 C 2s 1.31952 18 C 2p 0.90944 0.93444 0.90289 19 H 1s 0.97408 20 H 1s 0.97222 21 C 1s 1.99999 21 C 2s 1.31704 21 C 2p 0.89881 0.93800 0.91148 22 H 1s 0.96773 23 H 1s 0.96636 24 C 1s 1.99999 24 C 2s 1.33000 24 C 2p 0.92144 0.94245 0.93014 25 H 1s 0.96528 26 H 1s 0.96230 27 H 1s 0.96475 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -101.492797 CL1 1 2.000 2 1 -24.400143 F1 2 2.000 3 1 -10.157251 C 24 2.000 4 1 -10.156369 C 21 2.000 5 1 -10.145448 C 18 2.000 6 1 -10.140338 C1 3 2.000 7 1 -10.132951 C 9 2.000 8 1 -10.118824 C 10 2.000 9 1 -10.096122 C 13 2.000 10 1 -10.087797 C2 6 2.000 11 1 -9.363351 CL1 1 2.000 12 1 -7.071538 CL1 1 2.000 13 1 -7.066759 CL1 1 2.000 14 1 -7.066700 CL1 1 2.000 15 1 -0.807140 F1 2 2.000 16 1 -0.579073 CL1 1 2.000 17 1 -0.436276 C 24 0.999 C 21 0.972 (other: 0.029) 18 1 -0.429626 C 21 1.000 C 18 0.966 (other: 0.034) 19 1 -0.419879 C 18 1.016 C 9 0.950 (other: 0.034) 20 1 -0.415479 C 24 1.037 H 26 0.949 21 1 -0.413965 C 24 1.034 H 27 0.951 22 1 -0.413956 C 24 1.034 H 25 0.951 23 1 -0.406993 C 21 1.029 H 23 0.949 (other: 0.022) 24 1 -0.406720 C 21 1.027 H 22 0.950 (other: 0.023) 25 1 -0.406596 C 9 1.020 C 10 0.947 (other: 0.034) 26 1 -0.396435 C 18 1.022 H 20 0.954 (other: 0.024) 27 1 -0.396185 C 18 1.020 H 19 0.957 (other: 0.024) 28 1 -0.390052 C 10 1.033 C 13 0.932 (other: 0.035) 29 1 -0.384591 C 9 1.027 H 12 0.950 (other: 0.023) 30 1 -0.383886 C 9 1.021 H 11 0.955 (other: 0.024) 31 1 -0.382753 C1 3 1.171 H1 4 0.821 32 1 -0.376493 C1 3 1.001 C2 6 0.941 H1 4 0.024 (other: 0.035) 33 1 -0.369188 C 10 1.023 H 14 0.953 (other: 0.024) 34 1 -0.369019 C 13 1.007 C2 6 0.954 (other: 0.039) 35 1 -0.367968 C 10 1.013 H 15 0.963 (other: 0.025) 36 1 -0.367802 C1 3 1.133 H2 5 0.849 37 1 -0.351581 C 13 1.063 H 17 0.916 (other: 0.021) 38 1 -0.349578 C2 6 1.089 H3 7 0.879 C1 3 0.022 39 1 -0.347763 C 13 1.025 H 16 0.951 (other: 0.024) 40 1 -0.342362 C2 6 1.023 H4 8 0.944 (other: 0.033) 41 1 -0.203585 CL1 1 1.543 C1 3 0.425 (other: 0.032) 42 1 -0.134310 CL1 1 1.993 43 1 -0.132715 CL1 1 1.998 44 1 -0.114987 F1 2 1.852 C1 3 0.127 (other: 0.021) 45 1 -0.098827 F1 2 1.987 46 1 -0.093242 F1 2 1.993 Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 15.00 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 18 145.03 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 9001 1800 700 1800(1) 2100 BASIS EMBED MO BASIS CHANGE-E GRID GEOM GRID RKS PROGRAMS * TOTAL IBBA KS INT IBBA CCSD(T) HF KS INT IBBA KS CPU TIMES * 15832.16 0.87 235.83 153.27 1.65 2154.44 14.71 51.52 20.30 0.88 233.39 REAL TIME * 17004.71 SEC DISK USED * 25.61 GB SF USED * 888.21 MB GA USED * 3.44 MB (max) 3.44 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=RKS/LOCAL(IBO) (state 1.1) Mulliken population on active atoms 1- 10 2.000004 1.999921 0.000000 0.000000 0.000000 2.001094 0.000021 0.000391 0.003427 2.010018 11- 20 2.000190 2.000038 2.000037 2.000003 2.003538 2.001016 0.000019 0.000032 0.000434 0.000000 21- 30 0.000001 0.000001 0.000004 0.000006 0.001056 0.000007 0.000009 0.009186 0.000218 0.000072 31- 40 1.988787 2.006542 0.003704 0.910054 0.001588 1.997470 0.042043 2.028128 0.031821 2.058115 41- 46 1.994564 1.991880 1.997416 2.001828 1.994639 1.990903 Total population of LMOs on active atoms = 43.0702 Atoms in active region: C1 H1 H2 F1 CL1 C2 H3 H4 MOs in active region: 34.1 31.1 46.1 42.1 41.1 45.1 43.1 36.1 2.1 14.1 1.1 13.1 12.1 11.1 16.1 6.1 44.1 15.1 32.1 10.1 38.1 40.1 Total number of electrons: 92.0000 Number of frozen electrons: 48.0000 Number of active electrons: 44.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: XC-M06 Factor: 1.0000 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 : 0.000100000 Number of functions on active atoms =154 Number of functions on enviorment atoms =264 Mulliken net orbital population of ALL AOs = 26.76230582 Mulliken net orbital population of active AOs = 25.44346720 Mulliken net opbital population on environment AOs = 1.31883861 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 156 157 158 159 160 162 161-180 163 164 165 166 167 168 187 188 189 190 191 192 193 194 195 196 197 198 199 205 181-200 207 209 218 219 224 225 229 230 231 232 233 234 235 236 237 238 239 240 241 242 201-220 245 246 248 249 250 251 252 261 262 267 268 272 273 274 275 278 279 280 281 287 221-233 288 295 296 297 317 323 331 338 339 340 366 374 381 Keeping basis centres : 1 [CL] 2 [F] 3 [C] 4 [H] 5 [H] 6 [C] 7 [H] 8 [H] 9 [C] 10 [C] 11 [H] 12 [H] 13 [C] 14 [H] 15 [H] 16 [H] 17 [H] 18 [C] 19 [H] 20 [H] 21 [C] 23 [H] 24 [C] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 156 157 158 159 160 161 161-180 162 163 164 165 166 167 168 187 188 189 190 191 192 193 194 195 196 197 198 199 181-200 205 206 207 208 209 218 219 224 225 229 230 231 232 233 234 235 236 237 238 239 201-220 240 241 242 243 244 245 246 247 248 249 250 251 252 261 262 267 268 272 273 274 221-240 275 276 277 278 279 280 281 282 283 287 288 295 296 297 317 323 331 338 339 340 241-245 366 374 381 382 383 Number of functions is being trimmed from 418 to 245 Trimmed basis set is: Basis set: RE-BASIS Basis size: 245 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 6.206714 0.655953 9 s 2.576490 0.375856 9 s 0.576963 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 34.697232 0.011327 9 p 7.958262 0.076170 9 p 2.378083 0.301923 9 p 0.814332 0.727850 9 p 0.288875 1.000000 9 p 0.100568 1.000000 10 s 6.206714 0.655953 10 s 2.576490 0.375856 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 10 d 0.318000 0.577350 11 s 0.327230 1.000000 11 s 0.103072 1.000000 12 s 0.327230 1.000000 12 s 0.103072 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 14 s 0.327230 1.000000 14 s 0.103072 1.000000 15 s 0.327230 1.000000 15 s 0.103072 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 16 p 0.800000 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 17 p 0.800000 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 0.100568 1.000000 19 s 0.103072 1.000000 20 s 0.103072 1.000000 21 s 0.095164 1.000000 21 p 0.100568 1.000000 22 s 0.103072 1.000000 23 s 0.095164 1.000000 23 p 0.100568 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 418 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 13575.349682 0.000606 9 s 2035.233368 0.004698 9 s 463.225624 0.024332 9 s 131.200196 0.097400 9 s 42.853016 0.301956 9 s 15.584186 0.662336 9 s 6.206714 0.655953 9 s 2.576490 0.375856 9 s 0.576963 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 34.697232 0.011327 9 p 7.958262 0.076170 9 p 2.378083 0.301923 9 p 0.814332 0.727850 9 p 0.288875 1.000000 9 p 0.100568 1.000000 9 d 1.097000 0.577350 9 d 0.318000 0.577350 9 f 0.761000 0.258199 10 s 13575.349682 0.000606 10 s 2035.233368 0.004698 10 s 463.225624 0.024332 10 s 131.200196 0.097400 10 s 42.853016 0.301956 10 s 15.584186 0.662336 10 s 6.206714 0.655953 10 s 2.576490 0.375856 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 10 d 1.097000 0.577350 10 d 0.318000 0.577350 10 f 0.761000 0.258199 11 s 34.061341 0.025439 11 s 5.123575 0.190086 11 s 1.164663 0.852441 11 s 0.327230 1.000000 11 s 0.103072 1.000000 11 p 0.800000 1.000000 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 34.061341 0.025439 14 s 5.123575 0.190086 14 s 1.164663 0.852441 14 s 0.327230 1.000000 14 s 0.103072 1.000000 14 p 0.800000 1.000000 15 s 34.061341 0.025439 15 s 5.123575 0.190086 15 s 1.164663 0.852441 15 s 0.327230 1.000000 15 s 0.103072 1.000000 15 p 0.800000 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 16 p 0.800000 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 17 p 0.800000 1.000000 18 s 13575.349682 0.000606 18 s 2035.233368 0.004698 18 s 463.225624 0.024332 18 s 131.200196 0.097400 18 s 42.853016 0.301956 18 s 15.584186 0.662336 18 s 6.206714 0.655953 18 s 2.576490 0.375856 18 s 0.576963 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 34.697232 0.011327 18 p 7.958262 0.076170 18 p 2.378083 0.301923 18 p 0.814332 0.727850 18 p 0.288875 1.000000 18 p 0.100568 1.000000 18 d 1.097000 0.577350 18 d 0.318000 0.577350 18 f 0.761000 0.258199 19 s 34.061341 0.025439 19 s 5.123575 0.190086 19 s 1.164663 0.852441 19 s 0.327230 1.000000 19 s 0.103072 1.000000 19 p 0.800000 1.000000 20 s 34.061341 0.025439 20 s 5.123575 0.190086 20 s 1.164663 0.852441 20 s 0.327230 1.000000 20 s 0.103072 1.000000 20 p 0.800000 1.000000 21 s 13575.349682 0.000606 21 s 2035.233368 0.004698 21 s 463.225624 0.024332 21 s 131.200196 0.097400 21 s 42.853016 0.301956 21 s 15.584186 0.662336 21 s 6.206714 0.655953 21 s 2.576490 0.375856 21 s 0.576963 1.000000 21 s 0.229728 1.000000 21 s 0.095164 1.000000 21 p 34.697232 0.011327 21 p 7.958262 0.076170 21 p 2.378083 0.301923 21 p 0.814332 0.727850 21 p 0.288875 1.000000 21 p 0.100568 1.000000 21 d 1.097000 0.577350 21 d 0.318000 0.577350 21 f 0.761000 0.258199 22 s 34.061341 0.025439 22 s 5.123575 0.190086 22 s 1.164663 0.852441 22 s 0.327230 1.000000 22 s 0.103072 1.000000 22 p 0.800000 1.000000 23 s 34.061341 0.025439 23 s 5.123575 0.190086 23 s 1.164663 0.852441 23 s 0.327230 1.000000 23 s 0.103072 1.000000 23 p 0.800000 1.000000 24 s 13575.349682 0.000606 24 s 2035.233368 0.004698 24 s 463.225624 0.024332 24 s 131.200196 0.097400 24 s 42.853016 0.301956 24 s 15.584186 0.662336 24 s 6.206714 0.655953 24 s 2.576490 0.375856 24 s 0.576963 1.000000 24 s 0.229728 1.000000 24 s 0.095164 1.000000 24 p 34.697232 0.011327 24 p 7.958262 0.076170 24 p 2.378083 0.301923 24 p 0.814332 0.727850 24 p 0.288875 1.000000 24 p 0.100568 1.000000 24 d 1.097000 0.577350 24 d 0.318000 0.577350 24 f 0.761000 0.258199 25 s 34.061341 0.025439 25 s 5.123575 0.190086 25 s 1.164663 0.852441 25 s 0.327230 1.000000 25 s 0.103072 1.000000 25 p 0.800000 1.000000 26 s 34.061341 0.025439 26 s 5.123575 0.190086 26 s 1.164663 0.852441 26 s 0.327230 1.000000 26 s 0.103072 1.000000 26 p 0.800000 1.000000 27 s 34.061341 0.025439 27 s 5.123575 0.190086 27 s 1.164663 0.852441 27 s 0.327230 1.000000 27 s 0.103072 1.000000 27 p 0.800000 1.000000 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 H 0.00 3.389756707 -1.763619031 -1.866091320 12 H 0.00 3.609091549 1.530324782 -2.090766528 13 C 0.00 -1.209942505 0.325393831 -0.387365510 14 H 0.00 1.527616805 1.966879863 2.133837166 15 H 0.00 1.304041417 -1.331697559 2.364400761 16 H 0.00 -1.447900598 -1.413148534 -1.487526265 17 H 0.00 -1.224073877 1.912739209 -1.710908900 18 C 0.00 6.134791773 -0.113719939 0.647614812 19 H 0.00 6.129929508 -1.685526099 1.998901272 20 H 0.00 6.344381297 1.609228407 1.780344997 21 C 0.00 8.419854272 -0.378177661 -1.101508130 22 H 0.00 8.428176626 1.193120163 -2.448943328 23 C 0.00 10.942666994 -0.452099968 0.302354290 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.069934232 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095362024) 21-23 2.888057865 ( 1.528294406) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.13035829 18-21-23 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 22-21-23 109.41100263 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 387 NUMBER OF SYMMETRY AOS: 363 NUMBER OF CONTRACTIONS: 245 ( 245A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.769E-04 0.186E-03 0.450E-03 0.575E-03 0.673E-03 0.910E-03 0.122E-02 0.128E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1207.960 MB (compressed) written to integral file ( 31.6%) Node minimum: 293.601 MB, node maximum: 311.689 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 113507244. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 8 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 478500624. AND WROTE 77989829. INTEGRALS IN 226 RECORDS. CPU TIME: 15.62 SEC, REAL TIME: 17.78 SEC SORT2 READ 312006352. AND WROTE 454074180. INTEGRALS IN 4756 RECORDS. CPU TIME: 4.45 SEC, REAL TIME: 11.32 SEC Node minimum: 113507244. Node maximum: 113529846. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Use fine grid record 1800.2 for energy threshold 1.0D-06 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 97580 points in CPU time 1.3 Computed new grid on record 1800.1 in CPU time 0.2 Created sensible starting orbitals ekern(old,new): -86.901563167720951 139.01966210987209 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 CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 H 0.00 3.389756707 -1.763619031 -1.866091320 12 H 0.00 3.609091549 1.530324782 -2.090766528 13 C 0.00 -1.209942505 0.325393831 -0.387365510 14 H 0.00 1.527616805 1.966879863 2.133837166 15 H 0.00 1.304041417 -1.331697559 2.364400761 16 H 0.00 -1.447900598 -1.413148534 -1.487526265 17 H 0.00 -1.224073877 1.912739209 -1.710908900 18 C 0.00 6.134791773 -0.113719939 0.647614812 19 H 0.00 6.129929508 -1.685526099 1.998901272 20 H 0.00 6.344381297 1.609228407 1.780344997 21 C 0.00 8.419854272 -0.378177661 -1.101508130 22 H 0.00 8.428176626 1.193120163 -2.448943328 23 C 0.00 10.942666994 -0.452099968 0.302354290 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.069934232 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095362024) 21-23 2.888057865 ( 1.528294406) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.13035829 18-21-23 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 22-21-23 109.41100263 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 387 NUMBER OF SYMMETRY AOS: 363 NUMBER OF CONTRACTIONS: 245 ( 245A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.769E-04 0.186E-03 0.450E-03 0.575E-03 0.673E-03 0.910E-03 0.122E-02 0.128E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1207.960 MB (compressed) written to integral file ( 31.6%) Node minimum: 292.291 MB, node maximum: 314.835 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 113507244. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 8 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 478500624. AND WROTE 77989829. INTEGRALS IN 226 RECORDS. CPU TIME: 13.13 SEC, REAL TIME: 15.35 SEC SORT2 READ 312006352. AND WROTE 454074180. INTEGRALS IN 4804 RECORDS. CPU TIME: 3.61 SEC, REAL TIME: 10.84 SEC Node minimum: 113507244. Node maximum: 113529846. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.71 500 610 700 702 900 950 970 1010 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 22 152.45 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 700 2100 701 702 1010 5100 9000 BASIS EMBED MO BASIS GEOM RKS GEOM GEOM BASIS EMBED MO POTENTIA 9001 5000 CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA KS INT IBBA CCSD(T) HF KS INT IBBA CPU TIMES * 15947.88 28.65 0.87 235.83 153.27 1.65 2154.44 14.71 51.52 20.30 0.88 REAL TIME * 17145.67 SEC DISK USED * 25.61 GB SF USED * 888.21 MB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 97580 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 1.3 199221 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 22+ 22- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 22 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 -813.33183473 624.002538 -198.65340 14.50727 4.50485 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 97580 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.459D-01 -854.95196656 1021.022841 22.00323 -8.12607 7.04434 1 diag 3 0.186D+02 0.648D-01 -871.53079286 938.955335 8.68427 -4.17304 -0.03974 2 diag 4 0.314D-01 0.296D-01 -871.27054247 919.349546 16.92625 -2.54044 3.41999 3 diag 5 0.163D-01 0.218D-01 -874.83285586 878.874624 7.05728 -3.26873 0.33979 4 diag 6 0.147D-01 0.604D-02 -874.83640061 873.111176 8.12551 0.55873 0.01508 5 diag 7 0.194D-01 0.693D-02 -875.00854714 872.109031 7.69711 -2.10016 0.38505 6 diag 8 0.142D-01 0.184D-02 -875.02070522 873.016644 7.61720 -2.05516 0.41246 7 orth 9 0.181D-02 0.589D-03 -875.02229555 873.374077 7.76377 -1.79626 0.39706 8 diag 10 0.690D-03 0.268D-03 -875.02263009 873.188156 7.75482 -1.84681 0.38847 9 diag 11 0.192D-03 0.424D-04 -875.02263780 873.219815 7.75051 -1.85418 0.39482 9 diag 12 0.632D-04 0.122D-04 -875.02263862 873.232304 7.75430 -1.85699 0.39334 9 diag 13 0.174D-04 0.571D-05 -875.02263882 873.233438 7.75396 -1.85594 0.39396 9 diag 14 0.676D-05 0.210D-05 -875.02263883 873.231566 7.75422 -1.85609 0.39360 0 orth Final occupancy: 22 !RKS STATE 1.1 Energy -875.022638826678 Nuclear energy -86.90156317 One-electron energy -1186.65327915 Two-electron energy 436.61578323 Projector correction 0.1199E-07 SCF exchange energy -49.89658897 Factor= 0.2700 Density functional -38.08357975 XC-M06=-38.08357975 Virial quotient -1.36978764 !RKS STATE 1.1 Dipole moment 7.75421625 -1.85608574 0.39359727 Dipole moment /Debye 19.70796093 -4.71739039 1.00035895 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.492353 -24.402255 -10.140890 -10.088212 -9.363042 -7.071037 -7.066270 -7.066203 -0.828841 -0.648083 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.593161 -0.470660 -0.329612 -0.280686 -0.267581 -0.238322 -0.171363 -0.126751 -0.125800 -0.087797 21.1 22.1 23.1 24.1 -0.086435 -0.081499 0.156585 0.161818 HOMO 22.1 -0.081499 = -2.2177eV LUMO 23.1 0.156585 = 4.2609eV LUMO-HOMO 0.238085 = 6.4786eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 9.71 500 610 700 702 900 950 970 1010 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 24 153.78 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 700 2100 701 702 1010 5100 9000 BASIS EMBED MO BASIS GEOM RKS GEOM GEOM BASIS EMBED MO POTENTIA 9001 5000 1800 2101 CHANGE-E PROJECT GRID RKS PROGRAMS * TOTAL KS INT IBBA KS INT IBBA CCSD(T) HF KS INT CPU TIMES * 16012.86 64.98 28.65 0.87 235.83 153.27 1.65 2154.44 14.71 51.52 20.30 REAL TIME * 17213.80 SEC DISK USED * 25.61 GB SF USED * 888.21 MB GA USED * 3.44 MB (max) 3.12 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(11) = -875.02263883 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 22+ 22- 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 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -873.36356902 800.382547 7.75422 -1.85609 0.39360 0 start 2 0.000D+00 0.504D-02 -873.40488409 799.233623 7.86709 -1.99352 0.39392 1 diag 3 0.444D-02 0.662D-03 -873.40721474 799.793783 7.89312 -2.00618 0.41131 2 diag 4 0.824D-03 0.248D-03 -873.40760994 799.691631 7.90627 -1.98784 0.41439 3 diag 5 0.199D-03 0.106D-03 -873.40769293 799.638141 7.91040 -1.98637 0.41708 4 diag 6 0.991D-04 0.299D-04 -873.40770251 799.681649 7.91212 -1.98631 0.41896 5 diag 7 0.394D-04 0.111D-04 -873.40770397 799.673530 7.91321 -1.98401 0.41961 6 diag 8 0.226D-04 0.344D-05 -873.40770409 799.672227 7.91335 -1.98404 0.41978 7 orth 9 0.750D-05 0.991D-06 -873.40770411 799.673086 7.91344 -1.98380 0.41983 8 diag 10 0.219D-05 0.226D-06 -873.40770411 799.673036 7.91346 -1.98378 0.41984 0 orth Final occupancy: 22 !RHF STATE 1.1 Energy -873.407704111059 Nuclear energy -86.90156317 One-electron energy -1186.34265915 Two-electron energy 399.83651818 Projector correction 0.2609E-07 Virial quotient -1.36783418 !RHF STATE 1.1 Dipole moment 7.91346018 -1.98378455 0.41984119 Dipole moment /Debye 20.11269212 -5.04194713 1.06705998 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -104.605302 -25.896520 -11.152520 -11.077714 -10.333482 -7.800038 -7.799465 -7.799445 -1.161105 -0.908913 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.832614 -0.690757 -0.498636 -0.430896 -0.418329 -0.385296 -0.296303 -0.264142 -0.259083 -0.248137 21.1 22.1 23.1 24.1 -0.246819 -0.229295 0.231327 0.262313 HOMO 22.1 -0.229295 = -6.2394eV LUMO 23.1 0.231327 = 6.2947eV LUMO-HOMO 0.460622 = 12.5342eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 9.71 500 610 700 702 900 950 970 1010 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 25 156.30 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 700 2100 701 702 1010 5100 9000 BASIS EMBED MO BASIS GEOM RKS GEOM GEOM BASIS EMBED MO POTENTIA 9001 5000 1800 2101 2102 CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL HF KS INT IBBA KS INT IBBA CCSD(T) HF KS CPU TIMES * 16033.42 20.56 64.98 28.65 0.87 235.83 153.27 1.65 2154.44 14.71 51.52 REAL TIME * 17236.61 SEC DISK USED * 25.61 GB SF USED * 888.21 MB GA USED * 3.44 MB (max) 3.12 MB (current) ********************************************************************************************************************************** 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: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Number of external orbitals: 223 ( 223 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 14 Number of N-2 electron functions: 105 Number of singly external CSFs: 3122 Number of doubly external CSFs: 4875003 Total number of CSFs: 4878126 Length of J-op integral file: 0.00 MB Length of K-op integral file: 4.12 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 195.63 Mwords without degradation in triples Integral transformation finished. Total CPU: 95.99 sec, npass= 1 Memory used: 122.44 MW Reference energy: -873.40770413 MP2 singlet pair energy: -0.50798097 MP2 triplet pair energy: -0.29068700 MP2 correlation energy: -0.79866798 MP2 total energy: -874.20637211 SCS-MP2 correlation energy: -0.79044908 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -874.19815321 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.25239158 -0.83861551 -874.24631964 -0.03994754 -0.01698947 0.65D-02 0.41D-02 1 1 184.44 89.32 2 1.26977649 -0.83984716 -874.24755129 -0.00123164 -0.01911395 0.14D-03 0.88D-03 2 2 274.31 90.61 3 1.27756202 -0.84033591 -874.24804005 -0.00048876 -0.00350253 0.27D-03 0.59D-04 3 3 364.71 91.09 4 1.28087097 -0.84025259 -874.24795672 0.00008333 -0.00115400 0.59D-04 0.10D-04 4 4 455.24 91.43 5 1.28331587 -0.84018361 -874.24788774 0.00006898 -0.00055154 0.99D-05 0.25D-05 5 5 545.69 91.72 6 1.28436539 -0.84016530 -874.24786943 0.00001831 -0.00011115 0.23D-05 0.37D-06 6 6 636.16 91.83 7 1.28477392 -0.84014259 -874.24784672 0.00002272 -0.00002641 0.24D-06 0.11D-06 6 1 726.71 91.90 8 1.28488996 -0.84013526 -874.24783939 0.00000733 -0.00002099 0.10D-06 0.17D-07 6 2 817.24 91.94 9 1.28488995 -0.84013729 -874.24784142 -0.00000203 0.00000636 0.24D-07 0.54D-08 6 3 907.77 91.96 10 1.28492102 -0.84013451 -874.24783864 0.00000279 -0.00000618 0.42D-08 0.15D-08 6 4 998.17 91.98 11 1.28491249 -0.84013550 -874.24783964 -0.00000100 0.00000177 0.11D-08 0.23D-09 6 6 1088.78 92.01 12 1.28491262 -0.84013541 -874.24783955 0.00000009 0.00000027 0.15D-09 0.85D-10 6 2 1179.30 92.06 Norm of t1 vector: 0.12272090 S-energy: 0.00000012 T1 diagnostic: 0.01639927 D1 diagnostic: 0.07387787 Total CPU time for triples: 1983.62 sec RESULTS ======= Reference energy -873.407704132001 CCSD singlet pair energy -0.571849101349 CCSD triplet pair energy -0.268286431850 CCSD correlation energy -0.840135414401 Triples (T) contribution -0.031411012435 Total correlation energy -0.871546426836 CCSD total energy -874.247839546402 CCSD[T] energy -874.281315561286 CCSD-T energy -874.278557895700 !CCSD(T) total energy -874.279250558837 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 96.98 4.12 101.10 101.92 CCSD iterations 1082.44 14.00 1096.44 1105.19 Triples 1983.62 16.30 1999.92 2000.82 Program statistics: Available memory in ccsd: 499999116 Min. memory needed in ccsd: 12318321 Max. memory used in ccsd: 16702638 Max. memory used in cckext: 13180531 (12 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 710.21 500 610 700 702 900 950 970 1010 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 25 156.30 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 700 2100 701 702 1010 5100 9000 BASIS EMBED MO BASIS GEOM RKS GEOM GEOM BASIS EMBED MO POTENTIA 9001 5000 1800 2101 2102 CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) HF CPU TIMES * 19196.75 3163.33 20.56 64.98 28.65 0.87 235.83 153.27 1.65 2154.44 14.71 REAL TIME * 20445.63 SEC DISK USED * 25.90 GB SF USED * 1.15 GB GA USED * 3.44 MB (max) 3.12 MB (current) ********************************************************************************************************************************** SETTING FINAL(11) = -874.27925056 AU SETTING CORRECT(11) = -0.00194783 AU SETTING FINAL_CORRECT(11) = -874.28119839 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2102.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2102.