Nodes nprocs c-1-9.local 2 Number of processes for MPI-2 version of Molpro: nprocs(total)= 3 nprocs(compute)= 2 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 Variables initialized (869), CPU time= 0.03 sec Commands initialized (679), CPU time= 0.02 sec, 568 directives. Default parameters read. Elapsed time= 0.15 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2008 Version 2099.9 linked Feb 25 2015 21:59:04 ********************************************************************************************************************************** LABEL * 64 bit mpp version DATE: 25-Feb-15 TIME: 22:39:48 ********************************************************************************************************************************** SHA1: 47c13fdd863936eafdafaca2a5c1e07ef3845b16 ********************************************************************************************************************************** Variable memory set to 400000000 words, buffer space 230000 words ZSYMEL=NOSYM ZUNIT=ANG Geometry recognized as XYZ SETTING BASIS = VDZ,C1=VDZ,C2=VDZ,C3=VDZ,C4=VDZ,C5=VDZ,C6=VDZ,H1=VDZ,H2=VDZ,H3=VDZ,H4=VDZ Recomputing integrals since basis changed Using spherical harmonics Library entry C1 S cc-pVDZ selected for orbital group 1 Library entry C1 P cc-pVDZ selected for orbital group 1 Library entry C1 D cc-pVDZ selected for orbital group 1 Library entry H1 S cc-pVDZ selected for orbital group 8 Library entry H1 P cc-pVDZ selected for orbital group 8 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 C1 6.00 11.047851168 -17.493487617 0.000000000 2 C2 6.00 11.035763263 -14.782253747 0.000000000 3 C3 6.00 13.273655887 -13.451020515 0.000000000 4 C4 6.00 15.667770754 -14.735818288 0.000000000 5 C5 6.00 15.680031034 -17.499166059 0.000000000 6 C6 6.00 13.297378862 -18.804893125 0.000000000 7 C7 6.00 22.654415975 -13.410875623 0.000000000 8 C8 6.00 24.991462978 -14.692576715 0.000000000 9 C9 6.00 27.338330826 -13.392446974 0.000000000 10 C10 6.00 29.652144569 -14.675510030 0.000000000 11 C11 6.00 32.034853278 -13.369878764 0.000000000 12 C12 6.00 34.284393903 -14.681332148 0.000000000 13 C13 6.00 34.296339630 -17.392527105 0.000000000 14 C14 6.00 32.058361192 -18.723649154 0.000000000 15 C15 6.00 29.664306466 -17.438839825 0.000000000 16 C16 6.00 27.361650799 -18.741811192 0.000000000 17 C17 6.00 25.003617428 -17.462002960 0.000000000 18 C18 6.00 22.677700822 -18.763702910 0.000000000 19 C19 6.00 20.340688651 -17.482011645 0.000000000 20 C20 6.00 17.993838920 -18.782166852 0.000000000 21 C21 6.00 17.970410508 -13.432809451 0.000000000 22 C22 6.00 20.328504416 -14.712588701 0.000000000 23 H1 1.00 13.303089166 -20.885220589 0.000000000 24 H2 1.00 13.262064423 -11.370775863 0.000000000 25 H3 1.00 9.220482960 -13.770020101 0.000000000 26 H4 1.00 9.241961375 -18.522376330 0.000000000 27 H5 1.00 27.371406839 -20.823704586 0.000000000 28 H6 1.00 22.685869857 -20.845414700 0.000000000 29 H7 1.00 18.000831675 -20.864098471 0.000000000 30 H8 1.00 32.069936870 -20.803896140 0.000000000 31 H9 1.00 36.111308586 -18.405316806 0.000000000 32 H10 1.00 36.090278529 -13.652438568 0.000000000 33 H11 1.00 32.029230521 -11.289549632 0.000000000 34 H12 1.00 27.331371257 -11.310513613 0.000000000 35 H13 1.00 22.646251894 -11.329163566 0.000000000 36 H14 1.00 17.960638960 -11.350913319 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.711260816 1- 6 2.603873894 1-26 2.078424867 2- 3 2.603909621 2-25 2.078427178 ( 1.434737437) ( 1.377910725) ( 1.099855074) ( 1.377929631) ( 1.099856297) 3- 4 2.717074036 3-24 2.080276946 4- 5 2.763374969 4-21 2.645747884 5- 6 2.716975256 ( 1.437813660) ( 1.100835152) ( 1.462315059) ( 1.400069486) ( 1.437761388) 5-20 2.645713131 6-23 2.080335301 7- 8 2.665435496 7-22 2.665393314 7-35 2.081728067 ( 1.400051096) ( 1.100866033) ( 1.410487722) ( 1.410465400) ( 1.101603052) 8- 9 2.682932358 8-17 2.769452916 9-10 2.645748447 9-34 2.081944994 10-11 2.716978800 ( 1.419746662) ( 1.465531370) ( 1.400069784) ( 1.101717845) ( 1.437763263) 10-15 2.763356558 11-12 2.603909177 11-33 2.080336731 12-13 2.711221273 12-32 2.078422787 ( 1.462305316) ( 1.377929396) ( 1.100866789) ( 1.434716512) ( 1.099853973) 13-14 2.603926535 13-31 2.078426157 14-15 2.717026507 14-30 2.080279192 15-16 2.645743279 ( 1.377938581) ( 1.099855757) ( 1.437788509) ( 1.100836341) ( 1.400067049) 16-17 2.682951825 16-27 2.081916252 17-18 2.665391307 18-19 2.665400230 18-28 2.081727819 ( 1.419756964) ( 1.101702636) ( 1.410464338) ( 1.410469060) ( 1.101602921) 19-20 2.682928851 19-22 2.769449747 20-29 2.081943362 21-22 2.682991205 21-36 2.081919064 ( 1.419744806) ( 1.465529693) ( 1.101716982) ( 1.419777803) ( 1.101704124) Bond angles 1- 2- 3 120.49128038 1- 2-25 119.40028923 1- 6- 5 121.03576484 1- 6-23 120.39814225 2- 1- 6 120.49631985 2- 1-26 119.41647182 2- 3- 4 121.03311349 2- 3-24 120.42747097 3- 2-25 120.10843039 3- 4- 5 118.47436269 3- 4-21 122.27535776 4- 3-24 118.53941555 4- 5- 6 118.46915875 4- 5-20 119.26246613 4-21-22 122.00604881 4-21-36 119.23556446 5- 4-21 119.25027955 5- 6-23 118.56609291 5-20-19 122.00527783 5-20-29 119.20070414 6- 1-26 120.08720833 6- 5-20 122.26837511 7- 8- 9 122.27262223 7- 8-17 118.99303756 7-22-19 118.98179632 7-22-21 122.27666292 8- 7-22 122.02454962 8- 7-35 118.96628169 8- 9-10 122.00482335 8- 9-34 118.79426826 8-17-16 118.74208490 8-17-18 118.98211359 9- 8-17 118.73434020 9-10-11 122.26960204 9-10-15 119.26154562 10- 9-34 119.20090839 10-11-12 121.03734265 10-11-33 118.56615958 10-15-14 118.47313890 10-15-16 119.25144183 11-10-15 118.46885234 11-12-13 120.49408575 11-12-32 120.08625442 12-11-33 120.39649777 12-13-14 120.49121339 12-13-31 119.41485632 13-12-32 119.41965983 13-14-15 121.03536698 13-14-30 120.42483818 14-13-31 120.09393029 14-15-16 122.27541927 15-14-30 118.53979485 15-16-17 122.00576409 15-16-27 119.23511496 16-17-18 122.27580151 17-16-27 118.75912095 17-18-19 122.02467404 17-18-28 119.00873307 18-19-20 122.27178421 18-19-22 118.99382888 19-18-28 118.96659289 19-20-29 118.79401803 19-22-21 118.74154076 20-19-22 118.73438692 22- 7-35 119.00916869 22-21-36 118.75838673 NUCLEAR CHARGE: 146 NUMBER OF PRIMITIVE AOS: 692 NUMBER OF SYMMETRY AOS: 670 NUMBER OF CONTRACTIONS: 378 ( 378A ) NUMBER OF CORE ORBITALS: 22 ( 22A ) NUMBER OF VALENCE ORBITALS: 102 ( 102A ) NUCLEAR REPULSION ENERGY 1483.67480555 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 Eigenvalues of metric 1 0.883E-04 0.141E-03 0.238E-03 0.314E-03 0.335E-03 0.384E-03 0.441E-03 0.476E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.44 500 610 700 900 950 970 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 * 1.74 1.38 REAL TIME * 2.13 SEC DISK USED * 0.00 MB GA USED * 0.04 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group PBE=PBEX+PBEC Functional: PBEX(Automatically generated (new) PBEX) Gradient terms: 1 Functional: PBEC(Automatically generated (new) PBEC) Gradient terms: 1 Use grid at 1800.2 Functional: PBEX Factor: 1.0000 Functional: PBEC Factor: 1.0000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 189404 points in CPU time 4.2 Computed new grid on record 1800.1 in CPU time 6.5 307476 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: 73+ 73- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 2.92E-06 (Energy) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) 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: 124 Molecular orbital dump at record 2103.3 Initial occupancy: 73 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -845.26481559 3815.050615 -0.00008 0.00015 0.00000 0 95.6 117.2 start 2 0.000D+00 0.424D-02 -844.96881035 3703.129021 0.00003 -0.00121 0.00000 1 91.5 208.7 diag 3 0.222D-01 0.552D-02 -845.75636306 3767.646997 -0.00002 0.00197 0.00000 2 89.5 298.2 diag 4 0.115D-01 0.102D-02 -845.77498846 3766.122211 -0.00007 -0.00331 0.00000 3 83.0 381.2 diag 5 0.208D-02 0.485D-03 -845.77998096 3764.931257 -0.00004 0.00537 0.00000 4 80.0 461.2 diag 6 0.934D-03 0.207D-03 -845.78110689 3765.724487 -0.00001 -0.00633 0.00000 5 76.8 538.0 diag 7 0.369D-03 0.696D-04 -845.78121460 3765.469341 -0.00010 0.01261 0.00000 6 72.1 610.1 diag 8 0.114D-03 0.232D-04 -845.78122692 3765.548176 0.00002 -0.01356 0.00000 7 67.5 677.6 diag 9 0.444D-04 0.863D-05 -845.78122599 3765.553929 -0.00013 0.02106 0.00000 8 65.0 742.6 diag 10 0.296D-04 0.992D-05 -845.78122916 3765.551334 -0.00004 -0.00110 0.00000 9 62.8 805.4 orth 11 0.187D-04 0.755D-06 -845.78122917 3765.553855 -0.00004 -0.00000 0.00000 9 54.6 860.1 diag 12 0.164D-05 0.291D-06 -845.78122916 3765.552111 -0.00004 -0.00020 0.00000 0 53.1 913.2 orth Final occupancy: 73 !RKS STATE 1.1 Energy -845.781229164777 Nuclear energy 1483.67480555 One-electron energy -4088.78605589 Two-electron energy 1882.77605549 Density functional -123.44603432 PBEX=-118.55105559 PBEC= -4.89497873 Virial quotient -1.00673901 !RKS STATE 1.1 Dipole moment -0.00003878 -0.00020307 0.00000008 Dipole moment /Debye -0.00009856 -0.00051611 0.00000021 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -9.915007 -9.914994 -9.914886 -9.914864 -9.914208 -9.914205 -9.914077 -9.914075 -9.906513 -9.906512 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -9.906350 -9.906349 -9.906324 -9.906298 -9.905957 -9.905948 -9.905925 -9.905917 -9.905874 -9.905872 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -9.905850 -9.905848 -0.808113 -0.794536 -0.772977 -0.743628 -0.718816 -0.706936 -0.704751 -0.683048 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.668470 -0.654013 -0.618793 -0.604875 -0.560097 -0.557700 -0.544769 -0.534222 -0.528420 -0.513861 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1 -0.466395 -0.465173 -0.462725 -0.437628 -0.427049 -0.414044 -0.403879 -0.399837 -0.398911 -0.383782 51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1 -0.376140 -0.370186 -0.366407 -0.362915 -0.362552 -0.353452 -0.350399 -0.350313 -0.330663 -0.324998 61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1 -0.312024 -0.305975 -0.291398 -0.291005 -0.290035 -0.283160 -0.278239 -0.260988 -0.251986 -0.234288 71.1 72.1 73.1 74.1 75.1 -0.220329 -0.199100 -0.158416 -0.116792 -0.070472 HOMO 73.1 -0.158416 = -4.3107eV LUMO 74.1 -0.116792 = -3.1781eV LUMO-HOMO 0.041624 = 1.1327eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 13.44 500 610 700 900 950 970 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 4 0.95 700 1000 520 1800 GEOM BASIS MCVARS GRID 3 2 3.08 1000 2103 BASIS RKS PROGRAMS * TOTAL KS INT CPU TIMES * 921.69 919.95 1.38 REAL TIME * 926.19 SEC DISK USED * 55.57 MB SF USED * 1.72 MB GA USED * 6.06 MB (max) 6.06 MB (current) ********************************************************************************************************************************** SETTING DEN(1) = 0.00000000D+00 SETTING DEN(2) = 1.00000000D-05 SETTING DEN(3) = 2.50000000D-05 SETTING DEN(4) = 5.00000000D-05 SETTING DEN(5) = 7.50000000D-05 SETTING DEN(6) = 1.00000000D-05 SETTING DEN(7) = 1.00000000D-04 SETTING DEN(8) = 0.00025000 SETTING DEN(9) = 0.00050000 SETTING DEN(10) = 0.00075000 SETTING DEN(11) = 0.00100000 SETTING DEN(12) = 0.00175000 SETTING DEN(13) = 0.00250000 SETTING DEN(14) = 0.00375000 SETTING DEN(15) = 0.00500000 SETTING DEN(16) = 0.06750000 SETTING DEN(17) = 0.00750000 SETTING DEN(18) = 0.00875000 SETTING DEN(19) = 0.01000000 SETTING DEN(20) = 0.01750000 SETTING DEN(21) = 0.02500000 SETTING DEN(22) = 0.03750000 SETTING DEN(23) = 0.05000000 SETTING DEN(24) = 0.06750000 SETTING DEN(25) = 0.07500000 SETTING DEN(26) = 0.10000000 SETTING DEN(27) = 0.25000000 SETTING DEN(28) = 0.50000000 SETTING DEN(29) = 0.75000000 SETTING DEN(30) = 1.00000000 DO I = 1.00000000 ZSYMEL=NOSYM ZUNIT=ANG Geometry recognized as XYZ SETTING BASIS = VDZ,C1=VDZ,C2=VDZ,C3=VDZ,C4=VDZ,C5=VDZ,C6=VDZ,H1=VDZ,H2=VDZ,H3=VDZ,H4=VDZ Density functional group PBE=PBEX+PBEC Functional: PBEX(Automatically generated (new) PBEX) Gradient terms: 1 Functional: PBEC(Automatically generated (new) PBEC) Gradient terms: 1 Use grid at 1800.2 Functional: PBEX Factor: 1.0000 Functional: PBEC Factor: 1.0000 307476 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: 73+ 73- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 2.92E-06 (Energy) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) 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 2103.3 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2104.3 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -845.78122917 3765.552111 -0.00004 -0.00020 0.00000 0 95.1 95.2 start 2 0.000D+00 0.623D-06 -845.78122912 3765.556454 -0.00005 0.00083 0.00000 0 56.5 151.7 orth Final occupancy: 73 !RKS STATE 1.1 Energy -845.781229116101 Nuclear energy 1483.67480555 One-electron energy -4088.78821042 Two-electron energy 1882.77822724 Density functional -123.44605149 PBEX=-118.55107193 PBEC= -4.89497956 Virial quotient -1.00673889 !RKS STATE 1.1 Dipole moment -0.00004561 0.00082966 0.00000008 Dipole moment /Debye -0.00011591 0.00210865 0.00000021 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -9.914929 -9.914915 -9.914802 -9.914781 -9.914196 -9.914194 -9.914065 -9.914061 -9.906634 -9.906633 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -9.906461 -9.906460 -9.906148 -9.906049 -9.906044 -9.905982 -9.905962 -9.905899 -9.905844 -9.905820 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -9.905817 -9.905789 -0.808066 -0.794532 -0.772955 -0.743633 -0.718766 -0.706945 -0.704742 -0.683010 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.668466 -0.654006 -0.618776 -0.604865 -0.560081 -0.557703 -0.544728 -0.534209 -0.528396 -0.513856 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1 -0.466388 -0.465157 -0.462714 -0.437624 -0.427049 -0.414043 -0.403835 -0.399826 -0.398900 -0.383790 51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1 -0.376110 -0.370178 -0.366363 -0.362875 -0.362558 -0.353425 -0.350393 -0.350308 -0.330662 -0.324980 61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1 -0.312042 -0.305960 -0.291404 -0.290984 -0.290032 -0.283126 -0.278193 -0.260980 -0.252004 -0.234253 71.1 72.1 73.1 74.1 75.1 -0.220322 -0.199096 -0.158389 -0.116767 -0.070467 HOMO 73.1 -0.158389 = -4.3100eV LUMO 74.1 -0.116767 = -3.1774eV LUMO-HOMO 0.041622 = 1.1326eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 13.44 500 610 700 900 950 970 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 4 0.95 700 1000 520 1800 GEOM BASIS MCVARS GRID 3 3 8.93 1000 2103 2104 BASIS RKS RKS PROGRAMS * TOTAL KS KS INT CPU TIMES * 1073.89 152.17 919.95 1.38 REAL TIME * 1079.73 SEC DISK USED * 55.57 MB SF USED * 1.72 MB GA USED * 6.06 MB (max) 6.06 MB (current) ********************************************************************************************************************************** SETTING OLD(1) = -845.78122912 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2103.3 Type=RKS/CANONICAL (state 1.1) Fock matrix read from record 2104.3 Type=RKS/TOTAL (state 1.1) Density matrix read from record 2104.3 Type=RKS/CHARGE (state 1.1) Orbital energies read from record 2104.3 Type=RKS/CANONICAL (state 1.1) Number of core orbitals: 22 ( 22 ) Number of closed-shell orbitals: 51 ( 51 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 124 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Symmetric (Loewdin) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 73 orbitals, occupancy 2.000 Iterative localization: IB/PM, 14 iter; Final gradient 0.46E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 C1 - 6 C6 1.608944 1.607795 1 C1 - 2 C2 1.253174 1.252680 1 C1 - 26 H4 0.943076 0.966470 1 C1 - 20 C20 0.065829 0.065239 1 C1 - 4 C4 0.034746 0.035027 2 C2 - 3 C3 1.608958 1.607809 2 C2 - 1 C1 1.253174 1.252680 2 C2 - 25 H3 0.943070 0.966464 2 C2 - 21 C21 0.065822 0.065233 2 C2 - 5 C5 0.034746 0.035027 3 C3 - 2 C2 1.608958 1.607809 3 C3 - 4 C4 1.231494 1.235208 3 C3 - 24 H2 0.941118 0.961915 3 C3 - 6 C6 0.117825 0.117562 3 C3 - 22 C22 0.026012 0.026153 4 C4 - 21 C21 1.426604 1.429262 4 C4 - 3 C3 1.231494 1.235208 4 C4 - 5 C5 1.146338 1.156268 4 C4 - 7 C7 0.045276 0.045345 4 C4 - 1 C1 0.034746 0.035027 4 C4 - 19 C19 0.025671 0.026122 5 C5 - 20 C20 1.426583 1.429246 5 C5 - 6 C6 1.231515 1.235231 5 C5 - 4 C4 1.146338 1.156268 5 C5 - 18 C18 0.045278 0.045348 5 C5 - 2 C2 0.034746 0.035027 5 C5 - 22 C22 0.025668 0.026120 6 C6 - 1 C1 1.608944 1.607795 6 C6 - 5 C5 1.231515 1.235231 6 C6 - 23 H1 0.941117 0.961909 6 C6 - 3 C3 0.117825 0.117562 6 C6 - 19 C19 0.026012 0.026152 7 C7 - 22 C22 1.363019 1.364953 7 C7 - 8 C8 1.362970 1.364907 7 C7 - 35 H13 0.939840 0.958399 7 C7 - 18 C18 0.136050 0.133758 7 C7 - 4 C4 0.045276 0.045345 7 C7 - 10 C10 0.045275 0.045345 8 C8 - 7 C7 1.362970 1.364907 8 C8 - 9 C9 1.312070 1.313983 8 C8 - 17 C17 1.130710 1.139891 8 C8 - 21 C21 0.035628 0.035631 8 C8 - 11 C11 0.026013 0.026154 8 C8 - 15 C15 0.025671 0.026123 8 C8 - 19 C19 0.023804 0.024177 9 C9 - 10 C10 1.426554 1.429209 9 C9 - 8 C8 1.312070 1.313983 9 C9 - 34 H12 0.939740 0.958175 9 C9 - 16 C16 0.131482 0.129295 9 C9 - 12 C12 0.065825 0.065235 9 C9 - 22 C22 0.035629 0.035631 10 C10 - 9 C9 1.426554 1.429209 10 C10 - 11 C11 1.231536 1.235248 10 C10 - 15 C15 1.146347 1.156278 10 C10 - 7 C7 0.045275 0.045345 10 C10 - 13 C13 0.034750 0.035031 10 C10 - 17 C17 0.025669 0.026121 11 C11 - 12 C12 1.608913 1.607764 11 C11 - 10 C10 1.231536 1.235248 11 C11 - 33 H11 0.941119 0.961912 11 C11 - 14 C14 0.117829 0.117566 11 C11 - 8 C8 0.026013 0.026154 12 C12 - 11 C11 1.608913 1.607764 12 C12 - 13 C13 1.253208 1.252710 12 C12 - 32 H10 0.943074 0.966469 12 C12 - 9 C9 0.065825 0.065235 12 C12 - 15 C15 0.034750 0.035030 13 C13 - 14 C14 1.608922 1.607777 13 C13 - 12 C12 1.253208 1.252710 13 C13 - 31 H9 0.943069 0.966464 13 C13 - 16 C16 0.065820 0.065232 13 C13 - 10 C10 0.034750 0.035031 14 C14 - 13 C13 1.608922 1.607777 14 C14 - 15 C15 1.231520 1.235233 14 C14 - 30 H8 0.941120 0.961916 14 C14 - 11 C11 0.117829 0.117566 14 C14 - 17 C17 0.026014 0.026154 15 C15 - 16 C16 1.426570 1.429235 15 C15 - 14 C14 1.231520 1.235233 15 C15 - 10 C10 1.146347 1.156278 15 C15 - 18 C18 0.045273 0.045343 15 C15 - 12 C12 0.034750 0.035030 15 C15 - 8 C8 0.025671 0.026123 16 C16 - 15 C15 1.426570 1.429235 16 C16 - 17 C17 1.312051 1.313973 16 C16 - 27 H5 0.939741 0.958180 16 C16 - 9 C9 0.131482 0.129295 16 C16 - 13 C13 0.065820 0.065232 16 C16 - 19 C19 0.035631 0.035634 17 C17 - 18 C18 1.362991 1.364935 17 C17 - 16 C16 1.312051 1.313973 17 C17 - 8 C8 1.130710 1.139891 17 C17 - 20 C20 0.035626 0.035629 17 C17 - 14 C14 0.026014 0.026154 17 C17 - 10 C10 0.025669 0.026121 17 C17 - 22 C22 0.023805 0.024178 18 C18 - 19 C19 1.362996 1.364942 18 C18 - 17 C17 1.362991 1.364935 18 C18 - 28 H6 0.939839 0.958398 18 C18 - 7 C7 0.136050 0.133758 18 C18 - 5 C5 0.045278 0.045348 18 C18 - 15 C15 0.045273 0.045343 19 C19 - 18 C18 1.362996 1.364942 19 C19 - 20 C20 1.312043 1.313962 19 C19 - 22 C22 1.130710 1.139891 19 C19 - 16 C16 0.035631 0.035634 19 C19 - 6 C6 0.026012 0.026152 19 C19 - 4 C4 0.025671 0.026122 19 C19 - 8 C8 0.023804 0.024177 20 C20 - 5 C5 1.426583 1.429246 20 C20 - 19 C19 1.312043 1.313962 20 C20 - 29 H7 0.939739 0.958174 20 C20 - 21 C21 0.131479 0.129292 20 C20 - 1 C1 0.065829 0.065239 20 C20 - 17 C17 0.035626 0.035629 21 C21 - 4 C4 1.426604 1.429262 21 C21 - 22 C22 1.312024 1.313938 21 C21 - 36 H14 0.939742 0.958181 21 C21 - 20 C20 0.131479 0.129292 21 C21 - 2 C2 0.065822 0.065233 21 C21 - 8 C8 0.035628 0.035631 22 C22 - 7 C7 1.363019 1.364953 22 C22 - 21 C21 1.312024 1.313938 22 C22 - 19 C19 1.130710 1.139891 22 C22 - 9 C9 0.035629 0.035631 22 C22 - 3 C3 0.026012 0.026153 22 C22 - 5 C5 0.025668 0.026120 22 C22 - 17 C17 0.023805 0.024178 23 H1 - 6 C6 0.941117 0.961909 24 H2 - 3 C3 0.941118 0.961915 25 H3 - 2 C2 0.943070 0.966464 26 H4 - 1 C1 0.943076 0.966470 27 H5 - 16 C16 0.939741 0.958180 28 H6 - 18 C18 0.939839 0.958398 29 H7 - 20 C20 0.939739 0.958174 30 H8 - 14 C14 0.941120 0.961916 31 H9 - 13 C13 0.943069 0.966464 32 H10 - 12 C12 0.943074 0.966469 33 H11 - 11 C11 0.941119 0.961912 34 H12 - 9 C9 0.939740 0.958175 35 H13 - 7 C7 0.939840 0.958399 36 H14 - 21 C21 0.939742 0.958181 Valency analysis: CEN ATOM TOT.VALENCE 1 C1 3.972152 2 C2 3.972147 3 C3 3.973305 4 C4 3.992773 5 C5 3.992769 6 C6 3.973308 7 C7 3.974802 8 C8 3.992488 9 C9 3.974752 10 C10 3.992769 11 C11 3.973310 12 C12 3.972150 13 C13 3.972146 14 C14 3.973307 15 C15 3.992770 16 C16 3.974751 17 C17 3.992487 18 C18 3.974802 19 C19 3.992486 20 C20 3.974752 21 C21 3.974751 22 C22 3.992488 23 H1 0.979346 24 H2 0.979342 25 H3 0.978133 26 H4 0.978137 27 H5 0.980456 28 H6 0.980396 29 H7 0.980459 30 H8 0.979343 31 H9 0.978133 32 H10 0.978135 33 H11 0.979346 34 H12 0.980458 35 H13 0.980396 36 H14 0.980456 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 C1 2.98015 3.16743 6.14759 -0.14759 2 C2 2.98016 3.16744 6.14759 -0.14759 3 C3 2.98100 3.16036 6.14136 -0.14136 4 C4 2.93202 3.06677 5.99879 0.00121 5 C5 2.93200 3.06679 5.99879 0.00121 6 C6 2.98099 3.16036 6.14135 -0.14135 7 C7 2.98142 3.16119 6.14261 -0.14261 8 C8 2.92994 3.06937 5.99932 0.00068 9 C9 2.98122 3.16184 6.14306 -0.14306 10 C10 2.93200 3.06679 5.99879 0.00121 11 C11 2.98100 3.16037 6.14136 -0.14136 12 C12 2.98015 3.16743 6.14758 -0.14758 13 C13 2.98015 3.16745 6.14760 -0.14760 14 C14 2.98099 3.16035 6.14135 -0.14135 15 C15 2.93201 3.06678 5.99879 0.00121 16 C16 2.98121 3.16182 6.14303 -0.14303 17 C17 2.92994 3.06938 5.99932 0.00068 18 C18 2.98141 3.16117 6.14258 -0.14258 19 C19 2.92994 3.06938 5.99932 0.00068 20 C20 2.98121 3.16183 6.14304 -0.14304 21 C21 2.98122 3.16183 6.14305 -0.14305 22 C22 2.92994 3.06937 5.99932 0.00068 23 H1 0.85628 0.85628 0.14372 24 H2 0.85627 0.85627 0.14373 25 H3 0.85212 0.85212 0.14788 26 H4 0.85214 0.85214 0.14786 27 H5 0.86020 0.86020 0.13980 28 H6 0.85999 0.85999 0.14001 29 H7 0.86021 0.86021 0.13979 30 H8 0.85628 0.85628 0.14372 31 H9 0.85212 0.85212 0.14788 32 H10 0.85213 0.85213 0.14787 33 H11 0.85628 0.85628 0.14372 34 H12 0.86021 0.86021 0.13979 35 H13 0.85998 0.85998 0.14002 36 H14 0.86020 0.86020 0.13980 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 C1 1s 1.99077 1 C1 2s 0.98938 1 C1 2p 1.11136 1.05368 1.00239 2 C2 1s 1.99077 2 C2 2s 0.98939 2 C2 2p 1.11193 1.05313 1.00238 3 C3 1s 1.99080 3 C3 2s 0.99020 3 C3 2p 1.03800 1.12104 1.00133 4 C4 1s 1.99072 4 C4 2s 0.94129 4 C4 2p 1.04641 1.02980 0.99056 5 C5 1s 1.99072 5 C5 2s 0.94128 5 C5 2p 1.04649 1.02974 0.99056 6 C6 1s 1.99080 6 C6 2s 0.99019 6 C6 2p 1.03824 1.12081 1.00131 7 C7 1s 1.99092 7 C7 2s 0.99050 7 C7 2p 1.03480 1.11760 1.00879 8 C8 1s 1.99068 8 C8 2s 0.93927 8 C8 2p 1.04793 1.02878 0.99266 9 C9 1s 1.99090 9 C9 2s 0.99032 9 C9 2p 1.03556 1.11759 1.00869 10 C10 1s 1.99072 10 C10 2s 0.94128 10 C10 2p 1.04649 1.02974 0.99056 11 C11 1s 1.99080 11 C11 2s 0.99020 11 C11 2p 1.03823 1.12081 1.00133 12 C12 1s 1.99077 12 C12 2s 0.98938 12 C12 2p 1.11136 1.05369 1.00239 13 C13 1s 1.99077 13 C13 2s 0.98939 13 C13 2p 1.11191 1.05315 1.00239 14 C14 1s 1.99080 14 C14 2s 0.99019 14 C14 2p 1.03800 1.12104 1.00132 15 C15 1s 1.99072 15 C15 2s 0.94129 15 C15 2p 1.04642 1.02980 0.99056 16 C16 1s 1.99090 16 C16 2s 0.99031 16 C16 2p 1.03549 1.11766 1.00867 17 C17 1s 1.99068 17 C17 2s 0.93926 17 C17 2p 1.04791 1.02880 0.99266 18 C18 1s 1.99092 18 C18 2s 0.99049 18 C18 2p 1.03480 1.11760 1.00877 19 C19 1s 1.99068 19 C19 2s 0.93926 19 C19 2p 1.04793 1.02879 0.99266 20 C20 1s 1.99090 20 C20 2s 0.99031 20 C20 2p 1.03556 1.11759 1.00868 21 C21 1s 1.99090 21 C21 2s 0.99032 21 C21 2p 1.03549 1.11765 1.00868 22 C22 1s 1.99068 22 C22 2s 0.93927 22 C22 2p 1.04791 1.02880 0.99267 23 H1 1s 0.85628 24 H2 1s 0.85627 25 H3 1s 0.85212 26 H4 1s 0.85214 27 H5 1s 0.86020 28 H6 1s 0.85999 29 H7 1s 0.86021 30 H8 1s 0.85628 31 H9 1s 0.85212 32 H10 1s 0.85213 33 H11 1s 0.85628 34 H12 1s 0.86021 35 H13 1s 0.85998 36 H14 1s 0.86020 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -9.800363 C8 8 2.000 2 1 -9.800347 C22 22 2.000 3 1 -9.800326 C19 19 2.000 4 1 -9.800310 C17 17 2.000 5 1 -9.799998 C10 10 2.000 6 1 -9.799991 C4 4 2.000 7 1 -9.799983 C5 5 2.000 8 1 -9.799970 C15 15 2.000 9 1 -9.790932 C7 7 2.000 10 1 -9.790833 C18 18 2.000 11 1 -9.790616 C9 9 2.000 12 1 -9.790549 C21 21 2.000 13 1 -9.790540 C20 20 2.000 14 1 -9.790473 C16 16 2.000 15 1 -9.789810 C13 13 2.000 16 1 -9.789806 C2 2 2.000 17 1 -9.789786 C1 1 2.000 18 1 -9.789784 C12 12 2.000 19 1 -9.789452 C11 11 2.000 20 1 -9.789426 C3 3 2.000 21 1 -9.789421 C6 6 2.000 22 1 -9.789394 C14 14 2.000 23 1 -0.644880 C3 3 0.996 C2 2 0.990 24 1 -0.644879 C6 6 0.996 C1 1 0.990 25 1 -0.644872 C11 11 0.996 C12 12 0.990 26 1 -0.644857 C14 14 0.996 C13 13 0.990 27 1 -0.628266 C10 10 0.995 C9 9 0.988 28 1 -0.628248 C5 5 0.995 C20 20 0.988 29 1 -0.628244 C4 4 0.995 C21 21 0.988 30 1 -0.628210 C15 15 0.995 C16 16 0.988 31 1 -0.620447 C22 22 0.996 C7 7 0.986 32 1 -0.620425 C8 8 0.996 C7 7 0.986 33 1 -0.620394 C17 17 0.996 C18 18 0.986 34 1 -0.620388 C19 19 0.996 C18 18 0.986 35 1 -0.613136 C8 8 0.995 C9 9 0.986 36 1 -0.613092 C19 19 0.995 C20 20 0.986 37 1 -0.613071 C22 22 0.995 C21 21 0.986 38 1 -0.613043 C17 17 0.995 C16 16 0.986 39 1 -0.598333 C13 13 0.990 C12 12 0.990 40 1 -0.598311 C2 2 0.990 C1 1 0.990 41 1 -0.597564 C10 10 0.998 C11 11 0.981 (other: 0.022) 42 1 -0.597546 C5 5 0.998 C6 6 0.981 (other: 0.022) 43 1 -0.597500 C4 4 0.998 C3 3 0.981 (other: 0.022) 44 1 -0.597498 C15 15 0.998 C14 14 0.981 (other: 0.022) 45 1 -0.580535 C10 10 0.982 C15 15 0.982 (other: 0.036) 46 1 -0.580531 C5 5 0.982 C4 4 0.982 (other: 0.036) 47 1 -0.579017 C19 19 0.981 C22 22 0.981 (other: 0.037) 48 1 -0.579016 C8 8 0.981 C17 17 0.981 (other: 0.037) 49 1 -0.471120 C7 7 1.138 H13 35 0.842 50 1 -0.471062 C18 18 1.138 H6 28 0.842 51 1 -0.470851 C9 9 1.138 H12 34 0.842 52 1 -0.470816 C21 21 1.138 H14 36 0.842 53 1 -0.470806 C20 20 1.138 H7 29 0.842 54 1 -0.470772 C16 16 1.138 H5 27 0.842 55 1 -0.469013 C11 11 1.141 H11 33 0.840 56 1 -0.469012 C3 3 1.141 H2 24 0.840 57 1 -0.468996 C6 6 1.141 H1 23 0.840 58 1 -0.468990 C14 14 1.141 H8 30 0.840 59 1 -0.467763 C2 2 1.145 H3 25 0.837 60 1 -0.467761 C13 13 1.145 H9 31 0.837 61 1 -0.467757 C12 12 1.145 H10 32 0.837 62 1 -0.467756 C1 1 1.145 H4 26 0.837 63 1 -0.283628 C19 19 0.991 C18 18 0.388 C20 20 0.302 C22 22 0.187 C4 4 0.029 C16 16 0.026 C8 8 0.026 (other: 0.050) 64 1 -0.283617 C17 17 0.991 C18 18 0.388 C16 16 0.302 C8 8 0.187 C10 10 0.029 C20 20 0.026 C22 22 0.026 (other: 0.050) 65 1 -0.278959 C5 5 0.981 C20 20 0.503 C4 4 0.200 C6 6 0.176 C18 18 0.038 C2 2 0.032 C22 22 0.029 (other: 0.041) 66 1 -0.278939 C15 15 0.981 C16 16 0.503 C10 10 0.200 C14 14 0.176 C18 18 0.038 C12 12 0.032 C8 8 0.029 (other: 0.041) 67 1 -0.261775 C11 11 0.982 C12 12 0.733 C10 10 0.175 C14 14 0.072 (other: 0.040) 68 1 -0.261761 C3 3 0.982 C2 2 0.733 C4 4 0.175 C6 6 0.072 (other: 0.040) 69 1 -0.258793 C9 9 1.005 C10 10 0.487 C8 8 0.300 C16 16 0.112 C12 12 0.045 C22 22 0.026 (other: 0.026) 70 1 -0.258766 C21 21 1.005 C4 4 0.487 C22 22 0.300 C20 20 0.112 C2 2 0.045 C8 8 0.026 (other: 0.026) 71 1 -0.256936 C1 1 0.981 C6 6 0.731 C2 2 0.156 C20 20 0.044 C4 4 0.031 (other: 0.057) 72 1 -0.256928 C13 13 0.981 C14 14 0.730 C12 12 0.156 C16 16 0.044 C10 10 0.031 (other: 0.057) 73 1 -0.256191 C7 7 1.008 C22 22 0.380 C8 8 0.380 C18 18 0.121 C10 10 0.038 C4 4 0.038 (other: 0.036) Localized orbitals saved to record 2104.3 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 13.44 500 610 700 900 950 970 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 4 0.95 700 1000 520 1800 GEOM BASIS MCVARS GRID 3 3 10.08 1000 2103 2104 BASIS RKS RKS PROGRAMS * TOTAL IBBA KS KS INT CPU TIMES * 1074.48 0.59 152.17 919.95 1.38 REAL TIME * 1080.34 SEC DISK USED * 55.57 MB SF USED * 1.72 MB GA USED * 6.06 MB (max) 6.06 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 2104.3 Type=RKS/LOCAL(IBO) (state 1.1) Mulliken population on active atoms 1- 10 0.000000 0.000001 0.000001 0.000000 0.000000 1.999469 1.999470 0.000000 0.000005 0.000005 11- 20 0.000000 0.003148 0.003147 0.000000 0.000000 1.999994 1.999994 0.000000 0.000000 2.000038 21- 30 2.000038 0.000000 1.998764 1.998763 0.000002 0.000002 0.000006 0.917623 0.917580 0.000006 31- 40 0.001679 0.000186 0.000186 0.001678 0.000035 0.011635 0.011625 0.000035 0.000000 1.999416 41- 50 0.000007 2.030380 2.030406 0.000007 0.000002 2.033197 0.009022 0.000084 0.001041 0.001044 51- 60 0.000007 0.002280 0.002232 0.000007 0.000001 2.011932 2.011921 0.000001 1.998939 0.000001 61- 70 0.000001 1.998938 0.048689 0.022061 1.390576 0.011045 0.001487 1.980039 0.009827 0.538786 71- 73 1.925186 0.004784 0.046138 Total population of LMOs on active atoms = 39.9746 Atoms in active region: C1 C2 C3 C4 C5 C6 H1 H2 H3 H4 MOs in active region: 70.1 29.1 28.1 65.1 71.1 68.1 24.1 23.1 62.1 59.1 40.1 6.1 7.1 17.1 16.1 21.1 20.1 57.1 56.1 42.1 43.1 46.1 Total number of electrons: 146.0000 Number of frozen electrons: 102.0000 Number of active electrons: 44.0000 method: RKS Embedding using integral direct mode Using spherical harmonics Library entry C1 S cc-pVDZ selected for orbital group 1 Library entry C1 P cc-pVDZ selected for orbital group 1 Library entry C1 D cc-pVDZ selected for orbital group 1 Library entry H1 S cc-pVDZ selected for orbital group 8 Library entry H1 P cc-pVDZ selected for orbital group 8 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 C1 6.00 11.047851168 -17.493487617 0.000000000 2 C2 6.00 11.035763263 -14.782253747 0.000000000 3 C3 6.00 13.273655887 -13.451020515 0.000000000 4 C4 6.00 15.667770754 -14.735818288 0.000000000 5 C5 6.00 15.680031034 -17.499166059 0.000000000 6 C6 6.00 13.297378862 -18.804893125 0.000000000 7 C7 6.00 22.654415975 -13.410875623 0.000000000 8 C8 6.00 24.991462978 -14.692576715 0.000000000 9 C9 6.00 27.338330826 -13.392446974 0.000000000 10 C10 6.00 29.652144569 -14.675510030 0.000000000 11 C11 6.00 32.034853278 -13.369878764 0.000000000 12 C12 6.00 34.284393903 -14.681332148 0.000000000 13 C13 6.00 34.296339630 -17.392527105 0.000000000 14 C14 6.00 32.058361192 -18.723649154 0.000000000 15 C15 6.00 29.664306466 -17.438839825 0.000000000 16 C16 6.00 27.361650799 -18.741811192 0.000000000 17 C17 6.00 25.003617428 -17.462002960 0.000000000 18 C18 6.00 22.677700822 -18.763702910 0.000000000 19 C19 6.00 20.340688651 -17.482011645 0.000000000 20 C20 6.00 17.993838920 -18.782166852 0.000000000 21 C21 6.00 17.970410508 -13.432809451 0.000000000 22 C22 6.00 20.328504416 -14.712588701 0.000000000 23 H1 1.00 13.303089166 -20.885220589 0.000000000 24 H2 1.00 13.262064423 -11.370775863 0.000000000 25 H3 1.00 9.220482960 -13.770020101 0.000000000 26 H4 1.00 9.241961375 -18.522376330 0.000000000 27 H5 1.00 27.371406839 -20.823704586 0.000000000 28 H6 1.00 22.685869857 -20.845414700 0.000000000 29 H7 1.00 18.000831675 -20.864098471 0.000000000 30 H8 1.00 32.069936870 -20.803896140 0.000000000 31 H9 1.00 36.111308586 -18.405316806 0.000000000 32 H10 1.00 36.090278529 -13.652438568 0.000000000 33 H11 1.00 32.029230521 -11.289549632 0.000000000 34 H12 1.00 27.331371257 -11.310513613 0.000000000 35 H13 1.00 22.646251894 -11.329163566 0.000000000 36 H14 1.00 17.960638960 -11.350913319 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.711260816 1- 6 2.603873894 1-26 2.078424867 2- 3 2.603909621 2-25 2.078427178 ( 1.434737437) ( 1.377910725) ( 1.099855074) ( 1.377929631) ( 1.099856297) 3- 4 2.717074036 3-24 2.080276946 4- 5 2.763374969 4-21 2.645747884 5- 6 2.716975256 ( 1.437813660) ( 1.100835152) ( 1.462315059) ( 1.400069486) ( 1.437761388) 5-20 2.645713131 6-23 2.080335301 7- 8 2.665435496 7-22 2.665393314 7-35 2.081728067 ( 1.400051096) ( 1.100866033) ( 1.410487722) ( 1.410465400) ( 1.101603052) 8- 9 2.682932358 8-17 2.769452916 9-10 2.645748447 9-34 2.081944994 10-11 2.716978800 ( 1.419746662) ( 1.465531370) ( 1.400069784) ( 1.101717845) ( 1.437763263) 10-15 2.763356558 11-12 2.603909177 11-33 2.080336731 12-13 2.711221273 12-32 2.078422787 ( 1.462305316) ( 1.377929396) ( 1.100866789) ( 1.434716512) ( 1.099853973) 13-14 2.603926535 13-31 2.078426157 14-15 2.717026507 14-30 2.080279192 15-16 2.645743279 ( 1.377938581) ( 1.099855757) ( 1.437788509) ( 1.100836341) ( 1.400067049) 16-17 2.682951825 16-27 2.081916252 17-18 2.665391307 18-19 2.665400230 18-28 2.081727819 ( 1.419756964) ( 1.101702636) ( 1.410464338) ( 1.410469060) ( 1.101602921) 19-20 2.682928851 19-22 2.769449747 20-29 2.081943362 21-22 2.682991205 21-36 2.081919064 ( 1.419744806) ( 1.465529693) ( 1.101716982) ( 1.419777803) ( 1.101704124) Bond angles 1- 2- 3 120.49128038 1- 2-25 119.40028923 1- 6- 5 121.03576484 1- 6-23 120.39814225 2- 1- 6 120.49631985 2- 1-26 119.41647182 2- 3- 4 121.03311349 2- 3-24 120.42747097 3- 2-25 120.10843039 3- 4- 5 118.47436269 3- 4-21 122.27535776 4- 3-24 118.53941555 4- 5- 6 118.46915875 4- 5-20 119.26246613 4-21-22 122.00604881 4-21-36 119.23556446 5- 4-21 119.25027955 5- 6-23 118.56609291 5-20-19 122.00527783 5-20-29 119.20070414 6- 1-26 120.08720833 6- 5-20 122.26837511 7- 8- 9 122.27262223 7- 8-17 118.99303756 7-22-19 118.98179632 7-22-21 122.27666292 8- 7-22 122.02454962 8- 7-35 118.96628169 8- 9-10 122.00482335 8- 9-34 118.79426826 8-17-16 118.74208490 8-17-18 118.98211359 9- 8-17 118.73434020 9-10-11 122.26960204 9-10-15 119.26154562 10- 9-34 119.20090839 10-11-12 121.03734265 10-11-33 118.56615958 10-15-14 118.47313890 10-15-16 119.25144183 11-10-15 118.46885234 11-12-13 120.49408575 11-12-32 120.08625442 12-11-33 120.39649777 12-13-14 120.49121339 12-13-31 119.41485632 13-12-32 119.41965983 13-14-15 121.03536698 13-14-30 120.42483818 14-13-31 120.09393029 14-15-16 122.27541927 15-14-30 118.53979485 15-16-17 122.00576409 15-16-27 119.23511496 16-17-18 122.27580151 17-16-27 118.75912095 17-18-19 122.02467404 17-18-28 119.00873307 18-19-20 122.27178421 18-19-22 118.99382888 19-18-28 118.96659289 19-20-29 118.79401803 19-22-21 118.74154076 20-19-22 118.73438692 22- 7-35 119.00916869 22-21-36 118.75838673 NUCLEAR CHARGE: 146 NUMBER OF PRIMITIVE AOS: 692 NUMBER OF SYMMETRY AOS: 670 NUMBER OF CONTRACTIONS: 378 ( 378A ) NUMBER OF CORE ORBITALS: 22 ( 22A ) NUMBER OF VALENCE ORBITALS: 102 ( 102A ) NUCLEAR REPULSION ENERGY 1483.67480555 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 Eigenvalues of metric 1 0.883E-04 0.141E-03 0.238E-03 0.314E-03 0.335E-03 0.384E-03 0.441E-03 0.476E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Exact exchange will be calculated, factor: 1.0000 Functional: PBEX Factor: 1.0000 Functional: PBEC Factor: 1.0000 Computed new grid on record 1800.1 in CPU time 2.2 Localised embedding is truncating AOs of the enviornment 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 =104 Number of functions on enviorment atoms =274 Mulliken net orbital population of ALL AOs = 47.52585790 Mulliken net orbital population of active AOs = 38.25668787 Mulliken net opbital population on environment AOs = 9.26917002 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-240 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241-260 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261-280 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281-300 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301-320 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321-340 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341-360 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361-378 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 Keeping basis centres : 1 [C] 2 [C] 3 [C] 4 [C] 5 [C] 6 [C] 7 [C] 8 [C] 9 [C] 10 [C] 11 [C] 12 [C] 13 [C] 14 [C] 15 [C] 16 [C] 17 [C] 18 [C] 19 [C] 20 [C] 21 [C] 22 [C] 23 [H] 24 [H] 25 [H] 26 [H] 27 [H] 28 [H] 29 [H] 30 [H] 31 [H] 32 [H] 33 [H] 34 [H] 35 [H] 36 [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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-240 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241-260 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261-280 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281-300 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301-320 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321-340 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341-360 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361-378 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 Number of functions is being trimmed from 378 to 378 Trimmed basis set is: Basis set: RE-BASIS Basis size: 378 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 6665.000000 0.000692 -0.000146 0.000000 1 s 1000.000000 0.005329 -0.001154 0.000000 1 s 228.000000 0.027077 -0.005725 0.000000 1 s 64.710000 0.101718 -0.023312 0.000000 1 s 21.060000 0.274740 -0.063955 0.000000 1 s 7.495000 0.448564 -0.149981 0.000000 1 s 2.797000 0.285074 -0.127262 0.000000 1 s 0.521500 0.015204 0.544529 0.000000 1 s 0.159600 -0.003191 0.580496 1.000000 1 p 9.439000 0.038109 0.000000 1 p 2.002000 0.209480 0.000000 1 p 0.545600 0.508557 0.000000 1 p 0.151700 0.468842 1.000000 1 d 0.550000 0.577350 2 s 6665.000000 0.000692 -0.000146 0.000000 2 s 1000.000000 0.005329 -0.001154 0.000000 2 s 228.000000 0.027077 -0.005725 0.000000 2 s 64.710000 0.101718 -0.023312 0.000000 2 s 21.060000 0.274740 -0.063955 0.000000 2 s 7.495000 0.448564 -0.149981 0.000000 2 s 2.797000 0.285074 -0.127262 0.000000 2 s 0.521500 0.015204 0.544529 0.000000 2 s 0.159600 -0.003191 0.580496 1.000000 2 p 9.439000 0.038109 0.000000 2 p 2.002000 0.209480 0.000000 2 p 0.545600 0.508557 0.000000 2 p 0.151700 0.468842 1.000000 2 d 0.550000 0.577350 3 s 6665.000000 0.000692 -0.000146 0.000000 3 s 1000.000000 0.005329 -0.001154 0.000000 3 s 228.000000 0.027077 -0.005725 0.000000 3 s 64.710000 0.101718 -0.023312 0.000000 3 s 21.060000 0.274740 -0.063955 0.000000 3 s 7.495000 0.448564 -0.149981 0.000000 3 s 2.797000 0.285074 -0.127262 0.000000 3 s 0.521500 0.015204 0.544529 0.000000 3 s 0.159600 -0.003191 0.580496 1.000000 3 p 9.439000 0.038109 0.000000 3 p 2.002000 0.209480 0.000000 3 p 0.545600 0.508557 0.000000 3 p 0.151700 0.468842 1.000000 3 d 0.550000 0.577350 4 s 6665.000000 0.000692 -0.000146 0.000000 4 s 1000.000000 0.005329 -0.001154 0.000000 4 s 228.000000 0.027077 -0.005725 0.000000 4 s 64.710000 0.101718 -0.023312 0.000000 4 s 21.060000 0.274740 -0.063955 0.000000 4 s 7.495000 0.448564 -0.149981 0.000000 4 s 2.797000 0.285074 -0.127262 0.000000 4 s 0.521500 0.015204 0.544529 0.000000 4 s 0.159600 -0.003191 0.580496 1.000000 4 p 9.439000 0.038109 0.000000 4 p 2.002000 0.209480 0.000000 4 p 0.545600 0.508557 0.000000 4 p 0.151700 0.468842 1.000000 4 d 0.550000 0.577350 5 s 6665.000000 0.000692 -0.000146 0.000000 5 s 1000.000000 0.005329 -0.001154 0.000000 5 s 228.000000 0.027077 -0.005725 0.000000 5 s 64.710000 0.101718 -0.023312 0.000000 5 s 21.060000 0.274740 -0.063955 0.000000 5 s 7.495000 0.448564 -0.149981 0.000000 5 s 2.797000 0.285074 -0.127262 0.000000 5 s 0.521500 0.015204 0.544529 0.000000 5 s 0.159600 -0.003191 0.580496 1.000000 5 p 9.439000 0.038109 0.000000 5 p 2.002000 0.209480 0.000000 5 p 0.545600 0.508557 0.000000 5 p 0.151700 0.468842 1.000000 5 d 0.550000 0.577350 6 s 6665.000000 0.000692 -0.000146 0.000000 6 s 1000.000000 0.005329 -0.001154 0.000000 6 s 228.000000 0.027077 -0.005725 0.000000 6 s 64.710000 0.101718 -0.023312 0.000000 6 s 21.060000 0.274740 -0.063955 0.000000 6 s 7.495000 0.448564 -0.149981 0.000000 6 s 2.797000 0.285074 -0.127262 0.000000 6 s 0.521500 0.015204 0.544529 0.000000 6 s 0.159600 -0.003191 0.580496 1.000000 6 p 9.439000 0.038109 0.000000 6 p 2.002000 0.209480 0.000000 6 p 0.545600 0.508557 0.000000 6 p 0.151700 0.468842 1.000000 6 d 0.550000 0.577350 7 s 6665.000000 0.000692 -0.000146 0.000000 7 s 1000.000000 0.005329 -0.001154 0.000000 7 s 228.000000 0.027077 -0.005725 0.000000 7 s 64.710000 0.101718 -0.023312 0.000000 7 s 21.060000 0.274740 -0.063955 0.000000 7 s 7.495000 0.448564 -0.149981 0.000000 7 s 2.797000 0.285074 -0.127262 0.000000 7 s 0.521500 0.015204 0.544529 0.000000 7 s 0.159600 -0.003191 0.580496 1.000000 7 p 9.439000 0.038109 0.000000 7 p 2.002000 0.209480 0.000000 7 p 0.545600 0.508557 0.000000 7 p 0.151700 0.468842 1.000000 7 d 0.550000 0.577350 8 s 6665.000000 0.000692 -0.000146 0.000000 8 s 1000.000000 0.005329 -0.001154 0.000000 8 s 228.000000 0.027077 -0.005725 0.000000 8 s 64.710000 0.101718 -0.023312 0.000000 8 s 21.060000 0.274740 -0.063955 0.000000 8 s 7.495000 0.448564 -0.149981 0.000000 8 s 2.797000 0.285074 -0.127262 0.000000 8 s 0.521500 0.015204 0.544529 0.000000 8 s 0.159600 -0.003191 0.580496 1.000000 8 p 9.439000 0.038109 0.000000 8 p 2.002000 0.209480 0.000000 8 p 0.545600 0.508557 0.000000 8 p 0.151700 0.468842 1.000000 8 d 0.550000 0.577350 9 s 6665.000000 0.000692 -0.000146 0.000000 9 s 1000.000000 0.005329 -0.001154 0.000000 9 s 228.000000 0.027077 -0.005725 0.000000 9 s 64.710000 0.101718 -0.023312 0.000000 9 s 21.060000 0.274740 -0.063955 0.000000 9 s 7.495000 0.448564 -0.149981 0.000000 9 s 2.797000 0.285074 -0.127262 0.000000 9 s 0.521500 0.015204 0.544529 0.000000 9 s 0.159600 -0.003191 0.580496 1.000000 9 p 9.439000 0.038109 0.000000 9 p 2.002000 0.209480 0.000000 9 p 0.545600 0.508557 0.000000 9 p 0.151700 0.468842 1.000000 9 d 0.550000 0.577350 10 s 6665.000000 0.000692 -0.000146 0.000000 10 s 1000.000000 0.005329 -0.001154 0.000000 10 s 228.000000 0.027077 -0.005725 0.000000 10 s 64.710000 0.101718 -0.023312 0.000000 10 s 21.060000 0.274740 -0.063955 0.000000 10 s 7.495000 0.448564 -0.149981 0.000000 10 s 2.797000 0.285074 -0.127262 0.000000 10 s 0.521500 0.015204 0.544529 0.000000 10 s 0.159600 -0.003191 0.580496 1.000000 10 p 9.439000 0.038109 0.000000 10 p 2.002000 0.209480 0.000000 10 p 0.545600 0.508557 0.000000 10 p 0.151700 0.468842 1.000000 10 d 0.550000 0.577350 11 s 6665.000000 0.000692 -0.000146 0.000000 11 s 1000.000000 0.005329 -0.001154 0.000000 11 s 228.000000 0.027077 -0.005725 0.000000 11 s 64.710000 0.101718 -0.023312 0.000000 11 s 21.060000 0.274740 -0.063955 0.000000 11 s 7.495000 0.448564 -0.149981 0.000000 11 s 2.797000 0.285074 -0.127262 0.000000 11 s 0.521500 0.015204 0.544529 0.000000 11 s 0.159600 -0.003191 0.580496 1.000000 11 p 9.439000 0.038109 0.000000 11 p 2.002000 0.209480 0.000000 11 p 0.545600 0.508557 0.000000 11 p 0.151700 0.468842 1.000000 11 d 0.550000 0.577350 12 s 6665.000000 0.000692 -0.000146 0.000000 12 s 1000.000000 0.005329 -0.001154 0.000000 12 s 228.000000 0.027077 -0.005725 0.000000 12 s 64.710000 0.101718 -0.023312 0.000000 12 s 21.060000 0.274740 -0.063955 0.000000 12 s 7.495000 0.448564 -0.149981 0.000000 12 s 2.797000 0.285074 -0.127262 0.000000 12 s 0.521500 0.015204 0.544529 0.000000 12 s 0.159600 -0.003191 0.580496 1.000000 12 p 9.439000 0.038109 0.000000 12 p 2.002000 0.209480 0.000000 12 p 0.545600 0.508557 0.000000 12 p 0.151700 0.468842 1.000000 12 d 0.550000 0.577350 13 s 6665.000000 0.000692 -0.000146 0.000000 13 s 1000.000000 0.005329 -0.001154 0.000000 13 s 228.000000 0.027077 -0.005725 0.000000 13 s 64.710000 0.101718 -0.023312 0.000000 13 s 21.060000 0.274740 -0.063955 0.000000 13 s 7.495000 0.448564 -0.149981 0.000000 13 s 2.797000 0.285074 -0.127262 0.000000 13 s 0.521500 0.015204 0.544529 0.000000 13 s 0.159600 -0.003191 0.580496 1.000000 13 p 9.439000 0.038109 0.000000 13 p 2.002000 0.209480 0.000000 13 p 0.545600 0.508557 0.000000 13 p 0.151700 0.468842 1.000000 13 d 0.550000 0.577350 14 s 6665.000000 0.000692 -0.000146 0.000000 14 s 1000.000000 0.005329 -0.001154 0.000000 14 s 228.000000 0.027077 -0.005725 0.000000 14 s 64.710000 0.101718 -0.023312 0.000000 14 s 21.060000 0.274740 -0.063955 0.000000 14 s 7.495000 0.448564 -0.149981 0.000000 14 s 2.797000 0.285074 -0.127262 0.000000 14 s 0.521500 0.015204 0.544529 0.000000 14 s 0.159600 -0.003191 0.580496 1.000000 14 p 9.439000 0.038109 0.000000 14 p 2.002000 0.209480 0.000000 14 p 0.545600 0.508557 0.000000 14 p 0.151700 0.468842 1.000000 14 d 0.550000 0.577350 15 s 6665.000000 0.000692 -0.000146 0.000000 15 s 1000.000000 0.005329 -0.001154 0.000000 15 s 228.000000 0.027077 -0.005725 0.000000 15 s 64.710000 0.101718 -0.023312 0.000000 15 s 21.060000 0.274740 -0.063955 0.000000 15 s 7.495000 0.448564 -0.149981 0.000000 15 s 2.797000 0.285074 -0.127262 0.000000 15 s 0.521500 0.015204 0.544529 0.000000 15 s 0.159600 -0.003191 0.580496 1.000000 15 p 9.439000 0.038109 0.000000 15 p 2.002000 0.209480 0.000000 15 p 0.545600 0.508557 0.000000 15 p 0.151700 0.468842 1.000000 15 d 0.550000 0.577350 16 s 6665.000000 0.000692 -0.000146 0.000000 16 s 1000.000000 0.005329 -0.001154 0.000000 16 s 228.000000 0.027077 -0.005725 0.000000 16 s 64.710000 0.101718 -0.023312 0.000000 16 s 21.060000 0.274740 -0.063955 0.000000 16 s 7.495000 0.448564 -0.149981 0.000000 16 s 2.797000 0.285074 -0.127262 0.000000 16 s 0.521500 0.015204 0.544529 0.000000 16 s 0.159600 -0.003191 0.580496 1.000000 16 p 9.439000 0.038109 0.000000 16 p 2.002000 0.209480 0.000000 16 p 0.545600 0.508557 0.000000 16 p 0.151700 0.468842 1.000000 16 d 0.550000 0.577350 17 s 6665.000000 0.000692 -0.000146 0.000000 17 s 1000.000000 0.005329 -0.001154 0.000000 17 s 228.000000 0.027077 -0.005725 0.000000 17 s 64.710000 0.101718 -0.023312 0.000000 17 s 21.060000 0.274740 -0.063955 0.000000 17 s 7.495000 0.448564 -0.149981 0.000000 17 s 2.797000 0.285074 -0.127262 0.000000 17 s 0.521500 0.015204 0.544529 0.000000 17 s 0.159600 -0.003191 0.580496 1.000000 17 p 9.439000 0.038109 0.000000 17 p 2.002000 0.209480 0.000000 17 p 0.545600 0.508557 0.000000 17 p 0.151700 0.468842 1.000000 17 d 0.550000 0.577350 18 s 6665.000000 0.000692 -0.000146 0.000000 18 s 1000.000000 0.005329 -0.001154 0.000000 18 s 228.000000 0.027077 -0.005725 0.000000 18 s 64.710000 0.101718 -0.023312 0.000000 18 s 21.060000 0.274740 -0.063955 0.000000 18 s 7.495000 0.448564 -0.149981 0.000000 18 s 2.797000 0.285074 -0.127262 0.000000 18 s 0.521500 0.015204 0.544529 0.000000 18 s 0.159600 -0.003191 0.580496 1.000000 18 p 9.439000 0.038109 0.000000 18 p 2.002000 0.209480 0.000000 18 p 0.545600 0.508557 0.000000 18 p 0.151700 0.468842 1.000000 18 d 0.550000 0.577350 19 s 6665.000000 0.000692 -0.000146 0.000000 19 s 1000.000000 0.005329 -0.001154 0.000000 19 s 228.000000 0.027077 -0.005725 0.000000 19 s 64.710000 0.101718 -0.023312 0.000000 19 s 21.060000 0.274740 -0.063955 0.000000 19 s 7.495000 0.448564 -0.149981 0.000000 19 s 2.797000 0.285074 -0.127262 0.000000 19 s 0.521500 0.015204 0.544529 0.000000 19 s 0.159600 -0.003191 0.580496 1.000000 19 p 9.439000 0.038109 0.000000 19 p 2.002000 0.209480 0.000000 19 p 0.545600 0.508557 0.000000 19 p 0.151700 0.468842 1.000000 19 d 0.550000 0.577350 20 s 6665.000000 0.000692 -0.000146 0.000000 20 s 1000.000000 0.005329 -0.001154 0.000000 20 s 228.000000 0.027077 -0.005725 0.000000 20 s 64.710000 0.101718 -0.023312 0.000000 20 s 21.060000 0.274740 -0.063955 0.000000 20 s 7.495000 0.448564 -0.149981 0.000000 20 s 2.797000 0.285074 -0.127262 0.000000 20 s 0.521500 0.015204 0.544529 0.000000 20 s 0.159600 -0.003191 0.580496 1.000000 20 p 9.439000 0.038109 0.000000 20 p 2.002000 0.209480 0.000000 20 p 0.545600 0.508557 0.000000 20 p 0.151700 0.468842 1.000000 20 d 0.550000 0.577350 21 s 6665.000000 0.000692 -0.000146 0.000000 21 s 1000.000000 0.005329 -0.001154 0.000000 21 s 228.000000 0.027077 -0.005725 0.000000 21 s 64.710000 0.101718 -0.023312 0.000000 21 s 21.060000 0.274740 -0.063955 0.000000 21 s 7.495000 0.448564 -0.149981 0.000000 21 s 2.797000 0.285074 -0.127262 0.000000 21 s 0.521500 0.015204 0.544529 0.000000 21 s 0.159600 -0.003191 0.580496 1.000000 21 p 9.439000 0.038109 0.000000 21 p 2.002000 0.209480 0.000000 21 p 0.545600 0.508557 0.000000 21 p 0.151700 0.468842 1.000000 21 d 0.550000 0.577350 22 s 6665.000000 0.000692 -0.000146 0.000000 22 s 1000.000000 0.005329 -0.001154 0.000000 22 s 228.000000 0.027077 -0.005725 0.000000 22 s 64.710000 0.101718 -0.023312 0.000000 22 s 21.060000 0.274740 -0.063955 0.000000 22 s 7.495000 0.448564 -0.149981 0.000000 22 s 2.797000 0.285074 -0.127262 0.000000 22 s 0.521500 0.015204 0.544529 0.000000 22 s 0.159600 -0.003191 0.580496 1.000000 22 p 9.439000 0.038109 0.000000 22 p 2.002000 0.209480 0.000000 22 p 0.545600 0.508557 0.000000 22 p 0.151700 0.468842 1.000000 22 d 0.550000 0.577350 23 s 13.010000 0.019685 0.000000 23 s 1.962000 0.137977 0.000000 23 s 0.444600 0.478148 0.000000 23 s 0.122000 0.501240 1.000000 23 p 0.727000 1.000000 24 s 13.010000 0.019685 0.000000 24 s 1.962000 0.137977 0.000000 24 s 0.444600 0.478148 0.000000 24 s 0.122000 0.501240 1.000000 24 p 0.727000 1.000000 25 s 13.010000 0.019685 0.000000 25 s 1.962000 0.137977 0.000000 25 s 0.444600 0.478148 0.000000 25 s 0.122000 0.501240 1.000000 25 p 0.727000 1.000000 26 s 13.010000 0.019685 0.000000 26 s 1.962000 0.137977 0.000000 26 s 0.444600 0.478148 0.000000 26 s 0.122000 0.501240 1.000000 26 p 0.727000 1.000000 27 s 13.010000 0.019685 0.000000 27 s 1.962000 0.137977 0.000000 27 s 0.444600 0.478148 0.000000 27 s 0.122000 0.501240 1.000000 27 p 0.727000 1.000000 28 s 13.010000 0.019685 0.000000 28 s 1.962000 0.137977 0.000000 28 s 0.444600 0.478148 0.000000 28 s 0.122000 0.501240 1.000000 28 p 0.727000 1.000000 29 s 13.010000 0.019685 0.000000 29 s 1.962000 0.137977 0.000000 29 s 0.444600 0.478148 0.000000 29 s 0.122000 0.501240 1.000000 29 p 0.727000 1.000000 30 s 13.010000 0.019685 0.000000 30 s 1.962000 0.137977 0.000000 30 s 0.444600 0.478148 0.000000 30 s 0.122000 0.501240 1.000000 30 p 0.727000 1.000000 31 s 13.010000 0.019685 0.000000 31 s 1.962000 0.137977 0.000000 31 s 0.444600 0.478148 0.000000 31 s 0.122000 0.501240 1.000000 31 p 0.727000 1.000000 32 s 13.010000 0.019685 0.000000 32 s 1.962000 0.137977 0.000000 32 s 0.444600 0.478148 0.000000 32 s 0.122000 0.501240 1.000000 32 p 0.727000 1.000000 33 s 13.010000 0.019685 0.000000 33 s 1.962000 0.137977 0.000000 33 s 0.444600 0.478148 0.000000 33 s 0.122000 0.501240 1.000000 33 p 0.727000 1.000000 34 s 13.010000 0.019685 0.000000 34 s 1.962000 0.137977 0.000000 34 s 0.444600 0.478148 0.000000 34 s 0.122000 0.501240 1.000000 34 p 0.727000 1.000000 35 s 13.010000 0.019685 0.000000 35 s 1.962000 0.137977 0.000000 35 s 0.444600 0.478148 0.000000 35 s 0.122000 0.501240 1.000000 35 p 0.727000 1.000000 36 s 13.010000 0.019685 0.000000 36 s 1.962000 0.137977 0.000000 36 s 0.444600 0.478148 0.000000 36 s 0.122000 0.501240 1.000000 36 p 0.727000 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 378 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 6665.000000 0.000692 -0.000146 0.000000 1 s 1000.000000 0.005329 -0.001154 0.000000 1 s 228.000000 0.027077 -0.005725 0.000000 1 s 64.710000 0.101718 -0.023312 0.000000 1 s 21.060000 0.274740 -0.063955 0.000000 1 s 7.495000 0.448564 -0.149981 0.000000 1 s 2.797000 0.285074 -0.127262 0.000000 1 s 0.521500 0.015204 0.544529 0.000000 1 s 0.159600 -0.003191 0.580496 1.000000 1 p 9.439000 0.038109 0.000000 1 p 2.002000 0.209480 0.000000 1 p 0.545600 0.508557 0.000000 1 p 0.151700 0.468842 1.000000 1 d 0.550000 0.577350 2 s 6665.000000 0.000692 -0.000146 0.000000 2 s 1000.000000 0.005329 -0.001154 0.000000 2 s 228.000000 0.027077 -0.005725 0.000000 2 s 64.710000 0.101718 -0.023312 0.000000 2 s 21.060000 0.274740 -0.063955 0.000000 2 s 7.495000 0.448564 -0.149981 0.000000 2 s 2.797000 0.285074 -0.127262 0.000000 2 s 0.521500 0.015204 0.544529 0.000000 2 s 0.159600 -0.003191 0.580496 1.000000 2 p 9.439000 0.038109 0.000000 2 p 2.002000 0.209480 0.000000 2 p 0.545600 0.508557 0.000000 2 p 0.151700 0.468842 1.000000 2 d 0.550000 0.577350 3 s 6665.000000 0.000692 -0.000146 0.000000 3 s 1000.000000 0.005329 -0.001154 0.000000 3 s 228.000000 0.027077 -0.005725 0.000000 3 s 64.710000 0.101718 -0.023312 0.000000 3 s 21.060000 0.274740 -0.063955 0.000000 3 s 7.495000 0.448564 -0.149981 0.000000 3 s 2.797000 0.285074 -0.127262 0.000000 3 s 0.521500 0.015204 0.544529 0.000000 3 s 0.159600 -0.003191 0.580496 1.000000 3 p 9.439000 0.038109 0.000000 3 p 2.002000 0.209480 0.000000 3 p 0.545600 0.508557 0.000000 3 p 0.151700 0.468842 1.000000 3 d 0.550000 0.577350 4 s 6665.000000 0.000692 -0.000146 0.000000 4 s 1000.000000 0.005329 -0.001154 0.000000 4 s 228.000000 0.027077 -0.005725 0.000000 4 s 64.710000 0.101718 -0.023312 0.000000 4 s 21.060000 0.274740 -0.063955 0.000000 4 s 7.495000 0.448564 -0.149981 0.000000 4 s 2.797000 0.285074 -0.127262 0.000000 4 s 0.521500 0.015204 0.544529 0.000000 4 s 0.159600 -0.003191 0.580496 1.000000 4 p 9.439000 0.038109 0.000000 4 p 2.002000 0.209480 0.000000 4 p 0.545600 0.508557 0.000000 4 p 0.151700 0.468842 1.000000 4 d 0.550000 0.577350 5 s 6665.000000 0.000692 -0.000146 0.000000 5 s 1000.000000 0.005329 -0.001154 0.000000 5 s 228.000000 0.027077 -0.005725 0.000000 5 s 64.710000 0.101718 -0.023312 0.000000 5 s 21.060000 0.274740 -0.063955 0.000000 5 s 7.495000 0.448564 -0.149981 0.000000 5 s 2.797000 0.285074 -0.127262 0.000000 5 s 0.521500 0.015204 0.544529 0.000000 5 s 0.159600 -0.003191 0.580496 1.000000 5 p 9.439000 0.038109 0.000000 5 p 2.002000 0.209480 0.000000 5 p 0.545600 0.508557 0.000000 5 p 0.151700 0.468842 1.000000 5 d 0.550000 0.577350 6 s 6665.000000 0.000692 -0.000146 0.000000 6 s 1000.000000 0.005329 -0.001154 0.000000 6 s 228.000000 0.027077 -0.005725 0.000000 6 s 64.710000 0.101718 -0.023312 0.000000 6 s 21.060000 0.274740 -0.063955 0.000000 6 s 7.495000 0.448564 -0.149981 0.000000 6 s 2.797000 0.285074 -0.127262 0.000000 6 s 0.521500 0.015204 0.544529 0.000000 6 s 0.159600 -0.003191 0.580496 1.000000 6 p 9.439000 0.038109 0.000000 6 p 2.002000 0.209480 0.000000 6 p 0.545600 0.508557 0.000000 6 p 0.151700 0.468842 1.000000 6 d 0.550000 0.577350 7 s 6665.000000 0.000692 -0.000146 0.000000 7 s 1000.000000 0.005329 -0.001154 0.000000 7 s 228.000000 0.027077 -0.005725 0.000000 7 s 64.710000 0.101718 -0.023312 0.000000 7 s 21.060000 0.274740 -0.063955 0.000000 7 s 7.495000 0.448564 -0.149981 0.000000 7 s 2.797000 0.285074 -0.127262 0.000000 7 s 0.521500 0.015204 0.544529 0.000000 7 s 0.159600 -0.003191 0.580496 1.000000 7 p 9.439000 0.038109 0.000000 7 p 2.002000 0.209480 0.000000 7 p 0.545600 0.508557 0.000000 7 p 0.151700 0.468842 1.000000 7 d 0.550000 0.577350 8 s 6665.000000 0.000692 -0.000146 0.000000 8 s 1000.000000 0.005329 -0.001154 0.000000 8 s 228.000000 0.027077 -0.005725 0.000000 8 s 64.710000 0.101718 -0.023312 0.000000 8 s 21.060000 0.274740 -0.063955 0.000000 8 s 7.495000 0.448564 -0.149981 0.000000 8 s 2.797000 0.285074 -0.127262 0.000000 8 s 0.521500 0.015204 0.544529 0.000000 8 s 0.159600 -0.003191 0.580496 1.000000 8 p 9.439000 0.038109 0.000000 8 p 2.002000 0.209480 0.000000 8 p 0.545600 0.508557 0.000000 8 p 0.151700 0.468842 1.000000 8 d 0.550000 0.577350 9 s 6665.000000 0.000692 -0.000146 0.000000 9 s 1000.000000 0.005329 -0.001154 0.000000 9 s 228.000000 0.027077 -0.005725 0.000000 9 s 64.710000 0.101718 -0.023312 0.000000 9 s 21.060000 0.274740 -0.063955 0.000000 9 s 7.495000 0.448564 -0.149981 0.000000 9 s 2.797000 0.285074 -0.127262 0.000000 9 s 0.521500 0.015204 0.544529 0.000000 9 s 0.159600 -0.003191 0.580496 1.000000 9 p 9.439000 0.038109 0.000000 9 p 2.002000 0.209480 0.000000 9 p 0.545600 0.508557 0.000000 9 p 0.151700 0.468842 1.000000 9 d 0.550000 0.577350 10 s 6665.000000 0.000692 -0.000146 0.000000 10 s 1000.000000 0.005329 -0.001154 0.000000 10 s 228.000000 0.027077 -0.005725 0.000000 10 s 64.710000 0.101718 -0.023312 0.000000 10 s 21.060000 0.274740 -0.063955 0.000000 10 s 7.495000 0.448564 -0.149981 0.000000 10 s 2.797000 0.285074 -0.127262 0.000000 10 s 0.521500 0.015204 0.544529 0.000000 10 s 0.159600 -0.003191 0.580496 1.000000 10 p 9.439000 0.038109 0.000000 10 p 2.002000 0.209480 0.000000 10 p 0.545600 0.508557 0.000000 10 p 0.151700 0.468842 1.000000 10 d 0.550000 0.577350 11 s 6665.000000 0.000692 -0.000146 0.000000 11 s 1000.000000 0.005329 -0.001154 0.000000 11 s 228.000000 0.027077 -0.005725 0.000000 11 s 64.710000 0.101718 -0.023312 0.000000 11 s 21.060000 0.274740 -0.063955 0.000000 11 s 7.495000 0.448564 -0.149981 0.000000 11 s 2.797000 0.285074 -0.127262 0.000000 11 s 0.521500 0.015204 0.544529 0.000000 11 s 0.159600 -0.003191 0.580496 1.000000 11 p 9.439000 0.038109 0.000000 11 p 2.002000 0.209480 0.000000 11 p 0.545600 0.508557 0.000000 11 p 0.151700 0.468842 1.000000 11 d 0.550000 0.577350 12 s 6665.000000 0.000692 -0.000146 0.000000 12 s 1000.000000 0.005329 -0.001154 0.000000 12 s 228.000000 0.027077 -0.005725 0.000000 12 s 64.710000 0.101718 -0.023312 0.000000 12 s 21.060000 0.274740 -0.063955 0.000000 12 s 7.495000 0.448564 -0.149981 0.000000 12 s 2.797000 0.285074 -0.127262 0.000000 12 s 0.521500 0.015204 0.544529 0.000000 12 s 0.159600 -0.003191 0.580496 1.000000 12 p 9.439000 0.038109 0.000000 12 p 2.002000 0.209480 0.000000 12 p 0.545600 0.508557 0.000000 12 p 0.151700 0.468842 1.000000 12 d 0.550000 0.577350 13 s 6665.000000 0.000692 -0.000146 0.000000 13 s 1000.000000 0.005329 -0.001154 0.000000 13 s 228.000000 0.027077 -0.005725 0.000000 13 s 64.710000 0.101718 -0.023312 0.000000 13 s 21.060000 0.274740 -0.063955 0.000000 13 s 7.495000 0.448564 -0.149981 0.000000 13 s 2.797000 0.285074 -0.127262 0.000000 13 s 0.521500 0.015204 0.544529 0.000000 13 s 0.159600 -0.003191 0.580496 1.000000 13 p 9.439000 0.038109 0.000000 13 p 2.002000 0.209480 0.000000 13 p 0.545600 0.508557 0.000000 13 p 0.151700 0.468842 1.000000 13 d 0.550000 0.577350 14 s 6665.000000 0.000692 -0.000146 0.000000 14 s 1000.000000 0.005329 -0.001154 0.000000 14 s 228.000000 0.027077 -0.005725 0.000000 14 s 64.710000 0.101718 -0.023312 0.000000 14 s 21.060000 0.274740 -0.063955 0.000000 14 s 7.495000 0.448564 -0.149981 0.000000 14 s 2.797000 0.285074 -0.127262 0.000000 14 s 0.521500 0.015204 0.544529 0.000000 14 s 0.159600 -0.003191 0.580496 1.000000 14 p 9.439000 0.038109 0.000000 14 p 2.002000 0.209480 0.000000 14 p 0.545600 0.508557 0.000000 14 p 0.151700 0.468842 1.000000 14 d 0.550000 0.577350 15 s 6665.000000 0.000692 -0.000146 0.000000 15 s 1000.000000 0.005329 -0.001154 0.000000 15 s 228.000000 0.027077 -0.005725 0.000000 15 s 64.710000 0.101718 -0.023312 0.000000 15 s 21.060000 0.274740 -0.063955 0.000000 15 s 7.495000 0.448564 -0.149981 0.000000 15 s 2.797000 0.285074 -0.127262 0.000000 15 s 0.521500 0.015204 0.544529 0.000000 15 s 0.159600 -0.003191 0.580496 1.000000 15 p 9.439000 0.038109 0.000000 15 p 2.002000 0.209480 0.000000 15 p 0.545600 0.508557 0.000000 15 p 0.151700 0.468842 1.000000 15 d 0.550000 0.577350 16 s 6665.000000 0.000692 -0.000146 0.000000 16 s 1000.000000 0.005329 -0.001154 0.000000 16 s 228.000000 0.027077 -0.005725 0.000000 16 s 64.710000 0.101718 -0.023312 0.000000 16 s 21.060000 0.274740 -0.063955 0.000000 16 s 7.495000 0.448564 -0.149981 0.000000 16 s 2.797000 0.285074 -0.127262 0.000000 16 s 0.521500 0.015204 0.544529 0.000000 16 s 0.159600 -0.003191 0.580496 1.000000 16 p 9.439000 0.038109 0.000000 16 p 2.002000 0.209480 0.000000 16 p 0.545600 0.508557 0.000000 16 p 0.151700 0.468842 1.000000 16 d 0.550000 0.577350 17 s 6665.000000 0.000692 -0.000146 0.000000 17 s 1000.000000 0.005329 -0.001154 0.000000 17 s 228.000000 0.027077 -0.005725 0.000000 17 s 64.710000 0.101718 -0.023312 0.000000 17 s 21.060000 0.274740 -0.063955 0.000000 17 s 7.495000 0.448564 -0.149981 0.000000 17 s 2.797000 0.285074 -0.127262 0.000000 17 s 0.521500 0.015204 0.544529 0.000000 17 s 0.159600 -0.003191 0.580496 1.000000 17 p 9.439000 0.038109 0.000000 17 p 2.002000 0.209480 0.000000 17 p 0.545600 0.508557 0.000000 17 p 0.151700 0.468842 1.000000 17 d 0.550000 0.577350 18 s 6665.000000 0.000692 -0.000146 0.000000 18 s 1000.000000 0.005329 -0.001154 0.000000 18 s 228.000000 0.027077 -0.005725 0.000000 18 s 64.710000 0.101718 -0.023312 0.000000 18 s 21.060000 0.274740 -0.063955 0.000000 18 s 7.495000 0.448564 -0.149981 0.000000 18 s 2.797000 0.285074 -0.127262 0.000000 18 s 0.521500 0.015204 0.544529 0.000000 18 s 0.159600 -0.003191 0.580496 1.000000 18 p 9.439000 0.038109 0.000000 18 p 2.002000 0.209480 0.000000 18 p 0.545600 0.508557 0.000000 18 p 0.151700 0.468842 1.000000 18 d 0.550000 0.577350 19 s 6665.000000 0.000692 -0.000146 0.000000 19 s 1000.000000 0.005329 -0.001154 0.000000 19 s 228.000000 0.027077 -0.005725 0.000000 19 s 64.710000 0.101718 -0.023312 0.000000 19 s 21.060000 0.274740 -0.063955 0.000000 19 s 7.495000 0.448564 -0.149981 0.000000 19 s 2.797000 0.285074 -0.127262 0.000000 19 s 0.521500 0.015204 0.544529 0.000000 19 s 0.159600 -0.003191 0.580496 1.000000 19 p 9.439000 0.038109 0.000000 19 p 2.002000 0.209480 0.000000 19 p 0.545600 0.508557 0.000000 19 p 0.151700 0.468842 1.000000 19 d 0.550000 0.577350 20 s 6665.000000 0.000692 -0.000146 0.000000 20 s 1000.000000 0.005329 -0.001154 0.000000 20 s 228.000000 0.027077 -0.005725 0.000000 20 s 64.710000 0.101718 -0.023312 0.000000 20 s 21.060000 0.274740 -0.063955 0.000000 20 s 7.495000 0.448564 -0.149981 0.000000 20 s 2.797000 0.285074 -0.127262 0.000000 20 s 0.521500 0.015204 0.544529 0.000000 20 s 0.159600 -0.003191 0.580496 1.000000 20 p 9.439000 0.038109 0.000000 20 p 2.002000 0.209480 0.000000 20 p 0.545600 0.508557 0.000000 20 p 0.151700 0.468842 1.000000 20 d 0.550000 0.577350 21 s 6665.000000 0.000692 -0.000146 0.000000 21 s 1000.000000 0.005329 -0.001154 0.000000 21 s 228.000000 0.027077 -0.005725 0.000000 21 s 64.710000 0.101718 -0.023312 0.000000 21 s 21.060000 0.274740 -0.063955 0.000000 21 s 7.495000 0.448564 -0.149981 0.000000 21 s 2.797000 0.285074 -0.127262 0.000000 21 s 0.521500 0.015204 0.544529 0.000000 21 s 0.159600 -0.003191 0.580496 1.000000 21 p 9.439000 0.038109 0.000000 21 p 2.002000 0.209480 0.000000 21 p 0.545600 0.508557 0.000000 21 p 0.151700 0.468842 1.000000 21 d 0.550000 0.577350 22 s 6665.000000 0.000692 -0.000146 0.000000 22 s 1000.000000 0.005329 -0.001154 0.000000 22 s 228.000000 0.027077 -0.005725 0.000000 22 s 64.710000 0.101718 -0.023312 0.000000 22 s 21.060000 0.274740 -0.063955 0.000000 22 s 7.495000 0.448564 -0.149981 0.000000 22 s 2.797000 0.285074 -0.127262 0.000000 22 s 0.521500 0.015204 0.544529 0.000000 22 s 0.159600 -0.003191 0.580496 1.000000 22 p 9.439000 0.038109 0.000000 22 p 2.002000 0.209480 0.000000 22 p 0.545600 0.508557 0.000000 22 p 0.151700 0.468842 1.000000 22 d 0.550000 0.577350 23 s 13.010000 0.019685 0.000000 23 s 1.962000 0.137977 0.000000 23 s 0.444600 0.478148 0.000000 23 s 0.122000 0.501240 1.000000 23 p 0.727000 1.000000 24 s 13.010000 0.019685 0.000000 24 s 1.962000 0.137977 0.000000 24 s 0.444600 0.478148 0.000000 24 s 0.122000 0.501240 1.000000 24 p 0.727000 1.000000 25 s 13.010000 0.019685 0.000000 25 s 1.962000 0.137977 0.000000 25 s 0.444600 0.478148 0.000000 25 s 0.122000 0.501240 1.000000 25 p 0.727000 1.000000 26 s 13.010000 0.019685 0.000000 26 s 1.962000 0.137977 0.000000 26 s 0.444600 0.478148 0.000000 26 s 0.122000 0.501240 1.000000 26 p 0.727000 1.000000 27 s 13.010000 0.019685 0.000000 27 s 1.962000 0.137977 0.000000 27 s 0.444600 0.478148 0.000000 27 s 0.122000 0.501240 1.000000 27 p 0.727000 1.000000 28 s 13.010000 0.019685 0.000000 28 s 1.962000 0.137977 0.000000 28 s 0.444600 0.478148 0.000000 28 s 0.122000 0.501240 1.000000 28 p 0.727000 1.000000 29 s 13.010000 0.019685 0.000000 29 s 1.962000 0.137977 0.000000 29 s 0.444600 0.478148 0.000000 29 s 0.122000 0.501240 1.000000 29 p 0.727000 1.000000 30 s 13.010000 0.019685 0.000000 30 s 1.962000 0.137977 0.000000 30 s 0.444600 0.478148 0.000000 30 s 0.122000 0.501240 1.000000 30 p 0.727000 1.000000 31 s 13.010000 0.019685 0.000000 31 s 1.962000 0.137977 0.000000 31 s 0.444600 0.478148 0.000000 31 s 0.122000 0.501240 1.000000 31 p 0.727000 1.000000 32 s 13.010000 0.019685 0.000000 32 s 1.962000 0.137977 0.000000 32 s 0.444600 0.478148 0.000000 32 s 0.122000 0.501240 1.000000 32 p 0.727000 1.000000 33 s 13.010000 0.019685 0.000000 33 s 1.962000 0.137977 0.000000 33 s 0.444600 0.478148 0.000000 33 s 0.122000 0.501240 1.000000 33 p 0.727000 1.000000 34 s 13.010000 0.019685 0.000000 34 s 1.962000 0.137977 0.000000 34 s 0.444600 0.478148 0.000000 34 s 0.122000 0.501240 1.000000 34 p 0.727000 1.000000 35 s 13.010000 0.019685 0.000000 35 s 1.962000 0.137977 0.000000 35 s 0.444600 0.478148 0.000000 35 s 0.122000 0.501240 1.000000 35 p 0.727000 1.000000 36 s 13.010000 0.019685 0.000000 36 s 1.962000 0.137977 0.000000 36 s 0.444600 0.478148 0.000000 36 s 0.122000 0.501240 1.000000 36 p 0.727000 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 C1 S cc-pVDZ selected for orbital group 1 Library entry C1 P cc-pVDZ selected for orbital group 1 Library entry C1 D cc-pVDZ selected for orbital group 1 Library entry H1 S cc-pVDZ selected for orbital group 23 Library entry H1 P cc-pVDZ selected for orbital group 23 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 C1 6.00 11.047851168 -17.493487617 0.000000000 2 C2 6.00 11.035763263 -14.782253747 0.000000000 3 C3 6.00 13.273655887 -13.451020515 0.000000000 4 C4 6.00 15.667770754 -14.735818288 0.000000000 5 C5 6.00 15.680031034 -17.499166059 0.000000000 6 C6 6.00 13.297378862 -18.804893125 0.000000000 7 C7 0.00 22.654415975 -13.410875623 0.000000000 8 C8 0.00 24.991462978 -14.692576715 0.000000000 9 C9 0.00 27.338330826 -13.392446974 0.000000000 10 C10 0.00 29.652144569 -14.675510030 0.000000000 11 C11 0.00 32.034853278 -13.369878764 0.000000000 12 C12 0.00 34.284393903 -14.681332148 0.000000000 13 C13 0.00 34.296339630 -17.392527105 0.000000000 14 C14 0.00 32.058361192 -18.723649154 0.000000000 15 C15 0.00 29.664306466 -17.438839825 0.000000000 16 C16 0.00 27.361650799 -18.741811192 0.000000000 17 C17 0.00 25.003617428 -17.462002960 0.000000000 18 C18 0.00 22.677700822 -18.763702910 0.000000000 19 C19 0.00 20.340688651 -17.482011645 0.000000000 20 C20 0.00 17.993838920 -18.782166852 0.000000000 21 C21 0.00 17.970410508 -13.432809451 0.000000000 22 C22 0.00 20.328504416 -14.712588701 0.000000000 23 H1 1.00 13.303089166 -20.885220589 0.000000000 24 H2 1.00 13.262064423 -11.370775863 0.000000000 25 H3 1.00 9.220482960 -13.770020101 0.000000000 26 H4 1.00 9.241961375 -18.522376330 0.000000000 27 H5 0.00 27.371406839 -20.823704586 0.000000000 28 H6 0.00 22.685869857 -20.845414700 0.000000000 29 H7 0.00 18.000831675 -20.864098471 0.000000000 30 H8 0.00 32.069936870 -20.803896140 0.000000000 31 H9 0.00 36.111308586 -18.405316806 0.000000000 32 H10 0.00 36.090278529 -13.652438568 0.000000000 33 H11 0.00 32.029230521 -11.289549632 0.000000000 34 H12 0.00 27.331371257 -11.310513613 0.000000000 35 H13 0.00 22.646251894 -11.329163566 0.000000000 36 H14 0.00 17.960638960 -11.350913319 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.711260816 1- 6 2.603873894 1-26 2.078424867 2- 3 2.603909621 2-25 2.078427178 ( 1.434737437) ( 1.377910725) ( 1.099855074) ( 1.377929631) ( 1.099856297) 3- 4 2.717074036 3-24 2.080276946 4- 5 2.763374969 4-21 2.645747884 5- 6 2.716975256 ( 1.437813660) ( 1.100835152) ( 1.462315059) ( 1.400069486) ( 1.437761388) 5-20 2.645713131 6-23 2.080335301 7- 8 2.665435496 7-22 2.665393314 7-35 2.081728067 ( 1.400051096) ( 1.100866033) ( 1.410487722) ( 1.410465400) ( 1.101603052) 8- 9 2.682932358 8-17 2.769452916 9-10 2.645748447 9-34 2.081944994 10-11 2.716978800 ( 1.419746662) ( 1.465531370) ( 1.400069784) ( 1.101717845) ( 1.437763263) 10-15 2.763356558 11-12 2.603909177 11-33 2.080336731 12-13 2.711221273 12-32 2.078422787 ( 1.462305316) ( 1.377929396) ( 1.100866789) ( 1.434716512) ( 1.099853973) 13-14 2.603926535 13-31 2.078426157 14-15 2.717026507 14-30 2.080279192 15-16 2.645743279 ( 1.377938581) ( 1.099855757) ( 1.437788509) ( 1.100836341) ( 1.400067049) 16-17 2.682951825 16-27 2.081916252 17-18 2.665391307 18-19 2.665400230 18-28 2.081727819 ( 1.419756964) ( 1.101702636) ( 1.410464338) ( 1.410469060) ( 1.101602921) 19-20 2.682928851 19-22 2.769449747 20-29 2.081943362 21-22 2.682991205 21-36 2.081919064 ( 1.419744806) ( 1.465529693) ( 1.101716982) ( 1.419777803) ( 1.101704124) Bond angles 1- 2- 3 120.49128038 1- 2-25 119.40028923 1- 6- 5 121.03576484 1- 6-23 120.39814225 2- 1- 6 120.49631985 2- 1-26 119.41647182 2- 3- 4 121.03311349 2- 3-24 120.42747097 3- 2-25 120.10843039 3- 4- 5 118.47436269 3- 4-21 122.27535776 4- 3-24 118.53941555 4- 5- 6 118.46915875 4- 5-20 119.26246613 4-21-22 122.00604881 4-21-36 119.23556446 5- 4-21 119.25027955 5- 6-23 118.56609291 5-20-19 122.00527783 5-20-29 119.20070414 6- 1-26 120.08720833 6- 5-20 122.26837511 7- 8- 9 122.27262223 7- 8-17 118.99303756 7-22-19 118.98179632 7-22-21 122.27666292 8- 7-22 122.02454962 8- 7-35 118.96628169 8- 9-10 122.00482335 8- 9-34 118.79426826 8-17-16 118.74208490 8-17-18 118.98211359 9- 8-17 118.73434020 9-10-11 122.26960204 9-10-15 119.26154562 10- 9-34 119.20090839 10-11-12 121.03734265 10-11-33 118.56615958 10-15-14 118.47313890 10-15-16 119.25144183 11-10-15 118.46885234 11-12-13 120.49408575 11-12-32 120.08625442 12-11-33 120.39649777 12-13-14 120.49121339 12-13-31 119.41485632 13-12-32 119.41965983 13-14-15 121.03536698 13-14-30 120.42483818 14-13-31 120.09393029 14-15-16 122.27541927 15-14-30 118.53979485 15-16-17 122.00576409 15-16-27 119.23511496 16-17-18 122.27580151 17-16-27 118.75912095 17-18-19 122.02467404 17-18-28 119.00873307 18-19-20 122.27178421 18-19-22 118.99382888 19-18-28 118.96659289 19-20-29 118.79401803 19-22-21 118.74154076 20-19-22 118.73438692 22- 7-35 119.00916869 22-21-36 118.75838673 NUCLEAR CHARGE: 40 NUMBER OF PRIMITIVE AOS: 692 NUMBER OF SYMMETRY AOS: 670 NUMBER OF CONTRACTIONS: 378 ( 378A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 28 ( 28A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 181.79514637 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 Eigenvalues of metric 1 0.883E-04 0.141E-03 0.238E-03 0.314E-03 0.335E-03 0.384E-03 0.441E-03 0.476E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 189404 points in CPU time 4.3 Computed new grid on record 1800.1 in CPU time 2.2 Created sensible starting orbitals ekern(old,new): -396.86209413854760 181.79514637279880 ekern(old,new): -396.86209413854760 181.79514637279880 Projector written to record 5000.2 for use in pertubation correction The truncated starting orbitals will be used These can be very accurate for closed shell system For open shell systems the priority is maintaining Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.75 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 8 12.12 700 1000 520 4100 5100 9000 9001 5000 GEOM BASIS MCVARS EMBED MO EMBED MO POTENTIA CHANGE-E PROJECT 3 3 10.08 1000 2103 2104 BASIS RKS RKS 4 2 1.15 8000 8001 PROGRAMS * TOTAL EMBED IBBA KS KS INT CPU TIMES * 1496.52 420.50 0.59 152.17 919.95 1.38 REAL TIME * 1505.13 SEC DISK USED * 56.21 MB SF USED * 1.72 MB GA USED * 6.06 MB (max) 6.06 MB (current) ********************************************************************************************************************************** Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C1 S cc-pVDZ selected for orbital group 1 Library entry C1 P cc-pVDZ selected for orbital group 1 Library entry C1 D cc-pVDZ selected for orbital group 1 Library entry H1 S cc-pVDZ selected for orbital group 23 Library entry H1 P cc-pVDZ selected for orbital group 23 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 C1 6.00 11.047851168 -17.493487617 0.000000000 2 C2 6.00 11.035763263 -14.782253747 0.000000000 