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 67 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: 22 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 333 iter; Final gradient 0.97E-06 Iterative localization: IB/PM, 14 iter; Final gradient 0.53E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.545686 0.760568 1 CL1 - 2 F1 0.021186 0.006710 2 F1 - 3 C1 0.101417 0.120500 2 F1 - 1 CL1 0.021186 0.006710 3 C1 - 6 C2 0.958255 1.073896 3 C1 - 5 H2 0.937179 0.984900 3 C1 - 4 H1 0.929045 0.979867 3 C1 - 1 CL1 0.545686 0.760568 3 C1 - 2 F1 0.101417 0.120500 4 H1 - 3 C1 0.929045 0.979867 5 H2 - 3 C1 0.937179 0.984900 6 C2 - 3 C1 0.958255 1.073896 6 C2 - 13 C 0.956919 2.763638 6 C2 - 8 H4 0.943684 0.986187 6 C2 - 7 H3 0.937421 0.981825 7 H3 - 6 C2 0.937421 0.981825 8 H4 - 6 C2 0.943684 0.986187 13 C - 6 C2 0.956919 2.763638 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.615919 2 F1 0.146477 3 C1 3.518354 4 H1 0.982667 5 H2 0.984517 6 C2 3.863728 7 H3 0.995226 8 H4 0.999746 9 C 0.002522 10 C 0.011465 11 H 0.000038 12 H 0.000047 13 C 1.023061 14 H 0.001178 15 H 0.001265 16 H 0.010829 17 H 0.016500 18 C 0.000184 19 H 0.000029 20 H 0.000050 21 C 0.000098 22 H 0.000022 23 C 0.000033 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.97876 11.64516 17.62393 -0.62393 2 F1 3.99802 5.92660 9.92462 -0.92462 3 C1 3.38820 2.38903 5.77723 0.22277 4 H1 0.86835 0.86835 0.13165 5 H2 0.87557 0.87557 0.12443 6 C2 3.30158 2.67067 5.97225 0.02775 7 H3 0.93091 0.93091 0.06909 8 H4 0.98406 0.98406 0.01594 9 C 0.00057 0.00069 0.00126 -0.00126 10 C 0.00083 0.00491 0.00574 -0.00574 11 H 0.00002 0.00002 -0.00002 12 H 0.00002 0.00002 -0.00002 13 C 0.33980 0.68111 1.02090 -1.02090 14 H 0.00059 0.00059 -0.00059 15 H 0.00063 0.00063 -0.00063 16 H 0.00543 0.00543 -0.00543 17 H 0.00828 0.00828 -0.00828 18 C 0.00005 0.00004 0.00009 -0.00009 19 H 0.00001 0.00001 -0.00001 20 H 0.00002 0.00002 -0.00002 21 C 0.00004 0.00001 0.00005 -0.00005 22 H 0.00001 0.00001 -0.00001 23 C 0.00001 0.00001 0.00002 -0.00002 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.97876 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.96456 1.68381 1.99680 2 F1 1s 2.00000 2 F1 2s 1.99802 2 F1 2p 1.99434 1.93900 1.99327 3 C1 1s 1.99998 3 C1 2s 1.38822 3 C1 2p 0.93579 0.46024 0.99300 4 H1 1s 0.86835 5 H2 1s 0.87557 6 C2 1s 1.99998 6 C2 2s 1.30160 6 C2 2p 0.85522 0.93832 0.87714 7 H3 1s 0.93091 8 H4 1s 0.98406 9 C 1s 0.00000 9 C 2s 0.00057 9 C 2p 0.00013 0.00002 0.00054 10 C 1s 0.00000 10 C 2s 0.00083 10 C 2p 0.00045 0.00050 0.00396 11 H 1s 0.00002 12 H 1s 0.00002 13 C 1s 0.00000 13 C 2s 0.33980 13 C 2p 0.38508 0.01191 0.28412 14 H 1s 0.00059 15 H 1s 0.00063 16 H 1s 0.00543 17 H 1s 0.00828 18 C 1s 0.00003 18 C 2s 0.00002 18 C 2p 0.00001 0.00002 0.00001 19 H 1s 0.00001 20 H 1s 0.00002 21 C 1s 0.00003 21 C 2s 0.00000 21 C 2p 0.00000 0.00001 0.00000 22 H 1s 0.00001 23 C 1s 0.00000 23 C 2s 0.00000 23 C 2p 0.00001 0.00000 0.00000 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -104.605191 CL1 1 2.000 2 1 -25.892317 F1 2 2.000 3 1 -11.150991 C1 3 2.000 4 1 -11.076195 C2 6 2.000 5 1 -10.333156 CL1 1 2.000 6 1 -7.800027 CL1 1 2.000 7 1 -7.799461 CL1 1 2.000 8 1 -7.799442 CL1 1 2.000 9 1 -1.116592 F1 2 2.000 10 1 -0.798007 CL1 1 2.000 11 1 -0.576629 C1 3 1.165 H1 4 0.828 12 1 -0.561387 C1 3 1.034 C2 6 0.914 (other: 0.052) 13 1 -0.561023 C1 3 1.134 H2 5 0.852 14 1 -0.544046 C 13 1.003 C2 6 0.967 (other: 0.031) 15 1 -0.520789 C2 6 1.073 H3 7 0.902 (other: 0.025) 16 1 -0.509813 C2 6 1.003 H4 8 0.969 (other: 0.028) 17 1 -0.329145 CL1 1 1.626 C1 3 0.350 (other: 0.024) 18 1 -0.299411 F1 2 1.934 C1 3 0.059 19 1 -0.279824 F1 2 1.994 20 1 -0.264850 F1 2 1.996 21 1 -0.261439 CL1 1 1.995 22 1 -0.255074 CL1 1 1.998 Localized orbitals saved to record 2102.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 710.21 500 610 700 702 900 950 970 1010 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 25 156.78 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 700 2100 701 702 1010 5100 9000 BASIS EMBED MO BASIS GEOM RKS GEOM GEOM BASIS EMBED MO POTENTIA 9001 5000 1800 2101 2102 CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) CPU TIMES * 19198.22 1.46 3163.33 20.56 64.98 28.65 0.87 235.83 153.27 1.65 2154.44 REAL TIME * 20448.78 SEC DISK USED * 25.90 GB SF USED * 1.15 GB GA USED * 3.44 MB (max) 3.12 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 12.00000000 SETTING BASIS = TZVP ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 6.00 3.600185270 -0.038110107 -0.737715064 10 C 6.00 1.315317413 0.238730991 1.009828067 11 H 1.00 3.389756707 -1.763619031 -1.866091320 12 H 1.00 3.609091549 1.530324782 -2.090766528 13 C 6.00 -1.209942505 0.325393831 -0.387365510 14 H 1.00 1.527616805 1.966879863 2.133837166 15 H 1.00 1.304041417 -1.331697559 2.364400761 16 H 1.00 -1.447900598 -1.413148534 -1.487526265 17 H 1.00 -1.224073877 1.912739209 -1.710908900 18 C 6.00 6.134791773 -0.113719939 0.647614812 19 H 1.00 6.129929508 -1.685526099 1.998901272 20 H 1.00 6.344381297 1.609228407 1.780344997 21 C 6.00 8.419854272 -0.378177661 -1.101508130 22 H 1.00 8.213685152 -2.098763849 -2.234330911 23 H 1.00 8.428176626 1.193120163 -2.448943328 24 C 6.00 10.942666994 -0.452099968 0.302354290 25 H 1.00 11.013471253 -2.040872089 1.621706268 26 H 1.00 12.534691334 -0.646103031 -0.999134107 27 H 1.00 11.235415806 1.274867825 1.398399222 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 24-25 2.066373572 24-26 2.065442019 24-27 2.066260902 ( 1.095362024) ( 1.528294406) ( 1.093477804) ( 1.092984847) ( 1.093418181) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 21-24-25 111.09865163 21-24-26 111.67960960 21-24-27 111.11349404 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 25-24-26 107.67980900 25-24-27 107.40220497 26-24-27 107.67081522 NUCLEAR CHARGE: 91 NUMBER OF PRIMITIVE AOS: 664 NUMBER OF SYMMETRY AOS: 613 NUMBER OF CONTRACTIONS: 418 ( 418A ) NUMBER OF CORE ORBITALS: 14 ( 14A ) NUMBER OF VALENCE ORBITALS: 57 ( 57A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 588.22817189 Eigenvalues of metric 1 0.576E-04 0.119E-03 0.280E-03 0.426E-03 0.440E-03 0.453E-03 0.509E-03 0.567E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5420.351 MB (compressed) written to integral file ( 23.0%) Node minimum: 1321.206 MB, node maximum: 1392.509 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 958563112. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 30 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2941859825. AND WROTE 358032429. INTEGRALS IN 1039 RECORDS. CPU TIME: 75.62 SEC, REAL TIME: 87.72 SEC SORT2 READ 1433313689. AND WROTE 3834383806. INTEGRALS IN 20380 RECORDS. CPU TIME: 19.86 SEC, REAL TIME: 56.39 SEC Node minimum: 958563112. Node maximum: 958628791. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 15.00 500 610 702 700 900 950 970 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 17 155.04 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 9001 1800 700 BASIS EMBED MO BASIS BASIS CHANGE-E GRID GEOM PROGRAMS * TOTAL INT IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CPU TIMES * 19346.16 147.93 1.46 3163.33 20.56 64.98 28.65 0.87 235.83 153.27 1.65 REAL TIME * 20649.88 SEC DISK USED * 26.49 GB SF USED * 1.15 GB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Warning: extending grid record 1800.2 from 1939 to 2211 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 107356 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 1.6 337274 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 46+ 46- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.82E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 46 Molecular orbital dump at record 2100.2 Initial occupancy: 46 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -874.60320520 1997.993778 5.95386 -2.76896 0.63223 0 start 2 0.000D+00 0.488D-02 -865.65746074 1885.743823 -53.36079 25.39018 1.05052 1 diag 3 0.131D+01 0.156D-01 -874.66894964 1955.316189 6.43852 -3.81492 0.34900 2 diag 4 0.131D+01 0.477D-02 -874.99353281 1967.211621 6.12637 -2.47564 0.40313 3 diag 5 0.341D-02 0.118D-02 -875.02295996 1966.626481 5.62075 -1.45998 0.43696 4 diag 6 0.310D-02 0.296D-03 -875.02378629 1966.119229 5.46966 -1.31317 0.40884 5 diag 7 0.666D-03 0.212D-03 -875.02453894 1966.218558 5.44384 -1.37126 0.41161 6 diag 8 0.200D-03 0.502D-04 -875.02458211 1966.254570 5.45044 -1.33270 0.41720 7 diag 9 0.536D-04 0.178D-04 -875.02458638 1966.222167 5.44481 -1.33589 0.41638 8 diag 10 0.194D-04 0.490D-05 -875.02458671 1966.223570 5.44375 -1.33435 0.41575 9 orth 11 0.416D-05 0.158D-05 -875.02458666 1966.218645 5.44373 -1.33284 0.41589 0 orth Final occupancy: 46 !RKS STATE 1.1 Energy -875.024586658476 Nuclear energy 588.22817189 One-electron energy -2380.91095776 Two-electron energy 983.10932259 SCF exchange energy -85.31723647 Factor= 0.2700 Density functional -65.45112337 XC-M06=-65.45112337 Virial quotient -1.00322256 !RKS STATE 1.1 Dipole moment 5.44372584 -1.33283809 0.41588625 Dipole moment /Debye 13.83566472 -3.38751464 1.05700818 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.492857 -24.403150 -10.158870 -10.157930 -10.147023 -10.141851 -10.134517 -10.120385 -10.097726 -10.089329 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -9.363546 -7.071549 -7.066772 -7.066703 -0.829586 -0.733727 -0.693631 -0.660246 -0.626864 -0.592907 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.543834 -0.508251 -0.482687 -0.447415 -0.407762 -0.368921 -0.366853 -0.339580 -0.331324 -0.320301 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.299211 -0.294639 -0.276447 -0.271036 -0.265127 -0.246891 -0.244423 -0.218743 -0.215366 -0.207749 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 -0.169853 -0.126834 -0.125890 -0.088087 -0.086927 -0.082095 0.104963 0.135451 HOMO 46.1 -0.082095 = -2.2339eV LUMO 47.1 0.104963 = 2.8562eV LUMO-HOMO 0.187058 = 5.0901eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 15.00 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 19 159.23 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 9001 1800 700 1800(1) 2100 BASIS EMBED MO BASIS BASIS CHANGE-E GRID GEOM GRID RKS PROGRAMS * TOTAL KS INT IBBA CCSD(T) HF KS INT IBBA KS INT CPU TIMES * 19580.31 234.15 147.93 1.46 3163.33 20.56 64.98 28.65 0.87 235.83 153.27 REAL TIME * 20894.21 SEC DISK USED * 26.49 GB SF USED * 1.15 GB GA USED * 3.44 MB (max) 3.44 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(12) = -875.02458666 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RKS/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RKS/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Number of core orbitals: 14 ( 14 ) Number of closed-shell orbitals: 32 ( 32 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 71 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: 46 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 24 iter; Final gradient 0.81E-06 Iterative localization: IB/PM, 16 iter; Final gradient 0.55E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.588945 0.635487 1 CL1 - 2 F1 0.058359 0.020172 2 F1 - 3 C1 0.201662 0.185484 2 F1 - 1 CL1 0.058359 0.020172 3 C1 - 6 C2 0.968034 1.063601 3 C1 - 5 H2 0.931285 0.977753 3 C1 - 4 H1 0.922334 0.971094 3 C1 - 1 CL1 0.588945 0.635487 3 C1 - 2 F1 0.201662 0.185484 4 H1 - 3 C1 0.922334 0.971094 5 H2 - 3 C1 0.931285 0.977753 6 C2 - 3 C1 0.968034 1.063601 6 C2 - 13 C 0.957186 1.022628 6 C2 - 8 H4 0.927205 0.959218 6 C2 - 7 H3 0.918453 0.956513 7 H3 - 6 C2 0.918453 0.956513 8 H4 - 6 C2 0.927205 0.959218 9 C - 10 C 0.957527 1.021693 9 C - 18 C 0.957309 1.021457 9 C - 12 H 0.936362 0.964327 9 C - 11 H 0.936351 0.963887 10 C - 13 C 0.957951 1.023406 10 C - 9 C 0.957527 1.021693 10 C - 15 H 0.936127 0.962840 10 C - 14 H 0.936072 0.963392 11 H - 9 C 0.936351 0.963887 12 H - 9 C 0.936362 0.964327 13 C - 10 C 0.957951 1.023406 13 C - 6 C2 0.957186 1.022628 13 C - 16 H 0.934137 0.960548 13 C - 17 H 0.932540 0.961969 14 H - 10 C 0.936072 0.963392 15 H - 10 C 0.936127 0.962840 16 H - 13 C 0.934137 0.960548 17 H - 13 C 0.932540 0.961969 18 C - 9 C 0.957309 1.021457 18 C - 21 C 0.956420 1.019462 18 C - 19 H 0.936236 0.963706 18 C - 20 H 0.936232 0.963871 19 H - 18 C 0.936236 0.963706 20 H - 18 C 0.936232 0.963871 21 C - 24 C 0.969470 1.033663 21 C - 18 C 0.956420 1.019462 21 C - 22 H 0.938518 0.967236 21 C - 23 H 0.938498 0.967372 22 H - 21 C 0.938518 0.967236 23 H - 21 C 0.938498 0.967372 24 C - 21 C 0.969470 1.033663 24 C - 26 H 0.956106 0.984936 24 C - 25 H 0.952869 0.979792 24 C - 27 H 0.952847 0.979861 25 H - 24 C 0.952869 0.979792 26 H - 24 C 0.956106 0.984936 27 H - 24 C 0.952847 0.979861 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.708668 2 F1 0.305529 3 C1 3.663703 4 H1 0.983437 5 H2 0.985261 6 C2 3.869777 7 H3 0.993324 8 H4 0.998946 9 C 3.875267 10 C 3.874935 11 H 0.999253 12 H 0.999002 13 C 3.873935 14 H 0.999185 15 H 0.999555 16 H 0.999054 17 H 0.996580 18 C 3.874915 19 H 0.999328 20 H 0.999228 21 C 3.876632 22 H 0.998959 23 H 0.998869 24 C 3.876012 25 H 0.998795 26 H 0.998578 27 H 0.998758 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.98122 11.56663 17.54785 -0.54785 2 F1 3.99796 5.83883 9.83679 -0.83679 3 C1 3.38952 2.51724 5.90676 0.09324 4 H1 0.87130 0.87130 0.12870 5 H2 0.87860 0.87860 0.12140 6 C2 3.31265 2.73483 6.04748 -0.04748 7 H3 0.91829 0.91829 0.08171 8 H4 0.96754 0.96754 0.03246 9 C 3.31720 2.74526 6.06246 -0.06246 10 C 3.31692 2.74312 6.06005 -0.06005 11 H 0.97267 0.97267 0.02733 12 H 0.96842 0.96842 0.03158 13 C 3.31744 2.75488 6.07232 -0.07232 14 H 0.97145 0.97145 0.02855 15 H 0.97891 0.97891 0.02109 16 H 0.96924 0.96924 0.03076 17 H 0.94152 0.94152 0.05848 18 C 3.31951 2.74678 6.06629 -0.06629 19 H 0.97408 0.97408 0.02592 20 H 0.97222 0.97222 0.02778 21 C 3.31703 2.74829 6.06531 -0.06531 22 H 0.96773 0.96773 0.03227 23 H 0.96636 0.96636 0.03364 24 C 3.32999 2.79403 6.12403 -0.12403 25 H 0.96528 0.96528 0.03472 26 H 0.96230 0.96230 0.03770 27 H 0.96475 0.96475 0.03525 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.98122 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.95689 1.61402 1.99573 2 F1 1s 2.00000 2 F1 2s 1.99797 2 F1 2p 1.98802 1.86314 1.98767 3 C1 1s 1.99998 3 C1 2s 1.38954 3 C1 2p 0.93086 0.60080 0.98557 4 H1 1s 0.87130 5 H2 1s 0.87860 6 C2 1s 1.99999 6 C2 2s 1.31266 6 C2 2p 0.87499 0.95909 0.90075 7 H3 1s 0.91829 8 H4 1s 0.96754 9 C 1s 1.99999 9 C 2s 1.31721 9 C 2p 0.90090 0.93689 0.90747 10 C 1s 1.99999 10 C 2s 1.31693 10 C 2p 0.91113 0.93200 0.89999 11 H 1s 0.97267 12 H 1s 0.96842 13 C 1s 1.99999 13 C 2s 1.31745 13 C 2p 0.89112 0.94851 0.91524 14 H 1s 0.97145 15 H 1s 0.97891 16 H 1s 0.96924 17 H 1s 0.94152 18 C 1s 1.99999 18 C 2s 1.31952 18 C 2p 0.90944 0.93444 0.90289 19 H 1s 0.97408 20 H 1s 0.97222 21 C 1s 1.99999 21 C 2s 1.31704 21 C 2p 0.89881 0.93800 0.91148 22 H 1s 0.96773 23 H 1s 0.96636 24 C 1s 1.99999 24 C 2s 1.33000 24 C 2p 0.92144 0.94245 0.93014 25 H 1s 0.96528 26 H 1s 0.96230 27 H 1s 0.96475 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -101.492797 CL1 1 2.000 2 1 -24.400143 F1 2 2.000 3 1 -10.157251 C 24 2.000 4 1 -10.156369 C 21 2.000 5 1 -10.145448 C 18 2.000 6 1 -10.140338 C1 3 2.000 7 1 -10.132951 C 9 2.000 8 1 -10.118824 C 10 2.000 9 1 -10.096122 C 13 2.000 10 1 -10.087797 C2 6 2.000 11 1 -9.363351 CL1 1 2.000 12 1 -7.071538 CL1 1 2.000 13 1 -7.066759 CL1 1 2.000 14 1 -7.066700 CL1 1 2.000 15 1 -0.807140 F1 2 2.000 16 1 -0.579073 CL1 1 2.000 17 1 -0.436276 C 24 0.999 C 21 0.972 (other: 0.029) 18 1 -0.429626 C 21 1.000 C 18 0.966 (other: 0.034) 19 1 -0.419879 C 18 1.016 C 9 0.950 (other: 0.034) 20 1 -0.415479 C 24 1.037 H 26 0.949 21 1 -0.413965 C 24 1.034 H 27 0.951 22 1 -0.413956 C 24 1.034 H 25 0.951 23 1 -0.406993 C 21 1.029 H 23 0.949 (other: 0.022) 24 1 -0.406720 C 21 1.027 H 22 0.950 (other: 0.023) 25 1 -0.406596 C 9 1.020 C 10 0.947 (other: 0.034) 26 1 -0.396435 C 18 1.022 H 20 0.954 (other: 0.024) 27 1 -0.396185 C 18 1.020 H 19 0.957 (other: 0.024) 28 1 -0.390052 C 10 1.033 C 13 0.932 (other: 0.035) 29 1 -0.384591 C 9 1.027 H 12 0.950 (other: 0.023) 30 1 -0.383886 C 9 1.021 H 11 0.955 (other: 0.024) 31 1 -0.382753 C1 3 1.171 H1 4 0.821 32 1 -0.376493 C1 3 1.001 C2 6 0.941 H1 4 0.024 (other: 0.035) 33 1 -0.369188 C 10 1.023 H 14 0.953 (other: 0.024) 34 1 -0.369019 C 13 1.007 C2 6 0.954 (other: 0.039) 35 1 -0.367968 C 10 1.013 H 15 0.963 (other: 0.025) 36 1 -0.367802 C1 3 1.133 H2 5 0.849 37 1 -0.351581 C 13 1.063 H 17 0.916 (other: 0.021) 38 1 -0.349578 C2 6 1.089 H3 7 0.879 C1 3 0.022 39 1 -0.347763 C 13 1.025 H 16 0.951 (other: 0.024) 40 1 -0.342362 C2 6 1.023 H4 8 0.944 (other: 0.033) 41 1 -0.203585 CL1 1 1.543 C1 3 0.425 (other: 0.032) 42 1 -0.134310 CL1 1 1.993 43 1 -0.132715 CL1 1 1.998 44 1 -0.114987 F1 2 1.852 C1 3 0.127 (other: 0.021) 45 1 -0.098827 F1 2 1.987 46 1 -0.093242 F1 2 1.993 Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 15.00 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 19 160.64 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 9001 1800 700 1800(1) 2100 BASIS EMBED MO BASIS BASIS CHANGE-E GRID GEOM GRID RKS PROGRAMS * TOTAL IBBA KS INT IBBA CCSD(T) HF KS INT IBBA KS CPU TIMES * 19581.19 0.88 234.15 147.93 1.46 3163.33 20.56 64.98 28.65 0.87 235.83 REAL TIME * 20896.43 SEC DISK USED * 26.49 GB SF USED * 1.15 GB GA USED * 3.44 MB (max) 3.44 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=RKS/LOCAL(IBO) (state 1.1) Mulliken population on active atoms 1- 10 2.000004 1.999921 0.000000 0.000000 0.000000 2.001094 0.000021 0.000391 0.003427 2.010018 11- 20 2.000190 2.000038 2.000037 2.000003 2.003538 2.001016 0.000019 0.000032 0.000434 0.000000 21- 30 0.000001 0.000001 0.000004 0.000006 0.001056 0.000007 0.000009 0.009186 0.000218 0.000072 31- 40 1.988787 2.006542 0.003704 0.910054 0.001588 1.997470 0.042043 2.028128 0.031821 2.058115 41- 46 1.994564 1.991880 1.997416 2.001828 1.994639 1.990903 Total population of LMOs on active atoms = 43.0702 Atoms in active region: C1 H1 H2 F1 CL1 C2 H3 H4 MOs in active region: 34.1 31.1 46.1 42.1 41.1 45.1 43.1 36.1 2.1 14.1 1.1 13.1 12.1 11.1 16.1 6.1 44.1 15.1 32.1 10.1 38.1 40.1 Total number of electrons: 92.0000 Number of frozen electrons: 48.0000 Number of active electrons: 44.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: XC-M06 Factor: 1.0000 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 : 0.000075000 Number of functions on active atoms =154 Number of functions on enviorment atoms =264 Mulliken net orbital population of ALL AOs = 26.76230582 Mulliken net orbital population of active AOs = 25.44346720 Mulliken net opbital population on environment AOs = 1.31883861 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 156 157 158 159 160 162 161-180 163 164 165 166 167 168 187 188 189 190 191 192 193 194 195 196 197 198 199 205 181-200 207 209 218 219 224 225 229 230 231 232 233 234 235 236 237 238 239 240 241 242 201-220 245 246 248 249 250 251 252 259 260 261 262 266 267 268 272 273 274 275 278 279 221-240 280 281 282 287 288 289 292 294 295 296 297 317 323 330 331 338 339 340 360 366 241-242 374 381 Keeping basis centres : 1 [CL] 2 [F] 3 [C] 4 [H] 5 [H] 6 [C] 7 [H] 8 [H] 9 [C] 10 [C] 11 [H] 12 [H] 13 [C] 14 [H] 15 [H] 16 [H] 17 [H] 18 [C] 19 [H] 20 [H] 21 [C] 22 [H] 23 [H] 24 [C] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 156 157 158 159 160 161 161-180 162 163 164 165 166 167 168 187 188 189 190 191 192 193 194 195 196 197 198 199 181-200 205 206 207 208 209 218 219 224 225 229 230 231 232 233 234 235 236 237 238 239 201-220 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 221-240 260 261 262 266 267 268 272 273 274 275 276 277 278 279 280 281 282 283 287 288 241-260 289 290 291 292 293 294 295 296 297 317 323 330 331 338 339 340 360 366 374 381 261-262 382 383 Number of functions is being trimmed from 418 to 262 Trimmed basis set is: Basis set: RE-BASIS Basis size: 262 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 6.206714 0.655953 9 s 2.576490 0.375856 9 s 0.576963 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 34.697232 0.011327 9 p 7.958262 0.076170 9 p 2.378083 0.301923 9 p 0.814332 0.727850 9 p 0.288875 1.000000 9 p 0.100568 1.000000 10 s 6.206714 0.655953 10 s 2.576490 0.375856 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 10 d 0.318000 0.577350 11 s 0.327230 1.000000 11 s 0.103072 1.000000 12 s 0.327230 1.000000 12 s 0.103072 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 34.061341 0.025439 14 s 5.123575 0.190086 14 s 1.164663 0.852441 14 s 0.327230 1.000000 14 s 0.103072 1.000000 15 s 34.061341 0.025439 15 s 5.123575 0.190086 15 s 1.164663 0.852441 15 s 0.327230 1.000000 15 s 0.103072 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 16 p 0.800000 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 17 p 0.800000 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 34.697232 0.011327 18 p 7.958262 0.076170 18 p 2.378083 0.301923 18 p 0.814332 0.727850 18 p 0.288875 1.000000 18 p 0.100568 1.000000 19 s 0.103072 1.000000 20 s 0.103072 1.000000 21 s 0.229728 1.000000 21 s 0.095164 1.000000 21 p 0.100568 1.000000 22 s 0.103072 1.000000 23 s 0.103072 1.000000 24 s 0.095164 1.000000 24 p 0.100568 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 418 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 13575.349682 0.000606 9 s 2035.233368 0.004698 9 s 463.225624 0.024332 9 s 131.200196 0.097400 9 s 42.853016 0.301956 9 s 15.584186 0.662336 9 s 6.206714 0.655953 9 s 2.576490 0.375856 9 s 0.576963 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 34.697232 0.011327 9 p 7.958262 0.076170 9 p 2.378083 0.301923 9 p 0.814332 0.727850 9 p 0.288875 1.000000 9 p 0.100568 1.000000 9 d 1.097000 0.577350 9 d 0.318000 0.577350 9 f 0.761000 0.258199 10 s 13575.349682 0.000606 10 s 2035.233368 0.004698 10 s 463.225624 0.024332 10 s 131.200196 0.097400 10 s 42.853016 0.301956 10 s 15.584186 0.662336 10 s 6.206714 0.655953 10 s 2.576490 0.375856 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 10 d 1.097000 0.577350 10 d 0.318000 0.577350 10 f 0.761000 0.258199 11 s 34.061341 0.025439 11 s 5.123575 0.190086 11 s 1.164663 0.852441 11 s 0.327230 1.000000 11 s 0.103072 1.000000 11 p 0.800000 1.000000 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 34.061341 0.025439 14 s 5.123575 0.190086 14 s 1.164663 0.852441 14 s 0.327230 1.000000 14 s 0.103072 1.000000 14 p 0.800000 1.000000 15 s 34.061341 0.025439 15 s 5.123575 0.190086 15 s 1.164663 0.852441 15 s 0.327230 1.000000 15 s 0.103072 1.000000 15 p 0.800000 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 16 p 0.800000 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 17 p 0.800000 1.000000 18 s 13575.349682 0.000606 18 s 2035.233368 0.004698 18 s 463.225624 0.024332 18 s 131.200196 0.097400 18 s 42.853016 0.301956 18 s 15.584186 0.662336 18 s 6.206714 0.655953 18 s 2.576490 0.375856 18 s 0.576963 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 34.697232 0.011327 18 p 7.958262 0.076170 18 p 2.378083 0.301923 18 p 0.814332 0.727850 18 p 0.288875 1.000000 18 p 0.100568 1.000000 18 d 1.097000 0.577350 18 d 0.318000 0.577350 18 f 0.761000 0.258199 19 s 34.061341 0.025439 19 s 5.123575 0.190086 19 s 1.164663 0.852441 19 s 0.327230 1.000000 19 s 0.103072 1.000000 19 p 0.800000 1.000000 20 s 34.061341 0.025439 20 s 5.123575 0.190086 20 s 1.164663 0.852441 20 s 0.327230 1.000000 20 s 0.103072 1.000000 20 p 0.800000 1.000000 21 s 13575.349682 0.000606 21 s 2035.233368 0.004698 21 s 463.225624 0.024332 21 s 131.200196 0.097400 21 s 42.853016 0.301956 21 s 15.584186 0.662336 21 s 6.206714 0.655953 21 s 2.576490 0.375856 21 s 0.576963 1.000000 21 s 0.229728 1.000000 21 s 0.095164 1.000000 21 p 34.697232 0.011327 21 p 7.958262 0.076170 21 p 2.378083 0.301923 21 p 0.814332 0.727850 21 p 0.288875 1.000000 21 p 0.100568 1.000000 21 d 1.097000 0.577350 21 d 0.318000 0.577350 21 f 0.761000 0.258199 22 s 34.061341 0.025439 22 s 5.123575 0.190086 22 s 1.164663 0.852441 22 s 0.327230 1.000000 22 s 0.103072 1.000000 22 p 0.800000 1.000000 23 s 34.061341 0.025439 23 s 5.123575 0.190086 23 s 1.164663 0.852441 23 s 0.327230 1.000000 23 s 0.103072 1.000000 23 p 0.800000 1.000000 24 s 13575.349682 0.000606 24 s 2035.233368 0.004698 24 s 463.225624 0.024332 24 s 131.200196 0.097400 24 s 42.853016 0.301956 24 s 15.584186 0.662336 24 s 6.206714 0.655953 24 s 2.576490 0.375856 24 s 0.576963 1.000000 24 s 0.229728 1.000000 24 s 0.095164 1.000000 24 p 34.697232 0.011327 24 p 7.958262 0.076170 24 p 2.378083 0.301923 24 p 0.814332 0.727850 24 p 0.288875 1.000000 24 p 0.100568 1.000000 24 d 1.097000 0.577350 24 d 0.318000 0.577350 24 f 0.761000 0.258199 25 s 34.061341 0.025439 25 s 5.123575 0.190086 25 s 1.164663 0.852441 25 s 0.327230 1.000000 25 s 0.103072 1.000000 25 p 0.800000 1.000000 26 s 34.061341 0.025439 26 s 5.123575 0.190086 26 s 1.164663 0.852441 26 s 0.327230 1.000000 26 s 0.103072 1.000000 26 p 0.800000 1.000000 27 s 34.061341 0.025439 27 s 5.123575 0.190086 27 s 1.164663 0.852441 27 s 0.327230 1.000000 27 s 0.103072 1.000000 27 p 0.800000 1.000000 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 H 0.00 3.389756707 -1.763619031 -1.866091320 12 H 0.00 3.609091549 1.530324782 -2.090766528 13 C 0.00 -1.209942505 0.325393831 -0.387365510 14 H 0.00 1.527616805 1.966879863 2.133837166 15 H 0.00 1.304041417 -1.331697559 2.364400761 16 H 0.00 -1.447900598 -1.413148534 -1.487526265 17 H 0.00 -1.224073877 1.912739209 -1.710908900 18 C 0.00 6.134791773 -0.113719939 0.647614812 19 H 0.00 6.129929508 -1.685526099 1.998901272 20 H 0.00 6.344381297 1.609228407 1.780344997 21 C 0.00 8.419854272 -0.378177661 -1.101508130 22 H 0.00 8.213685152 -2.098763849 -2.234330911 23 H 0.00 8.428176626 1.193120163 -2.448943328 24 C 0.00 10.942666994 -0.452099968 0.302354290 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 ( 1.095362024) ( 1.528294406) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 420 NUMBER OF SYMMETRY AOS: 393 NUMBER OF CONTRACTIONS: 262 ( 262A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.739E-04 0.172E-03 0.420E-03 0.532E-03 0.619E-03 0.669E-03 0.845E-03 0.112E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1490.026 MB (compressed) written to integral file ( 29.9%) Node minimum: 363.069 MB, node maximum: 382.992 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 148384764. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 623180208. AND WROTE 96732823. INTEGRALS IN 281 RECORDS. CPU TIME: 16.00 SEC, REAL TIME: 25.85 SEC SORT2 READ 386724193. AND WROTE 593521831. INTEGRALS IN 5656 RECORDS. CPU TIME: 5.85 SEC, REAL TIME: 18.15 SEC Node minimum: 148367538. Node maximum: 148393378. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Use fine grid record 1800.2 for energy threshold 1.0D-06 Warning: extending grid record 1800.2 from 1939 to 2007 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 101046 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.3 Created sensible starting orbitals ekern(old,new): -86.901563167720951 139.01966210987209 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 CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 H 0.00 3.389756707 -1.763619031 -1.866091320 12 H 0.00 3.609091549 1.530324782 -2.090766528 13 C 0.00 -1.209942505 0.325393831 -0.387365510 14 H 0.00 1.527616805 1.966879863 2.133837166 15 H 0.00 1.304041417 -1.331697559 2.364400761 16 H 0.00 -1.447900598 -1.413148534 -1.487526265 17 H 0.00 -1.224073877 1.912739209 -1.710908900 18 C 0.00 6.134791773 -0.113719939 0.647614812 19 H 0.00 6.129929508 -1.685526099 1.998901272 20 H 0.00 6.344381297 1.609228407 1.780344997 21 C 0.00 8.419854272 -0.378177661 -1.101508130 22 H 0.00 8.213685152 -2.098763849 -2.234330911 23 H 0.00 8.428176626 1.193120163 -2.448943328 24 C 0.00 10.942666994 -0.452099968 0.302354290 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 ( 1.095362024) ( 1.528294406) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 420 NUMBER OF SYMMETRY AOS: 393 NUMBER OF CONTRACTIONS: 262 ( 262A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.739E-04 0.172E-03 0.420E-03 0.532E-03 0.619E-03 0.669E-03 0.845E-03 0.112E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1490.026 MB (compressed) written to integral file ( 29.9%) Node minimum: 363.069 MB, node maximum: 380.371 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 148384764. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 623180208. AND WROTE 96732823. INTEGRALS IN 281 RECORDS. CPU TIME: 16.34 SEC, REAL TIME: 18.92 SEC SORT2 READ 386724193. AND WROTE 593521831. INTEGRALS IN 5804 RECORDS. CPU TIME: 9.05 SEC, REAL TIME: 21.68 SEC Node minimum: 148367538. Node maximum: 148393378. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 10.03 500 610 700 702 900 950 970 1011 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 23 168.37 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 700 2100 701 702 1011 5100 BASIS EMBED MO BASIS BASIS GEOM RKS GEOM GEOM BASIS EMBED MO 9000 9001 5000 POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA KS INT IBBA CCSD(T) HF KS INT IBBA CPU TIMES * 19714.11 39.86 0.88 234.15 147.93 1.46 3163.33 20.56 64.98 28.65 0.87 REAL TIME * 21072.79 SEC DISK USED * 26.49 GB SF USED * 1.15 GB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 101046 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.4 212866 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 22+ 22- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 22 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 -783.29406677 624.592608 -248.48893 20.46374 4.48843 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 101046 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.3 2 0.000D+00 0.697D-01 -858.57459947 1016.446669 17.07515 -5.77037 4.22935 1 diag 3 0.760D+01 0.605D-01 -873.33023399 896.972850 7.23729 -1.94972 -0.27237 2 diag 4 0.361D-01 0.177D-01 -872.99577026 864.259288 9.42624 3.08456 0.09179 3 diag 5 0.288D-01 0.212D-01 -874.73668333 867.206470 7.36433 -3.08917 0.48310 4 diag 6 0.235D-01 0.805D-02 -875.01552122 874.687051 7.65352 -1.86908 0.37827 5 diag 7 0.827D-02 0.144D-02 -875.02265037 873.072110 7.80291 -1.74639 0.38936 6 diag 8 0.178D-02 0.347D-03 -875.02305737 873.108884 7.70657 -1.89173 0.38706 7 orth 9 0.389D-03 0.178D-03 -875.02320928 873.224564 7.74793 -1.83737 0.39303 8 diag 10 0.181D-03 0.615D-04 -875.02322640 873.221674 7.74608 -1.86072 0.39391 9 diag 11 0.673D-04 0.207D-04 -875.02322847 873.223401 7.74568 -1.85640 0.39355 9 diag 12 0.297D-04 0.695D-05 -875.02322869 873.212089 7.74582 -1.85653 0.39357 9 diag 13 0.131D-04 0.449D-05 -875.02322878 873.221610 7.74607 -1.85623 0.39345 9 diag 14 0.639D-05 0.122D-05 -875.02322878 873.219491 7.74608 -1.85656 0.39348 0 orth Final occupancy: 22 !RKS STATE 1.1 Energy -875.023228783826 Nuclear energy -86.90156317 One-electron energy -1186.64797965 Two-electron energy 436.60974567 Projector correction 0.5107E-07 SCF exchange energy -49.89607703 Factor= 0.2700 Density functional -38.08343169 XC-M06=-38.08343169 Virial quotient -1.36979074 !RKS STATE 1.1 Dipole moment 7.74608065 -1.85655812 0.39347815 Dipole moment /Debye 19.68728365 -4.71859100 1.00005619 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.492525 -24.402190 -10.141253 -10.088388 -9.363207 -7.071205 -7.066436 -7.066367 -0.828877 -0.648264 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.593311 -0.470833 -0.329724 -0.280848 -0.267810 -0.238436 -0.171524 -0.126897 -0.125939 -0.087844 21.1 22.1 23.1 24.1 -0.086478 -0.081561 0.154008 0.156872 HOMO 22.1 -0.081561 = -2.2194eV LUMO 23.1 0.154008 = 4.1908eV LUMO-HOMO 0.235568 = 6.4101eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 10.03 500 610 700 702 900 950 970 1011 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 25 169.88 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 700 2100 701 702 1011 5100 BASIS EMBED MO BASIS BASIS GEOM RKS GEOM GEOM BASIS EMBED MO 9000 9001 5000 1800 2101 POTENTIA CHANGE-E PROJECT GRID RKS PROGRAMS * TOTAL KS INT IBBA KS INT IBBA CCSD(T) HF KS INT CPU TIMES * 19789.75 75.64 39.86 0.88 234.15 147.93 1.46 3163.33 20.56 64.98 28.65 REAL TIME * 21151.50 SEC DISK USED * 26.49 GB SF USED * 1.15 GB GA USED * 3.44 MB (max) 3.23 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(12) = -875.02322878 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 22+ 22- 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 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -873.36393333 800.371219 7.74608 -1.85656 0.39348 0 start 2 0.000D+00 0.487D-02 -873.40538331 799.226143 7.86109 -1.99389 0.39324 1 diag 3 0.421D-02 0.638D-03 -873.40771721 799.787760 7.88803 -2.00632 0.41066 2 diag 4 0.786D-03 0.238D-03 -873.40811096 799.684316 7.90128 -1.98791 0.41365 3 diag 5 0.187D-03 0.102D-03 -873.40819392 799.631499 7.90550 -1.98649 0.41631 4 diag 6 0.931D-04 0.288D-04 -873.40820344 799.674995 7.90724 -1.98640 0.41819 5 diag 7 0.371D-04 0.107D-04 -873.40820491 799.666814 7.90834 -1.98409 0.41885 6 diag 8 0.213D-04 0.332D-05 -873.40820505 799.665528 7.90848 -1.98413 0.41902 7 orth 9 0.706D-05 0.956D-06 -873.40820506 799.666386 7.90857 -1.98389 0.41907 8 diag 10 0.208D-05 0.218D-06 -873.40820506 799.666336 7.90859 -1.98387 0.41908 0 orth Final occupancy: 22 !RHF STATE 1.1 Energy -873.408205056290 Nuclear energy -86.90156317 One-electron energy -1186.33980998 Two-electron energy 399.83316806 Projector correction 0.3619E-07 Virial quotient -1.36783983 !RHF STATE 1.1 Dipole moment 7.90858802 -1.98387167 0.41907571 Dipole moment /Debye 20.10030915 -5.04216856 1.06511444 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -104.605396 -25.896608 -11.152676 -11.077795 -10.333575 -7.800130 -7.799558 -7.799538 -1.161182 -0.909011 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.832695 -0.690843 -0.498735 -0.430962 -0.418428 -0.385366 -0.296384 -0.264213 -0.259161 -0.248217 21.1 22.1 23.1 24.1 -0.246897 -0.229369 0.212791 0.236558 HOMO 22.1 -0.229369 = -6.2414eV LUMO 23.1 0.212791 = 5.7903eV LUMO-HOMO 0.442159 = 12.0318eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 10.03 500 610 700 702 900 950 970 1011 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 26 172.75 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 700 2100 701 702 1011 5100 BASIS EMBED MO BASIS BASIS GEOM RKS GEOM GEOM BASIS EMBED MO 9000 9001 5000 1800 2101 2102 POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL HF KS INT IBBA KS INT IBBA CCSD(T) HF KS CPU TIMES * 19816.61 26.86 75.64 39.86 0.88 234.15 147.93 1.46 3163.33 20.56 64.98 REAL TIME * 21180.52 SEC DISK USED * 26.49 GB SF USED * 1.15 GB GA USED * 3.44 MB (max) 3.23 MB (current) ********************************************************************************************************************************** 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: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Number of external orbitals: 240 ( 240 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 14 Number of N-2 electron functions: 105 Number of singly external CSFs: 3360 Number of doubly external CSFs: 5646480 Total number of CSFs: 5649841 Length of J-op integral file: 0.00 MB Length of K-op integral file: 4.73 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 242.80 Mwords without degradation in triples Integral transformation finished. Total CPU: 124.30 sec, npass= 1 Memory used: 148.81 MW Reference energy: -873.40820510 MP2 singlet pair energy: -0.50935714 MP2 triplet pair energy: -0.29086147 MP2 correlation energy: -0.80021861 MP2 total energy: -874.20842371 SCS-MP2 correlation energy: -0.79220904 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -874.20041414 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.25261043 -0.84011181 -874.24831691 -0.03989320 -0.01695650 0.65D-02 0.41D-02 1 1 236.16 111.89 2 1.26997249 -0.84133343 -874.24953853 -0.00122163 -0.01909178 0.14D-03 0.88D-03 2 2 348.53 112.96 3 1.27774946 -0.84182289 -874.25002799 -0.00048946 -0.00349210 0.27D-03 0.59D-04 3 3 460.98 113.29 4 1.28106077 -0.84173937 -874.24994447 0.00008352 -0.00115435 0.59D-04 0.10D-04 4 4 574.23 113.69 5 1.28351067 -0.84167024 -874.24987534 0.00006913 -0.00055241 0.99D-05 0.25D-05 5 5 686.64 113.78 6 1.28456260 -0.84165187 -874.24985696 0.00001838 -0.00011140 0.23D-05 0.37D-06 6 6 799.23 113.95 7 1.28497153 -0.84162914 -874.24983423 0.00002273 -0.00002650 0.24D-06 0.11D-06 6 1 912.49 114.11 8 1.28508763 -0.84162185 -874.24982695 0.00000729 -0.00002095 0.10D-06 0.17D-07 6 2 1025.63 114.27 9 1.28508763 -0.84162389 -874.24982899 -0.00000204 0.00000636 0.24D-07 0.55D-08 6 3 1138.54 114.31 10 1.28511872 -0.84162110 -874.24982620 0.00000279 -0.00000618 0.42D-08 0.15D-08 6 4 1251.15 114.34 11 1.28511031 -0.84162209 -874.24982719 -0.00000099 0.00000174 0.11D-08 0.24D-09 6 6 1364.90 114.45 12 1.28511033 -0.84162201 -874.24982711 0.00000008 0.00000029 0.16D-09 0.88D-10 6 2 1477.56 114.51 Norm of t1 vector: 0.12266668 S-energy: 0.00000010 T1 diagnostic: 0.01639202 D1 diagnostic: 0.07393577 CPU time for triples: 2108.50 sec for i = 1 - 13 / 14 (~ 81.0 % done) CPU time for triples: 469.19 sec for i = 14 - 14 / 14 ( 100.0 % done) Total CPU time for triples: 2595.63 sec RESULTS ======= Reference energy -873.408205096410 CCSD singlet pair energy -0.573197330871 CCSD triplet pair energy -0.268424786762 CCSD correlation energy -0.841622013123 Triples (T) contribution -0.031469712579 Total correlation energy -0.873091725701 CCSD total energy -874.249827109532 CCSD[T] energy -874.283359385591 CCSD-T energy -874.280605807674 !CCSD(T) total energy -874.281296822111 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 125.53 4.46 129.99 130.75 CCSD iterations 1352.17 14.51 1366.68 1374.46 Triples 2595.63 20.07 2615.70 2617.02 Program statistics: Available memory in ccsd: 499999116 Min. memory needed in ccsd: 14274879 Max. memory used in ccsd: 19386755 Max. memory used in cckext: 15118476 (12 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 875.33 500 610 700 702 900 950 970 1011 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 26 172.75 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 700 2100 701 702 1011 5100 BASIS EMBED MO BASIS BASIS GEOM RKS GEOM GEOM BASIS EMBED MO 9000 9001 5000 1800 2101 2102 POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) HF CPU TIMES * 23890.23 4073.62 26.86 75.64 39.86 0.88 234.15 147.93 1.46 3163.33 20.56 REAL TIME * 25303.73 SEC DISK USED * 26.75 GB SF USED * 1.39 GB GA USED * 3.44 MB (max) 3.23 MB (current) ********************************************************************************************************************************** SETTING FINAL(12) = -874.28129682 AU SETTING CORRECT(12) = -0.00135787 AU SETTING FINAL_CORRECT(12) = -874.28265470 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2102.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2102.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 68 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: 22 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 214 iter; Final gradient 0.97E-06 Iterative localization: IB/PM, 14 iter; Final gradient 0.54E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.545812 0.760571 1 CL1 - 2 F1 0.021198 0.006714 2 F1 - 3 C1 0.101432 0.120484 2 F1 - 1 CL1 0.021198 0.006714 3 C1 - 6 C2 0.958204 1.073913 3 C1 - 5 H2 0.937144 0.984907 3 C1 - 4 H1 0.929025 0.979876 3 C1 - 1 CL1 0.545812 0.760571 3 C1 - 2 F1 0.101432 0.120484 4 H1 - 3 C1 0.929025 0.979876 5 H2 - 3 C1 0.937144 0.984907 6 C2 - 3 C1 0.958204 1.073913 6 C2 - 13 C 0.956680 2.763139 6 C2 - 8 H4 0.943736 0.986180 6 C2 - 7 H3 0.937494 0.981825 7 H3 - 6 C2 0.937494 0.981825 8 H4 - 6 C2 0.943736 0.986180 13 C - 6 C2 0.956680 2.763139 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.616073 2 F1 0.146486 3 C1 3.518477 4 H1 0.982650 5 H2 0.984495 6 C2 3.863740 7 H3 0.995234 8 H4 0.999747 9 C 0.002582 10 C 0.011781 11 H 0.000040 12 H 0.000048 13 C 1.023130 14 H 0.001126 15 H 0.001205 16 H 0.010857 17 H 0.016531 18 C 0.000351 19 H 0.000038 20 H 0.000045 21 C 0.000013 22 H 0.000006 23 H 0.000006 24 C 0.000021 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.97876 11.64504 17.62380 -0.62380 2 F1 3.99802 5.92659 9.92462 -0.92462 3 C1 3.38818 2.38902 5.77720 0.22280 4 H1 0.86828 0.86828 0.13172 5 H2 0.87548 0.87548 0.12452 6 C2 3.30161 2.67076 5.97238 0.02762 7 H3 0.93096 0.93096 0.06904 8 H4 0.98409 0.98409 0.01591 9 C 0.00043 0.00086 0.00129 -0.00129 10 C 0.00081 0.00509 0.00590 -0.00590 11 H 0.00002 0.00002 -0.00002 12 H 0.00002 0.00002 -0.00002 13 C 0.33999 0.68081 1.02081 -1.02081 14 H 0.00056 0.00056 -0.00056 15 H 0.00060 0.00060 -0.00060 16 H 0.00544 0.00544 -0.00544 17 H 0.00830 0.00830 -0.00830 18 C 0.00002 0.00015 0.00018 -0.00018 19 H 0.00002 0.00002 -0.00002 20 H 0.00002 0.00002 -0.00002 21 C 0.00000 0.00000 0.00001 -0.00001 22 H 0.00000 0.00000 -0.00000 23 H 0.00000 0.00000 -0.00000 24 C 0.00001 0.00000 0.00001 -0.00001 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.97876 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.96453 1.68371 1.99680 2 F1 1s 2.00000 2 F1 2s 1.99802 2 F1 2p 1.99434 1.93898 1.99328 3 C1 1s 1.99998 3 C1 2s 1.38820 3 C1 2p 0.93565 0.46036 0.99301 4 H1 1s 0.86828 5 H2 1s 0.87548 6 C2 1s 1.99998 6 C2 2s 1.30163 6 C2 2p 0.85519 0.93835 0.87722 7 H3 1s 0.93096 8 H4 1s 0.98409 9 C 1s 0.00000 9 C 2s 0.00043 9 C 2p 0.00018 0.00001 0.00067 10 C 1s 0.00000 10 C 2s 0.00081 10 C 2p 0.00043 0.00045 0.00422 11 H 1s 0.00002 12 H 1s 0.00002 13 C 1s 0.00000 13 C 2s 0.33999 13 C 2p 0.38451 0.01192 0.28438 14 H 1s 0.00056 15 H 1s 0.00060 16 H 1s 0.00544 17 H 1s 0.00830 18 C 1s 0.00001 18 C 2s 0.00001 18 C 2p 0.00009 0.00000 0.00006 19 H 1s 0.00002 20 H 1s 0.00002 21 C 1s 0.00000 21 C 2s 0.00000 21 C 2p 0.00000 0.00000 0.00000 22 H 1s 0.00000 23 H 1s 0.00000 24 C 1s 0.00001 24 C 2s 0.00000 24 C 2p 0.00000 0.00000 0.00000 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -104.605286 CL1 1 2.000 2 1 -25.892407 F1 2 2.000 3 1 -11.151146 C1 3 2.000 4 1 -11.076276 C2 6 2.000 5 1 -10.333248 CL1 1 2.000 6 1 -7.800118 CL1 1 2.000 7 1 -7.799554 CL1 1 2.000 8 1 -7.799535 CL1 1 2.000 9 1 -1.116697 F1 2 2.000 10 1 -0.798087 CL1 1 2.000 11 1 -0.576789 C1 3 1.166 H1 4 0.828 12 1 -0.561470 C1 3 1.033 C2 6 0.914 (other: 0.052) 13 1 -0.561188 C1 3 1.135 H2 5 0.852 14 1 -0.544070 C 13 1.002 C2 6 0.967 (other: 0.031) 15 1 -0.520818 C2 6 1.073 H3 7 0.902 (other: 0.025) 16 1 -0.509862 C2 6 1.003 H4 8 0.969 (other: 0.028) 17 1 -0.329226 CL1 1 1.626 C1 3 0.350 (other: 0.024) 18 1 -0.299481 F1 2 1.934 C1 3 0.059 19 1 -0.279889 F1 2 1.994 20 1 -0.264909 F1 2 1.996 21 1 -0.261519 CL1 1 1.995 22 1 -0.255162 CL1 1 1.998 Localized orbitals saved to record 2102.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 875.33 500 610 700 702 900 950 970 1011 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 26 173.31 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 700 2100 701 702 1011 5100 BASIS EMBED MO BASIS BASIS GEOM RKS GEOM GEOM BASIS EMBED MO 9000 9001 5000 1800 2101 2102 POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) CPU TIMES * 23891.46 1.22 4073.62 26.86 75.64 39.86 0.88 234.15 147.93 1.46 3163.33 REAL TIME * 25305.85 SEC DISK USED * 26.75 GB SF USED * 1.39 GB GA USED * 3.44 MB (max) 3.23 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 13.00000000 SETTING BASIS = TZVP ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 6.00 3.600185270 -0.038110107 -0.737715064 10 C 6.00 1.315317413 0.238730991 1.009828067 11 H 1.00 3.389756707 -1.763619031 -1.866091320 12 H 1.00 3.609091549 1.530324782 -2.090766528 13 C 6.00 -1.209942505 0.325393831 -0.387365510 14 H 1.00 1.527616805 1.966879863 2.133837166 15 H 1.00 1.304041417 -1.331697559 2.364400761 16 H 1.00 -1.447900598 -1.413148534 -1.487526265 17 H 1.00 -1.224073877 1.912739209 -1.710908900 18 C 6.00 6.134791773 -0.113719939 0.647614812 19 H 1.00 6.129929508 -1.685526099 1.998901272 20 H 1.00 6.344381297 1.609228407 1.780344997 21 C 6.00 8.419854272 -0.378177661 -1.101508130 22 H 1.00 8.213685152 -2.098763849 -2.234330911 23 H 1.00 8.428176626 1.193120163 -2.448943328 24 C 6.00 10.942666994 -0.452099968 0.302354290 25 H 1.00 11.013471253 -2.040872089 1.621706268 26 H 1.00 12.534691334 -0.646103031 -0.999134107 27 H 1.00 11.235415806 1.274867825 1.398399222 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 24-25 2.066373572 24-26 2.065442019 24-27 2.066260902 ( 1.095362024) ( 1.528294406) ( 1.093477804) ( 1.092984847) ( 1.093418181) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 21-24-25 111.09865163 21-24-26 111.67960960 21-24-27 111.11349404 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 25-24-26 107.67980900 25-24-27 107.40220497 26-24-27 107.67081522 NUCLEAR CHARGE: 91 NUMBER OF PRIMITIVE AOS: 664 NUMBER OF SYMMETRY AOS: 613 NUMBER OF CONTRACTIONS: 418 ( 418A ) NUMBER OF CORE ORBITALS: 14 ( 14A ) NUMBER OF VALENCE ORBITALS: 57 ( 57A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 588.22817189 Eigenvalues of metric 1 0.576E-04 0.119E-03 0.280E-03 0.426E-03 0.440E-03 0.453E-03 0.509E-03 0.567E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5420.089 MB (compressed) written to integral file ( 23.0%) Node minimum: 1336.410 MB, node maximum: 1380.450 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 958563112. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 30 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2941859825. AND WROTE 358032429. INTEGRALS IN 1039 RECORDS. CPU TIME: 71.58 SEC, REAL TIME: 86.67 SEC SORT2 READ 1433313689. AND WROTE 3834383806. INTEGRALS IN 20436 RECORDS. CPU TIME: 21.69 SEC, REAL TIME: 54.22 SEC Node minimum: 958563112. Node maximum: 958628791. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 15.02 500 610 702 700 900 950 970 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 18 171.32 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 9001 1800 700 BASIS EMBED MO BASIS BASIS BASIS CHANGE-E GRID GEOM PROGRAMS * TOTAL INT IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CPU TIMES * 24037.21 145.74 1.22 4073.62 26.86 75.64 39.86 0.88 234.15 147.93 1.46 REAL TIME * 25503.20 SEC DISK USED * 27.30 GB SF USED * 1.39 GB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Warning: extending grid record 1800.2 from 2007 to 2211 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 107356 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 1.5 337274 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 46+ 46- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.82E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 46 Molecular orbital dump at record 2100.2 Initial occupancy: 46 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -874.60320520 1997.993778 5.95386 -2.76896 0.63223 0 start 2 0.000D+00 0.488D-02 -865.65746074 1885.743823 -53.36079 25.39018 1.05052 1 diag 3 0.131D+01 0.156D-01 -874.66894964 1955.316189 6.43852 -3.81492 0.34900 2 diag 4 0.131D+01 0.477D-02 -874.99353281 1967.211621 6.12637 -2.47564 0.40313 3 diag 5 0.341D-02 0.118D-02 -875.02295996 1966.626481 5.62075 -1.45998 0.43696 4 diag 6 0.310D-02 0.296D-03 -875.02378629 1966.119229 5.46966 -1.31317 0.40884 5 diag 7 0.666D-03 0.212D-03 -875.02453894 1966.218558 5.44384 -1.37126 0.41161 6 diag 8 0.200D-03 0.502D-04 -875.02458211 1966.254570 5.45044 -1.33270 0.41720 7 diag 9 0.536D-04 0.178D-04 -875.02458638 1966.222167 5.44481 -1.33589 0.41638 8 diag 10 0.194D-04 0.490D-05 -875.02458671 1966.223570 5.44375 -1.33435 0.41575 9 orth 11 0.416D-05 0.158D-05 -875.02458666 1966.218645 5.44373 -1.33284 0.41589 0 orth Final occupancy: 46 !RKS STATE 1.1 Energy -875.024586658476 Nuclear energy 588.22817189 One-electron energy -2380.91095776 Two-electron energy 983.10932259 SCF exchange energy -85.31723647 Factor= 0.2700 Density functional -65.45112337 XC-M06=-65.45112337 Virial quotient -1.00322256 !RKS STATE 1.1 Dipole moment 5.44372584 -1.33283809 0.41588625 Dipole moment /Debye 13.83566472 -3.38751464 1.05700818 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.492857 -24.403150 -10.158870 -10.157930 -10.147023 -10.141851 -10.134517 -10.120385 -10.097726 -10.089329 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -9.363546 -7.071549 -7.066772 -7.066703 -0.829586 -0.733727 -0.693631 -0.660246 -0.626864 -0.592907 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.543834 -0.508251 -0.482687 -0.447415 -0.407762 -0.368921 -0.366853 -0.339580 -0.331324 -0.320301 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.299211 -0.294639 -0.276447 -0.271036 -0.265127 -0.246891 -0.244423 -0.218743 -0.215366 -0.207749 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 -0.169853 -0.126834 -0.125890 -0.088087 -0.086927 -0.082095 0.104963 0.135451 HOMO 46.1 -0.082095 = -2.2339eV LUMO 47.1 0.104963 = 2.8562eV LUMO-HOMO 0.187058 = 5.0901eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 15.02 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 20 175.51 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 9001 1800 700 1800(1) 2100 BASIS EMBED MO BASIS BASIS BASIS CHANGE-E GRID GEOM GRID RKS PROGRAMS * TOTAL KS INT IBBA CCSD(T) HF KS INT IBBA KS INT CPU TIMES * 24284.81 247.60 145.74 1.22 4073.62 26.86 75.64 39.86 0.88 234.15 147.93 REAL TIME * 25761.24 SEC DISK USED * 27.30 GB SF USED * 1.39 GB GA USED * 3.44 MB (max) 3.44 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(13) = -875.02458666 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RKS/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RKS/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Number of core orbitals: 14 ( 14 ) Number of closed-shell orbitals: 32 ( 32 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 71 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: 46 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 24 iter; Final gradient 0.81E-06 Iterative