3 C3 6.00 13.273655887 -13.451020515 0.000000000 4 C4 6.00 15.667770754 -14.735818288 0.000000000 5 C5 6.00 15.680031034 -17.499166059 0.000000000 6 C6 6.00 13.297378862 -18.804893125 0.000000000 7 C7 0.00 22.654415975 -13.410875623 0.000000000 8 C8 0.00 24.991462978 -14.692576715 0.000000000 9 C9 0.00 27.338330826 -13.392446974 0.000000000 10 C10 0.00 29.652144569 -14.675510030 0.000000000 11 C11 0.00 32.034853278 -13.369878764 0.000000000 12 C12 0.00 34.284393903 -14.681332148 0.000000000 13 C13 0.00 34.296339630 -17.392527105 0.000000000 14 C14 0.00 32.058361192 -18.723649154 0.000000000 15 C15 0.00 29.664306466 -17.438839825 0.000000000 16 C16 0.00 27.361650799 -18.741811192 0.000000000 17 C17 0.00 25.003617428 -17.462002960 0.000000000 18 C18 0.00 22.677700822 -18.763702910 0.000000000 19 C19 0.00 20.340688651 -17.482011645 0.000000000 20 C20 0.00 17.993838920 -18.782166852 0.000000000 21 C21 0.00 17.970410508 -13.432809451 0.000000000 22 C22 0.00 20.328504416 -14.712588701 0.000000000 23 H1 1.00 13.303089166 -20.885220589 0.000000000 24 H2 1.00 13.262064423 -11.370775863 0.000000000 25 H3 1.00 9.220482960 -13.770020101 0.000000000 26 H4 1.00 9.241961375 -18.522376330 0.000000000 27 H5 0.00 27.371406839 -20.823704586 0.000000000 28 H6 0.00 22.685869857 -20.845414700 0.000000000 29 H7 0.00 18.000831675 -20.864098471 0.000000000 30 H8 0.00 32.069936870 -20.803896140 0.000000000 31 H9 0.00 36.111308586 -18.405316806 0.000000000 32 H10 0.00 36.090278529 -13.652438568 0.000000000 33 H11 0.00 32.029230521 -11.289549632 0.000000000 34 H12 0.00 27.331371257 -11.310513613 0.000000000 35 H13 0.00 22.646251894 -11.329163566 0.000000000 36 H14 0.00 17.960638960 -11.350913319 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.711260816 1- 6 2.603873894 1-26 2.078424867 2- 3 2.603909621 2-25 2.078427178 ( 1.434737437) ( 1.377910725) ( 1.099855074) ( 1.377929631) ( 1.099856297) 3- 4 2.717074036 3-24 2.080276946 4- 5 2.763374969 4-21 2.645747884 5- 6 2.716975256 ( 1.437813660) ( 1.100835152) ( 1.462315059) ( 1.400069486) ( 1.437761388) 5-20 2.645713131 6-23 2.080335301 7- 8 2.665435496 7-22 2.665393314 7-35 2.081728067 ( 1.400051096) ( 1.100866033) ( 1.410487722) ( 1.410465400) ( 1.101603052) 8- 9 2.682932358 8-17 2.769452916 9-10 2.645748447 9-34 2.081944994 10-11 2.716978800 ( 1.419746662) ( 1.465531370) ( 1.400069784) ( 1.101717845) ( 1.437763263) 10-15 2.763356558 11-12 2.603909177 11-33 2.080336731 12-13 2.711221273 12-32 2.078422787 ( 1.462305316) ( 1.377929396) ( 1.100866789) ( 1.434716512) ( 1.099853973) 13-14 2.603926535 13-31 2.078426157 14-15 2.717026507 14-30 2.080279192 15-16 2.645743279 ( 1.377938581) ( 1.099855757) ( 1.437788509) ( 1.100836341) ( 1.400067049) 16-17 2.682951825 16-27 2.081916252 17-18 2.665391307 18-19 2.665400230 18-28 2.081727819 ( 1.419756964) ( 1.101702636) ( 1.410464338) ( 1.410469060) ( 1.101602921) 19-20 2.682928851 19-22 2.769449747 20-29 2.081943362 21-22 2.682991205 21-36 2.081919064 ( 1.419744806) ( 1.465529693) ( 1.101716982) ( 1.419777803) ( 1.101704124) Bond angles 1- 2- 3 120.49128038 1- 2-25 119.40028923 1- 6- 5 121.03576484 1- 6-23 120.39814225 2- 1- 6 120.49631985 2- 1-26 119.41647182 2- 3- 4 121.03311349 2- 3-24 120.42747097 3- 2-25 120.10843039 3- 4- 5 118.47436269 3- 4-21 122.27535776 4- 3-24 118.53941555 4- 5- 6 118.46915875 4- 5-20 119.26246613 4-21-22 122.00604881 4-21-36 119.23556446 5- 4-21 119.25027955 5- 6-23 118.56609291 5-20-19 122.00527783 5-20-29 119.20070414 6- 1-26 120.08720833 6- 5-20 122.26837511 7- 8- 9 122.27262223 7- 8-17 118.99303756 7-22-19 118.98179632 7-22-21 122.27666292 8- 7-22 122.02454962 8- 7-35 118.96628169 8- 9-10 122.00482335 8- 9-34 118.79426826 8-17-16 118.74208490 8-17-18 118.98211359 9- 8-17 118.73434020 9-10-11 122.26960204 9-10-15 119.26154562 10- 9-34 119.20090839 10-11-12 121.03734265 10-11-33 118.56615958 10-15-14 118.47313890 10-15-16 119.25144183 11-10-15 118.46885234 11-12-13 120.49408575 11-12-32 120.08625442 12-11-33 120.39649777 12-13-14 120.49121339 12-13-31 119.41485632 13-12-32 119.41965983 13-14-15 121.03536698 13-14-30 120.42483818 14-13-31 120.09393029 14-15-16 122.27541927 15-14-30 118.53979485 15-16-17 122.00576409 15-16-27 119.23511496 16-17-18 122.27580151 17-16-27 118.75912095 17-18-19 122.02467404 17-18-28 119.00873307 18-19-20 122.27178421 18-19-22 118.99382888 19-18-28 118.96659289 19-20-29 118.79401803 19-22-21 118.74154076 20-19-22 118.73438692 22- 7-35 119.00916869 22-21-36 118.75838673 NUCLEAR CHARGE: 40 NUMBER OF PRIMITIVE AOS: 692 NUMBER OF SYMMETRY AOS: 670 NUMBER OF CONTRACTIONS: 378 ( 378A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 28 ( 28A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 181.79514637 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 Eigenvalues of metric 1 0.883E-04 0.141E-03 0.238E-03 0.314E-03 0.335E-03 0.384E-03 0.441E-03 0.476E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 12.75 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 T V H0 H01 AOSYM SMH MOLCAS OPER 2 8 12.12 700 1000 520 4100 5100 9000 9001 5000 GEOM BASIS MCVARS EMBED MO EMBED MO POTENTIA CHANGE-E PROJECT 3 3 10.08 1000 2103 2104 BASIS RKS RKS PROGRAMS * TOTAL INT EMBED IBBA KS KS INT CPU TIMES * 1498.06 1.53 420.50 0.59 152.17 919.95 1.38 REAL TIME * 1506.74 SEC DISK USED * 69.89 MB SF USED * 1.72 MB GA USED * 6.06 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group PBE=PBEX+PBEC Functional: PBEX(Automatically generated (new) PBEX) Gradient terms: 1 Functional: PBEC(Automatically generated (new) PBEC) Gradient terms: 1 Use grid at 1800.2 Functional: PBEX Factor: 1.0000 Functional: PBEC Factor: 1.0000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 189404 points in CPU time 4.2 Computed new grid on record 1800.1 in CPU time 6.5 307476 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) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) MAX. NUMBER OF ITERATIONS: 200 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 2102.2 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -845.78122916 651.369730 -73.07614 63.21118 -0.00000 0 84.6 84.8 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 189404 points in CPU time 4.3 Computed new grid on record 1800.1 in CPU time 2.2 2 0.000D+00 0.120D-05 -845.78122913 651.370628 -73.07372 63.21123 -0.00000 0 57.5 142.3 orth Final occupancy: 22 !RKS STATE 1.1 Energy -845.781229131465 Nuclear energy -396.86209414 One-electron energy -739.53329338 Two-electron energy 325.68531422 Projector correction 0.8828E-06 Density functional -35.07115671 PBEX=-33.63928777 PBEC= -1.43186894 Virial quotient -3.61877479 !RKS STATE 1.1 Dipole moment -73.07371534 63.21122851 -0.00000000 Dipole moment /Debye -185.72269344 160.65639416 -0.00000001 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -9.914105 -9.914074 -9.906345 -9.906220 -9.905920 -9.905860 -0.783678 -0.704197 -0.689816 -0.597973 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.560340 -0.497795 -0.459030 -0.402027 -0.395349 -0.380567 -0.342168 -0.324085 -0.304280 -0.268803 21.1 22.1 23.1 24.1 -0.251921 -0.193517 -0.116799 -0.070478 HOMO 22.1 -0.193517 = -5.2659eV LUMO 23.1 -0.116799 = -3.1783eV LUMO-HOMO 0.076718 = 2.0876eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 12.75 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 10 15.12 700 1000 520 4100 5100 9000 9001 5000 1800 2102 GEOM BASIS MCVARS EMBED MO EMBED MO POTENTIA CHANGE-E PROJECT GRID RKS 3 3 10.08 1000 2103 2104 BASIS RKS RKS PROGRAMS * TOTAL KS INT EMBED IBBA KS KS INT CPU TIMES * 1647.15 149.09 1.53 420.50 0.59 152.17 919.95 1.38 REAL TIME * 1656.42 SEC DISK USED * 69.89 MB SF USED * 1.72 MB GA USED * 6.06 MB (max) 6.06 MB (current) ********************************************************************************************************************************** SETTING EMBED(1) = -845.78122913 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 17 12.83 500 610 900 970 1000 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1800 700 H0 H01 SMH MOLCAS OPER GRID GEOM 2 6 12.22 1000 520 4100 9001 1800 700 BASIS MCVARS EMBED MO CHANGE-E GRID GEOM 3 2 10.08 2103 2104 RKS RKS PROGRAMS * TOTAL EMBED KS INT EMBED IBBA KS KS INT CPU TIMES * 1647.21 0.05 149.09 1.53 420.50 0.59 152.17 919.95 1.38 REAL TIME * 1656.48 SEC DISK USED * 75.89 MB SF USED * 1.72 MB GA USED * 6.06 MB (max) 6.06 MB (current) ********************************************************************************************************************************** SETTING DELTA(1) = 1.53638666D-08 AU DO I = 2.00000000 ZSYMEL=NOSYM ZUNIT=ANG Geometry recognized as XYZ SETTING BASIS = VDZ,C1=VDZ,C2=VDZ,C3=VDZ,C4=VDZ,C5=VDZ,C6=VDZ,H1=VDZ,H2=VDZ,H3=VDZ,H4=VDZ Using spherical harmonics Library entry C1 S cc-pVDZ selected for orbital group 1 Library entry C1 P cc-pVDZ selected for orbital group 1 Library entry C1 D cc-pVDZ selected for orbital group 1 Library entry H1 S cc-pVDZ selected for orbital group 8 Library entry H1 P cc-pVDZ selected for orbital group 8 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 C1 6.00 11.047851168 -17.493487617 0.000000000 2 C2 6.00 11.035763263 -14.782253747 0.000000000 3 C3 6.00 13.273655887 -13.451020515 0.000000000 4 C4 6.00 15.667770754 -14.735818288 0.000000000 5 C5 6.00 15.680031034 -17.499166059 0.000000000 6 C6 6.00 13.297378862 -18.804893125 0.000000000 7 C7 6.00 22.654415975 -13.410875623 0.000000000 8 C8 6.00 24.991462978 -14.692576715 0.000000000 9 C9 6.00 27.338330826 -13.392446974 0.000000000 10 C10 6.00 29.652144569 -14.675510030 0.000000000 11 C11 6.00 32.034853278 -13.369878764 0.000000000 12 C12 6.00 34.284393903 -14.681332148 0.000000000 13 C13 6.00 34.296339630 -17.392527105 0.000000000 14 C14 6.00 32.058361192 -18.723649154 0.000000000 15 C15 6.00 29.664306466 -17.438839825 0.000000000 16 C16 6.00 27.361650799 -18.741811192 0.000000000 17 C17 6.00 25.003617428 -17.462002960 0.000000000 18 C18 6.00 22.677700822 -18.763702910 0.000000000 19 C19 6.00 20.340688651 -17.482011645 0.000000000 20 C20 6.00 17.993838920 -18.782166852 0.000000000 21 C21 6.00 17.970410508 -13.432809451 0.000000000 22 C22 6.00 20.328504416 -14.712588701 0.000000000 23 H1 1.00 13.303089166 -20.885220589 0.000000000 24 H2 1.00 13.262064423 -11.370775863 0.000000000 25 H3 1.00 9.220482960 -13.770020101 0.000000000 26 H4 1.00 9.241961375 -18.522376330 0.000000000 27 H5 1.00 27.371406839 -20.823704586 0.000000000 28 H6 1.00 22.685869857 -20.845414700 0.000000000 29 H7 1.00 18.000831675 -20.864098471 0.000000000 30 H8 1.00 32.069936870 -20.803896140 0.000000000 31 H9 1.00 36.111308586 -18.405316806 0.000000000 32 H10 1.00 36.090278529 -13.652438568 0.000000000 33 H11 1.00 32.029230521 -11.289549632 0.000000000 34 H12 1.00 27.331371257 -11.310513613 0.000000000 35 H13 1.00 22.646251894 -11.329163566 0.000000000 36 H14 1.00 17.960638960 -11.350913319 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.711260816 1- 6 2.603873894 1-26 2.078424867 2- 3 2.603909621 2-25 2.078427178 ( 1.434737437) ( 1.377910725) ( 1.099855074) ( 1.377929631) ( 1.099856297) 3- 4 2.717074036 3-24 2.080276946 4- 5 2.763374969 4-21 2.645747884 5- 6 2.716975256 ( 1.437813660) ( 1.100835152) ( 1.462315059) ( 1.400069486) ( 1.437761388) 5-20 2.645713131 6-23 2.080335301 7- 8 2.665435496 7-22 2.665393314 7-35 2.081728067 ( 1.400051096) ( 1.100866033) ( 1.410487722) ( 1.410465400) ( 1.101603052) 8- 9 2.682932358 8-17 2.769452916 9-10 2.645748447 9-34 2.081944994 10-11 2.716978800 ( 1.419746662) ( 1.465531370) ( 1.400069784) ( 1.101717845) ( 1.437763263) 10-15 2.763356558 11-12 2.603909177 11-33 2.080336731 12-13 2.711221273 12-32 2.078422787 ( 1.462305316) ( 1.377929396) ( 1.100866789) ( 1.434716512) ( 1.099853973) 13-14 2.603926535 13-31 2.078426157 14-15 2.717026507 14-30 2.080279192 15-16 2.645743279 ( 1.377938581) ( 1.099855757) ( 1.437788509) ( 1.100836341) ( 1.400067049) 16-17 2.682951825 16-27 2.081916252 17-18 2.665391307 18-19 2.665400230 18-28 2.081727819 ( 1.419756964) ( 1.101702636) ( 1.410464338) ( 1.410469060) ( 1.101602921) 19-20 2.682928851 19-22 2.769449747 20-29 2.081943362 21-22 2.682991205 21-36 2.081919064 ( 1.419744806) ( 1.465529693) ( 1.101716982) ( 1.419777803) ( 1.101704124) Bond angles 1- 2- 3 120.49128038 1- 2-25 119.40028923 1- 6- 5 121.03576484 1- 6-23 120.39814225 2- 1- 6 120.49631985 2- 1-26 119.41647182 2- 3- 4 121.03311349 2- 3-24 120.42747097 3- 2-25 120.10843039 3- 4- 5 118.47436269 3- 4-21 122.27535776 4- 3-24 118.53941555 4- 5- 6 118.46915875 4- 5-20 119.26246613 4-21-22 122.00604881 4-21-36 119.23556446 5- 4-21 119.25027955 5- 6-23 118.56609291 5-20-19 122.00527783 5-20-29 119.20070414 6- 1-26 120.08720833 6- 5-20 122.26837511 7- 8- 9 122.27262223 7- 8-17 118.99303756 7-22-19 118.98179632 7-22-21 122.27666292 8- 7-22 122.02454962 8- 7-35 118.96628169 8- 9-10 122.00482335 8- 9-34 118.79426826 8-17-16 118.74208490 8-17-18 118.98211359 9- 8-17 118.73434020 9-10-11 122.26960204 9-10-15 119.26154562 10- 9-34 119.20090839 10-11-12 121.03734265 10-11-33 118.56615958 10-15-14 118.47313890 10-15-16 119.25144183 11-10-15 118.46885234 11-12-13 120.49408575 11-12-32 120.08625442 12-11-33 120.39649777 12-13-14 120.49121339 12-13-31 119.41485632 13-12-32 119.41965983 13-14-15 121.03536698 13-14-30 120.42483818 14-13-31 120.09393029 14-15-16 122.27541927 15-14-30 118.53979485 15-16-17 122.00576409 15-16-27 119.23511496 16-17-18 122.27580151 17-16-27 118.75912095 17-18-19 122.02467404 17-18-28 119.00873307 18-19-20 122.27178421 18-19-22 118.99382888 19-18-28 118.96659289 19-20-29 118.79401803 19-22-21 118.74154076 20-19-22 118.73438692 22- 7-35 119.00916869 22-21-36 118.75838673 NUCLEAR CHARGE: 146 NUMBER OF PRIMITIVE AOS: 692 NUMBER OF SYMMETRY AOS: 670 NUMBER OF CONTRACTIONS: 378 ( 378A ) NUMBER OF CORE ORBITALS: 22 ( 22A ) NUMBER OF VALENCE ORBITALS: 102 ( 102A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 1483.67480555 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 Eigenvalues of metric 1 0.883E-04 0.141E-03 0.238E-03 0.314E-03 0.335E-03 0.384E-03 0.441E-03 0.476E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 13.44 500 610 700 900 950 970 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 2 6 12.22 1000 520 4100 9001 1800 700 BASIS MCVARS EMBED MO CHANGE-E GRID GEOM 3 3 11.87 2103 2104 1000 RKS RKS BASIS PROGRAMS * TOTAL INT EMBED KS INT EMBED IBBA KS KS INT CPU TIMES * 1648.40 1.15 0.05 149.09 1.53 420.50 0.59 152.17 919.95 1.38 REAL TIME * 1657.73 SEC DISK USED * 75.89 MB SF USED * 1.72 MB GA USED * 6.06 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group PBE=PBEX+PBEC Functional: PBEX(Automatically generated (new) PBEX) Gradient terms: 1 Functional: PBEC(Automatically generated (new) PBEC) Gradient terms: 1 Use grid at 1800.2 Functional: PBEX Factor: 1.0000 Functional: PBEC Factor: 1.0000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 189404 points in CPU time 4.2 Computed new grid on record 1800.1 in CPU time 6.5 307476 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: 73+ 73- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 2.92E-06 (Energy) INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final) 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 2103.3 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2104.3 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.1D-10 Threshold for writing integrals: 0.1D-06 Prescreening on density matrix: ON Calculation will be performed fully direct ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT) 1 0.000D+00 0.000D+00 -845.78122917 3765.552111 -0.00004 -0.00020 0.00000 0 95.3 95.4 start 2 0.000D+00 0.623D-06 -845.78122912 3765.556454 -0.00005 0.00083 0.00000 0 56.5 152.0 orth Final occupancy: 73 !RKS STATE 1.1 Energy -845.781229116143 Nuclear energy 1483.67480555 One-electron energy -4088.78821042 Two-electron energy 1882.77822724 Density functional -123.44605149 PBEX=-118.55107193 PBEC= -4.89497956 Virial quotient -1.00673889 !RKS STATE 1.1 Dipole moment -0.00004561 0.00082966 0.00000008 Dipole moment /Debye -0.00011591 0.00210865 0.00000021 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -9.914929 -9.914915 -9.914802 -9.914781 -9.914196 -9.914194 -9.914065 -9.914061 -9.906634 -9.906633 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -9.906461 -9.906460 -9.906148 -9.906049 -9.906044 -9.905982 -9.905962 -9.905899 -9.905844 -9.905820 21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1 -9.905817 -9.905789 -0.808066 -0.794532 -0.772955 -0.743633 -0.718766 -0.706945 -0.704742 -0.683010 31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1 -0.668466 -0.654006 -0.618776 -0.604865 -0.560081 -0.557703 -0.544728 -0.534209 -0.528396 -0.513856 41.1 42.1 43.1 44.1 45.1 46.1 47.1 48.1 49.1 50.1 -0.466388 -0.465157 -0.462714 -0.437624 -0.427049 -0.414043 -0.403835 -0.399826 -0.398900 -0.383790 51.1 52.1 53.1 54.1 55.1 56.1 57.1 58.1 59.1 60.1 -0.376110 -0.370178 -0.366363 -0.362875 -0.362558 -0.353425 -0.350393 -0.350308 -0.330662 -0.324980 61.1 62.1 63.1 64.1 65.1 66.1 67.1 68.1 69.1 70.1 -0.312042 -0.305960 -0.291404 -0.290984 -0.290032 -0.283126 -0.278193 -0.260980 -0.252004 -0.234253 71.1 72.1 73.1 74.1 75.1 -0.220322 -0.199096 -0.158389 -0.116767 -0.070467 HOMO 73.1 -0.158389 = -4.3100eV LUMO 74.1 -0.116767 = -3.1774eV LUMO-HOMO 0.041622 = 1.1326eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 13.44 500 610 700 900 950 970 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 6 12.22 1000 520 4100 9001 1800 700 BASIS MCVARS EMBED MO CHANGE-E GRID GEOM 3 3 11.87 2103 2104 1000 RKS RKS BASIS PROGRAMS * TOTAL KS INT EMBED KS INT EMBED IBBA KS KS INT CPU TIMES * 1807.19 158.79 1.15 0.05 149.09 1.53 420.50 0.59 152.17 919.95 1.38 REAL TIME * 1816.67 SEC DISK USED * 75.89 MB SF USED * 1.72 MB GA USED * 6.06 MB (max) 6.06 MB (current) ********************************************************************************************************************************** SETTING OLD(2) = -845.78122912 AU PROGRAM * Intrinsic Basis Bonding Analysis (IBBA) Author: G. Knizia Molecular orbitals read from record 2103.3 Type=RKS/CANONICAL (state 1.1) Fock matrix read from record 2104.3 Type=RKS/TOTAL (state 1.1) Density matrix read from record 2104.3 Type=RKS/CHARGE (state 1.1) Orbital energies read from record 2104.3 Type=RKS/CANONICAL (state 1.1) Number of core orbitals: 22 ( 22 ) Number of closed-shell orbitals: 51 ( 51 ) Basis set MINAO-AUTO-PP generated. Number of basis functions: 124 Polarized AO type: A = (O Ot + (1-O)(1-Ot)) P12 Orthogonalization method: Symmetric (Loewdin) Localization functional: L = sum[A,i] ^4 -> max Localization group 1: 73 orbitals, occupancy 2.000 Iterative localization: IB/PM, 14 iter; Final gradient 0.46E-08 Bond order analysis: [THRPRINT= 0.020] CEN ATOM CEN ATOM WIBERG.BO RENORM.BO 1 C1 - 6 C6 1.608944 1.607795 1 C1 - 2 C2 1.253174 1.252680 1 C1 - 26 H4 0.943076 0.966470 1 C1 - 20 C20 0.065829 0.065239 1 C1 - 4 C4 0.034746 0.035027 2 C2 - 3 C3 1.608958 1.607809 2 C2 - 1 C1 1.253174 1.252680 2 C2 - 25 H3 0.943070 0.966464 2 C2 - 21 C21 0.065822 0.065233 2 C2 - 5 C5 0.034746 0.035027 3 C3 - 2 C2 1.608958 1.607809 3 C3 - 4 C4 1.231494 1.235208 3 C3 - 24 H2 0.941118 0.961915 3 C3 - 6 C6 0.117825 0.117562 3 C3 - 22 C22 0.026012 0.026153 4 C4 - 21 C21 1.426604 1.429262 4 C4 - 3 C3 1.231494 1.235208 4 C4 - 5 C5 1.146338 1.156268 4 C4 - 7 C7 0.045276 0.045345 4 C4 - 1 C1 0.034746 0.035027 4 C4 - 19 C19 0.025671 0.026122 5 C5 - 20 C20 1.426583 1.429246 5 C5 - 6 C6 1.231515 1.235231 5 C5 - 4 C4 1.146338 1.156268 5 C5 - 18 C18 0.045278 0.045348 5 C5 - 2 C2 0.034746 0.035027 5 C5 - 22 C22 0.025668 0.026120 6 C6 - 1 C1 1.608944 1.607795 6 C6 - 5 C5 1.231515 1.235231 6 C6 - 23 H1 0.941117 0.961909 6 C6 - 3 C3 0.117825 0.117562 6 C6 - 19 C19 0.026012 0.026152 7 C7 - 22 C22 1.363019 1.364953 7 C7 - 8 C8 1.362970 1.364907 7 C7 - 35 H13 0.939840 0.958399 7 C7 - 18 C18 0.136050 0.133758 7 C7 - 4 C4 0.045276 0.045345 7 C7 - 10 C10 0.045275 0.045345 8 C8 - 7 C7 1.362970 1.364907 8 C8 - 9 C9 1.312070 1.313983 8 C8 - 17 C17 1.130710 1.139891 8 C8 - 21 C21 0.035628 0.035631 8 C8 - 11 C11 0.026013 0.026154 8 C8 - 15 C15 0.025671 0.026123 8 C8 - 19 C19 0.023804 0.024177 9 C9 - 10 C10 1.426554 1.429209 9 C9 - 8 C8 1.312070 1.313983 9 C9 - 34 H12 0.939740 0.958175 9 C9 - 16 C16 0.131482 0.129295 9 C9 - 12 C12 0.065825 0.065235 9 C9 - 22 C22 0.035629 0.035631 10 C10 - 9 C9 1.426554 1.429209 10 C10 - 11 C11 1.231536 1.235248 10 C10 - 15 C15 1.146347 1.156278 10 C10 - 7 C7 0.045275 0.045345 10 C10 - 13 C13 0.034750 0.035031 10 C10 - 17 C17 0.025669 0.026121 11 C11 - 12 C12 1.608913 1.607764 11 C11 - 10 C10 1.231536 1.235248 11 C11 - 33 H11 0.941119 0.961912 11 C11 - 14 C14 0.117829 0.117566 11 C11 - 8 C8 0.026013 0.026154 12 C12 - 11 C11 1.608913 1.607764 12 C12 - 13 C13 1.253208 1.252710 12 C12 - 32 H10 0.943074 0.966469 12 C12 - 9 C9 0.065825 0.065235 12 C12 - 15 C15 0.034750 0.035030 13 C13 - 14 C14 1.608922 1.607777 13 C13 - 12 C12 1.253208 1.252710 13 C13 - 31 H9 0.943069 0.966464 13 C13 - 16 C16 0.065820 0.065232 13 C13 - 10 C10 0.034750 0.035031 14 C14 - 13 C13 1.608922 1.607777 14 C14 - 15 C15 1.231520 1.235233 14 C14 - 30 H8 0.941120 0.961916 14 C14 - 11 C11 0.117829 0.117566 14 C14 - 17 C17 0.026014 0.026154 15 C15 - 16 C16 1.426570 1.429235 15 C15 - 14 C14 1.231520 1.235233 15 C15 - 10 C10 1.146347 1.156278 15 C15 - 18 C18 0.045273 0.045343 15 C15 - 12 C12 0.034750 0.035030 15 C15 - 8 C8 0.025671 0.026123 16 C16 - 15 C15 1.426570 1.429235 16 C16 - 17 C17 1.312051 1.313973 16 C16 - 27 H5 0.939741 0.958180 16 C16 - 9 C9 0.131482 0.129295 16 C16 - 13 C13 0.065820 0.065232 16 C16 - 19 C19 0.035631 0.035634 17 C17 - 18 C18 1.362991 1.364935 17 C17 - 16 C16 1.312051 1.313973 17 C17 - 8 C8 1.130710 1.139891 17 C17 - 20 C20 0.035626 0.035629 17 C17 - 14 C14 0.026014 0.026154 17 C17 - 10 C10 0.025669 0.026121 17 C17 - 22 C22 0.023805 0.024178 18 C18 - 19 C19 1.362996 1.364942 18 C18 - 17 C17 1.362991 1.364935 18 C18 - 28 H6 0.939839 0.958398 18 C18 - 7 C7 0.136050 0.133758 18 C18 - 5 C5 0.045278 0.045348 18 C18 - 15 C15 0.045273 0.045343 19 C19 - 18 C18 1.362996 1.364942 19 C19 - 20 C20 1.312043 1.313962 19 C19 - 22 C22 1.130710 1.139891 19 C19 - 16 C16 0.035631 0.035634 19 C19 - 6 C6 0.026012 0.026152 19 C19 - 4 C4 0.025671 0.026122 19 C19 - 8 C8 0.023804 0.024177 20 C20 - 5 C5 1.426583 1.429246 20 C20 - 19 C19 1.312043 1.313962 20 C20 - 29 H7 0.939739 0.958174 20 C20 - 21 C21 0.131479 0.129292 20 C20 - 1 C1 0.065829 0.065239 20 C20 - 17 C17 0.035626 0.035629 21 C21 - 4 C4 1.426604 1.429262 21 C21 - 22 C22 1.312024 1.313938 21 C21 - 36 H14 0.939742 0.958181 21 C21 - 20 C20 0.131479 0.129292 21 C21 - 2 C2 0.065822 0.065233 21 C21 - 8 C8 0.035628 0.035631 22 C22 - 7 C7 1.363019 1.364953 22 C22 - 21 C21 1.312024 1.313938 22 C22 - 19 C19 1.130710 1.139891 22 C22 - 9 C9 0.035629 0.035631 22 C22 - 3 C3 0.026012 0.026153 22 C22 - 5 C5 0.025668 0.026120 22 C22 - 17 C17 0.023805 0.024178 23 H1 - 6 C6 0.941117 0.961909 24 H2 - 3 C3 0.941118 0.961915 25 H3 - 2 C2 0.943070 0.966464 26 H4 - 1 C1 0.943076 0.966470 27 H5 - 16 C16 0.939741 0.958180 28 H6 - 18 C18 0.939839 0.958398 29 H7 - 20 C20 0.939739 0.958174 30 H8 - 14 C14 0.941120 0.961916 31 H9 - 13 C13 0.943069 0.966464 32 H10 - 12 C12 0.943074 0.966469 33 H11 - 11 C11 0.941119 0.961912 34 H12 - 9 C9 0.939740 0.958175 35 H13 - 7 C7 0.939840 0.958399 36 H14 - 21 C21 0.939742 0.958181 Valency analysis: CEN ATOM TOT.VALENCE 1 C1 3.972152 2 C2 3.972147 3 C3 3.973305 4 C4 3.992773 5 C5 3.992769 6 C6 3.973308 7 C7 3.974802 8 C8 3.992488 9 C9 3.974752 10 C10 3.992769 11 C11 3.973310 12 C12 3.972150 13 C13 3.972146 14 C14 3.973307 15 C15 3.992770 16 C16 3.974751 17 C17 3.992487 18 C18 3.974802 19 C19 3.992486 20 C20 3.974752 21 C21 3.974751 22 C22 3.992488 23 H1 0.979346 24 H2 0.979342 25 H3 0.978133 26 H4 0.978137 27 H5 0.980456 28 H6 0.980396 29 H7 0.980459 30 H8 0.979343 31 H9 0.978133 32 H10 0.978135 33 H11 0.979346 34 H12 0.980458 35 H13 0.980396 36 H14 0.980456 Total charge composition: CEN ATOM s p ELECTRONS ->P.CHARGE 1 C1 2.98015 3.16743 6.14759 -0.14759 2 C2 2.98016 3.16744 6.14759 -0.14759 3 C3 2.98100 3.16036 6.14136 -0.14136 4 C4 2.93202 3.06677 5.99879 0.00121 5 C5 2.93200 3.06679 5.99879 0.00121 6 C6 2.98099 3.16036 6.14135 -0.14135 7 C7 2.98142 3.16119 6.14261 -0.14261 8 C8 2.92994 3.06937 5.99932 0.00068 9 C9 2.98122 3.16184 6.14306 -0.14306 10 C10 2.93200 3.06679 5.99879 0.00121 11 C11 2.98100 3.16037 6.14136 -0.14136 12 C12 2.98015 3.16743 6.14758 -0.14758 13 C13 2.98015 3.16745 6.14760 -0.14760 14 C14 2.98099 3.16035 6.14135 -0.14135 15 C15 2.93201 3.06678 5.99879 0.00121 16 C16 2.98121 3.16182 6.14303 -0.14303 17 C17 2.92994 3.06938 5.99932 0.00068 18 C18 2.98141 3.16117 6.14258 -0.14258 19 C19 2.92994 3.06938 5.99932 0.00068 20 C20 2.98121 3.16183 6.14304 -0.14304 21 C21 2.98122 3.16183 6.14305 -0.14305 22 C22 2.92994 3.06937 5.99932 0.00068 23 H1 0.85628 0.85628 0.14372 24 H2 0.85627 0.85627 0.14373 25 H3 0.85212 0.85212 0.14788 26 H4 0.85214 0.85214 0.14786 27 H5 0.86020 0.86020 0.13980 28 H6 0.85999 0.85999 0.14001 29 H7 0.86021 0.86021 0.13979 30 H8 0.85628 0.85628 0.14372 31 H9 0.85212 0.85212 0.14788 32 H10 0.85213 0.85213 0.14787 33 H11 0.85628 0.85628 0.14372 34 H12 0.86021 0.86021 0.13979 35 H13 0.85998 0.85998 0.14002 36 H14 0.86020 0.86020 0.13980 Total charge composition, AO contributions: CEN ATOM SHL SPHERICAL COMPONENTS 1 C1 1s 1.99077 1 C1 2s 0.98938 1 C1 2p 1.11136 1.05368 1.00239 2 C2 1s 1.99077 2 C2 2s 0.98939 2 C2 2p 1.11193 1.05313 1.00238 3 C3 1s 1.99080 3 C3 2s 0.99020 3 C3 2p 1.03800 1.12104 1.00133 4 C4 1s 1.99072 4 C4 2s 0.94129 4 C4 2p 1.04641 1.02980 0.99056 5 C5 1s 1.99072 5 C5 2s 0.94128 5 C5 2p 1.04649 1.02974 0.99056 6 C6 1s 1.99080 6 C6 2s 0.99019 6 C6 2p 1.03824 1.12081 1.00131 7 C7 1s 1.99092 7 C7 2s 0.99050 7 C7 2p 1.03480 1.11760 1.00879 8 C8 1s 1.99068 8 C8 2s 0.93927 8 C8 2p 1.04793 1.02878 0.99266 9 C9 1s 1.99090 9 C9 2s 0.99032 9 C9 2p 1.03556 1.11759 1.00869 10 C10 1s 1.99072 10 C10 2s 0.94128 10 C10 2p 1.04649 1.02974 0.99056 11 C11 1s 1.99080 11 C11 2s 0.99020 11 C11 2p 1.03823 1.12081 1.00133 12 C12 1s 1.99077 12 C12 2s 0.98938 12 C12 2p 1.11136 1.05369 1.00239 13 C13 1s 1.99077 13 C13 2s 0.98939 13 C13 2p 1.11191 1.05315 1.00239 14 C14 1s 1.99080 14 C14 2s 0.99019 14 C14 2p 1.03800 1.12104 1.00132 15 C15 1s 1.99072 15 C15 2s 0.94129 15 C15 2p 1.04642 1.02980 0.99056 16 C16 1s 1.99090 16 C16 2s 0.99031 16 C16 2p 1.03549 1.11766 1.00867 17 C17 1s 1.99068 17 C17 2s 0.93926 17 C17 2p 1.04791 1.02880 0.99266 18 C18 1s 1.99092 18 C18 2s 0.99049 18 C18 2p 1.03480 1.11760 1.00877 19 C19 1s 1.99068 19 C19 2s 0.93926 19 C19 2p 1.04793 1.02879 0.99266 20 C20 1s 1.99090 20 C20 2s 0.99031 20 C20 2p 1.03556 1.11759 1.00868 21 C21 1s 1.99090 21 C21 2s 0.99032 21 C21 2p 1.03549 1.11765 1.00868 22 C22 1s 1.99068 22 C22 2s 0.93927 22 C22 2p 1.04791 1.02880 0.99267 23 H1 1s 0.85628 24 H2 1s 0.85627 25 H3 1s 0.85212 26 H4 1s 0.85214 27 H5 1s 0.86020 28 H6 1s 0.85999 29 H7 1s 0.86021 30 H8 1s 0.85628 31 H9 1s 0.85212 32 H10 1s 0.85213 33 H11 1s 0.85628 34 H12 1s 0.86021 35 H13 1s 0.85998 36 H14 1s 0.86020 Summary of localized orbital composition: [THRPRINT= 0.020] ORB GRP ORB.ENERGY CENTERS/CHARGES 1 1 -9.800363 C8 8 2.000 2 1 -9.800347 C22 22 2.000 3 1 -9.800326 C19 19 2.000 4 1 -9.800310 C17 17 2.000 5 1 -9.799998 C10 10 2.000 6 1 -9.799991 C4 4 2.000 7 1 -9.799983 C5 5 2.000 8 1 -9.799970 C15 15 2.000 9 1 -9.790932 C7 7 2.000 10 1 -9.790833 C18 18 2.000 11 1 -9.790616 C9 9 2.000 12 1 -9.790549 C21 21 2.000 13 1 -9.790540 C20 20 2.000 14 1 -9.790473 C16 16 2.000 15 1 -9.789810 C13 13 2.000 16 1 -9.789806 C2 2 2.000 17 1 -9.789786 C1 1 2.000 18 1 -9.789784 C12 12 2.000 19 1 -9.789452 C11 11 2.000 20 1 -9.789426 C3 3 2.000 21 1 -9.789421 C6 6 2.000 22 1 -9.789394 C14 14 2.000 23 1 -0.644880 C3 3 0.996 C2 2 0.990 24 1 -0.644879 C6 6 0.996 C1 1 0.990 25 1 -0.644872 C11 11 0.996 C12 12 0.990 26 1 -0.644857 C14 14 0.996 C13 13 0.990 27 1 -0.628266 C10 10 0.995 C9 9 0.988 28 1 -0.628248 C5 5 0.995 C20 20 0.988 29 1 -0.628244 C4 4 0.995 C21 21 0.988 30 1 -0.628210 C15 15 0.995 C16 16 0.988 31 1 -0.620447 C22 22 0.996 C7 7 0.986 32 1 -0.620425 C8 8 0.996 C7 7 0.986 33 1 -0.620394 C17 17 0.996 C18 18 0.986 34 1 -0.620388 C19 19 0.996 C18 18 0.986 35 1 -0.613136 C8 8 0.995 C9 9 0.986 36 1 -0.613092 C19 19 0.995 C20 20 0.986 37 1 -0.613071 C22 22 0.995 C21 21 0.986 38 1 -0.613043 C17 17 0.995 C16 16 0.986 39 1 -0.598333 C13 13 0.990 C12 12 0.990 40 1 -0.598311 C2 2 0.990 C1 1 0.990 41 1 -0.597564 C10 10 0.998 C11 11 0.981 (other: 0.022) 42 1 -0.597546 C5 5 0.998 C6 6 0.981 (other: 0.022) 43 1 -0.597500 C4 4 0.998 C3 3 0.981 (other: 0.022) 44 1 -0.597498 C15 15 0.998 C14 14 0.981 (other: 0.022) 45 1 -0.580535 C10 10 0.982 C15 15 0.982 (other: 0.036) 46 1 -0.580531 C5 5 0.982 C4 4 0.982 (other: 0.036) 47 1 -0.579017 C19 19 0.981 C22 22 0.981 (other: 0.037) 48 1 -0.579016 C8 8 0.981 C17 17 0.981 (other: 0.037) 49 1 -0.471120 C7 7 1.138 H13 35 0.842 50 1 -0.471062 C18 18 1.138 H6 28 0.842 51 1 -0.470851 C9 9 1.138 H12 34 0.842 52 1 -0.470816 C21 21 1.138 H14 36 0.842 53 1 -0.470806 C20 20 1.138 H7 29 0.842 54 1 -0.470772 C16 16 1.138 H5 27 0.842 55 1 -0.469013 C11 11 1.141 H11 33 0.840 56 1 -0.469012 C3 3 1.141 H2 24 0.840 57 1 -0.468996 C6 6 1.141 H1 23 0.840 58 1 -0.468990 C14 14 1.141 H8 30 0.840 59 1 -0.467763 C2 2 1.145 H3 25 0.837 60 1 -0.467761 C13 13 1.145 H9 31 0.837 61 1 -0.467757 C12 12 1.145 H10 32 0.837 62 1 -0.467756 C1 1 1.145 H4 26 0.837 63 1 -0.283628 C19 19 0.991 C18 18 0.388 C20 20 0.302 C22 22 0.187 C4 4 0.029 C16 16 0.026 C8 8 0.026 (other: 0.050) 64 1 -0.283617 C17 17 0.991 C18 18 0.388 C16 16 0.302 C8 8 0.187 C10 10 0.029 C20 20 0.026 C22 22 0.026 (other: 0.050) 65 1 -0.278959 C5 5 0.981 C20 20 0.503 C4 4 0.200 C6 6 0.176 C18 18 0.038 C2 2 0.032 C22 22 0.029 (other: 0.041) 66 1 -0.278939 C15 15 0.981 C16 16 0.503 C10 10 0.200 C14 14 0.176 C18 18 0.038 C12 12 0.032 C8 8 0.029 (other: 0.041) 67 1 -0.261775 C11 11 0.982 C12 12 0.733 C10 10 0.175 C14 14 0.072 (other: 0.040) 68 1 -0.261761 C3 3 0.982 C2 2 0.733 C4 4 0.175 C6 6 0.072 (other: 0.040) 69 1 -0.258793 C9 9 1.005 C10 10 0.487 C8 8 0.300 C16 16 0.112 C12 12 0.045 C22 22 0.026 (other: 0.026) 70 1 -0.258766 C21 21 1.005 C4 4 0.487 C22 22 0.300 C20 20 0.112 C2 2 0.045 C8 8 0.026 (other: 0.026) 71 1 -0.256936 C1 1 0.981 C6 6 0.731 C2 2 0.156 C20 20 0.044 C4 4 0.031 (other: 0.057) 72 1 -0.256928 C13 13 0.981 C14 14 0.730 C12 12 0.156 C16 16 0.044 C10 10 0.031 (other: 0.057) 73 1 -0.256191 C7 7 1.008 C22 22 0.380 C8 8 0.380 C18 18 0.121 C10 10 0.038 C4 4 0.038 (other: 0.036) Localized orbitals saved to record 2104.3 (orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 13.44 500 610 700 900 950 970 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 6 12.22 1000 520 4100 9001 1800 700 BASIS MCVARS EMBED MO CHANGE-E GRID GEOM 3 3 11.87 2103 2104 1000 RKS RKS BASIS PROGRAMS * TOTAL IBBA KS INT EMBED KS INT EMBED IBBA KS KS CPU TIMES * 1807.79 0.59 158.79 1.15 0.05 149.09 1.53 420.50 0.59 152.17 919.95 REAL TIME * 1817.28 SEC DISK USED * 75.89 MB SF USED * 1.72 MB GA USED * 6.06 MB (max) 6.06 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 2104.3 Type=RKS/LOCAL(IBO) (state 1.1) Mulliken population on active atoms 1- 10 0.000000 0.000001 0.000001 0.000000 0.000000 1.999469 1.999470 0.000000 0.000005 0.000005 11- 20 0.000000 0.003148 0.003147 0.000000 0.000000 1.999994 1.999994 0.000000 0.000000 2.000038 21- 30 2.000038 0.000000 1.998764 1.998763 0.000002 0.000002 0.000006 0.917623 0.917580 0.000006 31- 40 0.001679 0.000186 0.000186 0.001678 0.000035 0.011635 0.011625 0.000035 0.000000 1.999416 41- 50 0.000007 2.030380 2.030406 0.000007 0.000002 2.033197 0.009022 0.000084 0.001041 0.001044 51- 60 0.000007 0.002280 0.002232 0.000007 0.000001 2.011932 2.011921 0.000001 1.998939 0.000001 61- 70 0.000001 1.998938 0.048689 0.022061 1.390576 0.011045 0.001487 1.980039 0.009827 0.538786 71- 73 1.925186 0.004784 0.046138 Total population of LMOs on active atoms = 39.9746 Atoms in active region: C1 C2 C3 C4 C5 C6 H1 H2 H3 H4 MOs in active region: 70.1 29.1 28.1 65.1 71.1 68.1 24.1 23.1 62.1 59.1 40.1 6.1 7.1 17.1 16.1 21.1 20.1 57.1 56.1 42.1 43.1 46.1 Total number of electrons: 146.0000 Number of frozen electrons: 102.0000 Number of active electrons: 44.0000 method: RKS Embedding using integral direct mode Using spherical harmonics Library entry C1 S cc-pVDZ selected for orbital group 1 Library entry C1 P cc-pVDZ selected for orbital group 1 Library entry C1 D cc-pVDZ selected for orbital group 1 Library entry H1 S cc-pVDZ selected for orbital group 8 Library entry H1 P cc-pVDZ selected for orbital group 8 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 C1 6.00 11.047851168 -17.493487617 0.000000000 2 C2 6.00 11.035763263 -14.782253747 0.000000000 3 C3 6.00 13.273655887 -13.451020515 0.000000000 4 C4 6.00 15.667770754 -14.735818288 0.000000000 5 C5 6.00 15.680031034 -17.499166059 0.000000000 6 C6 6.00 13.297378862 -18.804893125 0.000000000 7 C7 6.00 22.654415975 -13.410875623 0.000000000 8 C8 6.00 24.991462978 -14.692576715 0.000000000 9 C9 6.00 27.338330826 -13.392446974 0.000000000 10 C10 6.00 29.652144569 -14.675510030 0.000000000 11 C11 6.00 32.034853278 -13.369878764 0.000000000 12 C12 6.00 34.284393903 -14.681332148 0.000000000 13 C13 6.00 34.296339630 -17.392527105 0.000000000 14 C14 6.00 32.058361192 -18.723649154 0.000000000 15 C15 6.00 29.664306466 -17.438839825 0.000000000 16 C16 6.00 27.361650799 -18.741811192 0.000000000 17 C17 6.00 25.003617428 -17.462002960 0.000000000 18 C18 6.00 22.677700822 -18.763702910 0.000000000 19 C19 6.00 20.340688651 -17.482011645 0.000000000 20 C20 6.00 17.993838920 -18.782166852 0.000000000 21 C21 6.00 17.970410508 -13.432809451 0.000000000 22 C22 6.00 20.328504416 -14.712588701 0.000000000 23 H1 1.00 13.303089166 -20.885220589 0.000000000 24 H2 1.00 13.262064423 -11.370775863 0.000000000 25 H3 1.00 9.220482960 -13.770020101 0.000000000 26 H4 1.00 9.241961375 -18.522376330 0.000000000 27 H5 1.00 27.371406839 -20.823704586 0.000000000 28 H6 1.00 22.685869857 -20.845414700 0.000000000 29 H7 1.00 18.000831675 -20.864098471 0.000000000 30 H8 1.00 32.069936870 -20.803896140 0.000000000 31 H9 1.00 36.111308586 -18.405316806 0.000000000 32 H10 1.00 36.090278529 -13.652438568 0.000000000 33 H11 1.00 32.029230521 -11.289549632 0.000000000 34 H12 1.00 27.331371257 -11.310513613 0.000000000 35 H13 1.00 22.646251894 -11.329163566 0.000000000 36 H14 1.00 17.960638960 -11.350913319 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.711260816 1- 6 2.603873894 1-26 2.078424867 2- 3 2.603909621 2-25 2.078427178 ( 1.434737437) ( 1.377910725) ( 1.099855074) ( 1.377929631) ( 1.099856297) 3- 4 2.717074036 3-24 2.080276946 4- 5 2.763374969 4-21 2.645747884 5- 6 2.716975256 ( 1.437813660) ( 1.100835152) ( 1.462315059) ( 1.400069486) ( 1.437761388) 5-20 2.645713131 6-23 2.080335301 7- 8 2.665435496 7-22 2.665393314 7-35 2.081728067 ( 1.400051096) ( 1.100866033) ( 1.410487722) ( 1.410465400) ( 1.101603052) 8- 9 2.682932358 8-17 2.769452916 9-10 2.645748447 9-34 2.081944994 10-11 2.716978800 ( 1.419746662) ( 1.465531370) ( 1.400069784) ( 1.101717845) ( 1.437763263) 10-15 2.763356558 11-12 2.603909177 11-33 2.080336731 12-13 2.711221273 12-32 2.078422787 ( 1.462305316) ( 1.377929396) ( 1.100866789) ( 1.434716512) ( 1.099853973) 13-14 2.603926535 13-31 2.078426157 14-15 2.717026507 14-30 2.080279192 15-16 2.645743279 ( 