localization: IB/PM, 16 iter; Final gradient 0.55E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.588945 0.635487 1 CL1 - 2 F1 0.058359 0.020172 2 F1 - 3 C1 0.201662 0.185484 2 F1 - 1 CL1 0.058359 0.020172 3 C1 - 6 C2 0.968034 1.063601 3 C1 - 5 H2 0.931285 0.977753 3 C1 - 4 H1 0.922334 0.971094 3 C1 - 1 CL1 0.588945 0.635487 3 C1 - 2 F1 0.201662 0.185484 4 H1 - 3 C1 0.922334 0.971094 5 H2 - 3 C1 0.931285 0.977753 6 C2 - 3 C1 0.968034 1.063601 6 C2 - 13 C 0.957186 1.022628 6 C2 - 8 H4 0.927205 0.959218 6 C2 - 7 H3 0.918453 0.956513 7 H3 - 6 C2 0.918453 0.956513 8 H4 - 6 C2 0.927205 0.959218 9 C - 10 C 0.957527 1.021693 9 C - 18 C 0.957309 1.021457 9 C - 12 H 0.936362 0.964327 9 C - 11 H 0.936351 0.963887 10 C - 13 C 0.957951 1.023406 10 C - 9 C 0.957527 1.021693 10 C - 15 H 0.936127 0.962840 10 C - 14 H 0.936072 0.963392 11 H - 9 C 0.936351 0.963887 12 H - 9 C 0.936362 0.964327 13 C - 10 C 0.957951 1.023406 13 C - 6 C2 0.957186 1.022628 13 C - 16 H 0.934137 0.960548 13 C - 17 H 0.932540 0.961969 14 H - 10 C 0.936072 0.963392 15 H - 10 C 0.936127 0.962840 16 H - 13 C 0.934137 0.960548 17 H - 13 C 0.932540 0.961969 18 C - 9 C 0.957309 1.021457 18 C - 21 C 0.956420 1.019462 18 C - 19 H 0.936236 0.963706 18 C - 20 H 0.936232 0.963871 19 H - 18 C 0.936236 0.963706 20 H - 18 C 0.936232 0.963871 21 C - 24 C 0.969470 1.033663 21 C - 18 C 0.956420 1.019462 21 C - 22 H 0.938518 0.967236 21 C - 23 H 0.938498 0.967372 22 H - 21 C 0.938518 0.967236 23 H - 21 C 0.938498 0.967372 24 C - 21 C 0.969470 1.033663 24 C - 26 H 0.956106 0.984936 24 C - 25 H 0.952869 0.979792 24 C - 27 H 0.952847 0.979861 25 H - 24 C 0.952869 0.979792 26 H - 24 C 0.956106 0.984936 27 H - 24 C 0.952847 0.979861 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.708668 2 F1 0.305529 3 C1 3.663703 4 H1 0.983437 5 H2 0.985261 6 C2 3.869777 7 H3 0.993324 8 H4 0.998946 9 C 3.875267 10 C 3.874935 11 H 0.999253 12 H 0.999002 13 C 3.873935 14 H 0.999185 15 H 0.999555 16 H 0.999054 17 H 0.996580 18 C 3.874915 19 H 0.999328 20 H 0.999228 21 C 3.876632 22 H 0.998959 23 H 0.998869 24 C 3.876012 25 H 0.998795 26 H 0.998578 27 H 0.998758 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.98122 11.56663 17.54785 -0.54785 2 F1 3.99796 5.83883 9.83679 -0.83679 3 C1 3.38952 2.51724 5.90676 0.09324 4 H1 0.87130 0.87130 0.12870 5 H2 0.87860 0.87860 0.12140 6 C2 3.31265 2.73483 6.04748 -0.04748 7 H3 0.91829 0.91829 0.08171 8 H4 0.96754 0.96754 0.03246 9 C 3.31720 2.74526 6.06246 -0.06246 10 C 3.31692 2.74312 6.06005 -0.06005 11 H 0.97267 0.97267 0.02733 12 H 0.96842 0.96842 0.03158 13 C 3.31744 2.75488 6.07232 -0.07232 14 H 0.97145 0.97145 0.02855 15 H 0.97891 0.97891 0.02109 16 H 0.96924 0.96924 0.03076 17 H 0.94152 0.94152 0.05848 18 C 3.31951 2.74678 6.06629 -0.06629 19 H 0.97408 0.97408 0.02592 20 H 0.97222 0.97222 0.02778 21 C 3.31703 2.74829 6.06531 -0.06531 22 H 0.96773 0.96773 0.03227 23 H 0.96636 0.96636 0.03364 24 C 3.32999 2.79403 6.12403 -0.12403 25 H 0.96528 0.96528 0.03472 26 H 0.96230 0.96230 0.03770 27 H 0.96475 0.96475 0.03525 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.98122 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.95689 1.61402 1.99573 2 F1 1s 2.00000 2 F1 2s 1.99797 2 F1 2p 1.98802 1.86314 1.98767 3 C1 1s 1.99998 3 C1 2s 1.38954 3 C1 2p 0.93086 0.60080 0.98557 4 H1 1s 0.87130 5 H2 1s 0.87860 6 C2 1s 1.99999 6 C2 2s 1.31266 6 C2 2p 0.87499 0.95909 0.90075 7 H3 1s 0.91829 8 H4 1s 0.96754 9 C 1s 1.99999 9 C 2s 1.31721 9 C 2p 0.90090 0.93689 0.90747 10 C 1s 1.99999 10 C 2s 1.31693 10 C 2p 0.91113 0.93200 0.89999 11 H 1s 0.97267 12 H 1s 0.96842 13 C 1s 1.99999 13 C 2s 1.31745 13 C 2p 0.89112 0.94851 0.91524 14 H 1s 0.97145 15 H 1s 0.97891 16 H 1s 0.96924 17 H 1s 0.94152 18 C 1s 1.99999 18 C 2s 1.31952 18 C 2p 0.90944 0.93444 0.90289 19 H 1s 0.97408 20 H 1s 0.97222 21 C 1s 1.99999 21 C 2s 1.31704 21 C 2p 0.89881 0.93800 0.91148 22 H 1s 0.96773 23 H 1s 0.96636 24 C 1s 1.99999 24 C 2s 1.33000 24 C 2p 0.92144 0.94245 0.93014 25 H 1s 0.96528 26 H 1s 0.96230 27 H 1s 0.96475 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -101.492797 CL1 1 2.000 2 1 -24.400143 F1 2 2.000 3 1 -10.157251 C 24 2.000 4 1 -10.156369 C 21 2.000 5 1 -10.145448 C 18 2.000 6 1 -10.140338 C1 3 2.000 7 1 -10.132951 C 9 2.000 8 1 -10.118824 C 10 2.000 9 1 -10.096122 C 13 2.000 10 1 -10.087797 C2 6 2.000 11 1 -9.363351 CL1 1 2.000 12 1 -7.071538 CL1 1 2.000 13 1 -7.066759 CL1 1 2.000 14 1 -7.066700 CL1 1 2.000 15 1 -0.807140 F1 2 2.000 16 1 -0.579073 CL1 1 2.000 17 1 -0.436276 C 24 0.999 C 21 0.972 (other: 0.029) 18 1 -0.429626 C 21 1.000 C 18 0.966 (other: 0.034) 19 1 -0.419879 C 18 1.016 C 9 0.950 (other: 0.034) 20 1 -0.415479 C 24 1.037 H 26 0.949 21 1 -0.413965 C 24 1.034 H 27 0.951 22 1 -0.413956 C 24 1.034 H 25 0.951 23 1 -0.406993 C 21 1.029 H 23 0.949 (other: 0.022) 24 1 -0.406720 C 21 1.027 H 22 0.950 (other: 0.023) 25 1 -0.406596 C 9 1.020 C 10 0.947 (other: 0.034) 26 1 -0.396435 C 18 1.022 H 20 0.954 (other: 0.024) 27 1 -0.396185 C 18 1.020 H 19 0.957 (other: 0.024) 28 1 -0.390052 C 10 1.033 C 13 0.932 (other: 0.035) 29 1 -0.384591 C 9 1.027 H 12 0.950 (other: 0.023) 30 1 -0.383886 C 9 1.021 H 11 0.955 (other: 0.024) 31 1 -0.382753 C1 3 1.171 H1 4 0.821 32 1 -0.376493 C1 3 1.001 C2 6 0.941 H1 4 0.024 (other: 0.035) 33 1 -0.369188 C 10 1.023 H 14 0.953 (other: 0.024) 34 1 -0.369019 C 13 1.007 C2 6 0.954 (other: 0.039) 35 1 -0.367968 C 10 1.013 H 15 0.963 (other: 0.025) 36 1 -0.367802 C1 3 1.133 H2 5 0.849 37 1 -0.351581 C 13 1.063 H 17 0.916 (other: 0.021) 38 1 -0.349578 C2 6 1.089 H3 7 0.879 C1 3 0.022 39 1 -0.347763 C 13 1.025 H 16 0.951 (other: 0.024) 40 1 -0.342362 C2 6 1.023 H4 8 0.944 (other: 0.033) 41 1 -0.203585 CL1 1 1.543 C1 3 0.425 (other: 0.032) 42 1 -0.134310 CL1 1 1.993 43 1 -0.132715 CL1 1 1.998 44 1 -0.114987 F1 2 1.852 C1 3 0.127 (other: 0.021) 45 1 -0.098827 F1 2 1.987 46 1 -0.093242 F1 2 1.993 Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 15.02 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 20 176.92 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 9001 1800 700 1800(1) 2100 BASIS EMBED MO BASIS BASIS BASIS CHANGE-E GRID GEOM GRID RKS PROGRAMS * TOTAL IBBA KS INT IBBA CCSD(T) HF KS INT IBBA KS CPU TIMES * 24285.70 0.89 247.60 145.74 1.22 4073.62 26.86 75.64 39.86 0.88 234.15 REAL TIME * 25763.11 SEC DISK USED * 27.30 GB SF USED * 1.39 GB GA USED * 3.44 MB (max) 3.44 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=RKS/LOCAL(IBO) (state 1.1) Mulliken population on active atoms 1- 10 2.000004 1.999921 0.000000 0.000000 0.000000 2.001094 0.000021 0.000391 0.003427 2.010018 11- 20 2.000190 2.000038 2.000037 2.000003 2.003538 2.001016 0.000019 0.000032 0.000434 0.000000 21- 30 0.000001 0.000001 0.000004 0.000006 0.001056 0.000007 0.000009 0.009186 0.000218 0.000072 31- 40 1.988787 2.006542 0.003704 0.910054 0.001588 1.997470 0.042043 2.028128 0.031821 2.058115 41- 46 1.994564 1.991880 1.997416 2.001828 1.994639 1.990903 Total population of LMOs on active atoms = 43.0702 Atoms in active region: C1 H1 H2 F1 CL1 C2 H3 H4 MOs in active region: 34.1 31.1 46.1 42.1 41.1 45.1 43.1 36.1 2.1 14.1 1.1 13.1 12.1 11.1 16.1 6.1 44.1 15.1 32.1 10.1 38.1 40.1 Total number of electrons: 92.0000 Number of frozen electrons: 48.0000 Number of active electrons: 44.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: XC-M06 Factor: 1.0000 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 : 0.000050000 Number of functions on active atoms =154 Number of functions on enviorment atoms =264 Mulliken net orbital population of ALL AOs = 26.76230582 Mulliken net orbital population of active AOs = 25.44346720 Mulliken net opbital population on environment AOs = 1.31883861 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 156 157 158 159 160 162 161-180 163 164 165 166 167 168 176 177 186 187 188 189 190 191 192 193 194 195 196 197 181-200 198 199 205 207 208 209 218 219 224 225 229 230 231 232 233 234 235 236 237 238 201-220 239 240 241 242 243 244 245 246 247 248 249 250 251 252 259 260 261 262 266 267 221-240 268 272 273 274 275 278 279 280 281 282 286 287 288 289 292 294 295 296 297 317 241-250 323 330 331 338 339 340 360 366 374 381 Keeping basis centres : 1 [CL] 2 [F] 3 [C] 4 [H] 5 [H] 6 [C] 7 [H] 8 [H] 9 [C] 10 [C] 11 [H] 12 [H] 13 [C] 14 [H] 15 [H] 16 [H] 17 [H] 18 [C] 19 [H] 20 [H] 21 [C] 22 [H] 23 [H] 24 [C] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 156 157 158 159 160 161 161-180 162 163 164 165 166 167 168 174 175 176 177 178 186 187 188 189 190 191 192 193 181-200 194 195 196 197 198 199 205 206 207 208 209 218 219 224 225 229 230 231 232 233 201-220 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 221-240 254 255 256 257 258 259 260 261 262 266 267 268 272 273 274 275 276 277 278 279 241-260 280 281 282 283 286 287 288 289 290 291 292 293 294 295 296 297 317 323 330 331 261-269 338 339 340 360 366 374 381 382 383 Number of functions is being trimmed from 418 to 269 Trimmed basis set is: Basis set: RE-BASIS Basis size: 269 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 6.206714 0.655953 9 s 2.576490 0.375856 9 s 0.576963 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 34.697232 0.011327 9 p 7.958262 0.076170 9 p 2.378083 0.301923 9 p 0.814332 0.727850 9 p 0.288875 1.000000 9 p 0.100568 1.000000 9 d 0.318000 0.577350 10 s 13575.349682 0.000606 10 s 2035.233368 0.004698 10 s 463.225624 0.024332 10 s 131.200196 0.097400 10 s 42.853016 0.301956 10 s 15.584186 0.662336 10 s 6.206714 0.655953 10 s 2.576490 0.375856 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 10 d 0.318000 0.577350 11 s 0.327230 1.000000 11 s 0.103072 1.000000 12 s 0.327230 1.000000 12 s 0.103072 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 34.061341 0.025439 14 s 5.123575 0.190086 14 s 1.164663 0.852441 14 s 0.327230 1.000000 14 s 0.103072 1.000000 15 s 34.061341 0.025439 15 s 5.123575 0.190086 15 s 1.164663 0.852441 15 s 0.327230 1.000000 15 s 0.103072 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 16 p 0.800000 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 17 p 0.800000 1.000000 18 s 0.576963 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 34.697232 0.011327 18 p 7.958262 0.076170 18 p 2.378083 0.301923 18 p 0.814332 0.727850 18 p 0.288875 1.000000 18 p 0.100568 1.000000 19 s 0.103072 1.000000 20 s 0.103072 1.000000 21 s 0.229728 1.000000 21 s 0.095164 1.000000 21 p 0.100568 1.000000 22 s 0.103072 1.000000 23 s 0.103072 1.000000 24 s 0.095164 1.000000 24 p 0.100568 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 418 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 13575.349682 0.000606 9 s 2035.233368 0.004698 9 s 463.225624 0.024332 9 s 131.200196 0.097400 9 s 42.853016 0.301956 9 s 15.584186 0.662336 9 s 6.206714 0.655953 9 s 2.576490 0.375856 9 s 0.576963 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 34.697232 0.011327 9 p 7.958262 0.076170 9 p 2.378083 0.301923 9 p 0.814332 0.727850 9 p 0.288875 1.000000 9 p 0.100568 1.000000 9 d 1.097000 0.577350 9 d 0.318000 0.577350 9 f 0.761000 0.258199 10 s 13575.349682 0.000606 10 s 2035.233368 0.004698 10 s 463.225624 0.024332 10 s 131.200196 0.097400 10 s 42.853016 0.301956 10 s 15.584186 0.662336 10 s 6.206714 0.655953 10 s 2.576490 0.375856 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 10 d 1.097000 0.577350 10 d 0.318000 0.577350 10 f 0.761000 0.258199 11 s 34.061341 0.025439 11 s 5.123575 0.190086 11 s 1.164663 0.852441 11 s 0.327230 1.000000 11 s 0.103072 1.000000 11 p 0.800000 1.000000 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 34.061341 0.025439 14 s 5.123575 0.190086 14 s 1.164663 0.852441 14 s 0.327230 1.000000 14 s 0.103072 1.000000 14 p 0.800000 1.000000 15 s 34.061341 0.025439 15 s 5.123575 0.190086 15 s 1.164663 0.852441 15 s 0.327230 1.000000 15 s 0.103072 1.000000 15 p 0.800000 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 16 p 0.800000 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 17 p 0.800000 1.000000 18 s 13575.349682 0.000606 18 s 2035.233368 0.004698 18 s 463.225624 0.024332 18 s 131.200196 0.097400 18 s 42.853016 0.301956 18 s 15.584186 0.662336 18 s 6.206714 0.655953 18 s 2.576490 0.375856 18 s 0.576963 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 34.697232 0.011327 18 p 7.958262 0.076170 18 p 2.378083 0.301923 18 p 0.814332 0.727850 18 p 0.288875 1.000000 18 p 0.100568 1.000000 18 d 1.097000 0.577350 18 d 0.318000 0.577350 18 f 0.761000 0.258199 19 s 34.061341 0.025439 19 s 5.123575 0.190086 19 s 1.164663 0.852441 19 s 0.327230 1.000000 19 s 0.103072 1.000000 19 p 0.800000 1.000000 20 s 34.061341 0.025439 20 s 5.123575 0.190086 20 s 1.164663 0.852441 20 s 0.327230 1.000000 20 s 0.103072 1.000000 20 p 0.800000 1.000000 21 s 13575.349682 0.000606 21 s 2035.233368 0.004698 21 s 463.225624 0.024332 21 s 131.200196 0.097400 21 s 42.853016 0.301956 21 s 15.584186 0.662336 21 s 6.206714 0.655953 21 s 2.576490 0.375856 21 s 0.576963 1.000000 21 s 0.229728 1.000000 21 s 0.095164 1.000000 21 p 34.697232 0.011327 21 p 7.958262 0.076170 21 p 2.378083 0.301923 21 p 0.814332 0.727850 21 p 0.288875 1.000000 21 p 0.100568 1.000000 21 d 1.097000 0.577350 21 d 0.318000 0.577350 21 f 0.761000 0.258199 22 s 34.061341 0.025439 22 s 5.123575 0.190086 22 s 1.164663 0.852441 22 s 0.327230 1.000000 22 s 0.103072 1.000000 22 p 0.800000 1.000000 23 s 34.061341 0.025439 23 s 5.123575 0.190086 23 s 1.164663 0.852441 23 s 0.327230 1.000000 23 s 0.103072 1.000000 23 p 0.800000 1.000000 24 s 13575.349682 0.000606 24 s 2035.233368 0.004698 24 s 463.225624 0.024332 24 s 131.200196 0.097400 24 s 42.853016 0.301956 24 s 15.584186 0.662336 24 s 6.206714 0.655953 24 s 2.576490 0.375856 24 s 0.576963 1.000000 24 s 0.229728 1.000000 24 s 0.095164 1.000000 24 p 34.697232 0.011327 24 p 7.958262 0.076170 24 p 2.378083 0.301923 24 p 0.814332 0.727850 24 p 0.288875 1.000000 24 p 0.100568 1.000000 24 d 1.097000 0.577350 24 d 0.318000 0.577350 24 f 0.761000 0.258199 25 s 34.061341 0.025439 25 s 5.123575 0.190086 25 s 1.164663 0.852441 25 s 0.327230 1.000000 25 s 0.103072 1.000000 25 p 0.800000 1.000000 26 s 34.061341 0.025439 26 s 5.123575 0.190086 26 s 1.164663 0.852441 26 s 0.327230 1.000000 26 s 0.103072 1.000000 26 p 0.800000 1.000000 27 s 34.061341 0.025439 27 s 5.123575 0.190086 27 s 1.164663 0.852441 27 s 0.327230 1.000000 27 s 0.103072 1.000000 27 p 0.800000 1.000000 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 H 0.00 3.389756707 -1.763619031 -1.866091320 12 H 0.00 3.609091549 1.530324782 -2.090766528 13 C 0.00 -1.209942505 0.325393831 -0.387365510 14 H 0.00 1.527616805 1.966879863 2.133837166 15 H 0.00 1.304041417 -1.331697559 2.364400761 16 H 0.00 -1.447900598 -1.413148534 -1.487526265 17 H 0.00 -1.224073877 1.912739209 -1.710908900 18 C 0.00 6.134791773 -0.113719939 0.647614812 19 H 0.00 6.129929508 -1.685526099 1.998901272 20 H 0.00 6.344381297 1.609228407 1.780344997 21 C 0.00 8.419854272 -0.378177661 -1.101508130 22 H 0.00 8.213685152 -2.098763849 -2.234330911 23 H 0.00 8.428176626 1.193120163 -2.448943328 24 C 0.00 10.942666994 -0.452099968 0.302354290 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 ( 1.095362024) ( 1.528294406) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 433 NUMBER OF SYMMETRY AOS: 405 NUMBER OF CONTRACTIONS: 269 ( 269A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.708E-04 0.159E-03 0.394E-03 0.513E-03 0.597E-03 0.656E-03 0.802E-03 0.110E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1618.739 MB (compressed) written to integral file ( 29.4%) Node minimum: 396.100 MB, node maximum: 411.566 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 164838324. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 688408773. AND WROTE 105301422. INTEGRALS IN 306 RECORDS. CPU TIME: 17.74 SEC, REAL TIME: 20.60 SEC SORT2 READ 421072723. AND WROTE 659407770. INTEGRALS IN 6280 RECORDS. CPU TIME: 8.37 SEC, REAL TIME: 15.89 SEC Node minimum: 164838324. Node maximum: 164865561. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Use fine grid record 1800.2 for energy threshold 1.0D-06 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 101046 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.3 Created sensible starting orbitals ekern(old,new): -86.901563167720951 139.01966210987209 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 CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 H 0.00 3.389756707 -1.763619031 -1.866091320 12 H 0.00 3.609091549 1.530324782 -2.090766528 13 C 0.00 -1.209942505 0.325393831 -0.387365510 14 H 0.00 1.527616805 1.966879863 2.133837166 15 H 0.00 1.304041417 -1.331697559 2.364400761 16 H 0.00 -1.447900598 -1.413148534 -1.487526265 17 H 0.00 -1.224073877 1.912739209 -1.710908900 18 C 0.00 6.134791773 -0.113719939 0.647614812 19 H 0.00 6.129929508 -1.685526099 1.998901272 20 H 0.00 6.344381297 1.609228407 1.780344997 21 C 0.00 8.419854272 -0.378177661 -1.101508130 22 H 0.00 8.213685152 -2.098763849 -2.234330911 23 H 0.00 8.428176626 1.193120163 -2.448943328 24 C 0.00 10.942666994 -0.452099968 0.302354290 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 ( 1.095362024) ( 1.528294406) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 433 NUMBER OF SYMMETRY AOS: 405 NUMBER OF CONTRACTIONS: 269 ( 269A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.708E-04 0.159E-03 0.394E-03 0.513E-03 0.597E-03 0.656E-03 0.802E-03 0.110E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1618.477 MB (compressed) written to integral file ( 29.4%) Node minimum: 388.497 MB, node maximum: 419.430 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 164838324. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 688408773. AND WROTE 105301422. INTEGRALS IN 306 RECORDS. CPU TIME: 17.84 SEC, REAL TIME: 20.77 SEC SORT2 READ 421072723. AND WROTE 659407770. INTEGRALS IN 6076 RECORDS. CPU TIME: 4.30 SEC, REAL TIME: 10.11 SEC Node minimum: 164838324. Node maximum: 164865561. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 10.17 500 610 700 702 900 950 970 1012 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 24 184.79 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 700 2100 701 702 1012 BASIS EMBED MO BASIS BASIS BASIS GEOM RKS GEOM GEOM BASIS 5100 9000 9001 5000 EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA KS INT IBBA CCSD(T) HF KS INT IBBA CPU TIMES * 24424.97 37.86 0.89 247.60 145.74 1.22 4073.62 26.86 75.64 39.86 0.88 REAL TIME * 25928.49 SEC DISK USED * 27.30 GB SF USED * 1.39 GB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 101046 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.4 218479 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 22+ 22- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 22 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 -767.39780426 617.932363 -269.43919 20.90251 5.74329 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 101046 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.3 2 0.000D+00 0.726D-01 -855.78686480 1009.256568 12.22536 -12.88307 2.47341 1 diag 3 0.770D+01 0.642D-01 -872.99637183 907.394291 8.64621 0.09169 0.15995 2 diag 4 0.314D-01 0.189D-01 -872.90344598 857.926854 6.65694 -7.43689 0.36389 3 diag 5 0.370D-01 0.204D-01 -874.90028082 868.704926 8.01907 -0.82972 0.48321 4 diag 6 0.296D-01 0.445D-02 -874.99436260 874.707059 7.65441 -1.41343 0.32931 5 diag 7 0.690D-02 0.254D-02 -875.01850016 873.465857 7.69337 -2.20654 0.40771 6 diag 8 0.337D-02 0.112D-02 -875.02360219 873.326271 7.77473 -1.82976 0.39301 7 orth 9 0.151D-02 0.219D-03 -875.02379657 873.147013 7.72655 -1.87114 0.39378 8 diag 10 0.174D-03 0.695D-04 -875.02382108 873.203002 7.73583 -1.85186 0.39300 9 diag 11 0.957D-04 0.141D-04 -875.02382218 873.207982 7.73803 -1.85655 0.39244 9 diag 12 0.194D-04 0.591D-05 -875.02382235 873.205626 7.73670 -1.85684 0.39320 9 diag 13 0.804D-05 0.258D-05 -875.02382239 873.206590 7.73745 -1.85623 0.39244 0 orth Final occupancy: 22 !RKS STATE 1.1 Energy -875.023822386834 Nuclear energy -86.90156317 One-electron energy -1186.64248875 Two-electron energy 436.60329512 Projector correction 0.2309E-07 SCF exchange energy -49.89527934 Factor= 0.2700 Density functional -38.08306561 XC-M06=-38.08306561 Virial quotient -1.36978632 !RKS STATE 1.1 Dipole moment 7.73745073 -1.85623004 0.39244246 Dipole moment /Debye 19.66535002 -4.71775715 0.99742391 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.492589 -24.402587 -10.141502 -10.088541 -9.363287 -7.071285 -7.066513 -7.066444 -0.829122 -0.648401 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.593423 -0.470989 -0.329831 -0.280979 -0.268088 -0.238546 -0.171658 -0.127000 -0.126043 -0.088073 21.1 22.1 23.1 24.1 -0.086708 -0.081769 0.151817 0.156496 HOMO 22.1 -0.081769 = -2.2251eV LUMO 23.1 0.151817 = 4.1312eV LUMO-HOMO 0.233587 = 6.3562eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 10.17 500 610 700 702 900 950 970 1012 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 26 186.37 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 700 2100 701 702 1012 BASIS EMBED MO BASIS BASIS BASIS GEOM RKS GEOM GEOM BASIS 5100 9000 9001 5000 1800 2101 EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS PROGRAMS * TOTAL KS INT IBBA KS INT IBBA CCSD(T) HF KS INT CPU TIMES * 24500.88 75.91 37.86 0.89 247.60 145.74 1.22 4073.62 26.86 75.64 39.86 REAL TIME * 26007.12 SEC DISK USED * 27.30 GB SF USED * 1.39 GB GA USED * 3.44 MB (max) 3.23 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(13) = -875.02382239 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 22+ 22- 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 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -873.36431070 800.359482 7.73745 -1.85623 0.39244 0 start 2 0.000D+00 0.480D-02 -873.40583307 799.217745 7.85419 -1.99424 0.39204 1 diag 3 0.407D-02 0.630D-03 -873.40817408 799.777902 7.88204 -2.00645 0.40947 2 diag 4 0.764D-03 0.236D-03 -873.40857083 799.675900 7.89519 -1.98816 0.41250 3 diag 5 0.184D-03 0.101D-03 -873.40865436 799.622361 7.89952 -1.98666 0.41518 4 diag 6 0.914D-04 0.284D-04 -873.40866400 799.666027 7.90130 -1.98659 0.41707 5 diag 7 0.365D-04 0.106D-04 -873.40866544 799.657838 7.90240 -1.98428 0.41773 6 diag 8 0.210D-04 0.328D-05 -873.40866558 799.656547 7.90254 -1.98431 0.41791 7 orth 9 0.693D-05 0.945D-06 -873.40866561 799.657408 7.90263 -1.98407 0.41796 8 diag 10 0.204D-05 0.215D-06 -873.40866559 799.657358 7.90265 -1.98405 0.41797 0 orth Final occupancy: 22 !RHF STATE 1.1 Energy -873.408665590725 Nuclear energy -86.90156317 One-electron energy -1186.33578161 Two-electron energy 399.82867915 Projector correction 0.3708E-07 Virial quotient -1.36783742 !RHF STATE 1.1 Dipole moment 7.90264683 -1.98405309 0.41796551 Dipole moment /Debye 20.08520913 -5.04262966 1.06229279 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -104.605511 -25.896688 -11.152976 -11.077926 -10.333688 -7.800243 -7.799671 -7.799651 -1.161259 -0.909137 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.832792 -0.690971 -0.498851 -0.431045 -0.418605 -0.385429 -0.296479 -0.264288 -0.259237 -0.248315 21.1 22.1 23.1 24.1 -0.246996 -0.229454 0.211553 0.236409 HOMO 22.1 -0.229454 = -6.2438eV LUMO 23.1 0.211553 = 5.7566eV LUMO-HOMO 0.441007 = 12.0004eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 10.17 500 610 700 702 900 950 970 1012 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 27 189.39 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 700 2100 701 702 1012 BASIS EMBED MO BASIS BASIS BASIS GEOM RKS GEOM GEOM BASIS 5100 9000 9001 5000 1800 2101 2102 EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL HF KS INT IBBA KS INT IBBA CCSD(T) HF KS CPU TIMES * 24529.58 28.69 75.91 37.86 0.89 247.60 145.74 1.22 4073.62 26.86 75.64 REAL TIME * 26038.48 SEC DISK USED * 27.30 GB SF USED * 1.39 GB GA USED * 3.44 MB (max) 3.23 MB (current) ********************************************************************************************************************************** 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: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Number of external orbitals: 247 ( 247 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 14 Number of N-2 electron functions: 105 Number of singly external CSFs: 3458 Number of doubly external CSFs: 5980611 Total number of CSFs: 5984070 Length of J-op integral file: 0.00 MB Length of K-op integral file: 4.97 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 264.07 Mwords without degradation in triples Integral transformation finished. Total CPU: 135.94 sec, npass= 1 Memory used: 160.63 MW Reference energy: -873.40866563 MP2 singlet pair energy: -0.50940860 MP2 triplet pair energy: -0.29092853 MP2 correlation energy: -0.80033713 MP2 total energy: -874.20900276 SCS-MP2 correlation energy: -0.79231252 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -874.20097815 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.25267496 -0.84021137 -874.24887701 -0.03987425 -0.01693079 0.65D-02 0.41D-02 1 1 255.75 120.07 2 1.27004273 -0.84143161 -874.25009725 -0.00122024 -0.01909417 0.14D-03 0.88D-03 2 2 376.99 121.81 3 1.27782641 -0.84192158 -874.25058721 -0.00048996 -0.00349384 0.27D-03 0.59D-04 3 3 498.26 122.30 4 1.28114151 -0.84183805 -874.25050368 0.00008353 -0.00115516 0.60D-04 0.10D-04 4 4 619.97 122.79 5 1.28359522 -0.84176888 -874.25043451 0.00006917 -0.00055304 0.99D-05 0.25D-05 5 5 742.28 123.10 6 1.28464905 -0.84175049 -874.25041612 0.00001839 -0.00011158 0.24D-05 0.37D-06 6 6 862.32 122.90 7 1.28505859 -0.84172774 -874.25039338 0.00002275 -0.00002653 0.24D-06 0.11D-06 6 1 982.85 122.85 8 1.28517492 -0.84172045 -874.25038608 0.00000729 -0.00002097 0.10D-06 0.17D-07 6 2 1104.48 122.94 9 1.28517492 -0.84172249 -874.25038812 -0.00000204 0.00000637 0.24D-07 0.55D-08 6 3 1225.87 123.06 10 1.28520607 -0.84171970 -874.25038533 0.00000279 -0.00000618 0.43D-08 0.15D-08 6 4 1347.46 123.12 11 1.28519768 -0.84172068 -874.25038632 -0.00000098 0.00000173 0.11D-08 0.24D-09 6 6 1468.75 123.19 12 1.28519767 -0.84172061 -874.25038624 0.00000007 0.00000029 0.16D-09 0.88D-10 6 2 1590.75 123.28 Norm of t1 vector: 0.12273683 S-energy: 0.00000010 T1 diagnostic: 0.01640140 D1 diagnostic: 0.07397301 CPU time for triples: 2369.11 sec for i = 1 - 13 / 14 (~ 81.0 % done) CPU time for triples: 556.60 sec for i = 14 - 14 / 14 ( 100.0 % done) Total CPU time for triples: 2937.11 sec RESULTS ======= Reference energy -873.408665632745 CCSD singlet pair energy -0.573239057787 CCSD triplet pair energy -0.268481653907 CCSD correlation energy -0.841720610235 Triples (T) contribution -0.031487640384 Total correlation energy -0.873208250619 CCSD total energy -874.250386242980 CCSD[T] energy -874.283937997635 CCSD-T energy -874.281182537444 !CCSD(T) total energy -874.281873883364 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 137.27 5.49 142.76 143.77 CCSD iterations 1453.60 17.31 1470.91 1479.68 Triples 2937.11 13.48 2950.59 2951.02 Program statistics: Available memory in ccsd: 499999116 Min. memory needed in ccsd: 15039585 Max. memory used in ccsd: 20435934 Max. memory used in cckext: 15872938 (12 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 949.91 500 610 700 702 900 950 970 1012 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 27 189.39 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 700 2100 701 702 1012 BASIS EMBED MO BASIS BASIS BASIS GEOM RKS GEOM GEOM BASIS 5100 9000 9001 5000 1800 2101 2102 EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) HF CPU TIMES * 29057.84 4528.26 28.69 75.91 37.86 0.89 247.60 145.74 1.22 4073.62 26.86 REAL TIME * 30614.32 SEC DISK USED * 27.42 GB SF USED * 1.49 GB GA USED * 3.44 MB (max) 3.23 MB (current) ********************************************************************************************************************************** SETTING FINAL(13) = -874.28187388 AU SETTING CORRECT(13) = -0.00076427 AU SETTING FINAL_CORRECT(13) = -874.28263816 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2102.