1.377938581) ( 1.099855757) ( 1.437788509) ( 1.100836341) ( 1.400067049) 16-17 2.682951825 16-27 2.081916252 17-18 2.665391307 18-19 2.665400230 18-28 2.081727819 ( 1.419756964) ( 1.101702636) ( 1.410464338) ( 1.410469060) ( 1.101602921) 19-20 2.682928851 19-22 2.769449747 20-29 2.081943362 21-22 2.682991205 21-36 2.081919064 ( 1.419744806) ( 1.465529693) ( 1.101716982) ( 1.419777803) ( 1.101704124) Bond angles 1- 2- 3 120.49128038 1- 2-25 119.40028923 1- 6- 5 121.03576484 1- 6-23 120.39814225 2- 1- 6 120.49631985 2- 1-26 119.41647182 2- 3- 4 121.03311349 2- 3-24 120.42747097 3- 2-25 120.10843039 3- 4- 5 118.47436269 3- 4-21 122.27535776 4- 3-24 118.53941555 4- 5- 6 118.46915875 4- 5-20 119.26246613 4-21-22 122.00604881 4-21-36 119.23556446 5- 4-21 119.25027955 5- 6-23 118.56609291 5-20-19 122.00527783 5-20-29 119.20070414 6- 1-26 120.08720833 6- 5-20 122.26837511 7- 8- 9 122.27262223 7- 8-17 118.99303756 7-22-19 118.98179632 7-22-21 122.27666292 8- 7-22 122.02454962 8- 7-35 118.96628169 8- 9-10 122.00482335 8- 9-34 118.79426826 8-17-16 118.74208490 8-17-18 118.98211359 9- 8-17 118.73434020 9-10-11 122.26960204 9-10-15 119.26154562 10- 9-34 119.20090839 10-11-12 121.03734265 10-11-33 118.56615958 10-15-14 118.47313890 10-15-16 119.25144183 11-10-15 118.46885234 11-12-13 120.49408575 11-12-32 120.08625442 12-11-33 120.39649777 12-13-14 120.49121339 12-13-31 119.41485632 13-12-32 119.41965983 13-14-15 121.03536698 13-14-30 120.42483818 14-13-31 120.09393029 14-15-16 122.27541927 15-14-30 118.53979485 15-16-17 122.00576409 15-16-27 119.23511496 16-17-18 122.27580151 17-16-27 118.75912095 17-18-19 122.02467404 17-18-28 119.00873307 18-19-20 122.27178421 18-19-22 118.99382888 19-18-28 118.96659289 19-20-29 118.79401803 19-22-21 118.74154076 20-19-22 118.73438692 22- 7-35 119.00916869 22-21-36 118.75838673 NUCLEAR CHARGE: 146 NUMBER OF PRIMITIVE AOS: 692 NUMBER OF SYMMETRY AOS: 670 NUMBER OF CONTRACTIONS: 378 ( 378A ) NUMBER OF CORE ORBITALS: 22 ( 22A ) NUMBER OF VALENCE ORBITALS: 102 ( 102A ) NUCLEAR REPULSION ENERGY 1483.67480555 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 Eigenvalues of metric 1 0.883E-04 0.141E-03 0.238E-03 0.314E-03 0.335E-03 0.384E-03 0.441E-03 0.476E-03 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Exact exchange will be calculated, factor: 1.0000 Functional: PBEX Factor: 1.0000 Functional: PBEC Factor: 1.0000 Computed new grid on record 1800.1 in CPU time 2.2 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Keeping AOs with net density greater than : 0.000010000 Number of functions on active atoms =104 Number of functions on enviorment atoms =274 Mulliken net orbital population of ALL AOs = 47.52585790 Mulliken net orbital population of active AOs = 38.25668787 Mulliken net opbital population on environment AOs = 9.26917002 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 86 87 88 89 90 91 92 93 96 98 100 101 102 103 104 105 101-120 106 107 114 115 116 117 118 119 120 121 124 128 129 132 133 134 135 143 146 147 121-140 148 152 157 160 163 171 174 177 182 185 188 189 190 191 198 199 202 203 204 205 141-160 208 210 212 213 214 215 216 217 218 219 226 227 228 229 230 231 232 233 236 238 161-180 240 241 242 243 244 245 246 247 253 254 255 256 257 258 259 260 261 262 263 264 181-200 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 201-220 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 221-240 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 241-260 325 326 327 328 330 334 335 338 339 340 341 342 343 365 369 370 374 375 376 377 261-261 378 Keeping basis centres : 1 [C] 2 [C] 3 [C] 4 [C] 5 [C] 6 [C] 7 [C] 8 [C] 9 [C] 10 [C] 11 [C] 12 [C] 13 [C] 14 [C] 15 [C] 16 [C] 17 [C] 18 [C] 19 [C] 20 [C] 21 [C] 22 [C] 23 [H] 24 [H] 25 [H] 26 [H] 27 [H] 28 [H] 29 [H] 34 [H] 35 [H] 36 [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 86 87 88 89 90 91 92 93 94 95 96 97 98 100 101 102 101-120 103 104 105 106 107 114 115 116 117 118 119 120 121 122 123 124 125 126 128 129 121-140 130 131 132 133 134 135 143 144 145 146 147 148 149 150 151 152 153 154 157 158 141-160 159 160 161 162 163 171 172 173 174 175 176 177 178 179 180 181 182 185 186 187 161-180 188 189 190 191 198 199 200 201 202 203 204 205 206 207 208 209 210 212 213 214 181-200 215 216 217 218 219 226 227 228 229 230 231 232 233 234 235 236 237 238 240 241 201-220 242 243 244 245 246 247 253 254 255 256 257 258 259 260 261 262 263 264 265 266 221-240 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 241-260 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 261-280 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 281-300 327 328 330 334 335 336 337 338 339 340 341 342 343 365 369 370 374 375 376 377 301-301 378 Number of functions is being trimmed from 378 to 301 Trimmed basis set is: Basis set: RE-BASIS Basis size: 301 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 6665.000000 0.000692 -0.000146 0.000000 1 s 1000.000000 0.005329 -0.001154 0.000000 1 s 228.000000 0.027077 -0.005725 0.000000 1 s 64.710000 0.101718 -0.023312 0.000000 1 s 21.060000 0.274740 -0.063955 0.000000 1 s 7.495000 0.448564 -0.149981 0.000000 1 s 2.797000 0.285074 -0.127262 0.000000 1 s 0.521500 0.015204 0.544529 0.000000 1 s 0.159600 -0.003191 0.580496 1.000000 1 p 9.439000 0.038109 0.000000 1 p 2.002000 0.209480 0.000000 1 p 0.545600 0.508557 0.000000 1 p 0.151700 0.468842 1.000000 1 d 0.550000 0.577350 2 s 6665.000000 0.000692 -0.000146 0.000000 2 s 1000.000000 0.005329 -0.001154 0.000000 2 s 228.000000 0.027077 -0.005725 0.000000 2 s 64.710000 0.101718 -0.023312 0.000000 2 s 21.060000 0.274740 -0.063955 0.000000 2 s 7.495000 0.448564 -0.149981 0.000000 2 s 2.797000 0.285074 -0.127262 0.000000 2 s 0.521500 0.015204 0.544529 0.000000 2 s 0.159600 -0.003191 0.580496 1.000000 2 p 9.439000 0.038109 0.000000 2 p 2.002000 0.209480 0.000000 2 p 0.545600 0.508557 0.000000 2 p 0.151700 0.468842 1.000000 2 d 0.550000 0.577350 3 s 6665.000000 0.000692 -0.000146 0.000000 3 s 1000.000000 0.005329 -0.001154 0.000000 3 s 228.000000 0.027077 -0.005725 0.000000 3 s 64.710000 0.101718 -0.023312 0.000000 3 s 21.060000 0.274740 -0.063955 0.000000 3 s 7.495000 0.448564 -0.149981 0.000000 3 s 2.797000 0.285074 -0.127262 0.000000 3 s 0.521500 0.015204 0.544529 0.000000 3 s 0.159600 -0.003191 0.580496 1.000000 3 p 9.439000 0.038109 0.000000 3 p 2.002000 0.209480 0.000000 3 p 0.545600 0.508557 0.000000 3 p 0.151700 0.468842 1.000000 3 d 0.550000 0.577350 4 s 6665.000000 0.000692 -0.000146 0.000000 4 s 1000.000000 0.005329 -0.001154 0.000000 4 s 228.000000 0.027077 -0.005725 0.000000 4 s 64.710000 0.101718 -0.023312 0.000000 4 s 21.060000 0.274740 -0.063955 0.000000 4 s 7.495000 0.448564 -0.149981 0.000000 4 s 2.797000 0.285074 -0.127262 0.000000 4 s 0.521500 0.015204 0.544529 0.000000 4 s 0.159600 -0.003191 0.580496 1.000000 4 p 9.439000 0.038109 0.000000 4 p 2.002000 0.209480 0.000000 4 p 0.545600 0.508557 0.000000 4 p 0.151700 0.468842 1.000000 4 d 0.550000 0.577350 5 s 6665.000000 0.000692 -0.000146 0.000000 5 s 1000.000000 0.005329 -0.001154 0.000000 5 s 228.000000 0.027077 -0.005725 0.000000 5 s 64.710000 0.101718 -0.023312 0.000000 5 s 21.060000 0.274740 -0.063955 0.000000 5 s 7.495000 0.448564 -0.149981 0.000000 5 s 2.797000 0.285074 -0.127262 0.000000 5 s 0.521500 0.015204 0.544529 0.000000 5 s 0.159600 -0.003191 0.580496 1.000000 5 p 9.439000 0.038109 0.000000 5 p 2.002000 0.209480 0.000000 5 p 0.545600 0.508557 0.000000 5 p 0.151700 0.468842 1.000000 5 d 0.550000 0.577350 6 s 6665.000000 0.000692 -0.000146 0.000000 6 s 1000.000000 0.005329 -0.001154 0.000000 6 s 228.000000 0.027077 -0.005725 0.000000 6 s 64.710000 0.101718 -0.023312 0.000000 6 s 21.060000 0.274740 -0.063955 0.000000 6 s 7.495000 0.448564 -0.149981 0.000000 6 s 2.797000 0.285074 -0.127262 0.000000 6 s 0.521500 0.015204 0.544529 0.000000 6 s 0.159600 -0.003191 0.580496 1.000000 6 p 9.439000 0.038109 0.000000 6 p 2.002000 0.209480 0.000000 6 p 0.545600 0.508557 0.000000 6 p 0.151700 0.468842 1.000000 6 d 0.550000 0.577350 7 s 6665.000000 -0.000146 0.000000 7 s 1000.000000 -0.001154 0.000000 7 s 228.000000 -0.005725 0.000000 7 s 64.710000 -0.023312 0.000000 7 s 21.060000 -0.063955 0.000000 7 s 7.495000 -0.149981 0.000000 7 s 2.797000 -0.127262 0.000000 7 s 0.521500 0.544529 0.000000 7 s 0.159600 0.580496 1.000000 7 p 9.439000 0.038109 0.000000 7 p 2.002000 0.209480 0.000000 7 p 0.545600 0.508557 0.000000 7 p 0.151700 0.468842 1.000000 7 d 0.550000 0.577350 8 s 6665.000000 -0.000146 0.000000 8 s 1000.000000 -0.001154 0.000000 8 s 228.000000 -0.005725 0.000000 8 s 64.710000 -0.023312 0.000000 8 s 21.060000 -0.063955 0.000000 8 s 7.495000 -0.149981 0.000000 8 s 2.797000 -0.127262 0.000000 8 s 0.521500 0.544529 0.000000 8 s 0.159600 0.580496 1.000000 8 p 9.439000 0.038109 0.000000 8 p 2.002000 0.209480 0.000000 8 p 0.545600 0.508557 0.000000 8 p 0.151700 0.468842 1.000000 9 s 6665.000000 -0.000146 0.000000 9 s 1000.000000 -0.001154 0.000000 9 s 228.000000 -0.005725 0.000000 9 s 64.710000 -0.023312 0.000000 9 s 21.060000 -0.063955 0.000000 9 s 7.495000 -0.149981 0.000000 9 s 2.797000 -0.127262 0.000000 9 s 0.521500 0.544529 0.000000 9 s 0.159600 0.580496 1.000000 9 p 9.439000 0.038109 0.000000 9 p 2.002000 0.209480 0.000000 9 p 0.545600 0.508557 0.000000 9 p 0.151700 0.468842 1.000000 9 d 0.550000 0.577350 10 s 6665.000000 -0.000146 0.000000 10 s 1000.000000 -0.001154 0.000000 10 s 228.000000 -0.005725 0.000000 10 s 64.710000 -0.023312 0.000000 10 s 21.060000 -0.063955 0.000000 10 s 7.495000 -0.149981 0.000000 10 s 2.797000 -0.127262 0.000000 10 s 0.521500 0.544529 0.000000 10 s 0.159600 0.580496 1.000000 10 p 9.439000 0.038109 0.000000 10 p 2.002000 0.209480 0.000000 10 p 0.545600 0.508557 0.000000 10 p 0.151700 0.468842 1.000000 11 s 6665.000000 0.000000 11 s 1000.000000 0.000000 11 s 228.000000 0.000000 11 s 64.710000 0.000000 11 s 21.060000 0.000000 11 s 7.495000 0.000000 11 s 2.797000 0.000000 11 s 0.521500 0.000000 11 s 0.159600 1.000000 11 p 9.439000 0.038109 0.000000 11 p 2.002000 0.209480 0.000000 11 p 0.545600 0.508557 0.000000 11 p 0.151700 0.468842 1.000000 11 d 0.550000 0.577350 12 s 6665.000000 0.000000 12 s 1000.000000 0.000000 12 s 228.000000 0.000000 12 s 64.710000 0.000000 12 s 21.060000 0.000000 12 s 7.495000 0.000000 12 s 2.797000 0.000000 12 s 0.521500 0.000000 12 s 0.159600 1.000000 12 p 9.439000 0.038109 0.000000 12 p 2.002000 0.209480 0.000000 12 p 0.545600 0.508557 0.000000 12 p 0.151700 0.468842 1.000000 13 s 6665.000000 0.000000 13 s 1000.000000 0.000000 13 s 228.000000 0.000000 13 s 64.710000 0.000000 13 s 21.060000 0.000000 13 s 7.495000 0.000000 13 s 2.797000 0.000000 13 s 0.521500 0.000000 13 s 0.159600 1.000000 13 p 9.439000 0.038109 0.000000 13 p 2.002000 0.209480 0.000000 13 p 0.545600 0.508557 0.000000 13 p 0.151700 0.468842 1.000000 13 d 0.550000 0.577350 14 s 6665.000000 0.000000 14 s 1000.000000 0.000000 14 s 228.000000 0.000000 14 s 64.710000 0.000000 14 s 21.060000 0.000000 14 s 7.495000 0.000000 14 s 2.797000 0.000000 14 s 0.521500 0.000000 14 s 0.159600 1.000000 14 p 9.439000 0.038109 0.000000 14 p 2.002000 0.209480 0.000000 14 p 0.545600 0.508557 0.000000 14 p 0.151700 0.468842 1.000000 15 s 6665.000000 -0.000146 0.000000 15 s 1000.000000 -0.001154 0.000000 15 s 228.000000 -0.005725 0.000000 15 s 64.710000 -0.023312 0.000000 15 s 21.060000 -0.063955 0.000000 15 s 7.495000 -0.149981 0.000000 15 s 2.797000 -0.127262 0.000000 15 s 0.521500 0.544529 0.000000 15 s 0.159600 0.580496 1.000000 15 p 9.439000 0.038109 0.000000 15 p 2.002000 0.209480 0.000000 15 p 0.545600 0.508557 0.000000 15 p 0.151700 0.468842 1.000000 15 d 0.550000 0.577350 16 s 6665.000000 -0.000146 0.000000 16 s 1000.000000 -0.001154 0.000000 16 s 228.000000 -0.005725 0.000000 16 s 64.710000 -0.023312 0.000000 16 s 21.060000 -0.063955 0.000000 16 s 7.495000 -0.149981 0.000000 16 s 2.797000 -0.127262 0.000000 16 s 0.521500 0.544529 0.000000 16 s 0.159600 0.580496 1.000000 16 p 9.439000 0.038109 0.000000 16 p 2.002000 0.209480 0.000000 16 p 0.545600 0.508557 0.000000 16 p 0.151700 0.468842 1.000000 17 s 6665.000000 -0.000146 0.000000 17 s 1000.000000 -0.001154 0.000000 17 s 228.000000 -0.005725 0.000000 17 s 64.710000 -0.023312 0.000000 17 s 21.060000 -0.063955 0.000000 17 s 7.495000 -0.149981 0.000000 17 s 2.797000 -0.127262 0.000000 17 s 0.521500 0.544529 0.000000 17 s 0.159600 0.580496 1.000000 17 p 9.439000 0.038109 0.000000 17 p 2.002000 0.209480 0.000000 17 p 0.545600 0.508557 0.000000 17 p 0.151700 0.468842 1.000000 17 d 0.550000 0.577350 18 s 6665.000000 -0.000146 0.000000 18 s 1000.000000 -0.001154 0.000000 18 s 228.000000 -0.005725 0.000000 18 s 64.710000 -0.023312 0.000000 18 s 21.060000 -0.063955 0.000000 18 s 7.495000 -0.149981 0.000000 18 s 2.797000 -0.127262 0.000000 18 s 0.521500 0.544529 0.000000 18 s 0.159600 0.580496 1.000000 18 p 9.439000 0.038109 0.000000 18 p 2.002000 0.209480 0.000000 18 p 0.545600 0.508557 0.000000 18 p 0.151700 0.468842 1.000000 19 s 6665.000000 0.000692 -0.000146 0.000000 19 s 1000.000000 0.005329 -0.001154 0.000000 19 s 228.000000 0.027077 -0.005725 0.000000 19 s 64.710000 0.101718 -0.023312 0.000000 19 s 21.060000 0.274740 -0.063955 0.000000 19 s 7.495000 0.448564 -0.149981 0.000000 19 s 2.797000 0.285074 -0.127262 0.000000 19 s 0.521500 0.015204 0.544529 0.000000 19 s 0.159600 -0.003191 0.580496 1.000000 19 p 9.439000 0.038109 0.000000 19 p 2.002000 0.209480 0.000000 19 p 0.545600 0.508557 0.000000 19 p 0.151700 0.468842 1.000000 19 d 0.550000 0.577350 20 s 6665.000000 0.000692 -0.000146 0.000000 20 s 1000.000000 0.005329 -0.001154 0.000000 20 s 228.000000 0.027077 -0.005725 0.000000 20 s 64.710000 0.101718 -0.023312 0.000000 20 s 21.060000 0.274740 -0.063955 0.000000 20 s 7.495000 0.448564 -0.149981 0.000000 20 s 2.797000 0.285074 -0.127262 0.000000 20 s 0.521500 0.015204 0.544529 0.000000 20 s 0.159600 -0.003191 0.580496 1.000000 20 p 9.439000 0.038109 0.000000 20 p 2.002000 0.209480 0.000000 20 p 0.545600 0.508557 0.000000 20 p 0.151700 0.468842 1.000000 20 d 0.550000 0.577350 21 s 6665.000000 0.000692 -0.000146 0.000000 21 s 1000.000000 0.005329 -0.001154 0.000000 21 s 228.000000 0.027077 -0.005725 0.000000 21 s 64.710000 0.101718 -0.023312 0.000000 21 s 21.060000 0.274740 -0.063955 0.000000 21 s 7.495000 0.448564 -0.149981 0.000000 21 s 2.797000 0.285074 -0.127262 0.000000 21 s 0.521500 0.015204 0.544529 0.000000 21 s 0.159600 -0.003191 0.580496 1.000000 21 p 9.439000 0.038109 0.000000 21 p 2.002000 0.209480 0.000000 21 p 0.545600 0.508557 0.000000 21 p 0.151700 0.468842 1.000000 21 d 0.550000 0.577350 22 s 6665.000000 0.000692 -0.000146 0.000000 22 s 1000.000000 0.005329 -0.001154 0.000000 22 s 228.000000 0.027077 -0.005725 0.000000 22 s 64.710000 0.101718 -0.023312 0.000000 22 s 21.060000 0.274740 -0.063955 0.000000 22 s 7.495000 0.448564 -0.149981 0.000000 22 s 2.797000 0.285074 -0.127262 0.000000 22 s 0.521500 0.015204 0.544529 0.000000 22 s 0.159600 -0.003191 0.580496 1.000000 22 p 9.439000 0.038109 0.000000 22 p 2.002000 0.209480 0.000000 22 p 0.545600 0.508557 0.000000 22 p 0.151700 0.468842 1.000000 22 d 0.550000 0.577350 23 s 13.010000 0.019685 0.000000 23 s 1.962000 0.137977 0.000000 23 s 0.444600 0.478148 0.000000 23 s 0.122000 0.501240 1.000000 23 p 0.727000 1.000000 24 s 13.010000 0.019685 0.000000 24 s 1.962000 0.137977 0.000000 24 s 0.444600 0.478148 0.000000 24 s 0.122000 0.501240 1.000000 24 p 0.727000 1.000000 25 s 13.010000 0.019685 0.000000 25 s 1.962000 0.137977 0.000000 25 s 0.444600 0.478148 0.000000 25 s 0.122000 0.501240 1.000000 25 p 0.727000 1.000000 26 s 13.010000 0.019685 0.000000 26 s 1.962000 0.137977 0.000000 26 s 0.444600 0.478148 0.000000 26 s 0.122000 0.501240 1.000000 26 p 0.727000 1.000000 27 s 13.010000 0.000000 27 s 1.962000 0.000000 27 s 0.444600 0.000000 27 s 0.122000 1.000000 28 s 13.010000 0.019685 0.000000 28 s 1.962000 0.137977 0.000000 28 s 0.444600 0.478148 0.000000 28 s 0.122000 0.501240 1.000000 28 p 0.727000 1.000000 29 s 13.010000 0.019685 0.000000 29 s 1.962000 0.137977 0.000000 29 s 0.444600 0.478148 0.000000 29 s 0.122000 0.501240 1.000000 29 p 0.727000 1.000000 30 s 13.010000 0.000000 30 s 1.962000 0.000000 30 s 0.444600 0.000000 30 s 0.122000 1.000000 31 s 13.010000 0.019685 0.000000 31 s 1.962000 0.137977 0.000000 31 s 0.444600 0.478148 0.000000 31 s 0.122000 0.501240 1.000000 32 s 13.010000 0.019685 0.000000 32 s 1.962000 0.137977 0.000000 32 s 0.444600 0.478148 0.000000 32 s 0.122000 0.501240 1.000000 32 p 0.727000 1.000000 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 378 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 6665.000000 0.000692 -0.000146 0.000000 1 s 1000.000000 0.005329 -0.001154 0.000000 1 s 228.000000 0.027077 -0.005725 0.000000 1 s 64.710000 0.101718 -0.023312 0.000000 1 s 21.060000 0.274740 -0.063955 0.000000 1 s 7.495000 0.448564 -0.149981 0.000000 1 s 2.797000 0.285074 -0.127262 0.000000 1 s 0.521500 0.015204 0.544529 0.000000 1 s 0.159600 -0.003191 0.580496 1.000000 1 p 9.439000 0.038109 0.000000 1 p 2.002000 0.209480 0.000000 1 p 0.545600 0.508557 0.000000 1 p 0.151700 0.468842 1.000000 1 d 0.550000 0.577350 2 s 6665.000000 0.000692 -0.000146 0.000000 2 s 1000.000000 0.005329 -0.001154 0.000000 2 s 228.000000 0.027077 -0.005725 0.000000 2 s 64.710000 0.101718 -0.023312 0.000000 2 s 21.060000 0.274740 -0.063955 0.000000 2 s 7.495000 0.448564 -0.149981 0.000000 2 s 2.797000 0.285074 -0.127262 0.000000 2 s 0.521500 0.015204 0.544529 0.000000 2 s 0.159600 -0.003191 0.580496 1.000000 2 p 9.439000 0.038109 0.000000 2 p 2.002000 0.209480 0.000000 2 p 0.545600 0.508557 0.000000 2 p 0.151700 0.468842 1.000000 2 d 0.550000 0.577350 3 s 6665.000000 0.000692 -0.000146 0.000000 3 s 1000.000000 0.005329 -0.001154 0.000000 3 