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2102.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 68 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: 22 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 175 iter; Final gradient 0.99E-06 Iterative localization: IB/PM, 14 iter; Final gradient 0.55E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.546013 0.760559 1 CL1 - 2 F1 0.021214 0.006720 2 F1 - 3 C1 0.101450 0.120451 2 F1 - 1 CL1 0.021214 0.006720 3 C1 - 6 C2 0.958073 1.073919 3 C1 - 5 H2 0.937042 0.984902 3 C1 - 4 H1 0.929003 0.979863 3 C1 - 1 CL1 0.546013 0.760559 3 C1 - 2 F1 0.101450 0.120451 4 H1 - 3 C1 0.929003 0.979863 5 H2 - 3 C1 0.937042 0.984902 6 C2 - 3 C1 0.958073 1.073919 6 C2 - 13 C 0.956895 2.767929 6 C2 - 8 H4 0.943640 0.986175 6 C2 - 7 H3 0.937391 0.981825 7 H3 - 6 C2 0.937391 0.981825 8 H4 - 6 C2 0.943640 0.986175 13 C - 6 C2 0.956895 2.767929 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.616332 2 F1 0.146517 3 C1 3.518762 4 H1 0.982621 5 H2 0.984433 6 C2 3.863957 7 H3 0.995211 8 H4 0.999741 9 C 0.002957 10 C 0.012184 11 H 0.000048 12 H 0.000056 13 C 1.023728 14 H 0.001111 15 H 0.001193 16 H 0.010870 17 H 0.016554 18 C 0.000385 19 H 0.000023 20 H 0.000027 21 C 0.000011 22 H 0.000003 23 H 0.000004 24 C 0.000013 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.97876 11.64484 17.62360 -0.62360 2 F1 3.99802 5.92658 9.92460 -0.92460 3 C1 3.38798 2.38886 5.77684 0.22316 4 H1 0.86817 0.86817 0.13183 5 H2 0.87523 0.87523 0.12477 6 C2 3.30159 2.67144 5.97303 0.02697 7 H3 0.93080 0.93080 0.06920 8 H4 0.98391 0.98391 0.01609 9 C 0.00048 0.00100 0.00148 -0.00148 10 C 0.00104 0.00507 0.00610 -0.00610 11 H 0.00002 0.00002 -0.00002 12 H 0.00003 0.00003 -0.00003 13 C 0.34098 0.68005 1.02103 -1.02103 14 H 0.00056 0.00056 -0.00056 15 H 0.00060 0.00060 -0.00060 16 H 0.00545 0.00545 -0.00545 17 H 0.00831 0.00831 -0.00831 18 C 0.00003 0.00016 0.00019 -0.00019 19 H 0.00001 0.00001 -0.00001 20 H 0.00001 0.00001 -0.00001 21 C 0.00000 0.00000 0.00001 -0.00001 22 H 0.00000 0.00000 -0.00000 23 H 0.00000 0.00000 -0.00000 24 C 0.00001 0.00000 0.00001 -0.00001 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.97876 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.96451 1.68353 1.99680 2 F1 1s 2.00000 2 F1 2s 1.99802 2 F1 2p 1.99434 1.93896 1.99328 3 C1 1s 1.99998 3 C1 2s 1.38801 3 C1 2p 0.93524 0.46055 0.99307 4 H1 1s 0.86817 5 H2 1s 0.87523 6 C2 1s 1.99998 6 C2 2s 1.30160 6 C2 2p 0.85552 0.93845 0.87747 7 H3 1s 0.93080 8 H4 1s 0.98391 9 C 1s 0.00000 9 C 2s 0.00048 9 C 2p 0.00020 0.00001 0.00078 10 C 1s 0.00000 10 C 2s 0.00104 10 C 2p 0.00043 0.00045 0.00419 11 H 1s 0.00002 12 H 1s 0.00003 13 C 1s 0.00000 13 C 2s 0.34098 13 C 2p 0.38269 0.01191 0.28544 14 H 1s 0.00056 15 H 1s 0.00060 16 H 1s 0.00545 17 H 1s 0.00831 18 C 1s 0.00000 18 C 2s 0.00003 18 C 2p 0.00009 0.00000 0.00007 19 H 1s 0.00001 20 H 1s 0.00001 21 C 1s 0.00000 21 C 2s 0.00000 21 C 2p 0.00000 0.00000 0.00000 22 H 1s 0.00000 23 H 1s 0.00000 24 C 1s 0.00000 24 C 2s 0.00000 24 C 2p 0.00000 0.00000 0.00000 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -104.605401 CL1 1 2.000 2 1 -25.892487 F1 2 2.000 3 1 -11.151447 C1 3 2.000 4 1 -11.076404 C2 6 2.000 5 1 -10.333362 CL1 1 2.000 6 1 -7.800232 CL1 1 2.000 7 1 -7.799667 CL1 1 2.000 8 1 -7.799648 CL1 1 2.000 9 1 -1.116781 F1 2 2.000 10 1 -0.798229 CL1 1 2.000 11 1 -0.577021 C1 3 1.166 H1 4 0.827 12 1 -0.561571 C1 3 1.135 H2 5 0.851 13 1 -0.561555 C1 3 1.032 C2 6 0.915 H1 4 0.020 (other: 0.033) 14 1 -0.544032 C 13 1.002 C2 6 0.967 (other: 0.031) 15 1 -0.520826 C2 6 1.073 H3 7 0.902 (other: 0.025) 16 1 -0.509875 C2 6 1.003 H4 8 0.969 (other: 0.028) 17 1 -0.329331 CL1 1 1.625 C1 3 0.351 (other: 0.024) 18 1 -0.299546 F1 2 1.934 C1 3 0.059 19 1 -0.279966 F1 2 1.994 20 1 -0.264980 F1 2 1.996 21 1 -0.261595 CL1 1 1.995 22 1 -0.255256 CL1 1 1.998 Localized orbitals saved to record 2102.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 949.91 500 610 700 702 900 950 970 1012 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 27 189.97 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 700 2100 701 702 1012 BASIS EMBED MO BASIS BASIS BASIS GEOM RKS GEOM GEOM BASIS 5100 9000 9001 5000 1800 2101 2102 EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) CPU TIMES * 29058.97 1.12 4528.26 28.69 75.91 37.86 0.89 247.60 145.74 1.22 4073.62 REAL TIME * 30616.15 SEC DISK USED * 27.42 GB SF USED * 1.49 GB GA USED * 3.44 MB (max) 3.23 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 14.00000000 SETTING BASIS = TZVP ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 6.00 3.600185270 -0.038110107 -0.737715064 10 C 6.00 1.315317413 0.238730991 1.009828067 11 H 1.00 3.389756707 -1.763619031 -1.866091320 12 H 1.00 3.609091549 1.530324782 -2.090766528 13 C 6.00 -1.209942505 0.325393831 -0.387365510 14 H 1.00 1.527616805 1.966879863 2.133837166 15 H 1.00 1.304041417 -1.331697559 2.364400761 16 H 1.00 -1.447900598 -1.413148534 -1.487526265 17 H 1.00 -1.224073877 1.912739209 -1.710908900 18 C 6.00 6.134791773 -0.113719939 0.647614812 19 H 1.00 6.129929508 -1.685526099 1.998901272 20 H 1.00 6.344381297 1.609228407 1.780344997 21 C 6.00 8.419854272 -0.378177661 -1.101508130 22 H 1.00 8.213685152 -2.098763849 -2.234330911 23 H 1.00 8.428176626 1.193120163 -2.448943328 24 C 6.00 10.942666994 -0.452099968 0.302354290 25 H 1.00 11.013471253 -2.040872089 1.621706268 26 H 1.00 12.534691334 -0.646103031 -0.999134107 27 H 1.00 11.235415806 1.274867825 1.398399222 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 24-25 2.066373572 24-26 2.065442019 24-27 2.066260902 ( 1.095362024) ( 1.528294406) ( 1.093477804) ( 1.092984847) ( 1.093418181) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 21-24-25 111.09865163 21-24-26 111.67960960 21-24-27 111.11349404 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 25-24-26 107.67980900 25-24-27 107.40220497 26-24-27 107.67081522 NUCLEAR CHARGE: 91 NUMBER OF PRIMITIVE AOS: 664 NUMBER OF SYMMETRY AOS: 613 NUMBER OF CONTRACTIONS: 418 ( 418A ) NUMBER OF CORE ORBITALS: 14 ( 14A ) NUMBER OF VALENCE ORBITALS: 57 ( 57A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 588.22817189 Eigenvalues of metric 1 0.576E-04 0.119E-03 0.280E-03 0.426E-03 0.440E-03 0.453E-03 0.509E-03 0.567E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5420.089 MB (compressed) written to integral file ( 23.0%) Node minimum: 1347.682 MB, node maximum: 1361.314 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 958563112. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 30 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2941859825. AND WROTE 358032429. INTEGRALS IN 1039 RECORDS. CPU TIME: 73.72 SEC, REAL TIME: 87.47 SEC SORT2 READ 1433313689. AND WROTE 3834383806. INTEGRALS IN 20652 RECORDS. CPU TIME: 24.51 SEC, REAL TIME: 59.08 SEC Node minimum: 958563112. Node maximum: 958628791. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 15.02 500 610 702 700 900 950 970 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 19 187.88 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 1012 9001 1800 700 BASIS EMBED MO BASIS BASIS BASIS BASIS CHANGE-E GRID GEOM PROGRAMS * TOTAL INT IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CPU TIMES * 29209.48 150.50 1.12 4528.26 28.69 75.91 37.86 0.89 247.60 145.74 1.22 REAL TIME * 30819.79 SEC DISK USED * 27.69 GB SF USED * 1.49 GB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Warning: extending grid record 1800.2 from 2007 to 2211 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 107356 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 1.5 337274 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 46+ 46- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.82E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 46 Molecular orbital dump at record 2100.2 Initial occupancy: 46 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -874.60320520 1997.993778 5.95386 -2.76896 0.63223 0 start 2 0.000D+00 0.488D-02 -865.65746074 1885.743823 -53.36079 25.39018 1.05052 1 diag 3 0.131D+01 0.156D-01 -874.66894964 1955.316189 6.43852 -3.81492 0.34900 2 diag 4 0.131D+01 0.477D-02 -874.99353281 1967.211621 6.12637 -2.47564 0.40313 3 diag 5 0.341D-02 0.118D-02 -875.02295996 1966.626481 5.62075 -1.45998 0.43696 4 diag 6 0.310D-02 0.296D-03 -875.02378629 1966.119229 5.46966 -1.31317 0.40884 5 diag 7 0.666D-03 0.212D-03 -875.02453894 1966.218558 5.44384 -1.37126 0.41161 6 diag 8 0.200D-03 0.502D-04 -875.02458211 1966.254570 5.45044 -1.33270 0.41720 7 diag 9 0.536D-04 0.178D-04 -875.02458638 1966.222167 5.44481 -1.33589 0.41638 8 diag 10 0.194D-04 0.490D-05 -875.02458671 1966.223570 5.44375 -1.33435 0.41575 9 orth 11 0.416D-05 0.158D-05 -875.02458666 1966.218645 5.44373 -1.33284 0.41589 0 orth Final occupancy: 46 !RKS STATE 1.1 Energy -875.024586658476 Nuclear energy 588.22817189 One-electron energy -2380.91095776 Two-electron energy 983.10932259 SCF exchange energy -85.31723647 Factor= 0.2700 Density functional -65.45112337 XC-M06=-65.45112337 Virial quotient -1.00322256 !RKS STATE 1.1 Dipole moment 5.44372584 -1.33283809 0.41588625 Dipole moment /Debye 13.83566472 -3.38751464 1.05700818 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.492857 -24.403150 -10.158870 -10.157930 -10.147023 -10.141851 -10.134517 -10.120385 -10.097726 -10.089329 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -9.363546 -7.071549 -7.066772 -7.066703 -0.829586 -0.733727 -0.693631 -0.660246 -0.626864 -0.592907 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.543834 -0.508251 -0.482687 -0.447415 -0.407762 -0.368921 -0.366853 -0.339580 -0.331324 -0.320301 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.299211 -0.294639 -0.276447 -0.271036 -0.265127 -0.246891 -0.244423 -0.218743 -0.215366 -0.207749 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 -0.169853 -0.126834 -0.125890 -0.088087 -0.086927 -0.082095 0.104963 0.135451 HOMO 46.1 -0.082095 = -2.2339eV LUMO 47.1 0.104963 = 2.8562eV LUMO-HOMO 0.187058 = 5.0901eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 15.02 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 21 192.07 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 1012 9001 1800 700 1800(1) BASIS EMBED MO BASIS BASIS BASIS BASIS CHANGE-E GRID GEOM GRID 2100 RKS PROGRAMS * TOTAL KS INT IBBA CCSD(T) HF KS INT IBBA KS INT CPU TIMES * 29444.40 234.92 150.50 1.12 4528.26 28.69 75.91 37.86 0.89 247.60 145.74 REAL TIME * 31064.68 SEC DISK USED * 27.69 GB SF USED * 1.49 GB GA USED * 3.44 MB (max) 3.44 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(14) = -875.02458666 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RKS/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RKS/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Number of core orbitals: 14 ( 14 ) Number of closed-shell orbitals: 32 ( 32 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 71 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: 46 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 24 iter; Final gradient 0.81E-06 Iterative localization: IB/PM, 16 iter; Final gradient 0.55E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.588945 0.635487 1 CL1 - 2 F1 0.058359 0.020172 2 F1 - 3 C1 0.201662 0.185484 2 F1 - 1 CL1 0.058359 0.020172 3 C1 - 6 C2 0.968034 1.063601 3 C1 - 5 H2 0.931285 0.977753 3 C1 - 4 H1 0.922334 0.971094 3 C1 - 1 CL1 0.588945 0.635487 3 C1 - 2 F1 0.201662 0.185484 4 H1 - 3 C1 0.922334 0.971094 5 H2 - 3 C1 0.931285 0.977753 6 C2 - 3 C1 0.968034 1.063601 6 C2 - 13 C 0.957186 1.022628 6 C2 - 8 H4 0.927205 0.959218 6 C2 - 7 H3 0.918453 0.956513 7 H3 - 6 C2 0.918453 0.956513 8 H4 - 6 C2 0.927205 0.959218 9 C - 10 C 0.957527 1.021693 9 C - 18 C 0.957309 1.021457 9 C - 12 H 0.936362 0.964327 9 C - 11 H 0.936351 0.963887 10 C - 13 C 0.957951 1.023406 10 C - 9 C 0.957527 1.021693 10 C - 15 H 0.936127 0.962840 10 C - 14 H 0.936072 0.963392 11 H - 9 C 0.936351 0.963887 12 H - 9 C 0.936362 0.964327 13 C - 10 C 0.957951 1.023406 13 C - 6 C2 0.957186 1.022628 13 C - 16 H 0.934137 0.960548 13 C - 17 H 0.932540 0.961969 14 H - 10 C 0.936072 0.963392 15 H - 10 C 0.936127 0.962840 16 H - 13 C 0.934137 0.960548 17 H - 13 C 0.932540 0.961969 18 C - 9 C 0.957309 1.021457 18 C - 21 C 0.956420 1.019462 18 C - 19 H 0.936236 0.963706 18 C - 20 H 0.936232 0.963871 19 H - 18 C 0.936236 0.963706 20 H - 18 C 0.936232 0.963871 21 C - 24 C 0.969470 1.033663 21 C - 18 C 0.956420 1.019462 21 C - 22 H 0.938518 0.967236 21 C - 23 H 0.938498 0.967372 22 H - 21 C 0.938518 0.967236 23 H - 21 C 0.938498 0.967372 24 C - 21 C 0.969470 1.033663 24 C - 26 H 0.956106 0.984936 24 C - 25 H 0.952869 0.979792 24 C - 27 H 0.952847 0.979861 25 H - 24 C 0.952869 0.979792 26 H - 24 C 0.956106 0.984936 27 H - 24 C 0.952847 0.979861 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.708668 2 F1 0.305529 3 C1 3.663703 4 H1 0.983437 5 H2 0.985261 6 C2 3.869777 7 H3 0.993324 8 H4 0.998946 9 C 3.875267 10 C 3.874935 11 H 0.999253 12 H 0.999002 13 C 3.873935 14 H 0.999185 15 H 0.999555 16 H 0.999054 17 H 0.996580 18 C 3.874915 19 H 0.999328 20 H 0.999228 21 C 3.876632 22 H 0.998959 23 H 0.998869 24 C 3.876012 25 H 0.998795 26 H 0.998578 27 H 0.998758 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.98122 11.56663 17.54785 -0.54785 2 F1 3.99796 5.83883 9.83679 -0.83679 3 C1 3.38952 2.51724 5.90676 0.09324 4 H1 0.87130 0.87130 0.12870 5 H2 0.87860 0.87860 0.12140 6 C2 3.31265 2.73483 6.04748 -0.04748 7 H3 0.91829 0.91829 0.08171 8 H4 0.96754 0.96754 0.03246 9 C 3.31720 2.74526 6.06246 -0.06246 10 C 3.31692 2.74312 6.06005 -0.06005 11 H 0.97267 0.97267 0.02733 12 H 0.96842 0.96842 0.03158 13 C 3.31744 2.75488 6.07232 -0.07232 14 H 0.97145 0.97145 0.02855 15 H 0.97891 0.97891 0.02109 16 H 0.96924 0.96924 0.03076 17 H 0.94152 0.94152 0.05848 18 C 3.31951 2.74678 6.06629 -0.06629 19 H 0.97408 0.97408 0.02592 20 H 0.97222 0.97222 0.02778 21 C 3.31703 2.74829 6.06531 -0.06531 22 H 0.96773 0.96773 0.03227 23 H 0.96636 0.96636 0.03364 24 C 3.32999 2.79403 6.12403 -0.12403 25 H 0.96528 0.96528 0.03472 26 H 0.96230 0.96230 0.03770 27 H 0.96475 0.96475 0.03525 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.98122 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.95689 1.61402 1.99573 2 F1 1s 2.00000 2 F1 2s 1.99797 2 F1 2p 1.98802 1.86314 1.98767 3 C1 1s 1.99998 3 C1 2s 1.38954 3 C1 2p 0.93086 0.60080 0.98557 4 H1 1s 0.87130 5 H2 1s 0.87860 6 C2 1s 1.99999 6 C2 2s 1.31266 6 C2 2p 0.87499 0.95909 0.90075 7 H3 1s 0.91829 8 H4 1s 0.96754 9 C 1s 1.99999 9 C 2s 1.31721 9 C 2p 0.90090 0.93689 0.90747 10 C 1s 1.99999 10 C 2s 1.31693 10 C 2p 0.91113 0.93200 0.89999 11 H 1s 0.97267 12 H 1s 0.96842 13 C 1s 1.99999 13 C 2s 1.31745 13 C 2p 0.89112 0.94851 0.91524 14 H 1s 0.97145 15 H 1s 0.97891 16 H 1s 0.96924 17 H 1s 0.94152 18 C 1s 1.99999 18 C 2s 1.31952 18 C 2p 0.90944 0.93444 0.90289 19 H 1s 0.97408 20 H 1s 0.97222 21 C 1s 1.99999 21 C 2s 1.31704 21 C 2p 0.89881 0.93800 0.91148 22 H 1s 0.96773 23 H 1s 0.96636 24 C 1s 1.99999 24 C 2s 1.33000 24 C 2p 0.92144 0.94245 0.93014 25 H 1s 0.96528 26 H 1s 0.96230 27 H 1s 0.96475 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -101.492797 CL1 1 2.000 2 1 -24.400143 F1 2 2.000 3 1 -10.157251 C 24 2.000 4 1 -10.156369 C 21 2.000 5 1 -10.145448 C 18 2.000 6 1 -10.140338 C1 3 2.000 7 1 -10.132951 C 9 2.000 8 1 -10.118824 C 10 2.000 9 1 -10.096122 C 13 2.000 10 1 -10.087797 C2 6 2.000 11 1 -9.363351 CL1 1 2.000 12 1 -7.071538 CL1 1 2.000 13 1 -7.066759 CL1 1 2.000 14 1 -7.066700 CL1 1 2.000 15 1 -0.807140 F1 2 2.000 16 1 -0.579073 CL1 1 2.000 17 1 -0.436276 C 24 0.999 C 21 0.972 (other: 0.029) 18 1 -0.429626 C 21 1.000 C 18 0.966 (other: 0.034) 19 1 -0.419879 C 18 1.016 C 9 0.950 (other: 0.034) 20 1 -0.415479 C 24 1.037 H 26 0.949 21 1 -0.413965 C 24 1.034 H 27 0.951 22 1 -0.413956 C 24 1.034 H 25 0.951 23 1 -0.406993 C 21 1.029 H 23 0.949 (other: 0.022) 24 1 -0.406720 C 21 1.027 H 22 0.950 (other: 0.023) 25 1 -0.406596 C 9 1.020 C 10 0.947 (other: 0.034) 26 1 -0.396435 C 18 1.022 H 20 0.954 (other: 0.024) 27 1 -0.396185 C 18 1.020 H 19 0.957 (other: 0.024) 28 1 -0.390052 C 10 1.033 C 13 0.932 (other: 0.035) 29 1 -0.384591 C 9 1.027 H 12 0.950 (other: 0.023) 30 1 -0.383886 C 9 1.021 H 11 0.955 (other: 0.024) 31 1 -0.382753 C1 3 1.171 H1 4 0.821 32 1 -0.376493 C1 3 1.001 C2 6 0.941 H1 4 0.024 (other: 0.035) 33 1 -0.369188 C 10 1.023 H 14 0.953 (other: 0.024) 34 1 -0.369019 C 13 1.007 C2 6 0.954 (other: 0.039) 35 1 -0.367968 C 10 1.013 H 15 0.963 (other: 0.025) 36 1 -0.367802 C1 3 1.133 H2 5 0.849 37 1 -0.351581 C 13 1.063 H 17 0.916 (other: 0.021) 38 1 -0.349578 C2 6 1.089 H3 7 0.879 C1 3 0.022 39 1 -0.347763 C 13 1.025 H 16 0.951 (other: 0.024) 40 1 -0.342362 C2 6 1.023 H4 8 0.944 (other: 0.033) 41 1 -0.203585 CL1 1 1.543 C1 3 0.425 (other: 0.032) 42 1 -0.134310 CL1 1 1.993 43 1 -0.132715 CL1 1 1.998 44 1 -0.114987 F1 2 1.852 C1 3 0.127 (other: 0.021) 45 1 -0.098827 F1 2 1.987 46 1 -0.093242 F1 2 1.993 Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 15.02 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 21 193.48 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 1012 9001 1800 700 1800(1) BASIS EMBED MO BASIS BASIS BASIS BASIS CHANGE-E GRID GEOM GRID 2100 RKS PROGRAMS * TOTAL IBBA KS INT IBBA CCSD(T) HF KS INT IBBA KS CPU TIMES * 29445.29 0.87 234.92 150.50 1.12 4528.26 28.69 75.91 37.86 0.89 247.60 REAL TIME * 31066.81 SEC DISK USED * 27.69 GB SF USED * 1.49 GB GA USED * 3.44 MB (max) 3.44 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=RKS/LOCAL(IBO) (state 1.1) Mulliken population on active atoms 1- 10 2.000004 1.999921 0.000000 0.000000 0.000000 2.001094 0.000021 0.000391 0.003427 2.010018 11- 20 2.000190 2.000038 2.000037 2.000003 2.003538 2.001016 0.000019 0.000032 0.000434 0.000000 21- 30 0.000001 0.000001 0.000004 0.000006 0.001056 0.000007 0.000009 0.009186 0.000218 0.000072 31- 40 1.988787 2.006542 0.003704 0.910054 0.001588 1.997470 0.042043 2.028128 0.031821 2.058115 41- 46 1.994564 1.991880 1.997416 2.001828 1.994639 1.990903 Total population of LMOs on active atoms = 43.0702 Atoms in active region: C1 H1 H2 F1 CL1 C2 H3 H4 MOs in active region: 34.1 31.1 46.1 42.1 41.1 45.1 43.1 36.1 2.1 14.1 1.1 13.1 12.1 11.1 16.1 6.1 44.1 15.1 32.1 10.1 38.1 40.1 Total number of electrons: 92.0000 Number of frozen electrons: 48.0000 Number of active electrons: 44.