s 228.000000 0.027077 -0.005725 0.000000 3 s 64.710000 0.101718 -0.023312 0.000000 3 s 21.060000 0.274740 -0.063955 0.000000 3 s 7.495000 0.448564 -0.149981 0.000000 3 s 2.797000 0.285074 -0.127262 0.000000 3 s 0.521500 0.015204 0.544529 0.000000 3 s 0.159600 -0.003191 0.580496 1.000000 3 p 9.439000 0.038109 0.000000 3 p 2.002000 0.209480 0.000000 3 p 0.545600 0.508557 0.000000 3 p 0.151700 0.468842 1.000000 3 d 0.550000 0.577350 4 s 6665.000000 0.000692 -0.000146 0.000000 4 s 1000.000000 0.005329 -0.001154 0.000000 4 s 228.000000 0.027077 -0.005725 0.000000 4 s 64.710000 0.101718 -0.023312 0.000000 4 s 21.060000 0.274740 -0.063955 0.000000 4 s 7.495000 0.448564 -0.149981 0.000000 4 s 2.797000 0.285074 -0.127262 0.000000 4 s 0.521500 0.015204 0.544529 0.000000 4 s 0.159600 -0.003191 0.580496 1.000000 4 p 9.439000 0.038109 0.000000 4 p 2.002000 0.209480 0.000000 4 p 0.545600 0.508557 0.000000 4 p 0.151700 0.468842 1.000000 4 d 0.550000 0.577350 5 s 6665.000000 0.000692 -0.000146 0.000000 5 s 1000.000000 0.005329 -0.001154 0.000000 5 s 228.000000 0.027077 -0.005725 0.000000 5 s 64.710000 0.101718 -0.023312 0.000000 5 s 21.060000 0.274740 -0.063955 0.000000 5 s 7.495000 0.448564 -0.149981 0.000000 5 s 2.797000 0.285074 -0.127262 0.000000 5 s 0.521500 0.015204 0.544529 0.000000 5 s 0.159600 -0.003191 0.580496 1.000000 5 p 9.439000 0.038109 0.000000 5 p 2.002000 0.209480 0.000000 5 p 0.545600 0.508557 0.000000 5 p 0.151700 0.468842 1.000000 5 d 0.550000 0.577350 6 s 6665.000000 0.000692 -0.000146 0.000000 6 s 1000.000000 0.005329 -0.001154 0.000000 6 s 228.000000 0.027077 -0.005725 0.000000 6 s 64.710000 0.101718 -0.023312 0.000000 6 s 21.060000 0.274740 -0.063955 0.000000 6 s 7.495000 0.448564 -0.149981 0.000000 6 s 2.797000 0.285074 -0.127262 0.000000 6 s 0.521500 0.015204 0.544529 0.000000 6 s 0.159600 -0.003191 0.580496 1.000000 6 p 9.439000 0.038109 0.000000 6 p 2.002000 0.209480 0.000000 6 p 0.545600 0.508557 0.000000 6 p 0.151700 0.468842 1.000000 6 d 0.550000 0.577350 7 s 6665.000000 0.000692 -0.000146 0.000000 7 s 1000.000000 0.005329 -0.001154 0.000000 7 s 228.000000 0.027077 -0.005725 0.000000 7 s 64.710000 0.101718 -0.023312 0.000000 7 s 21.060000 0.274740 -0.063955 0.000000 7 s 7.495000 0.448564 -0.149981 0.000000 7 s 2.797000 0.285074 -0.127262 0.000000 7 s 0.521500 0.015204 0.544529 0.000000 7 s 0.159600 -0.003191 0.580496 1.000000 7 p 9.439000 0.038109 0.000000 7 p 2.002000 0.209480 0.000000 7 p 0.545600 0.508557 0.000000 7 p 0.151700 0.468842 1.000000 7 d 0.550000 0.577350 8 s 6665.000000 0.000692 -0.000146 0.000000 8 s 1000.000000 0.005329 -0.001154 0.000000 8 s 228.000000 0.027077 -0.005725 0.000000 8 s 64.710000 0.101718 -0.023312 0.000000 8 s 21.060000 0.274740 -0.063955 0.000000 8 s 7.495000 0.448564 -0.149981 0.000000 8 s 2.797000 0.285074 -0.127262 0.000000 8 s 0.521500 0.015204 0.544529 0.000000 8 s 0.159600 -0.003191 0.580496 1.000000 8 p 9.439000 0.038109 0.000000 8 p 2.002000 0.209480 0.000000 8 p 0.545600 0.508557 0.000000 8 p 0.151700 0.468842 1.000000 8 d 0.550000 0.577350 9 s 6665.000000 0.000692 -0.000146 0.000000 9 s 1000.000000 0.005329 -0.001154 0.000000 9 s 228.000000 0.027077 -0.005725 0.000000 9 s 64.710000 0.101718 -0.023312 0.000000 9 s 21.060000 0.274740 -0.063955 0.000000 9 s 7.495000 0.448564 -0.149981 0.000000 9 s 2.797000 0.285074 -0.127262 0.000000 9 s 0.521500 0.015204 0.544529 0.000000 9 s 0.159600 -0.003191 0.580496 1.000000 9 p 9.439000 0.038109 0.000000 9 p 2.002000 0.209480 0.000000 9 p 0.545600 0.508557 0.000000 9 p 0.151700 0.468842 1.000000 9 d 0.550000 0.577350 10 s 6665.000000 0.000692 -0.000146 0.000000 10 s 1000.000000 0.005329 -0.001154 0.000000 10 s 228.000000 0.027077 -0.005725 0.000000 10 s 64.710000 0.101718 -0.023312 0.000000 10 s 21.060000 0.274740 -0.063955 0.000000 10 s 7.495000 0.448564 -0.149981 0.000000 10 s 2.797000 0.285074 -0.127262 0.000000 10 s 0.521500 0.015204 0.544529 0.000000 10 s 0.159600 -0.003191 0.580496 1.000000 10 p 9.439000 0.038109 0.000000 10 p 2.002000 0.209480 0.000000 10 p 0.545600 0.508557 0.000000 10 p 0.151700 0.468842 1.000000 10 d 0.550000 0.577350 11 s 6665.000000 0.000692 -0.000146 0.000000 11 s 1000.000000 0.005329 -0.001154 0.000000 11 s 228.000000 0.027077 -0.005725 0.000000 11 s 64.710000 0.101718 -0.023312 0.000000 11 s 21.060000 0.274740 -0.063955 0.000000 11 s 7.495000 0.448564 -0.149981 0.000000 11 s 2.797000 0.285074 -0.127262 0.000000 11 s 0.521500 0.015204 0.544529 0.000000 11 s 0.159600 -0.003191 0.580496 1.000000 11 p 9.439000 0.038109 0.000000 11 p 2.002000 0.209480 0.000000 11 p 0.545600 0.508557 0.000000 11 p 0.151700 0.468842 1.000000 11 d 0.550000 0.577350 12 s 6665.000000 0.000692 -0.000146 0.000000 12 s 1000.000000 0.005329 -0.001154 0.000000 12 s 228.000000 0.027077 -0.005725 0.000000 12 s 64.710000 0.101718 -0.023312 0.000000 12 s 21.060000 0.274740 -0.063955 0.000000 12 s 7.495000 0.448564 -0.149981 0.000000 12 s 2.797000 0.285074 -0.127262 0.000000 12 s 0.521500 0.015204 0.544529 0.000000 12 s 0.159600 -0.003191 0.580496 1.000000 12 p 9.439000 0.038109 0.000000 12 p 2.002000 0.209480 0.000000 12 p 0.545600 0.508557 0.000000 12 p 0.151700 0.468842 1.000000 12 d 0.550000 0.577350 13 s 6665.000000 0.000692 -0.000146 0.000000 13 s 1000.000000 0.005329 -0.001154 0.000000 13 s 228.000000 0.027077 -0.005725 0.000000 13 s 64.710000 0.101718 -0.023312 0.000000 13 s 21.060000 0.274740 -0.063955 0.000000 13 s 7.495000 0.448564 -0.149981 0.000000 13 s 2.797000 0.285074 -0.127262 0.000000 13 s 0.521500 0.015204 0.544529 0.000000 13 s 0.159600 -0.003191 0.580496 1.000000 13 p 9.439000 0.038109 0.000000 13 p 2.002000 0.209480 0.000000 13 p 0.545600 0.508557 0.000000 13 p 0.151700 0.468842 1.000000 13 d 0.550000 0.577350 14 s 6665.000000 0.000692 -0.000146 0.000000 14 s 1000.000000 0.005329 -0.001154 0.000000 14 s 228.000000 0.027077 -0.005725 0.000000 14 s 64.710000 0.101718 -0.023312 0.000000 14 s 21.060000 0.274740 -0.063955 0.000000 14 s 7.495000 0.448564 -0.149981 0.000000 14 s 2.797000 0.285074 -0.127262 0.000000 14 s 0.521500 0.015204 0.544529 0.000000 14 s 0.159600 -0.003191 0.580496 1.000000 14 p 9.439000 0.038109 0.000000 14 p 2.002000 0.209480 0.000000 14 p 0.545600 0.508557 0.000000 14 p 0.151700 0.468842 1.000000 14 d 0.550000 0.577350 15 s 6665.000000 0.000692 -0.000146 0.000000 15 s 1000.000000 0.005329 -0.001154 0.000000 15 s 228.000000 0.027077 -0.005725 0.000000 15 s 64.710000 0.101718 -0.023312 0.000000 15 s 21.060000 0.274740 -0.063955 0.000000 15 s 7.495000 0.448564 -0.149981 0.000000 15 s 2.797000 0.285074 -0.127262 0.000000 15 s 0.521500 0.015204 0.544529 0.000000 15 s 0.159600 -0.003191 0.580496 1.000000 15 p 9.439000 0.038109 0.000000 15 p 2.002000 0.209480 0.000000 15 p 0.545600 0.508557 0.000000 15 p 0.151700 0.468842 1.000000 15 d 0.550000 0.577350 16 s 6665.000000 0.000692 -0.000146 0.000000 16 s 1000.000000 0.005329 -0.001154 0.000000 16 s 228.000000 0.027077 -0.005725 0.000000 16 s 64.710000 0.101718 -0.023312 0.000000 16 s 21.060000 0.274740 -0.063955 0.000000 16 s 7.495000 0.448564 -0.149981 0.000000 16 s 2.797000 0.285074 -0.127262 0.000000 16 s 0.521500 0.015204 0.544529 0.000000 16 s 0.159600 -0.003191 0.580496 1.000000 16 p 9.439000 0.038109 0.000000 16 p 2.002000 0.209480 0.000000 16 p 0.545600 0.508557 0.000000 16 p 0.151700 0.468842 1.000000 16 d 0.550000 0.577350 17 s 6665.000000 0.000692 -0.000146 0.000000 17 s 1000.000000 0.005329 -0.001154 0.000000 17 s 228.000000 0.027077 -0.005725 0.000000 17 s 64.710000 0.101718 -0.023312 0.000000 17 s 21.060000 0.274740 -0.063955 0.000000 17 s 7.495000 0.448564 -0.149981 0.000000 17 s 2.797000 0.285074 -0.127262 0.000000 17 s 0.521500 0.015204 0.544529 0.000000 17 s 0.159600 -0.003191 0.580496 1.000000 17 p 9.439000 0.038109 0.000000 17 p 2.002000 0.209480 0.000000 17 p 0.545600 0.508557 0.000000 17 p 0.151700 0.468842 1.000000 17 d 0.550000 0.577350 18 s 6665.000000 0.000692 -0.000146 0.000000 18 s 1000.000000 0.005329 -0.001154 0.000000 18 s 228.000000 0.027077 -0.005725 0.000000 18 s 64.710000 0.101718 -0.023312 0.000000 18 s 21.060000 0.274740 -0.063955 0.000000 18 s 7.495000 0.448564 -0.149981 0.000000 18 s 2.797000 0.285074 -0.127262 0.000000 18 s 0.521500 0.015204 0.544529 0.000000 18 s 0.159600 -0.003191 0.580496 1.000000 18 p 9.439000 0.038109 0.000000 18 p 2.002000 0.209480 0.000000 18 p 0.545600 0.508557 0.000000 18 p 0.151700 0.468842 1.000000 18 d 0.550000 0.577350 19 s 6665.000000 0.000692 -0.000146 0.000000 19 s 1000.000000 0.005329 -0.001154 0.000000 19 s 228.000000 0.027077 -0.005725 0.000000 19 s 64.710000 0.101718 -0.023312 0.000000 19 s 21.060000 0.274740 -0.063955 0.000000 19 s 7.495000 0.448564 -0.149981 0.000000 19 s 2.797000 0.285074 -0.127262 0.000000 19 s 0.521500 0.015204 0.544529 0.000000 19 s 0.159600 -0.003191 0.580496 1.000000 19 p 9.439000 0.038109 0.000000 19 p 2.002000 0.209480 0.000000 19 p 0.545600 0.508557 0.000000 19 p 0.151700 0.468842 1.000000 19 d 0.550000 0.577350 20 s 6665.000000 0.000692 -0.000146 0.000000 20 s 1000.000000 0.005329 -0.001154 0.000000 20 s 228.000000 0.027077 -0.005725 0.000000 20 s 64.710000 0.101718 -0.023312 0.000000 20 s 21.060000 0.274740 -0.063955 0.000000 20 s 7.495000 0.448564 -0.149981 0.000000 20 s 2.797000 0.285074 -0.127262 0.000000 20 s 0.521500 0.015204 0.544529 0.000000 20 s 0.159600 -0.003191 0.580496 1.000000 20 p 9.439000 0.038109 0.000000 20 p 2.002000 0.209480 0.000000 20 p 0.545600 0.508557 0.000000 20 p 0.151700 0.468842 1.000000 20 d 0.550000 0.577350 21 s 6665.000000 0.000692 -0.000146 0.000000 21 s 1000.000000 0.005329 -0.001154 0.000000 21 s 228.000000 0.027077 -0.005725 0.000000 21 s 64.710000 0.101718 -0.023312 0.000000 21 s 21.060000 0.274740 -0.063955 0.000000 21 s 7.495000 0.448564 -0.149981 0.000000 21 s 2.797000 0.285074 -0.127262 0.000000 21 s 0.521500 0.015204 0.544529 0.000000 21 s 0.159600 -0.003191 0.580496 1.000000 21 p 9.439000 0.038109 0.000000 21 p 2.002000 0.209480 0.000000 21 p 0.545600 0.508557 0.000000 21 p 0.151700 0.468842 1.000000 21 d 0.550000 0.577350 22 s 6665.000000 0.000692 -0.000146 0.000000 22 s 1000.000000 0.005329 -0.001154 0.000000 22 s 228.000000 0.027077 -0.005725 0.000000 22 s 64.710000 0.101718 -0.023312 0.000000 22 s 21.060000 0.274740 -0.063955 0.000000 22 s 7.495000 0.448564 -0.149981 0.000000 22 s 2.797000 0.285074 -0.127262 0.000000 22 s 0.521500 0.015204 0.544529 0.000000 22 s 0.159600 -0.003191 0.580496 1.000000 22 p 9.439000 0.038109 0.000000 22 p 2.002000 0.209480 0.000000 22 p 0.545600 0.508557 0.000000 22 p 0.151700 0.468842 1.000000 22 d 0.550000 0.577350 23 s 13.010000 0.019685 0.000000 23 s 1.962000 0.137977 0.000000 23 s 0.444600 0.478148 0.000000 23 s 0.122000 0.501240 1.000000 23 p 0.727000 1.000000 24 s 13.010000 0.019685 0.000000 24 s 1.962000 0.137977 0.000000 24 s 0.444600 0.478148 0.000000 24 s 0.122000 0.501240 1.000000 24 p 0.727000 1.000000 25 s 13.010000 0.019685 0.000000 25 s 1.962000 0.137977 0.000000 25 s 0.444600 0.478148 0.000000 25 s 0.122000 0.501240 1.000000 25 p 0.727000 1.000000 26 s 13.010000 0.019685 0.000000 26 s 1.962000 0.137977 0.000000 26 s 0.444600 0.478148 0.000000 26 s 0.122000 0.501240 1.000000 26 p 0.727000 1.000000 27 s 13.010000 0.019685 0.000000 27 s 1.962000 0.137977 0.000000 27 s 0.444600 0.478148 0.000000 27 s 0.122000 0.501240 1.000000 27 p 0.727000 1.000000 28 s 13.010000 0.019685 0.000000 28 s 1.962000 0.137977 0.000000 28 s 0.444600 0.478148 0.000000 28 s 0.122000 0.501240 1.000000 28 p 0.727000 1.000000 29 s 13.010000 0.019685 0.000000 29 s 1.962000 0.137977 0.000000 29 s 0.444600 0.478148 0.000000 29 s 0.122000 0.501240 1.000000 29 p 0.727000 1.000000 30 s 13.010000 0.019685 0.000000 30 s 1.962000 0.137977 0.000000 30 s 0.444600 0.478148 0.000000 30 s 0.122000 0.501240 1.000000 30 p 0.727000 1.000000 31 s 13.010000 0.019685 0.000000 31 s 1.962000 0.137977 0.000000 31 s 0.444600 0.478148 0.000000 31 s 0.122000 0.501240 1.000000 31 p 0.727000 1.000000 32 s 13.010000 0.019685 0.000000 32 s 1.962000 0.137977 0.000000 32 s 0.444600 0.478148 0.000000 32 s 0.122000 0.501240 1.000000 32 p 0.727000 1.000000 33 s 13.010000 0.019685 0.000000 33 s 1.962000 0.137977 0.000000 33 s 0.444600 0.478148 0.000000 33 s 0.122000 0.501240 1.000000 33 p 0.727000 1.000000 34 s 13.010000 0.019685 0.000000 34 s 1.962000 0.137977 0.000000 34 s 0.444600 0.478148 0.000000 34 s 0.122000 0.501240 1.000000 34 p 0.727000 1.000000 35 s 13.010000 0.019685 0.000000 35 s 1.962000 0.137977 0.000000 35 s 0.444600 0.478148 0.000000 35 s 0.122000 0.501240 1.000000 35 p 0.727000 1.000000 36 s 13.010000 0.019685 0.000000 36 s 1.962000 0.137977 0.000000 36 s 0.444600 0.478148 0.000000 36 s 0.122000 0.501240 1.000000 36 p 0.727000 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 C1 S cc-pVDZ selected for orbital group 1 Library entry C1 P cc-pVDZ selected for orbital group 1 Library entry C1 D cc-pVDZ selected for orbital group 1 Library entry H1 S cc-pVDZ selected for orbital group 23 Library entry H1 P cc-pVDZ selected for orbital group 23 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 C1 6.00 11.047851168 -17.493487617 0.000000000 2 C2 6.00 11.035763263 -14.782253747 0.000000000 3 C3 6.00 13.273655887 -13.451020515 0.000000000 4 C4 6.00 15.667770754 -14.735818288 0.000000000 5 C5 6.00 15.680031034 -17.499166059 0.000000000 6 C6 6.00 13.297378862 -18.804893125 0.000000000 7 C7 0.00 22.654415975 -13.410875623 0.000000000 8 C8 0.00 24.991462978 -14.692576715 0.000000000 9 C9 0.00 27.338330826 -13.392446974 0.000000000 10 C10 0.00 29.652144569 -14.675510030 0.000000000 11 C11 0.00 32.034853278 -13.369878764 0.000000000 12 C12 0.00 34.284393903 -14.681332148 0.000000000 13 C13 0.00 34.296339630 -17.392527105 0.000000000 14 C14 0.00 32.058361192 -18.723649154 0.000000000 15 C15 0.00 29.664306466 -17.438839825 0.000000000 16 C16 0.00 27.361650799 -18.741811192 0.000000000 17 C17 0.00 25.003617428 -17.462002960 0.000000000 18 C18 0.00 22.677700822 -18.763702910 0.000000000 19 C19 0.00 20.340688651 -17.482011645 0.000000000 20 C20 0.00 17.993838920 -18.782166852 0.000000000 21 C21 0.00 17.970410508 -13.432809451 0.000000000 22 C22 0.00 20.328504416 -14.712588701 0.000000000 23 H1 1.00 13.303089166 -20.885220589 0.000000000 24 H2 1.00 13.262064423 -11.370775863 0.000000000 25 H3 1.00 9.220482960 -13.770020101 0.000000000 26 H4 1.00 9.241961375 -18.522376330 0.000000000 27 H5 0.00 27.371406839 -20.823704586 0.000000000 28 H6 0.00 22.685869857 -20.845414700 0.000000000 29 H7 0.00 18.000831675 -20.864098471 0.000000000 30 H12 0.00 27.331371257 -11.310513613 0.000000000 31 H13 0.00 22.646251894 -11.329163566 0.000000000 32 H14 0.00 17.960638960 -11.350913319 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.711260816 1- 6 2.603873894 1-26 2.078424867 2- 3 2.603909621 2-25 2.078427178 ( 1.434737437) ( 1.377910725) ( 1.099855074) ( 1.377929631) ( 1.099856297) 3- 4 2.717074036 3-24 2.080276946 4- 5 2.763374969 4-21 2.645747884 5- 6 2.716975256 ( 1.437813660) ( 1.100835152) ( 1.462315059) ( 1.400069486) ( 1.437761388) 5-20 2.645713131 6-23 2.080335301 7- 8 2.665435496 7-22 2.665393314 7-31 2.081728067 ( 1.400051096) ( 1.100866033) ( 1.410487722) ( 1.410465400) ( 1.101603052) 8- 9 2.682932358 8-17 2.769452916 9-10 2.645748447 9-30 2.081944994 10-11 2.716978800 ( 1.419746662) ( 1.465531370) ( 1.400069784) ( 1.101717845) ( 1.437763263) 10-15 2.763356558 11-12 2.603909177 12-13 2.711221273 13-14 2.603926535 14-15 2.717026507 ( 1.462305316) ( 1.377929396) ( 1.434716512) ( 1.377938581) ( 1.437788509) 15-16 2.645743279 16-17 2.682951825 16-27 2.081916252 17-18 2.665391307 18-19 2.665400230 ( 1.400067049) ( 1.419756964) ( 1.101702636) ( 1.410464338) ( 1.410469060) 18-28 2.081727819 19-20 2.682928851 19-22 2.769449747 20-29 2.081943362 21-22 2.682991205 ( 1.101602921) ( 1.419744806) ( 1.465529693) ( 1.101716982) ( 1.419777803) 21-32 2.081919064 ( 1.101704124) Bond angles 1- 2- 3 120.49128038 1- 2-25 119.40028923 1- 6- 5 121.03576484 1- 6-23 120.39814225 2- 1- 6 120.49631985 2- 1-26 119.41647182 2- 3- 4 121.03311349 2- 3-24 120.42747097 3- 2-25 120.10843039 3- 4- 5 118.47436269 3- 4-21 122.27535776 4- 3-24 118.53941555 4- 5- 6 118.46915875 4- 5-20 119.26246613 4-21-22 122.00604881 4-21-32 119.23556446 5- 4-21 119.25027955 5- 6-23 118.56609291 5-20-19 122.00527783 5-20-29 119.20070414 6- 1-26 120.08720833 6- 5-20 122.26837511 7- 8- 9 122.27262223 7- 8-17 118.99303756 7-22-19 118.98179632 7-22-21 122.27666292 8- 7-22 122.02454962 8- 7-31 118.96628169 8- 9-10 122.00482335 8- 9-30 118.79426826 8-17-16 118.74208490 8-17-18 118.98211359 9- 8-17 118.73434020 9-10-11 122.26960204 9-10-15 119.26154562 10- 9-30 119.20090839 10-11-12 121.03734265 10-15-14 118.47313890 10-15-16 119.25144183 11-10-15 118.46885234 11-12-13 120.49408575 12-13-14 120.49121339 13-14-15 121.03536698 14-15-16 122.27541927 15-16-17 122.00576409 15-16-27 119.23511496 16-17-18 122.27580151 17-16-27 118.75912095 17-18-19 122.02467404 17-18-28 119.00873307 18-19-20 122.27178421 18-19-22 118.99382888 19-18-28 118.96659289 19-20-29 118.79401803 19-22-21 118.74154076 20-19-22 118.73438692 22- 7-31 119.00916869 22-21-32 118.75838673 NUCLEAR CHARGE: 40 NUMBER OF PRIMITIVE AOS: 619 NUMBER OF SYMMETRY AOS: 603 NUMBER OF CONTRACTIONS: 301 ( 301A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 28 ( 28A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 181.79514637 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 Eigenvalues of metric 1 0.136E-03 0.307E-03 0.387E-03 0.428E-03 0.607E-03 0.655E-03 0.834E-03 0.101E-02 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 172464 points in CPU time 3.8 Computed new grid on record 1800.1 in CPU time 1.8 ? Error ? dfti_cxx: grid size mismatch. ? The problem occurs in dfti_cxx