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: XC-M06 Factor: 1.0000 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 : 0.000025000 Number of functions on active atoms =154 Number of functions on enviorment atoms =264 Mulliken net orbital population of ALL AOs = 26.76230582 Mulliken net orbital population of active AOs = 25.44346720 Mulliken net opbital population on environment AOs = 1.31883861 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 162 163 164 165 166 167 168 176 177 178 186 187 188 189 190 191 192 193 194 195 181-200 196 197 198 199 200 202 203 205 207 208 209 218 219 224 225 229 230 231 232 233 201-220 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 259 221-240 260 261 262 266 267 268 272 273 274 275 276 277 278 279 280 281 282 283 286 287 241-260 288 289 291 292 294 295 296 297 317 323 330 331 338 339 340 360 366 374 381 409 Keeping basis centres : 1 [CL] 2 [F] 3 [C] 4 [H] 5 [H] 6 [C] 7 [H] 8 [H] 9 [C] 10 [C] 11 [H] 12 [H] 13 [C] 14 [H] 15 [H] 16 [H] 17 [H] 18 [C] 19 [H] 20 [H] 21 [C] 22 [H] 23 [H] 24 [C] 26 [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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 174 175 176 177 178 186 187 188 189 190 191 192 181-200 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 218 219 224 201-220 225 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 221-240 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 266 267 268 272 273 241-260 274 275 276 277 278 279 280 281 282 283 286 287 288 289 290 291 292 293 294 295 261-276 296 297 317 323 330 331 338 339 340 360 366 374 381 382 383 409 Number of functions is being trimmed from 418 to 276 Trimmed basis set is: Basis set: RE-BASIS Basis size: 276 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 13575.349682 0.000606 9 s 2035.233368 0.004698 9 s 463.225624 0.024332 9 s 131.200196 0.097400 9 s 42.853016 0.301956 9 s 15.584186 0.662336 9 s 6.206714 0.655953 9 s 2.576490 0.375856 9 s 0.576963 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 34.697232 0.011327 9 p 7.958262 0.076170 9 p 2.378083 0.301923 9 p 0.814332 0.727850 9 p 0.288875 1.000000 9 p 0.100568 1.000000 9 d 0.318000 0.577350 10 s 13575.349682 0.000606 10 s 2035.233368 0.004698 10 s 463.225624 0.024332 10 s 131.200196 0.097400 10 s 42.853016 0.301956 10 s 15.584186 0.662336 10 s 6.206714 0.655953 10 s 2.576490 0.375856 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 10 d 1.097000 0.577350 10 d 0.318000 0.577350 11 s 0.327230 1.000000 11 s 0.103072 1.000000 12 s 0.327230 1.000000 12 s 0.103072 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 34.061341 0.025439 14 s 5.123575 0.190086 14 s 1.164663 0.852441 14 s 0.327230 1.000000 14 s 0.103072 1.000000 15 s 34.061341 0.025439 15 s 5.123575 0.190086 15 s 1.164663 0.852441 15 s 0.327230 1.000000 15 s 0.103072 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 16 p 0.800000 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 17 p 0.800000 1.000000 18 s 0.576963 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 34.697232 0.011327 18 p 7.958262 0.076170 18 p 2.378083 0.301923 18 p 0.814332 0.727850 18 p 0.288875 1.000000 18 p 0.100568 1.000000 19 s 0.103072 1.000000 20 s 0.103072 1.000000 21 s 0.229728 1.000000 21 s 0.095164 1.000000 21 p 0.100568 1.000000 22 s 0.103072 1.000000 23 s 0.103072 1.000000 24 s 0.095164 1.000000 24 p 0.100568 1.000000 25 s 0.103072 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 418 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 13575.349682 0.000606 9 s 2035.233368 0.004698 9 s 463.225624 0.024332 9 s 131.200196 0.097400 9 s 42.853016 0.301956 9 s 15.584186 0.662336 9 s 6.206714 0.655953 9 s 2.576490 0.375856 9 s 0.576963 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 34.697232 0.011327 9 p 7.958262 0.076170 9 p 2.378083 0.301923 9 p 0.814332 0.727850 9 p 0.288875 1.000000 9 p 0.100568 1.000000 9 d 1.097000 0.577350 9 d 0.318000 0.577350 9 f 0.761000 0.258199 10 s 13575.349682 0.000606 10 s 2035.233368 0.004698 10 s 463.225624 0.024332 10 s 131.200196 0.097400 10 s 42.853016 0.301956 10 s 15.584186 0.662336 10 s 6.206714 0.655953 10 s 2.576490 0.375856 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 10 d 1.097000 0.577350 10 d 0.318000 0.577350 10 f 0.761000 0.258199 11 s 34.061341 0.025439 11 s 5.123575 0.190086 11 s 1.164663 0.852441 11 s 0.327230 1.000000 11 s 0.103072 1.000000 11 p 0.800000 1.000000 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 34.061341 0.025439 14 s 5.123575 0.190086 14 s 1.164663 0.852441 14 s 0.327230 1.000000 14 s 0.103072 1.000000 14 p 0.800000 1.000000 15 s 34.061341 0.025439 15 s 5.123575 0.190086 15 s 1.164663 0.852441 15 s 0.327230 1.000000 15 s 0.103072 1.000000 15 p 0.800000 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 16 p 0.800000 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 17 p 0.800000 1.000000 18 s 13575.349682 0.000606 18 s 2035.233368 0.004698 18 s 463.225624 0.024332 18 s 131.200196 0.097400 18 s 42.853016 0.301956 18 s 15.584186 0.662336 18 s 6.206714 0.655953 18 s 2.576490 0.375856 18 s 0.576963 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 34.697232 0.011327 18 p 7.958262 0.076170 18 p 2.378083 0.301923 18 p 0.814332 0.727850 18 p 0.288875 1.000000 18 p 0.100568 1.000000 18 d 1.097000 0.577350 18 d 0.318000 0.577350 18 f 0.761000 0.258199 19 s 34.061341 0.025439 19 s 5.123575 0.190086 19 s 1.164663 0.852441 19 s 0.327230 1.000000 19 s 0.103072 1.000000 19 p 0.800000 1.000000 20 s 34.061341 0.025439 20 s 5.123575 0.190086 20 s 1.164663 0.852441 20 s 0.327230 1.000000 20 s 0.103072 1.000000 20 p 0.800000 1.000000 21 s 13575.349682 0.000606 21 s 2035.233368 0.004698 21 s 463.225624 0.024332 21 s 131.200196 0.097400 21 s 42.853016 0.301956 21 s 15.584186 0.662336 21 s 6.206714 0.655953 21 s 2.576490 0.375856 21 s 0.576963 1.000000 21 s 0.229728 1.000000 21 s 0.095164 1.000000 21 p 34.697232 0.011327 21 p 7.958262 0.076170 21 p 2.378083 0.301923 21 p 0.814332 0.727850 21 p 0.288875 1.000000 21 p 0.100568 1.000000 21 d 1.097000 0.577350 21 d 0.318000 0.577350 21 f 0.761000 0.258199 22 s 34.061341 0.025439 22 s 5.123575 0.190086 22 s 1.164663 0.852441 22 s 0.327230 1.000000 22 s 0.103072 1.000000 22 p 0.800000 1.000000 23 s 34.061341 0.025439 23 s 5.123575 0.190086 23 s 1.164663 0.852441 23 s 0.327230 1.000000 23 s 0.103072 1.000000 23 p 0.800000 1.000000 24 s 13575.349682 0.000606 24 s 2035.233368 0.004698 24 s 463.225624 0.024332 24 s 131.200196 0.097400 24 s 42.853016 0.301956 24 s 15.584186 0.662336 24 s 6.206714 0.655953 24 s 2.576490 0.375856 24 s 0.576963 1.000000 24 s 0.229728 1.000000 24 s 0.095164 1.000000 24 p 34.697232 0.011327 24 p 7.958262 0.076170 24 p 2.378083 0.301923 24 p 0.814332 0.727850 24 p 0.288875 1.000000 24 p 0.100568 1.000000 24 d 1.097000 0.577350 24 d 0.318000 0.577350 24 f 0.761000 0.258199 25 s 34.061341 0.025439 25 s 5.123575 0.190086 25 s 1.164663 0.852441 25 s 0.327230 1.000000 25 s 0.103072 1.000000 25 p 0.800000 1.000000 26 s 34.061341 0.025439 26 s 5.123575 0.190086 26 s 1.164663 0.852441 26 s 0.327230 1.000000 26 s 0.103072 1.000000 26 p 0.800000 1.000000 27 s 34.061341 0.025439 27 s 5.123575 0.190086 27 s 1.164663 0.852441 27 s 0.327230 1.000000 27 s 0.103072 1.000000 27 p 0.800000 1.000000 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 H 0.00 3.389756707 -1.763619031 -1.866091320 12 H 0.00 3.609091549 1.530324782 -2.090766528 13 C 0.00 -1.209942505 0.325393831 -0.387365510 14 H 0.00 1.527616805 1.966879863 2.133837166 15 H 0.00 1.304041417 -1.331697559 2.364400761 16 H 0.00 -1.447900598 -1.413148534 -1.487526265 17 H 0.00 -1.224073877 1.912739209 -1.710908900 18 C 0.00 6.134791773 -0.113719939 0.647614812 19 H 0.00 6.129929508 -1.685526099 1.998901272 20 H 0.00 6.344381297 1.609228407 1.780344997 21 C 0.00 8.419854272 -0.378177661 -1.101508130 22 H 0.00 8.213685152 -2.098763849 -2.234330911 23 H 0.00 8.428176626 1.193120163 -2.448943328 24 C 0.00 10.942666994 -0.452099968 0.302354290 25 H 0.00 12.534691334 -0.646103031 -0.999134107 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 24-25 2.065442019 ( 1.095362024) ( 1.528294406) ( 1.092984847) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 21-24-25 111.67960960 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 446 NUMBER OF SYMMETRY AOS: 417 NUMBER OF CONTRACTIONS: 276 ( 276A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.689E-04 0.156E-03 0.384E-03 0.508E-03 0.579E-03 0.648E-03 0.792E-03 0.104E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1750.073 MB (compressed) written to integral file ( 28.8%) Node minimum: 426.770 MB, node maximum: 444.858 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 182653384. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 759572088. AND WROTE 113892257. INTEGRALS IN 332 RECORDS. CPU TIME: 19.53 SEC, REAL TIME: 23.26 SEC SORT2 READ 455118415. AND WROTE 730632651. INTEGRALS IN 6776 RECORDS. CPU TIME: 5.68 SEC, REAL TIME: 8.92 SEC Node minimum: 182643828. Node maximum: 182672498. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Use fine grid record 1800.2 for energy threshold 1.0D-06 Warning: extending grid record 1800.2 from 2007 to 2075 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 102068 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.3 Created sensible starting orbitals ekern(old,new): -86.901563167720951 139.01966210987209 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 CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 H 0.00 3.389756707 -1.763619031 -1.866091320 12 H 0.00 3.609091549 1.530324782 -2.090766528 13 C 0.00 -1.209942505 0.325393831 -0.387365510 14 H 0.00 1.527616805 1.966879863 2.133837166 15 H 0.00 1.304041417 -1.331697559 2.364400761 16 H 0.00 -1.447900598 -1.413148534 -1.487526265 17 H 0.00 -1.224073877 1.912739209 -1.710908900 18 C 0.00 6.134791773 -0.113719939 0.647614812 19 H 0.00 6.129929508 -1.685526099 1.998901272 20 H 0.00 6.344381297 1.609228407 1.780344997 21 C 0.00 8.419854272 -0.378177661 -1.101508130 22 H 0.00 8.213685152 -2.098763849 -2.234330911 23 H 0.00 8.428176626 1.193120163 -2.448943328 24 C 0.00 10.942666994 -0.452099968 0.302354290 25 H 0.00 12.534691334 -0.646103031 -0.999134107 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 24-25 2.065442019 ( 1.095362024) ( 1.528294406) ( 1.092984847) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 21-24-25 111.67960960 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 446 NUMBER OF SYMMETRY AOS: 417 NUMBER OF CONTRACTIONS: 276 ( 276A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.689E-04 0.156E-03 0.384E-03 0.508E-03 0.579E-03 0.648E-03 0.792E-03 0.104E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1750.073 MB (compressed) written to integral file ( 28.8%) Node minimum: 430.178 MB, node maximum: 446.956 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 182653384. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15998348 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 759572088. AND WROTE 113892257. INTEGRALS IN 332 RECORDS. CPU TIME: 19.45 SEC, REAL TIME: 22.37 SEC SORT2 READ 455118415. AND WROTE 730632651. INTEGRALS IN 6820 RECORDS. CPU TIME: 9.77 SEC, REAL TIME: 17.23 SEC Node minimum: 182643828. Node maximum: 182672498. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 10.32 500 610 700 702 900 950 970 1013 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 25 201.49 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 1012 700 2100 701 702 BASIS EMBED MO BASIS BASIS BASIS BASIS GEOM RKS GEOM GEOM 1013 5100 9000 9001 5000 BASIS EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA KS INT IBBA CCSD(T) HF KS INT IBBA CPU TIMES * 29593.11 46.30 0.87 234.92 150.50 1.12 4528.26 28.69 75.91 37.86 0.89 REAL TIME * 31239.52 SEC DISK USED * 27.69 GB SF USED * 1.49 GB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 102068 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.4 224096 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 22+ 22- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 22 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 -768.04926724 615.185209 -275.11250 21.31034 4.72808 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 102068 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.3 2 0.000D+00 0.710D-01 -855.74050816 1009.233565 12.15240 -12.95468 2.46943 1 diag 3 0.731D+01 0.634D-01 -872.99502158 908.650515 8.67390 0.03545 0.18115 2 diag 4 0.304D-01 0.187D-01 -872.88384022 857.985761 6.69376 -7.40918 0.36594 3 diag 5 0.365D-01 0.203D-01 -874.89794700 868.487466 8.00575 -0.83415 0.48545 4 diag 6 0.290D-01 0.444D-02 -874.99428565 874.652720 7.64901 -1.40148 0.33026 5 diag 7 0.700D-02 0.254D-02 -875.01882968 873.443040 7.68413 -2.21054 0.40945 6 diag 8 0.339D-02 0.111D-02 -875.02403364 873.313352 7.76720 -1.82927 0.39433 7 orth 9 0.149D-02 0.217D-03 -875.02422963 873.134782 7.71895 -1.87088 0.39496 8 diag 10 0.170D-03 0.691D-04 -875.02425459 873.190947 7.72837 -1.85155 0.39421 9 diag 11 0.957D-04 0.148D-04 -875.02425583 873.195460 7.73063 -1.85649 0.39362 9 diag 12 0.205D-04 0.635D-05 -875.02425607 873.193115 7.72921 -1.85679 0.39442 9 diag 13 0.878D-05 0.273D-05 -875.02425608 873.194269 7.73006 -1.85600 0.39360 0 orth Final occupancy: 22 !RKS STATE 1.1 Energy -875.024256077056 Nuclear energy -86.90156317 One-electron energy -1186.63699447 Two-electron energy 436.59713436 Projector correction 0.3286E-07 SCF exchange energy -49.89478308 Factor= 0.2700 Density functional -38.08283284 XC-M06=-38.08283284 Virial quotient -1.36978314 !RKS STATE 1.1 Dipole moment 7.73006240 -1.85600028 0.39360321 Dipole moment /Debye 19.64657198 -4.71717318 1.00037404 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.492689 -24.402710 -10.141720 -10.088881 -9.363389 -7.071389 -7.066615 -7.066546 -0.829230 -0.648563 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.593580 -0.471176 -0.330025 -0.281149 -0.268348 -0.238722 -0.171782 -0.127103 -0.126145 -0.088178 21.1 22.1 23.1 24.1 -0.086814 -0.081874 0.148262 0.156295 HOMO 22.1 -0.081874 = -2.2279eV LUMO 23.1 0.148262 = 4.0344eV LUMO-HOMO 0.230136 = 6.2623eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 10.32 500 610 700 702 900 950 970 1013 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 27 203.15 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 1012 700 2100 701 702 BASIS EMBED MO BASIS BASIS BASIS BASIS GEOM RKS GEOM GEOM 1013 5100 9000 9001 5000 1800 2101 BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS PROGRAMS * TOTAL KS INT IBBA KS INT IBBA CCSD(T) HF KS INT CPU TIMES * 29674.35 81.23 46.30 0.87 234.92 150.50 1.12 4528.26 28.69 75.91 37.86 REAL TIME * 31323.78 SEC DISK USED * 27.69 GB SF USED * 1.49 GB GA USED * 3.44 MB (max) 3.27 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(14) = -875.02425608 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 22+ 22- 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 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -873.36461489 800.347885 7.73006 -1.85600 0.39360 0 start 2 0.000D+00 0.473D-02 -873.40617478 799.210137 7.84860 -1.99423 0.39316 1 diag 3 0.403D-02 0.621D-03 -873.40851850 799.769596 7.87718 -2.00628 0.41047 2 diag 4 0.757D-03 0.233D-03 -873.40891532 799.667877 7.89035 -1.98804 0.41351 3 diag 5 0.180D-03 0.996D-04 -873.40899906 799.614351 7.89476 -1.98652 0.41617 4 diag 6 0.897D-04 0.280D-04 -873.40900867 799.658048 7.89656 -1.98645 0.41806 5 diag 7 0.360D-04 0.104D-04 -873.40901015 799.649832 7.89766 -1.98413 0.41872 6 diag 8 0.205D-04 0.324D-05 -873.40901027 799.648545 7.89780 -1.98417 0.41889 7 orth 9 0.678D-05 0.932D-06 -873.40901027 799.649407 7.89789 -1.98393 0.41894 8 diag 10 0.200D-05 0.213D-06 -873.40901029 799.649357 7.89791 -1.98391 0.41895 0 orth Final occupancy: 22 !RHF STATE 1.1 Energy -873.409010287803 Nuclear energy -86.90156317 One-electron energy -1186.33212566 Two-electron energy 399.82467852 Projector correction 0.1865E-07 Virial quotient -1.36783662 !RHF STATE 1.1 Dipole moment 7.89790813 -1.98390923 0.41895081 Dipole moment /Debye 20.07316534 -5.04226402 1.06479701 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -104.605588 -25.896751 -11.153114 -11.078186 -10.333763 -7.800319 -7.799746 -7.799726 -1.161319 -0.909255 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.832891 -0.691084 -0.498977 -0.431176 -0.418756 -0.385561 -0.296554 -0.264348 -0.259300 -0.248389 21.1 22.1 23.1 24.1 -0.247065 -0.229516 0.209517 0.236427 HOMO 22.1 -0.229516 = -6.2454eV LUMO 23.1 0.209517 = 5.7012eV LUMO-HOMO 0.439033 = 11.9467eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 10.32 500 610 700 702 900 950 970 1013 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 28 206.32 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 1012 700 2100 701 702 BASIS EMBED MO BASIS BASIS BASIS BASIS GEOM RKS GEOM GEOM 1013 5100 9000 9001 5000 1800 2101 2102 BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL HF KS INT IBBA KS INT IBBA CCSD(T) HF KS CPU TIMES * 29706.55 32.20 81.23 46.30 0.87 234.92 150.50 1.12 4528.26 28.69 75.91 REAL TIME * 31358.42 SEC DISK USED * 27.69 GB SF USED * 1.49 GB GA USED * 3.44 MB (max) 3.27 MB (current) ********************************************************************************************************************************** 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: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Number of external orbitals: 254 ( 254 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 14 Number of N-2 electron functions: 105 Number of singly external CSFs: 3556 Number of doubly external CSFs: 6324346 Total number of CSFs: 6327903 Length of J-op integral file: 0.00 MB Length of K-op integral file: 5.25 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 286.80 Mwords without degradation in triples Integral transformation finished. Total CPU: 149.38 sec, npass= 1 Memory used: 173.13 MW Reference energy: -873.40901031 MP2 singlet pair energy: -0.50943285 MP2 triplet pair energy: -0.29095235 MP2 correlation energy: -0.80038521 MP2 total energy: -874.20939552 SCS-MP2 correlation energy: -0.79235645 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -874.20136676 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.25269748 -0.84024744 -874.24925775 -0.03986223 -0.01691586 0.65D-02 0.41D-02 1 1 278.91 129.45 2 1.27006672 -0.84146667 -874.25047698 -0.00121923 -0.01909465 0.14D-03 0.88D-03 2 2 409.98 131.26 3 1.27785332 -0.84195684 -874.25096715 -0.00049017 -0.00349457 0.27D-03 0.59D-04 3 3 541.40 131.96 4 1.28117006 -0.84187327 -874.25088358 0.00008357 -0.00115558 0.60D-04 0.10D-04 4 4 674.02 132.68 5 1.28362544 -0.84180406 -874.25081437 0.00006921 -0.00055331 0.99D-05 0.25D-05 5 5 807.82 133.36 6 1.28468003 -0.84178566 -874.25079597 0.00001840 -0.00011165 0.24D-05 0.37D-06 6 6 940.72 133.68 7 1.28508982 -0.84176290 -874.25077322 0.00002275 -0.00002654 0.24D-06 0.11D-06 6 1 1073.14 133.88 8 1.28520626 -0.84175561 -874.25076592 0.00000730 -0.00002098 0.10D-06 0.17D-07 6 2 1204.45 133.83 9 1.28520626 -0.84175765 -874.25076797 -0.00000204 0.00000637 0.24D-07 0.55D-08 6 3 1336.91 133.93 10 1.28523744 -0.84175486 -874.25076517 0.00000279 -0.00000619 0.43D-08 0.15D-08 6 4 1469.75 134.08 11 1.28522906 -0.84175584 -874.25076615 -0.00000098 0.00000173 0.11D-08 0.24D-09 6 6 1602.41 134.10 12 1.28522903 -0.84175577 -874.25076608 0.00000007 0.00000030 0.16D-09 0.88D-10 6 2 1735.07 134.16 Norm of t1 vector: 0.12276890 S-energy: 0.00000010 T1 diagnostic: 0.01640568 D1 diagnostic: 0.07399000 CPU time for triples: 2028.46 sec for i = 1 - 12 / 14 (~ 64.5 % done) CPU time for triples: 1197.29 sec for i = 13 - 14 / 14 ( 100.0 % done) Total CPU time for triples: 3225.90 sec RESULTS ======= Reference energy -873.409010313251 CCSD singlet pair energy -0.573256020364 CCSD triplet pair energy -0.268499848452 CCSD correlation energy -0.841755768311 Triples (T) contribution -0.031495215356 Total correlation energy -0.873250983668 CCSD total energy -874.250766081562 CCSD[T] energy -874.284326297149 CCSD-T energy -874.281569678294 !CCSD(T) total energy -874.282261296919 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 150.84 5.11 155.95 157.25 CCSD iterations 1584.36 17.33 1601.69 1610.12 Triples 3225.90 15.01 3240.91 3251.55 Program statistics: Available memory in ccsd: 499999116 Min. memory needed in ccsd: 15944883 Max. memory used in ccsd: 21678961 Max. memory used in cckext: 16764980 (12 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 1029.16 500 610 700 702 900 950 970 1013 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 28 206.32 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 1012 700 2100 701 702 BASIS EMBED MO BASIS BASIS BASIS BASIS GEOM RKS GEOM GEOM 1013 5100 9000 9001 5000 1800 2101 2102 BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) HF CPU TIMES * 34667.95 4961.40 32.20 81.23 46.30 0.87 234.92 150.50 1.12 4528.26 28.69 REAL TIME * 36378.31 SEC DISK USED * 27.83 GB SF USED * 1.60 GB GA USED * 3.44 MB (max) 3.27 MB (current) ********************************************************************************************************************************** SETTING FINAL(14) = -874.28226130 AU SETTING CORRECT(14) = -0.00033058 AU SETTING FINAL_CORRECT(14) = -874.28259188 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2102.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2102.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 69 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: 22 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 317 iter; Final gradient 0.96E-06 Iterative localization: IB/PM, 14 iter; Final gradient 0.56E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.546116 0.760570 1 CL1 - 2 F1 0.021222 0.006723 2 F1 - 3 C1 0.101462 0.120439 2 F1 - 1 CL1 0.021222 0.006723 3 C1 - 6 C2 0.958029 1.073910 3 C1 - 5 H2 0.937007 0.984911 3 C1 - 4 H1 0.928996 0.979881 3 C1 - 1 CL1 0.546116 0.760570 3 C1 - 2 F1 0.101462 0.120439 4 H1 - 3 C1 0.928996 0.979881 5 H2 - 3 C1 0.937007 0.984911 6 C2 - 3 C1 0.958029 1.073910 6 C2 - 13 C 0.956527 2.767766 6 C2 - 8 H4 0.943643 0.986174 6 C2 - 7 H3 0.937381 0.981823 7 H3 - 6 C2 0.937381 0.981823 8 H4 - 6 C2 0.943643 0.986174 13 C - 6 C2 0.956527 2.767766 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.616459 2 F1 0.146543 3 C1 3.518858 4 H1 0.982606 5 H2 0.984410 6 C2 3.863882 7 H3 0.995193 8 H4 0.999736 9 C 0.003207 10 C 0.012616 11 H 0.000078 12 H 0.000086 13 C 1.023718 14 H 0.001103 15 H 0.001187 16 H 0.010849 17 H 0.016515 18 C 0.000471 19 H 0.000024 20 H 0.000027 21 C 0.000050 22 H 0.000003 23 H 0.000004 24 C 0.000002 25 H 0.000000 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.97876 11.64474 17.62350 -0.62350 2 F1 3.99802 5.92656 9.92458 -0.92458 3 C1 3.38795 2.38882 5.77677 0.22323 4 H1 0.86811 0.86811 0.13189 5 H2 0.87514 0.87514 0.12486 6 C2 3.30152 2.67107 5.97259 0.02741 7 H3 0.93066 0.93066 0.06934 8 H4 0.98377 0.98377 0.01623 9 C 0.00060 0.00100 0.00160 -0.00160 10 C 0.00108 0.00524 0.00632 -0.00632 11 H 0.00004 0.00004 -0.00004 12 H 0.00004 0.00004 -0.00004 13 C 0.34119 0.68050 1.02169 -1.02169 14 H 0.00055 0.00055 -0.00055 15 H 0.00059 0.00059 -0.00059 16 H 0.00544 0.00544 -0.00544 17 H 0.00829 0.00829 -0.00829 18 C 0.00002 0.00021 0.00024 -0.00024 19 H 0.00001 0.00001 -0.00001 20 H 0.00001 0.00001 -0.00001 21 C 0.00002 0.00001 0.00002 -0.00002 22 H 0.00000 0.00000 -0.00000 23 H 0.00000 0.00000 -0.00000 24 C 0.00000 0.00000 0.00000 -0.00000 25 H 0.00000 0.00000 -0.00000 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.97876 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.96450 1.68345 1.99680 2 F1 1s 2.00000 2 F1 2s 1.99802 2 F1 2p 1.99434 1.93895 1.99328 3 C1 1s 1.99998 3 C1 2s 1.38797 3 C1 2p 0.93509 0.46064 0.99309 4 H1 1s 0.86811 5 H2 1s 0.87514 6 C2 1s 1.99998 6 C2 2s 1.30154 6 C2 2p 0.85508 0.93860 0.87739 7 H3 1s 0.93066 8 H4 1s 0.98377 9 C 1s 0.00000 9 C 2s 0.00060 9 C 2p 0.00021 0.00001 0.00078 10 C 1s 0.00000 10 C 2s 0.00108 10 C 2p 0.00045 0.00045 0.00435 11 H 1s 0.00004 12 H 1s 0.00004 13 C 1s 0.00000 13 C 2s 0.34119 13 C 2p 0.38281 0.01191 0.28578 14 H 1s 0.00055 15 H 1s 0.00059 16 H 1s 0.00544 17 H 1s 0.00829 18 C 1s 0.00002 18 C 2s 0.00001 18 C 2p 0.00018 0.00000 0.00004 19 H 1s 0.00001 20 H 1s 0.00001 21 C 1s 0.00001 21 C 2s 0.00001 21 C 2p 0.00000 0.00000 0.00000 22 H 1s 0.00000 23 H 1s 0.00000 24 C 1s 0.00000 24 C 2s 0.00000 24 C 2p 0.00000 0.00000 0.00000 25 H 1s 0.00000 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -104.605478 CL1 1 2.000 2 1 -25.892552 F1 2 2.000 3 1 -11.151585 C1 3 2.000 4 1 -11.076665 C2 6 2.000 5 1 -10.333438 CL1 1 2.000 6 1 -7.800307 CL1 1 2.000 7 1 -7.799742 CL1 1 2.000 8 1 -7.799723 CL1 1 2.000 9 1 -1.116847 F1 2 2.000 10 1 -0.798310 CL1 1 2.000 11 1 -0.577158 C1 3 1.166 H1 4 0.827 12 1 -0.561756 C1 3 1.135 H2 5 0.851 13 1 -0.561677 C1 3 1.032 C2 6 0.916 H1 4 0.020 (other: 0.033) 14 1 -0.544002 C 13 1.003 C2 6 0.966 (other: 0.031) 15 1 -0.521033 C2 6 1.073 H3 7 0.902 (other: 0.025) 16 1 -0.510064 C2 6 1.003 H4 8 0.969 (other: 0.028) 17 1 -0.329403 CL1 1 1.625 C1 3 0.351 (other: 0.024) 18 1 -0.299600 F1 2 1.934 C1 3 0.059 19 1 -0.280023 F1 2 1.994 20 1 -0.265037 F1 2 1.996 21 1 -0.261654 CL1 1 1.995 22 1 -0.255327 CL1 1 1.998 Localized orbitals saved to record 2102.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 1029.16 500 610 700 702 900 950 970 1013 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 1380 JKOP 2 28 206.94 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 1012 700 2100 701 702 BASIS EMBED MO BASIS BASIS BASIS BASIS GEOM RKS GEOM GEOM 1013 5100 9000 9001 5000 1800 2101 2102 BASIS EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) CPU TIMES * 34669.47 1.50 4961.40 32.20 81.23 46.30 0.87 234.92 150.50 1.12 4528.26 REAL TIME * 36380.83 SEC DISK USED * 27.83 GB SF USED * 1.60 GB GA USED * 3.44 MB (max) 3.27 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DO I = 15.00000000 SETTING BASIS = TZVP ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 6.00 3.600185270 -0.038110107 -0.737715064 10 C 6.00 1.315317413 0.238730991 1.009828067 11 H 1.00 3.389756707 -1.763619031 -1.866091320 12 H 1.00 3.609091549 1.530324782 -2.090766528 13 C 6.00 -1.209942505 0.325393831 -0.387365510 14 H 1.00 1.527616805 1.966879863 2.133837166 15 H 1.00 1.304041417 -1.331697559 2.364400761 16 H 1.00 -1.447900598 -1.413148534 -1.487526265 17 H 1.00 -1.224073877 1.912739209 -1.710908900 18 C 6.00 6.134791773 -0.113719939 0.647614812 19 H 1.00 6.129929508 -1.685526099 1.998901272 20 H 1.00 6.344381297 1.609228407 1.780344997 21 C 6.00 8.419854272 -0.378177661 -1.101508130 22 H 1.00 8.213685152 -2.098763849 -2.234330911 23 H 1.00 8.428176626 1.193120163 -2.448943328 24 C 6.00 10.942666994 -0.452099968 0.302354290 25 H 1.00 11.013471253 -2.040872089 1.621706268 26 H 1.00 12.534691334 -0.646103031 -0.999134107 27 H 1.00 11.235415806 1.274867825 1.398399222 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 24-25 2.066373572 24-26 2.065442019 24-27 2.066260902 ( 1.095362024) ( 1.528294406) ( 1.093477804) ( 1.092984847) ( 1.093418181) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 21-24-25 111.09865163 21-24-26 111.67960960 21-24-27 111.11349404 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 25-24-26 107.67980900 25-24-27 107.40220497 26-24-27 107.67081522 NUCLEAR CHARGE: 91 NUMBER OF PRIMITIVE AOS: 664 NUMBER OF SYMMETRY AOS: 613 NUMBER OF CONTRACTIONS: 418 ( 418A ) NUMBER OF CORE ORBITALS: 14 ( 14A ) NUMBER OF VALENCE ORBITALS: 57 ( 57A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 588.22817189 Eigenvalues of metric 1 0.576E-04 0.119E-03 0.280E-03 0.426E-03 0.440E-03 0.453E-03 0.509E-03 0.567E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5419.827 MB (compressed) written to integral file ( 23.0%) Node minimum: 1332.478 MB, node maximum: 1377.567 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 958563112. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 30 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2941859825. AND WROTE 358032429. INTEGRALS IN 1039 RECORDS. CPU TIME: 74.18 SEC, REAL TIME: 89.28 SEC SORT2 READ 1433313689. AND WROTE 3834383806. INTEGRALS IN 20812 RECORDS. CPU TIME: 28.20 SEC, REAL TIME: 56.42 SEC Node minimum: 958563112. Node maximum: 958628791. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 15.03 500 610 702 700 900 950 970 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 20 204.74 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 1012 1013 9001 1800 700 BASIS EMBED MO BASIS BASIS BASIS BASIS BASIS CHANGE-E GRID GEOM PROGRAMS * TOTAL INT IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CPU TIMES * 34825.07 155.58 1.50 4961.40 32.20 81.23 46.30 0.87 234.92 150.50 1.12 REAL TIME * 36585.06 SEC DISK USED * 28.12 GB SF USED * 1.60 GB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Warning: extending grid record 1800.2 from 2075 to 2211 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 107356 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 1.6 337274 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 46+ 46- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.82E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 46 Molecular orbital dump at record 2100.2 Initial occupancy: 46 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -874.60320520 1997.993778 5.95386 -2.76896 0.63223 0 start 2 0.000D+00 0.488D-02 -865.65746074 1885.743823 -53.36079 25.39018 1.05052 1 diag 3 0.131D+01 0.156D-01 -874.66894964 1955.316189 6.43852 -3.81492 0.34900 2 diag 4 0.131D+01 0.477D-02 -874.99353281 1967.211621 6.12637 -2.47564 0.40313 3 diag 5 0.341D-02 0.118D-02 -875.02295996 1966.626481 5.62075 -1.45998 0.43696 4 diag 6 0.310D-02 0.296D-03 -875.02378629 1966.119229 5.46966 -1.31317 0.40884 5 diag 7 0.666D-03 0.212D-03 -875.02453894 1966.218558 5.44384 -1.37126 0.41161 6 diag 8 0.200D-03 0.502D-04 -875.02458211 1966.254570 5.45044 -1.33270 0.41720 7 diag 9 0.536D-04 0.178D-04 -875.02458638 1966.222167 5.44481 -1.33589 0.41638 8 diag 10 0.194D-04 0.490D-05 -875.02458671 1966.223570 5.44375 -1.33435 0.41575 9 orth 11 0.416D-05 0.158D-05 -875.02458666 1966.218645 5.44373 -1.33284 0.41589 0 orth Final occupancy: 46 !RKS STATE 1.1 Energy -875.024586658476 Nuclear energy 588.22817189 One-electron energy -2380.91095776 Two-electron energy 983.10932259 SCF exchange energy -85.31723647 Factor= 0.2700 Density functional -65.45112337 XC-M06=-65.45112337 Virial quotient -1.00322256 !RKS STATE 1.1 Dipole moment 5.44372584 -1.33283809 0.41588625 Dipole moment /Debye 13.83566472 -3.38751464 1.05700818 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.492857 -24.403150 -10.158870 -10.157930 -10.147023 -10.141851 -10.134517 -10.120385 -10.097726 -10.089329 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -9.363546 -7.071549 -7.066772 -7.066703 -0.829586 -0.733727 -0.693631 -0.660246 -0.626864 -0.592907 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -0.543834 -0.508251 -0.482687 -0.447415 -0.407762 -0.368921 -0.366853 -0.339580 -0.331324 -0.320301 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.299211 -0.294639 -0.276447 -0.271036 -0.265127 -0.246891 -0.244423 -0.218743 -0.215366 -0.207749 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 -0.169853 -0.126834 -0.125890 -0.088087 -0.086927 -0.082095 0.104963 0.135451 HOMO 46.1 -0.082095 = -2.2339eV LUMO 47.1 0.104963 = 2.8562eV LUMO-HOMO 0.187058 = 5.0901eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 15.03 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 22 208.93 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 1012 1013 9001 1800 700 BASIS EMBED MO BASIS BASIS BASIS BASIS BASIS CHANGE-E GRID GEOM 1800(1) 2100 GRID RKS PROGRAMS * TOTAL KS INT IBBA CCSD(T) HF KS INT IBBA KS INT CPU TIMES * 35068.65 243.57 155.58 1.50 4961.40 32.20 81.23 46.30 0.87 234.92 150.50 REAL TIME * 36839.27 SEC DISK USED * 28.12 GB SF USED * 1.60 GB GA USED * 3.44 MB (max) 3.44 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(15) = -875.02458666 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Fock matrix read from record 2100.2 Type=RKS/TOTAL (state 1.1) Density matrix read from record 2100.2 Type=RKS/CHARGE (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Number of core orbitals: 14 ( 14 ) Number of closed-shell orbitals: 32 ( 32 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 71 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: 46 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 24 iter; Final gradient 0.81E-06 Iterative localization: IB/PM, 16 iter; Final gradient 0.55E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.588945 0.635487 1 CL1 - 2 F1 0.058359 0.020172 2 F1 - 3 C1 0.201662 0.185484 2 F1 - 1 CL1 0.058359 0.020172 3 C1 - 6 C2 0.968034 1.063601 3 C1 - 5 H2 0.931285 0.977753 3 C1 - 4 H1 0.922334 0.971094 3 C1 - 1 CL1 0.588945 0.635487 3 C1 - 2 F1 0.201662 0.185484 4 H1 - 3 C1 0.922334 0.971094 5 H2 - 3 C1 0.931285 0.977753 6 C2 - 3 C1 0.968034 1.063601 6 C2 - 13 C 0.957186 1.022628 6 C2 - 8 H4 0.927205 0.959218 6 C2 - 7 H3 0.918453 0.956513 7 H3 - 6 C2 0.918453 0.956513 8 H4 - 6 C2 0.927205 0.959218 9 C - 10 C 0.957527 1.021693 9 C - 18 C 0.957309 1.021457 9 C - 12 H 0.936362 0.964327 9 C - 11 H 0.936351 0.963887 10 C - 13 C 0.957951 1.023406 10 C - 9 C 0.957527 1.021693 10 C - 15 H 0.936127 0.962840 10 C - 14 H 0.936072 0.963392 11 H - 9 C 0.936351 0.963887 12 H - 9 C 0.936362 0.964327 13 C - 10 C 0.957951 1.023406 13 C - 6 C2 0.957186 1.022628 13 C - 16 H 0.934137 0.960548 13 C - 17 H 0.932540 0.961969 14 H - 10 C 0.936072 0.963392 15 H - 10 C 0.936127 0.962840 16 H - 13 C 0.934137 0.960548 17 H - 13 C 0.932540 0.961969 18 C - 9 C 0.957309 1.021457 18 C - 21 C 0.956420 1.019462 18 C - 19 H 0.936236 0.963706 18 C - 20 H 0.936232 0.963871 19 H - 18 C 0.936236 0.963706 20 H - 18 C 0.936232 0.963871 21 C - 24 C 0.969470 1.033663 21 C - 18 C 0.956420 1.019462 21 C - 22 H 0.938518 0.967236 21 C - 23 H 0.938498 0.967372 22 H - 21 C 0.938518 0.967236 23 H - 21 C 0.938498 0.967372 24 C - 21 C 0.969470 1.033663 24 C - 26 H 0.956106 0.984936 24 C - 25 H 0.952869 0.979792 24 C - 27 H 0.952847 0.979861 25 H - 24 C 0.952869 0.979792 26 H - 24 C 0.956106 0.984936 27 H - 24 C 0.952847 0.979861 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.708668 2 F1 0.305529 3 C1 3.663703 4 H1 0.983437 5 H2 0.985261 6 C2 3.869777 7 H3 0.993324 8 H4 0.998946 9 C 3.875267 10 C 3.874935 11 H 0.999253 12 H 0.999002 13 C 3.873935 14 H 0.999185 15 H 0.999555 16 H 0.999054 17 H 0.996580 18 C 3.874915 19 H 0.999328 20 H 0.999228 21 C 3.876632 22 H 0.998959 23 H 0.998869 24 C 3.876012 25 H 0.998795 26 H 0.998578 27 H 0.998758 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.98122 11.56663 17.54785 -0.54785 2 F1 3.99796 5.83883 9.83679 -0.83679 3 C1 3.38952 2.51724 5.90676 0.09324 4 H1 0.87130 0.87130 0.12870 5 H2 0.87860 0.87860 0.12140 6 C2 3.31265 2.73483 6.04748 -0.04748 7 H3 0.91829 0.91829 0.08171 8 H4 0.96754 0.96754 0.03246 9 C 3.31720 2.74526 6.06246 -0.06246 10 C 3.31692 2.74312 6.06005 -0.06005 11 H 0.97267 0.97267 0.02733 12 H 0.96842 0.96842 0.03158 13 C 3.31744 2.75488 6.07232 -0.07232 14 H 0.97145 0.97145 0.02855 15 H 0.97891 0.97891 0.02109 16 H 0.96924 0.96924 0.03076 17 H 0.94152 0.94152 0.05848 18 C 3.31951 2.74678 6.06629 -0.06629 19 H 0.97408 0.97408 0.02592 20 H 0.97222 0.97222 0.02778 21 C 3.31703 2.74829 6.06531 -0.06531 22 H 0.96773 0.96773 0.03227 23 H 0.96636 0.96636 0.03364 24 C 3.32999 2.79403 6.12403 -0.12403 25 H 0.96528 0.96528 0.03472 26 H 0.96230 0.96230 0.03770 27 H 0.96475 0.96475 0.03525 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.98122 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.95689 1.61402 1.99573 2 F1 1s 2.00000 2 F1 2s 1.99797 2 F1 2p 1.98802 1.86314 1.98767 3 C1 1s 1.99998 3 C1 2s 1.38954 3 C1 2p 0.93086 0.60080 0.98557 4 H1 1s 0.87130 5 H2 1s 0.87860 6 C2 1s 1.99999 6 C2 2s 1.31266 6 C2 2p 0.87499 0.95909 0.90075 7 H3 1s 0.91829 8 H4 1s 0.96754 9 C 1s 1.99999 9 C 2s 1.31721 9 C 2p 0.90090 0.93689 0.90747 10 C 1s 1.99999 10 C 2s 1.31693 10 C 2p 0.91113 0.93200 0.89999 11 H 1s 0.97267 12 H 1s 0.96842 13 C 1s 1.99999 13 C 2s 1.31745 13 C 2p 0.89112 0.94851 0.91524 14 H 1s 0.97145 15 H 1s 0.97891 16 H 1s 0.96924 17 H 1s 0.94152 18 C 1s 1.99999 18 C 2s 1.31952 18 C 2p 0.90944 0.93444 0.90289 19 H 1s 0.97408 20 H 1s 0.97222 21 C 1s 1.99999 21 C 2s 1.31704 21 C 2p 0.89881 0.93800 0.91148 22 H 1s 0.96773 23 H 1s 0.96636 24 C 1s 1.99999 24 C 2s 1.33000 24 C 2p 0.92144 0.94245 0.93014 25 H 1s 0.96528 26 H 1s 0.96230 27 H 1s 0.96475 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -101.492797 CL1 1 2.000 2 1 -24.400143 F1 2 2.000 3 1 -10.157251 C 24 2.000 4 1 -10.156369 C 21 2.000 5 1 -10.145448 C 18 2.000 6 1 -10.140338 C1 3 2.000 7 1 -10.132951 C 9 2.000 8 1 -10.118824 C 10 2.000 9 1 -10.096122 C 13 2.000 10 1 -10.087797 C2 6 2.000 11 1 -9.363351 CL1 1 2.000 12 1 -7.071538 CL1 1 2.000 13 1 -7.066759 CL1 1 2.000 14 1 -7.066700 CL1 1 2.000 15 1 -0.807140 F1 2 2.000 16 1 -0.579073 CL1 1 2.000 17 1 -0.436276 C 24 0.999 C 21 0.972 (other: 0.029) 18 1 -0.429626 C 21 1.000 C 18 0.966 (other: 0.034) 19 1 -0.419879 C 18 1.016 C 9 0.950 (other: 0.034) 20 1 -0.415479 C 24 1.037 H 26 0.949 21 1 -0.413965 C 24 1.034 H 27 0.951 22 1 -0.413956 C 24 1.034 H 25 0.951 23 1 -0.406993 C 21 1.029 H 23 0.949 (other: 0.022) 24 1 -0.406720 C 21 1.027 H 22 0.950 (other: 0.023) 25 1 -0.406596 C 9 1.020 C 10 0.947 (other: 0.034) 26 1 -0.396435 C 18 1.022 H 20 0.954 (other: 0.024) 27 1 -0.396185 C 18 1.020 H 19 0.957 (other: 0.024) 28 1 -0.390052 C 10 1.033 C 13 0.932 (other: 0.035) 29 1 -0.384591 C 9 1.027 H 12 0.950 (other: 0.023) 30 1 -0.383886 C 9 1.021 H 11 0.955 (other: 0.024) 31 1 -0.382753 C1 3 1.171 H1 4 0.821 32 1 -0.376493 C1 3 1.001 C2 6 0.941 H1 4 0.024 (other: 0.035) 33 1 -0.369188 C 10 1.023 H 14 0.953 (other: 0.024) 34 1 -0.369019 C 13 1.007 C2 6 0.954 (other: 0.039) 35 1 -0.367968 C 10 1.013 H 15 0.963 (other: 0.025) 36 1 -0.367802 C1 3 1.133 H2 5 0.849 37 1 -0.351581 C 13 1.063 H 17 0.916 (other: 0.021) 38 1 -0.349578 C2 6 1.089 H3 7 0.879 C1 3 0.022 39 1 -0.347763 C 13 1.025 H 16 0.951 (other: 0.024) 40 1 -0.342362 C2 6 1.023 H4 8 0.944 (other: 0.033) 41 1 -0.203585 CL1 1 1.543 C1 3 0.425 (other: 0.032) 42 1 -0.134310 CL1 1 1.993 43 1 -0.132715 CL1 1 1.998 44 1 -0.114987 F1 2 1.852 C1 3 0.127 (other: 0.021) 45 1 -0.098827 F1 2 1.987 46 1 -0.093242 F1 2 1.993 Localized orbitals saved to record 2100.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 15.03 500 610 702 700 900 950 970 1000 129 960 VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS 1100 1400 1410 1200 1210 1080 1600 1650 1700 1800 S T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 22 210.33 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 1012 1013 9001 1800 700 BASIS EMBED MO BASIS BASIS BASIS BASIS BASIS CHANGE-E GRID GEOM 1800(1) 2100 GRID RKS PROGRAMS * TOTAL IBBA KS INT IBBA CCSD(T) HF KS INT IBBA KS CPU TIMES * 35069.53 0.89 243.57 155.58 1.50 4961.40 32.20 81.23 46.30 0.87 234.92 REAL TIME * 36841.25 SEC DISK USED * 28.12 GB SF USED * 1.60 GB GA USED * 3.44 MB (max) 3.44 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=RKS/LOCAL(IBO) (state 1.1) Mulliken population on active atoms 1- 10 2.000004 1.999921 0.000000 0.000000 0.000000 2.001094 0.000021 0.000391 0.003427 2.010018 11- 20 2.000190 2.000038 2.000037 2.000003 2.003538 2.001016 0.000019 0.000032 0.000434 0.000000 21- 30 0.000001 0.000001 0.000004 0.000006 0.001056 0.000007 0.000009 0.009186 0.000218 0.000072 31- 40 1.988787 2.006542 0.003704 0.910054 0.001588 1.997470 0.042043 2.028128 0.031821 2.058115 41- 46 1.994564 1.991880 1.997416 2.001828 1.994639 1.990903 Total population of LMOs on active atoms = 43.0702 Atoms in active region: C1 H1 H2 F1 CL1 C2 H3 H4 MOs in active region: 34.1 31.1 46.1 42.1 41.1 45.1 43.1 36.1 2.1 14.1 1.1 13.1 12.1 11.1 16.1 6.1 44.1 15.1 32.1 10.1 38.1 40.1 Total number of electrons: 92.0000 Number of frozen electrons: 48.0000 Number of active electrons: 44.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: XC-M06 Factor: 1.0000 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 =154 Number of functions on enviorment atoms =264 Mulliken net orbital population of ALL AOs = 26.76230582 Mulliken net orbital population of active AOs = 25.44346720 Mulliken net opbital population on environment AOs = 1.31883861 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-240 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241-260 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261-280 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281-300 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301-320 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321-340 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341-360 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361-380 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381-400 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401-418 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 Keeping basis centres : 1 [CL] 2 [F] 3 [C] 4 [H] 5 [H] 6 [C] 7 [H] 8 [H] 9 [C] 10 [C] 11 [H] 12 [H] 13 [C] 14 [H] 15 [H] 16 [H] 17 [H] 18 [C] 19 [H] 20 [H] 21 [C] 22 [H] 23 [H] 24 [C] 25 [H] 26 [H] 27 [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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-240 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241-260 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261-280 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281-300 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301-320 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321-340 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341-360 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361-380 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381-400 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401-418 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 Number of functions is being trimmed from 418 to 418 Trimmed basis set is: Basis set: RE-BASIS Basis size: 418 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 13575.349682 0.000606 9 s 2035.233368 0.004698 9 s 463.225624 0.024332 9 s 131.200196 0.097400 9 s 42.853016 0.301956 9 s 15.584186 0.662336 9 s 6.206714 0.655953 9 s 2.576490 0.375856 9 s 0.576963 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 34.697232 0.011327 9 p 7.958262 0.076170 9 p 2.378083 0.301923 9 p 0.814332 0.727850 9 p 0.288875 1.000000 9 p 0.100568 1.000000 9 d 1.097000 0.577350 9 d 0.318000 0.577350 9 f 0.761000 0.258199 10 s 13575.349682 0.000606 10 s 2035.233368 0.004698 10 s 463.225624 0.024332 10 s 131.200196 0.097400 10 s 42.853016 0.301956 10 s 15.584186 0.662336 10 s 6.206714 0.655953 10 s 2.576490 0.375856 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 10 d 1.097000 0.577350 10 d 0.318000 0.577350 10 f 0.761000 0.258199 11 s 34.061341 0.025439 11 s 5.123575 0.190086 11 s 1.164663 0.852441 11 s 0.327230 1.000000 11 s 0.103072 1.000000 11 p 0.800000 1.000000 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 34.061341 0.025439 14 s 5.123575 0.190086 14 s 1.164663 0.852441 14 s 0.327230 1.000000 14 s 0.103072 1.000000 14 p 0.800000 1.000000 15 s 34.061341 0.025439 15 s 5.123575 0.190086 15 s 1.164663 0.852441 15 s 0.327230 1.000000 15 s 0.103072 1.000000 15 p 0.800000 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 16 p 0.800000 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 17 p 0.800000 1.000000 18 s 13575.349682 0.000606 18 s 2035.233368 0.004698 18 s 463.225624 0.024332 18 s 131.200196 0.097400 18 s 42.853016 0.301956 18 s 15.584186 0.662336 18 s 6.206714 0.655953 18 s 2.576490 0.375856 18 s 0.576963 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 34.697232 0.011327 18 p 7.958262 0.076170 18 p 2.378083 0.301923 18 p 0.814332 0.727850 18 p 0.288875 1.000000 18 p 0.100568 1.000000 18 d 1.097000 0.577350 18 d 0.318000 0.577350 18 f 0.761000 0.258199 19 s 34.061341 0.025439 19 s 5.123575 0.190086 19 s 1.164663 0.852441 19 s 0.327230 1.000000 19 s 0.103072 1.000000 19 p 0.800000 1.000000 20 s 34.061341 0.025439 20 s 5.123575 0.190086 20 s 1.164663 0.852441 20 s 0.327230 1.000000 20 s 0.103072 1.000000 20 p 0.800000 1.000000 21 s 13575.349682 0.000606 21 s 2035.233368 0.004698 21 s 463.225624 0.024332 21 s 131.200196 0.097400 21 s 42.853016 0.301956 21 s 15.584186 0.662336 21 s 6.206714 0.655953 21 s 2.576490 0.375856 21 s 0.576963 1.000000 21 s 0.229728 1.000000 21 s 0.095164 1.000000 21 p 34.697232 0.011327 21 p 7.958262 0.076170 21 p 2.378083 0.301923 21 p 0.814332 0.727850 21 p 0.288875 1.000000 21 p 0.100568 1.000000 21 d 1.097000 0.577350 21 d 0.318000 0.577350 21 f 0.761000 0.258199 22 s 34.061341 0.025439 22 s 5.123575 0.190086 22 s 1.164663 0.852441 22 s 0.327230 1.000000 22 s 0.103072 1.000000 22 p 0.800000 1.000000 23 s 34.061341 0.025439 23 s 5.123575 0.190086 23 s 1.164663 0.852441 23 s 0.327230 1.000000 23 s 0.103072 1.000000 23 p 0.800000 1.000000 24 s 13575.349682 0.000606 24 s 2035.233368 0.004698 24 s 463.225624 0.024332 24 s 131.200196 0.097400 24 s 42.853016 0.301956 24 s 15.584186 0.662336 24 s 6.206714 0.655953 24 s 2.576490 0.375856 24 s 0.576963 1.000000 24 s 0.229728 1.000000 24 s 0.095164 1.000000 24 p 34.697232 0.011327 24 p 7.958262 0.076170 24 p 2.378083 0.301923 24 p 0.814332 0.727850 24 p 0.288875 1.000000 24 p 0.100568 1.000000 24 d 1.097000 0.577350 24 d 0.318000 0.577350 24 f 0.761000 0.258199 25 s 34.061341 0.025439 25 s 5.123575 0.190086 25 s 1.164663 0.852441 25 s 0.327230 1.000000 25 s 0.103072 1.000000 25 p 0.800000 1.000000 26 s 34.061341 0.025439 26 s 5.123575 0.190086 26 s 1.164663 0.852441 26 s 0.327230 1.000000 26 s 0.103072 1.000000 26 p 0.800000 1.000000 27 s 34.061341 0.025439 27 s 5.123575 0.190086 27 s 1.164663 0.852441 27 s 0.327230 1.000000 27 s 0.103072 1.000000 27 p 0.800000 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 418 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 69507.990945 0.000515 1 s 10426.156880 0.003978 1 s 2373.233406 0.020456 1 s 671.564201 0.080148 1 s 218.419998 0.234548 1 s 77.572250 0.445434 1 s 28.888815 0.354668 1 s 127.105272 0.112937 1 s 39.339583 0.483735 1 s 7.674068 -1.229230 1 s 3.874563 0.672968 1 s 1.838583 0.349561 1 s 0.502291 1.000000 1 s 0.179627 1.000000 1 p 666.504233 0.003350 1 p 157.642417 0.026764 1 p 50.262521 0.123627 1 p 18.536078 0.358458 1 p 7.294053 0.616773 1 p 2.943325 1.000000 1 p 1.040497 1.000000 1 p 0.384564 1.000000 1 p 0.130696 1.000000 1 d 4.610000 0.105458 1 d 1.011000 0.527289 1 d 0.339000 0.577350 1 f 0.706000 0.258199 2 s 35479.100441 0.000562 2 s 5318.472898 0.004355 2 s 1210.481098 0.022618 2 s 342.855181 0.091403 2 s 112.019432 0.291169 2 s 40.714740 0.677727 2 s 16.039678 0.632964 2 s 6.503819 0.401365 2 s 1.544048 1.000000 2 s 0.612235 1.000000 2 s 0.240280 1.000000 2 p 80.233900 0.012321 2 p 18.594011 0.085713 2 p 5.686790 0.326331 2 p 1.951101 0.699711 2 p 0.669702 1.000000 2 p 0.216513 1.000000 2 d 3.107000 0.577350 2 d 0.855000 0.577350 2 f 1.917000 0.258199 3 s 13575.349682 0.000606 3 s 2035.233368 0.004698 3 s 463.225624 0.024332 3 s 131.200196 0.097400 3 s 42.853016 0.301956 3 s 15.584186 0.662336 3 s 6.206714 0.655953 3 s 2.576490 0.375856 3 s 0.576963 1.000000 3 s 0.229728 1.000000 3 s 0.095164 1.000000 3 p 34.697232 0.011327 3 p 7.958262 0.076170 3 p 2.378083 0.301923 3 p 0.814332 0.727850 3 p 0.288875 1.000000 3 p 0.100568 1.000000 3 d 1.097000 0.577350 3 d 0.318000 0.577350 3 f 0.761000 0.258199 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 34.061341 0.025439 5 s 5.123575 0.190086 5 s 1.164663 0.852441 5 s 0.327230 1.000000 5 s 0.103072 1.000000 5 p 0.800000 1.000000 6 s 13575.349682 0.000606 6 s 2035.233368 0.004698 6 s 463.225624 0.024332 6 s 131.200196 0.097400 6 s 42.853016 0.301956 6 s 15.584186 0.662336 6 s 6.206714 0.655953 6 s 2.576490 0.375856 6 s 0.576963 1.000000 6 s 0.229728 1.000000 6 s 0.095164 1.000000 6 p 34.697232 0.011327 6 p 7.958262 0.076170 6 p 2.378083 0.301923 6 p 0.814332 0.727850 6 p 0.288875 1.000000 6 p 0.100568 1.000000 6 d 1.097000 0.577350 6 d 0.318000 0.577350 6 f 0.761000 0.258199 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 34.061341 0.025439 8 s 5.123575 0.190086 8 s 1.164663 0.852441 8 s 0.327230 1.000000 8 s 0.103072 1.000000 8 p 0.800000 1.000000 9 s 13575.349682 0.000606 9 s 2035.233368 0.004698 9 s 463.225624 0.024332 9 s 131.200196 0.097400 9 s 42.853016 0.301956 9 s 15.584186 0.662336 9 s 6.206714 0.655953 9 s 2.576490 0.375856 9 s 0.576963 1.000000 9 s 0.229728 1.000000 9 s 0.095164 1.000000 9 p 34.697232 0.011327 9 p 7.958262 0.076170 9 p 2.378083 0.301923 9 p 0.814332 0.727850 9 p 0.288875 1.000000 9 p 0.100568 1.000000 9 d 1.097000 0.577350 9 d 0.318000 0.577350 9 f 0.761000 0.258199 10 s 13575.349682 0.000606 10 s 2035.233368 0.004698 10 s 463.225624 0.024332 10 s 131.200196 0.097400 10 s 42.853016 0.301956 10 s 15.584186 0.662336 10 s 6.206714 0.655953 10 s 2.576490 0.375856 10 s 0.576963 1.000000 10 s 0.229728 1.000000 10 s 0.095164 1.000000 10 p 34.697232 0.011327 10 p 7.958262 0.076170 10 p 2.378083 0.301923 10 p 0.814332 0.727850 10 p 0.288875 1.000000 10 p 0.100568 1.000000 10 d 1.097000 0.577350 10 d 0.318000 0.577350 10 f 0.761000 0.258199 11 s 34.061341 0.025439 11 s 5.123575 0.190086 11 s 1.164663 0.852441 11 s 0.327230 1.000000 11 s 0.103072 1.000000 11 p 0.800000 1.000000 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 34.061341 0.025439 14 s 5.123575 0.190086 14 s 1.164663 0.852441 14 s 0.327230 1.000000 14 s 0.103072 1.000000 14 p 0.800000 1.000000 15 s 34.061341 0.025439 15 s 5.123575 0.190086 15 s 1.164663 0.852441 15 s 0.327230 1.000000 15 s 0.103072 1.000000 15 p 0.800000 1.000000 16 s 34.061341 0.025439 16 s 5.123575 0.190086 16 s 1.164663 0.852441 16 s 0.327230 1.000000 16 s 0.103072 1.000000 16 p 0.800000 1.000000 17 s 34.061341 0.025439 17 s 5.123575 0.190086 17 s 1.164663 0.852441 17 s 0.327230 1.000000 17 s 0.103072 1.000000 17 p 0.800000 1.000000 18 s 13575.349682 0.000606 18 s 2035.233368 0.004698 18 s 463.225624 0.024332 18 s 131.200196 0.097400 18 s 42.853016 0.301956 18 s 15.584186 0.662336 18 s 6.206714 0.655953 18 s 2.576490 0.375856 18 s 0.576963 1.000000 18 s 0.229728 1.000000 18 s 0.095164 1.000000 18 p 34.697232 0.011327 18 p 7.958262 0.076170 18 p 2.378083 0.301923 18 p 0.814332 0.727850 18 p 0.288875 1.000000 18 p 0.100568 1.000000 18 d 1.097000 0.577350 18 d 0.318000 0.577350 18 f 0.761000 0.258199 19 s 34.061341 0.025439 19 s 5.123575 0.190086 19 s 1.164663 0.852441 19 s 0.327230 1.000000 19 s 0.103072 1.000000 19 p 0.800000 1.000000 20 s 34.061341 0.025439 20 s 5.123575 0.190086 20 s 1.164663 0.852441 20 s 0.327230 1.000000 20 s 0.103072 1.000000 20 p 0.800000 1.000000 21 s 13575.349682 0.000606 21 s 2035.233368 0.004698 21 s 463.225624 0.024332 21 s 131.200196 0.097400 21 s 42.853016 0.301956 21 s 15.584186 0.662336 21 s 6.206714 0.655953 21 s 2.576490 0.375856 21 s 0.576963 1.000000 21 s 0.229728 1.000000 21 s 0.095164 1.000000 21 p 34.697232 0.011327 21 p 7.958262 0.076170 21 p 2.378083 0.301923 21 p 0.814332 0.727850 21 p 0.288875 1.000000 21 p 0.100568 1.000000 21 d 1.097000 0.577350 21 d 0.318000 0.577350 21 f 0.761000 0.258199 22 s 34.061341 0.025439 22 s 5.123575 0.190086 22 s 1.164663 0.852441 22 s 0.327230 1.000000 22 s 0.103072 1.000000 22 p 0.800000 1.000000 23 s 34.061341 0.025439 23 s 5.123575 0.190086 23 s 1.164663 0.852441 23 s 0.327230 1.000000 23 s 0.103072 1.000000 23 p 0.800000 1.000000 24 s 13575.349682 0.000606 24 s 2035.233368 0.004698 24 s 463.225624 0.024332 24 s 131.200196 0.097400 24 s 42.853016 0.301956 24 s 15.584186 0.662336 24 s 6.206714 0.655953 24 s 2.576490 0.375856 24 s 0.576963 1.000000 24 s 0.229728 1.000000 24 s 0.095164 1.000000 24 p 34.697232 0.011327 24 p 7.958262 0.076170 24 p 2.378083 0.301923 24 p 0.814332 0.727850 24 p 0.288875 1.000000 24 p 0.100568 1.000000 24 d 1.097000 0.577350 24 d 0.318000 0.577350 24 f 0.761000 0.258199 25 s 34.061341 0.025439 25 s 5.123575 0.190086 25 s 1.164663 0.852441 25 s 0.327230 1.000000 25 s 0.103072 1.000000 25 p 0.800000 1.000000 26 s 34.061341 0.025439 26 s 5.123575 0.190086 26 s 1.164663 0.852441 26 s 0.327230 1.000000 26 s 0.103072 1.000000 26 p 0.800000 1.000000 27 s 34.061341 0.025439 27 s 5.123575 0.190086 27 s 1.164663 0.852441 27 s 0.327230 1.000000 27 s 0.103072 1.000000 27 p 0.800000 1.000000 ======================================= Switching to Trimmed basis from ORBITAL - Flag suscessfully set Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 H 0.00 3.389756707 -1.763619031 -1.866091320 12 H 0.00 3.609091549 1.530324782 -2.090766528 13 C 0.00 -1.209942505 0.325393831 -0.387365510 14 H 0.00 1.527616805 1.966879863 2.133837166 15 H 0.00 1.304041417 -1.331697559 2.364400761 16 H 0.00 -1.447900598 -1.413148534 -1.487526265 17 H 0.00 -1.224073877 1.912739209 -1.710908900 18 C 0.00 6.134791773 -0.113719939 0.647614812 19 H 0.00 6.129929508 -1.685526099 1.998901272 20 H 0.00 6.344381297 1.609228407 1.780344997 21 C 0.00 8.419854272 -0.378177661 -1.101508130 22 H 0.00 8.213685152 -2.098763849 -2.234330911 23 H 0.00 8.428176626 1.193120163 -2.448943328 24 C 0.00 10.942666994 -0.452099968 0.302354290 25 H 0.00 11.013471253 -2.040872089 1.621706268 26 H 0.00 12.534691334 -0.646103031 -0.999134107 27 H 0.00 11.235415806 1.274867825 1.398399222 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 24-25 2.066373572 24-26 2.065442019 24-27 2.066260902 ( 1.095362024) ( 1.528294406) ( 1.093477804) ( 1.092984847) ( 1.093418181) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 21-24-25 111.09865163 21-24-26 111.67960960 21-24-27 111.11349404 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 25-24-26 107.67980900 25-24-27 107.40220497 26-24-27 107.67081522 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 664 NUMBER OF SYMMETRY AOS: 613 NUMBER OF CONTRACTIONS: 418 ( 418A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.576E-04 0.119E-03 0.280E-03 0.426E-03 0.440E-03 0.453E-03 0.509E-03 0.567E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5419.827 MB (compressed) written to integral file ( 23.0%) Node minimum: 1329.857 MB, node maximum: 1367.343 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 958563112. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 30 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2941859825. AND WROTE 358032429. INTEGRALS IN 1039 RECORDS. CPU TIME: 75.49 SEC, REAL TIME: 87.52 SEC SORT2 READ 1433313689. AND WROTE 3834383806. INTEGRALS IN 20828 RECORDS. CPU TIME: 24.31 SEC, REAL TIME: 58.26 SEC Node minimum: 958563112. Node maximum: 958628791. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Use fine grid record 1800.2 for energy threshold 1.0D-06 Warning: extending grid record 1800.2 from 2075 to 2211 words Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 107356 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 0.4 Created sensible starting orbitals ekern(old,new): -86.901563167720951 139.01966210987209 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 CL S def2-TZVP selected for orbital group 1 Library entry CL P def2-TZVP selected for orbital group 1 Library entry CL D def2-TZVP selected for orbital group 1 Library entry CL F def2-TZVP selected for orbital group 1 Library entry F S def2-TZVP selected for orbital group 2 Library entry F P def2-TZVP selected for orbital group 2 Library entry F D def2-TZVP selected for orbital group 2 Library entry F F def2-TZVP selected for orbital group 2 Library entry C S def2-TZVP selected for orbital group 3 Library entry C P def2-TZVP selected for orbital group 3 Library entry C D def2-TZVP selected for orbital group 3 Library entry C F def2-TZVP selected for orbital group 3 Library entry H S def2-TZVP selected for orbital group 4 Library entry H P def2-TZVP selected for orbital group 4 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 CL1 17.00 -7.143081603 -3.076823730 -0.239976321 2 F1 9.00 -5.333602698 4.815696798 -0.526744150 3 C1 6.00 -5.939403540 0.799809575 -0.039068198 4 H1 1.00 -5.937211458 1.095644310 -2.041045944 5 H2 1.00 -7.575318659 1.473230487 0.950577594 6 C2 6.00 -3.474136758 0.664025194 1.363841800 7 H3 1.00 -3.307340082 2.471727756 2.342249391 8 H4 1.00 -3.539627107 -0.858385415 2.760714123 9 C 0.00 3.600185270 -0.038110107 -0.737715064 10 C 0.00 1.315317413 0.238730991 1.009828067 11 H 0.00 3.389756707 -1.763619031 -1.866091320 12 H 0.00 3.609091549 1.530324782 -2.090766528 13 C 0.00 -1.209942505 0.325393831 -0.387365510 14 H 0.00 1.527616805 1.966879863 2.133837166 15 H 0.00 1.304041417 -1.331697559 2.364400761 16 H 0.00 -1.447900598 -1.413148534 -1.487526265 17 H 0.00 -1.224073877 1.912739209 -1.710908900 18 C 0.00 6.134791773 -0.113719939 0.647614812 19 H 0.00 6.129929508 -1.685526099 1.998901272 20 H 0.00 6.344381297 1.609228407 1.780344997 21 C 0.00 8.419854272 -0.378177661 -1.101508130 22 H 0.00 8.213685152 -2.098763849 -2.234330911 23 H 0.00 8.428176626 1.193120163 -2.448943328 24 C 0.00 10.942666994 -0.452099968 0.302354290 25 H 0.00 11.013471253 -2.040872089 1.621706268 26 H 0.00 12.534691334 -0.646103031 -0.999134107 27 H 0.00 11.235415806 1.274867825 1.398399222 Bond lengths in Bohr (Angstrom) 1-3 4.064171592 3-4 2.023718827 3-5 2.027094669 3-6 2.839741919 6-7 2.062253888 ( 2.150666988) ( 1.070905885) ( 1.072692303) ( 1.502726709) ( 1.091297761) 6- 8 2.067190203 6-13 2.882355609 9-10 2.889838942 9-11 2.072412653 9-12 2.071428393 ( 1.093909946) ( 1.525276902) ( 1.529236912) ( 1.096673547) ( 1.096152700) 9-18 2.889478471 10-13 2.887316746 10-14 2.072429977 10-15 2.073943143 13-16 2.071112575 ( 1.529046159) ( 1.527902222) ( 1.096682715) ( 1.097483448) ( 1.095985576) 13-17 2.066792721 18-19 2.072817730 18-20 2.072572421 18-21 2.889788847 21-22 2.070316399 ( 1.093699608) ( 1.096887905) ( 1.096758093) ( 1.529210402) ( 1.095564258) 21-23 2.069934232 21-24 2.888057865 24-25 2.066373572 24-26 2.065442019 24-27 2.066260902 ( 1.095362024) ( 1.528294406) ( 1.093477804) ( 1.092984847) ( 1.093418181) Bond angles 1-3-4 95.21285914 1-3-5 95.85432094 1-3-6 103.64615494 3-6-7 105.22948449 3- 6- 8 109.97090186 3- 6-13 112.79366595 4- 3- 5 115.80276585 4- 3- 6 119.65454648 5- 3- 6 118.37881838 6-13-10 113.36307275 6-13-16 109.33544431 6-13-17 107.06590513 7- 6- 8 109.11885369 7- 6-13 109.12904627 8- 6-13 110.42089120 9-10-13 113.68812808 9-10-14 109.07870617 9-10-15 109.07009732 9-18-19 109.28912620 9-18-20 109.20700814 9-18-21 113.94273030 10- 9-11 109.19204055 10- 9-12 109.01798456 10- 9-18 113.96204739 10-13-16 109.41083830 10-13-17 109.81104211 11- 9-12 105.97501405 11- 9-18 109.16702429 12- 9-18 109.22084764 13-10-14 109.08793393 13-10-15 109.51364399 14-10-15 106.12566328 16-13-17 107.68260861 18-21-22 109.17792897 18-21-23 109.13035829 18-21-24 113.50670211 19-18-20 105.92177803 19-18-21 109.08950754 20-18-21 109.08178966 21-24-25 111.09865163 21-24-26 111.67960960 21-24-27 111.11349404 22-21-23 105.96721080 22-21-24 109.37163769 23-21-24 109.41100263 25-24-26 107.67980900 25-24-27 107.40220497 26-24-27 107.67081522 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 664 NUMBER OF SYMMETRY AOS: 613 NUMBER OF CONTRACTIONS: 418 ( 418A ) NUMBER OF CORE ORBITALS: 8 ( 8A ) NUMBER OF VALENCE ORBITALS: 20 ( 20A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 139.01966211 Eigenvalues of metric 1 0.576E-04 0.119E-03 0.280E-03 0.426E-03 0.440E-03 0.453E-03 0.509E-03 0.567E-03 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5420.351 MB (compressed) written to integral file ( 23.0%) Node minimum: 1293.681 MB, node maximum: 1391.722 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 958563112. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 30 SEGMENT LENGTH: 31999984 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 2941859825. AND WROTE 358032429. INTEGRALS IN 1039 RECORDS. CPU TIME: 70.14 SEC, REAL TIME: 85.91 SEC SORT2 READ 1433313689. AND WROTE 3834383806. INTEGRALS IN 20880 RECORDS. CPU TIME: 26.47 SEC, REAL TIME: 68.39 SEC Node minimum: 958563112. Node maximum: 958628791. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.88 500 610 700 900 950 970 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 23 221.73 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 1012 1013 700 2100 5100 BASIS EMBED MO BASIS BASIS BASIS BASIS BASIS GEOM RKS EMBED MO 9000 9001 5000 POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT IBBA KS INT IBBA CCSD(T) HF KS INT IBBA CPU TIMES * 35468.52 149.68 0.89 243.57 155.58 1.50 4961.40 32.20 81.23 46.30 0.87 REAL TIME * 37357.62 SEC DISK USED * 28.12 GB SF USED * 1.60 GB GA USED * 3.44 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group M06=XC-M06 Functional: XC-M06(via MFM 1.6) Gradient terms: 1 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2700 Functional: XC-M06 Factor: 1.0000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 107356 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 1.5 337274 words reserved for DFT integration PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 NUMBER OF ELECTRONS: 22+ 22- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/CANONIAL (state 1.0) Initial occupancy: 22 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 -875.02458672 873.184187 7.71994 -1.85765 0.39502 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 107356 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 0.4 2 0.000D+00 0.672D-05 -875.02458590 873.168133 7.72054 -1.85302 0.39449 1 diag 3 0.215D-04 0.139D-04 -875.02458698 873.178587 7.72018 -1.85615 0.39484 2 diag 4 0.142D-04 0.146D-06 -875.02458692 873.178812 7.72017 -1.85612 0.39485 3 diag 5 0.134D-06 0.187D-07 -875.02458697 873.178744 7.72016 -1.85614 0.39484 0 orth Final occupancy: 22 !RKS STATE 1.1 Energy -875.024586969181 Nuclear energy -86.90156317 One-electron energy -1186.62985358 Two-electron energy 436.58937221 Projector correction 0.3197E-07 SCF exchange energy -49.89421393 Factor= 0.2700 Density functional -38.08254246 XC-M06=-38.08254246 Virial quotient -1.36978198 !RKS STATE 1.1 Dipole moment 7.72016137 -1.85614316 0.39484468 Dipole moment /Debye 19.62140774 -4.71753632 1.00352935 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -101.492904 -24.402706 -10.141928 -10.089348 -9.363587 -7.071590 -7.066813 -7.066744 -0.829292 -0.648768 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.593792 -0.471380 -0.330268 -0.281378 -0.268600 -0.238955 -0.171947 -0.127254 -0.126300 -0.088246 21.1 22.1 23.1 24.1 -0.086886 -0.081954 0.104963 0.135451 HOMO 22.1 -0.081954 = -2.2301eV LUMO 23.1 0.104963 = 2.8562eV LUMO-HOMO 0.186917 = 5.0863eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 13.88 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 25 225.37 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 1012 1013 700 2100 5100 BASIS EMBED MO BASIS BASIS BASIS BASIS BASIS GEOM RKS EMBED MO 9000 9001 5000 1800 2101 POTENTIA CHANGE-E PROJECT GRID RKS PROGRAMS * TOTAL KS INT IBBA KS INT IBBA CCSD(T) HF KS INT CPU TIMES * 35577.88 109.36 149.68 0.89 243.57 155.58 1.50 4961.40 32.20 81.23 46.30 REAL TIME * 37471.60 SEC DISK USED * 28.12 GB SF USED * 1.60 GB GA USED * 3.44 MB (max) 3.44 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(15) = -875.02458697 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 22+ 22- 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 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -873.36482067 800.333192 7.72016 -1.85614 0.39484 0 start 2 0.000D+00 0.379D-02 -873.40642466 799.200418 7.84159 -1.99405 0.39367 1 diag 3 0.279D-02 0.497D-03 -873.40876941 799.761001 7.87124 -2.00626 0.41099 2 diag 4 0.514D-03 0.186D-03 -873.40916560 799.658476 7.88450 -1.98788 0.41396 3 diag 5 0.121D-03 0.797D-04 -873.40924937 799.605463 7.88901 -1.98640 0.41661 4 diag 6 0.603D-04 0.224D-04 -873.40925898 799.649139 7.89084 -1.98632 0.41850 5 diag 7 0.243D-04 0.838D-05 -873.40926042 799.640888 7.89194 -1.98400 0.41915 6 diag 8 0.140D-04 0.259D-05 -873.40926057 799.639605 7.89208 -1.98404 0.41933 7 orth 9 0.459D-05 0.747D-06 -873.40926058 799.640468 7.89217 -1.98379 0.41938 8 diag 10 0.137D-05 0.171D-06 -873.40926058 799.640418 7.89219 -1.98377 0.41939 0 orth Final occupancy: 22 !RHF STATE 1.1 Energy -873.409260583416 Nuclear energy -86.90156317 One-electron energy -1186.32790649 Two-electron energy 399.82020904 Projector correction 0.2842E-07 Virial quotient -1.36783651 !RHF STATE 1.1 Dipole moment 7.89219122 -1.98377470 0.41938597 Dipole moment /Debye 20.05863535 -5.04192211 1.06590298 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -104.605679 -25.896847 -11.153265 -11.078448 -10.333854 -7.800410 -7.799837 -7.799816 -1.161402 -0.909374 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.832991 -0.691192 -0.499092 -0.431300 -0.418891 -0.385678 -0.296644 -0.264424 -0.259384 -0.248473 21.1 22.1 23.1 24.1 -0.247146 -0.229597 0.132480 0.173502 HOMO 22.1 -0.229597 = -6.2477eV LUMO 23.1 0.132480 = 3.6050eV LUMO-HOMO 0.362077 = 9.8526eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 13.88 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 26 232.49 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 1012 1013 700 2100 5100 BASIS EMBED MO BASIS BASIS BASIS BASIS BASIS GEOM RKS EMBED MO 9000 9001 5000 1800 2101 2102 POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL HF KS INT IBBA KS INT IBBA CCSD(T) HF KS CPU TIMES * 35731.64 153.75 109.36 149.68 0.89 243.57 155.58 1.50 4961.40 32.20 81.23 REAL TIME * 37637.12 SEC DISK USED * 28.12 GB SF USED * 1.60 GB GA USED * 3.44 MB (max) 3.44 MB (current) ********************************************************************************************************************************** 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: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Number of external orbitals: 396 ( 396 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 14 Number of N-2 electron functions: 105 Number of singly external CSFs: 5544 Number of doubly external CSFs: 15370740 Total number of CSFs: 15376285 Length of J-op integral file: 0.00 MB Length of K-op integral file: 12.03 MB Length of 3-ext integral record: 0.00 MB For full I/O caching in triples, increase memory by 563.69 Mwords to 1063.97 Mwords. Multipassing necessary in transformation. To avoid, increase memory by 82.36 Mwords. Integral transformation finished. Total CPU: 888.94 sec, npass= 2 Memory used: 463.10 MW Reference energy: -873.40926062 MP2 singlet pair energy: -0.50953741 MP2 triplet pair energy: -0.29101336 MP2 correlation energy: -0.80055077 MP2 total energy: -874.20981139 SCS-MP2 correlation energy: -0.79251988 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -874.20178050 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME 1 1.25275079 -0.84039018 -874.24965080 -0.03983940 -0.01688576 0.65D-02 0.41D-02 1 1 1384.22 500.90 2 1.27012402 -0.84160700 -874.25086762 -0.00121682 -0.01909697 0.14D-03 0.88D-03 2 2 1882.96 520.75 3 1.27791618 -0.84209761 -874.25135823 -0.00049061 -0.00349586 0.27D-03 0.59D-04 3 3 2386.64 527.68 4 1.28123543 -0.84201381 -874.25127443 0.00008380 -0.00115631 0.60D-04 0.10D-04 4 4 2890.36 530.81 5 1.28369328 -0.84194447 -874.25120509 0.00006934 -0.00055377 0.10D-04 0.25D-05 5 5 3392.98 530.45 6 1.28474876 -0.84192606 -874.25118668 0.00001841 -0.00011173 0.24D-05 0.37D-06 6 6 3893.26 529.99 7 1.28515890 -0.84190328 -874.25116390 0.00002277 -0.00002656 0.24D-06 0.11D-06 6 1 4399.70 529.06 8 1.28527549 -0.84189599 -874.25115661 0.00000730 -0.00002099 0.10D-06 0.17D-07 6 2 4893.30 528.58 9 1.28527547 -0.84189803 -874.25115865 -0.00000205 0.00000638 0.24D-07 0.55D-08 6 3 5397.10 528.18 10 1.28530646 -0.84189526 -874.25115588 0.00000277 -0.00000611 0.43D-08 0.17D-08 6 4 5898.10 528.04 11 1.28529885 -0.84189617 -874.25115678 -0.00000090 0.00000153 0.12D-08 0.29D-09 6 6 6398.30 527.63 12 1.28529868 -0.84189616 -874.25115678 0.00000001 0.00000023 0.19D-09 0.93D-10 6 5 6902.34 526.87 Norm of t1 vector: 0.12282444 S-energy: 0.00000005 T1 diagnostic: 0.01641311 D1 diagnostic: 0.07401135 CPU time for triples: 2249.55 sec for i = 1 - 4 / 14 (~ 2.9 % done) CPU time for triples: 2237.28 sec for i = 5 - 8 / 14 (~ 20.5 % done) CPU time for triples: 2531.02 sec for i = 9 - 10 / 14 (~ 38.5 % done) CPU time for triples: 3092.60 sec for i = 11 - 11 / 14 (~ 50.4 % done) CPU time for triples: 2239.65 sec for i = 12 - 12 / 14 (~ 64.5 % done) CPU time for triples: 3344.26 sec for i = 13 - 13 / 14 (~ 81.0 % done) CPU time for triples: 3363.12 sec for i = 14 - 14 / 14 ( 100.0 % done) Total CPU time for triples: 19063.19 sec RESULTS ======= Reference energy -873.409260619115 CCSD singlet pair energy -0.573345301311 CCSD triplet pair energy -0.268550907245 CCSD correlation energy -0.841896156069 Triples (T) contribution -0.031515729032 Total correlation energy -0.873411885101 CCSD total energy -874.251156775184 CCSD[T] energy -874.284739406782 CCSD-T energy -874.281980331999 !CCSD(T) total energy -874.282672504217 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 894.80 27.26 922.06 947.07 CCSD iterations 6007.96 77.75 6085.71 6325.41 Triples 19063.19 61.57 19124.76 19194.76 Program statistics: Available memory in ccsd: 499999116 Min. memory needed in ccsd: 38111367 Max. memory used in ccsd: 52172183 Max. memory used in cckext: 38273880 (12 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3723.69 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 26 232.49 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 1012 1013 700 2100 5100 BASIS EMBED MO BASIS BASIS BASIS BASIS BASIS GEOM RKS EMBED MO 9000 9001 5000 1800 2101 2102 POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) HF CPU TIMES * 61699.61 25967.89 153.75 109.36 149.68 0.89 243.57 155.58 1.50 4961.40 32.20 REAL TIME * 64113.47 SEC DISK USED * 31.77 GB SF USED * 5.11 GB GA USED * 3.44 MB (max) 3.44 MB (current) ********************************************************************************************************************************** SETTING FINAL(15) = -874.28267250 AU SETTING CORRECT(15) = 0.00000031 AU SETTING FINAL_CORRECT(15) = -874.28267219 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Fock matrix read from record 2102.2 Type=RHF/TOTAL (state 1.1) Density matrix read from record 2102.2 Type=RHF/CHARGE (state 1.1) Orbital energies read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of core orbitals: 8 ( 8 ) Number of closed-shell orbitals: 14 ( 14 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 71 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: 22 orbitals, occupancy 2.000 Iterative zero bond-dipole orthogonalization: 25 iter; Final gradient 0.74E-06 Iterative localization: IB/PM, 14 iter; Final gradient 0.57E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 CL1 - 3 C1 0.546240 0.760595 1 CL1 - 2 F1 0.021230 0.006726 2 F1 - 3 C1 0.101465 0.120414 2 F1 - 1 CL1 0.021230 0.006726 3 C1 - 6 C2 0.957963 1.073911 3 C1 - 5 H2 0.936970 0.984922 3 C1 - 4 H1 0.928985 0.979890 3 C1 - 1 CL1 0.546240 0.760595 3 C1 - 2 F1 0.101465 0.120414 4 H1 - 3 C1 0.928985 0.979890 5 H2 - 3 C1 0.936970 0.984922 6 C2 - 3 C1 0.957963 1.073911 6 C2 - 13 C 0.956229 2.767186 6 C2 - 8 H4 0.943634 0.986172 6 C2 - 7 H3 0.937364 0.981826 7 H3 - 6 C2 0.937364 0.981826 8 H4 - 6 C2 0.943634 0.986172 13 C - 6 C2 0.956229 2.767186 Valency analysis: CEN ATOM TOT.VALENCE 1 CL1 0.616597 2 F1 0.146531 3 C1 3.518985 4 H1 0.982588 5 H2 0.984384 6 C2 3.863807 7 H3 0.995178 8 H4 0.999733 9 C 0.003453 10 C 0.012890 11 H 0.000073 12 H 0.000079 13 C 1.023789 14 H 0.001107 15 H 0.001192 16 H 0.010862 17 H 0.016522 18 C 0.000635 19 H 0.000007 20 H 0.000008 21 C 0.000091 22 H 0.000001 23 H 0.000001 24 C 0.000032 25 H 0.000000 26 H 0.000012 27 H 0.000000 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 CL1 5.97876 11.64463 17.62339 -0.62339 2 F1 3.99802 5.92657 9.92459 -0.92459 3 C1 3.38791 2.38885 5.77676 0.22324 4 H1 0.86805 0.86805 0.13195 5 H2 0.87503 0.87503 0.12497 6 C2 3.30150 2.67075 5.97225 0.02775 7 H3 0.93056 0.93056 0.06944 8 H4 0.98365 0.98365 0.01635 9 C 0.00064 0.00109 0.00173 -0.00173 10 C 0.00112 0.00534 0.00646 -0.00646 11 H 0.00004 0.00004 -0.00004 12 H 0.00004 0.00004 -0.00004 13 C 0.34172 0.68045 1.02217 -1.02217 14 H 0.00055 0.00055 -0.00055 15 H 0.00060 0.00060 -0.00060 16 H 0.00545 0.00545 -0.00545 17 H 0.00830 0.00830 -0.00830 18 C 0.00008 0.00024 0.00032 -0.00032 19 H 0.00000 0.00000 -0.00000 20 H 0.00000 0.00000 -0.00000 21 C 0.00001 0.00003 0.00005 -0.00005 22 H 0.00000 0.00000 -0.00000 23 H 0.00000 0.00000 -0.00000 24 C 0.00000 0.00001 0.00002 -0.00002 25 H 0.00000 0.00000 -0.00000 26 H 0.00001 0.00001 -0.00001 27 H 0.00000 0.00000 -0.00000 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 CL1 1s 2.00000 1 CL1 2s 2.00000 1 CL1 3s 1.97876 1 CL1 2p 2.00000 2.00000 2.00000 1 CL1 3p 1.96449 1.68335 1.99680 2 F1 1s 2.00000 2 F1 2s 1.99802 2 F1 2p 1.99435 1.93894 1.99328 3 C1 1s 1.99998 3 C1 2s 1.38793 3 C1 2p 0.93498 0.46075 0.99313 4 H1 1s 0.86805 5 H2 1s 0.87503 6 C2 1s 1.99998 6 C2 2s 1.30151 6 C2 2p 0.85471 0.93871 0.87734 7 H3 1s 0.93056 8 H4 1s 0.98365 9 C 1s 0.00000 9 C 2s 0.00064 9 C 2p 0.00019 0.00001 0.00089 10 C 1s 0.00000 10 C 2s 0.00112 10 C 2p 0.00045 0.00045 0.00445 11 H 1s 0.00004 12 H 1s 0.00004 13 C 1s 0.00000 13 C 2s 0.34172 13 C 2p 0.38222 0.01191 0.28632 14 H 1s 0.00055 15 H 1s 0.00060 16 H 1s 0.00545 17 H 1s 0.00830 18 C 1s 0.00000 18 C 2s 0.00008 18 C 2p 0.00010 0.00000 0.00014 19 H 1s 0.00000 20 H 1s 0.00000 21 C 1s 0.00000 21 C 2s 0.00001 21 C 2p 0.00000 0.00000 0.00003 22 H 1s 0.00000 23 H 1s 0.00000 24 C 1s 0.00000 24 C 2s 0.00000 24 C 2p 0.00000 0.00000 0.00001 25 H 1s 0.00000 26 H 1s 0.00001 27 H 1s 0.00000 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -104.605570 CL1 1 2.000 2 1 -25.892649 F1 2 2.000 3 1 -11.151736 C1 3 2.000 4 1 -11.076927 C2 6 2.000 5 1 -10.333528 CL1 1 2.000 6 1 -7.800398 CL1 1 2.000 7 1 -7.799832 CL1 1 2.000 8 1 -7.799814 CL1 1 2.000 9 1 -1.116947 F1 2 2.000 10 1 -0.798399 CL1 1 2.000 11 1 -0.577295 C1 3 1.166 H1 4 0.827 12 1 -0.561952 C1 3 1.135 H2 5 0.851 13 1 -0.561802 C1 3 1.031 C2 6 0.916 H1 4 0.020 (other: 0.033) 14 1 -0.543949 C 13 1.004 C2 6 0.965 (other: 0.032) 15 1 -0.521209 C2 6 1.073 H3 7 0.902 (other: 0.025) 16 1 -0.510227 C2 6 1.003 H4 8 0.969 (other: 0.028) 17 1 -0.329488 CL1 1 1.625 C1 3 0.351 (other: 0.024) 18 1 -0.299680 F1 2 1.934 C1 3 0.059 19 1 -0.280095 F1 2 1.994 20 1 -0.265108 F1 2 1.996 21 1 -0.261729 CL1 1 1.995 22 1 -0.255411 CL1 1 1.998 Localized orbitals saved to record 2102.2 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3723.69 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 26 233.90 1000 520 4100 1001 1002 1003 1004 1005 1006 1007 BASIS MCVARS EMBED MO BASIS BASIS BASIS BASIS BASIS BASIS BASIS 1008 4100(1) 1009 1010 1011 1012 1013 700 2100 5100 BASIS EMBED MO BASIS BASIS BASIS BASIS BASIS GEOM RKS EMBED MO 9000 9001 5000 1800 2101 2102 POTENTIA CHANGE-E PROJECT GRID RKS RHF PROGRAMS * TOTAL IBBA CCSD(T) HF KS INT IBBA KS INT IBBA CCSD(T) CPU TIMES * 61700.87 1.22 25967.89 153.75 109.36 149.68 0.89 243.57 155.58 1.50 4961.40 REAL TIME * 64117.25 SEC DISK USED * 31.77 GB SF USED * 5.11 GB GA USED * 3.44 MB (max) 3.44 MB (current) ********************************************************************************************************************************** PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) DEN CANONICAL CORRECT FINAL_CORRECT 3.00D-01 -875.0245867 -2.79967041D+00 -874.4856597 2.00D-01 -875.0245867 -2.79966872D+00 -874.4856587 1.00D-01 -875.0245867 -2.61097736D+00 -874.4848950 5.00D-02 -875.0245867 -1.67081681D+00 -874.3235140 2.50D-02 -875.0245867 -1.09012091D+00 -874.3194524 1.00D-02 -875.0245867 -4.81241477D-01 -874.2634569 2.00D-03 -875.0245867 -8.58512452D-02 -874.2776971 1.00D-03 -875.0245867 -2.11028113D-02 -874.2747634 5.00D-04 -875.0245867 -7.80503487D-03 -874.2783204 2.50D-04 -875.0245867 -4.82912150D-03 -874.2786574 1.00D-04 -875.0245867 -1.94783180D-03 -874.2811984 7.50D-05 -875.0245867 -1.35787465D-03 -874.2826547 5.00D-05 -875.0245867 -7.64271641D-04 -874.2826382 2.50D-05 -875.0245867 -3.30581420D-04 -874.2825919 0.00D+00 -875.0245867 3.10705673D-07 -874.2826722 IBBA/TZVP energy= 0.000000000000 CCSD(T) HF-SCF KS-SCF KS-SCF CCSD(T) HF-SCF KS-SCF KS-SCF -874.28267250 -873.40926058 -875.02458697 -875.02458666 -874.28226130 -873.40901029 -875.02425608 -875.02458666 ********************************************************************************************************************************** Variable memory released