Primary working directories : /tmp/sb13343 Secondary working directories : /tmp/sb13343 Wavefunction directory : /users/sb13343/wfu/ Main file repository : /tmp/sb13343/ SHA1 : a819b9f6e7e29071c0465bb9a584c65a77859e91 NAME : 2099.9.a819b9f ARCHNAME : linux/x86_64 FC : /users/sb13343/bin/GCC/4.8.3/rtf/bin/gfortran BLASLIB : -L/users/sb13343/lib/acml_int64/gfortran64_int64/lib -lacml id : simonbennie Nodes nprocs c-3-1.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 memory,1000,m nosym !DEN=[0.001,0.005,0.01,0.05,0.1,0.5] x=-1.355200 y=-2.613600 DO i=1,20 Basis=tzvp x=x-0.05 y=y-0.05 geometry={ANGSTROM; C1, -2.582174, -2.263323, 0.965623 H1, -2.054347, -2.962414, 1.580091 H2, -3.206096, -1.648435, 1.580060 H3, -3.187592, -2.794011, 0.260825 C2, -1.572517, -1.378343, 0.211299 H4, -2.100344, -0.679240, -0.403156 H5, -0.948607, -1.993230, -0.403153 C3, -0.701149, -0.614571, 1.225680 H6, -1.325059, 0.000314, 1.840133 H7, -0.173321, -1.313675, 1.840133 C4, 0.000000, 0.000000, 0.000000 H8, 0.594717, 0.521281, 0.643653 C5, 0.000000, 0.000000, x !-1.355200 O1, 0.000000, 0.000000, y !-2.613600 !C5, 0.000000, 0.000000, -1.355200 !O1, 0.000000, 0.000000, -2.613600 } {ks,b3lyp} !optg canonical(i)=energy {embed,proj,Aotrunc,n_orbitals=11,DENKEEP=0.0 !DEN(i) atoms, C4,H8,C5,O1} {ks,b3lyp;noenest;wf,22} dft_prime(i)=energy {HF;wf,22; noenest;} {CCSD(T);wf,22} final(i)=energy correct(i) = canonical(i)-dft_prime(i) final_correct(i)=final(i)+correct(i) {embed,remove,proj} ENDDO table,den,canonical,correct,final_correct Variables initialized (882), CPU time= 0.02 sec Commands initialized (698), CPU time= 0.03 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 May 15 2015 09:13:36 ********************************************************************************************************************************** LABEL * 64 bit mpp version DATE: 16-May-15 TIME: 15:34:39 ********************************************************************************************************************************** SHA1: a819b9f6e7e29071c0465bb9a584c65a77859e91 ********************************************************************************************************************************** Variable memory set to 1000000000 words, buffer space 230000 words SETTING X = -1.35520000 SETTING Y = -2.61360000 DO I = 1.00000000 SETTING BASIS = TZVP SETTING X = -1.40520000 SETTING Y = -2.66360000 ZSYMEL=NOSYM Geometry recognized as XYZ Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 10 Library entry O P def2-TZVP selected for orbital group 10 Library entry O D def2-TZVP selected for orbital group 10 Library entry O F def2-TZVP selected for orbital group 10 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 -4.879601666 -4.277060601 1.824763010 2 H1 1.00 -3.882153195 -5.598151128 2.985939242 3 H2 1.00 -6.058643369 -3.115090684 2.985880660 4 H3 1.00 -6.023675877 -5.279915579 0.492887816 5 C2 6.00 -2.971626456 -2.604690776 0.399297240 6 H4 1.00 -3.969074927 -1.283577573 -0.761854425 7 H5 1.00 -1.792607430 -3.766658803 -0.761848756 8 C3 6.00 -1.324979583 -1.161370874 2.316199516 9 H6 1.00 -2.503998609 0.000593374 3.477347403 10 H7 1.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -2.655443150 14 O1 8.00 0.000000000 0.000000000 -5.033474505 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 2.655443150 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.405200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 179.99999915 12-11-13 129.14176229 NUCLEAR CHARGE: 46 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 32 ( 32A ) NUCLEAR REPULSION ENERGY 215.56812684 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.692E-04 0.141E-03 0.242E-03 0.377E-03 0.435E-03 0.531E-03 0.103E-02 0.118E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1132.724 MB (compressed) written to integral file ( 35.4%) Node minimum: 449.577 MB, node maximum: 683.147 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 400179636. AND WROTE 139329661. INTEGRALS IN 406 RECORDS. CPU TIME: 12.14 SEC, REAL TIME: 17.92 SEC SORT2 READ 279060278. AND WROTE 378001260. INTEGRALS IN 5212 RECORDS. CPU TIME: 5.25 SEC, REAL TIME: 12.75 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.81 500 610 700 900 950 970 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 * 38.73 38.37 REAL TIME * 60.23 SEC DISK USED * 4.55 GB GA USED * 0.01 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51492 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 1.1 190390 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: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 23 Molecular orbital dump at record 2100.2 Initial occupancy: 23 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.13602008 686.326280 -0.04016 -0.03528 0.71506 0 start 2 0.000D+00 0.696D-02 -269.50276211 659.555317 -0.79514 -0.69706 4.90088 1 diag 3 0.109D-01 0.132D-01 -270.30550811 669.939927 -0.15416 -0.13520 -0.62901 2 diag 4 0.873D-02 0.350D-02 -270.36027263 673.331673 -0.09787 -0.08587 1.47612 3 diag 5 0.266D-02 0.153D-02 -270.36700169 673.730887 -0.15560 -0.13645 1.01889 4 diag 6 0.782D-03 0.753D-03 -270.36920099 673.329672 -0.17038 -0.14941 1.08528 5 diag 7 0.340D-03 0.164D-03 -270.36931256 673.343305 -0.15591 -0.13673 1.07527 6 diag 8 0.832D-04 0.412D-04 -270.36932116 673.355144 -0.15607 -0.13686 1.06221 7 diag 9 0.227D-04 0.565D-05 -270.36932134 673.359068 -0.15663 -0.13736 1.06160 8 diag 10 0.525D-05 0.340D-05 -270.36932123 673.357029 -0.15617 -0.13696 1.06401 0 orth Final occupancy: 23 !RKS STATE 1.1 Energy -270.369321228536 Nuclear energy 215.56812684 One-electron energy -791.49789379 Two-electron energy 336.67851445 SCF exchange energy -36.86212304 Factor= 0.2000 Density functional -31.11806873 B88=-37.02368768 DIRAC=-33.33478593 LYP= -1.52419887 VWN5= -2.94541916 Virial quotient -1.00497970 !RKS STATE 1.1 Dipole moment -0.15617389 -0.13696037 1.06400890 Dipole moment /Debye -0.39692843 -0.34809574 2.70426374 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.187807 -10.317334 -10.197992 -10.195001 -10.170353 -10.148501 -1.060914 -0.839604 -0.745616 -0.683187 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.620589 -0.546301 -0.493174 -0.487643 -0.451899 -0.428663 -0.417824 -0.408112 -0.396721 -0.358834 21.1 22.1 23.1 24.1 25.1 -0.354988 -0.275321 -0.236355 -0.065829 0.013363 HOMO 23.1 -0.236355 = -6.4315eV LUMO 24.1 -0.065829 = -1.7913eV LUMO-HOMO 0.170526 = 4.6403eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.81 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 T V H0 H01 AOSYM SMH MOLCAS OPER GRID 2 5 1.73 700 1000 520 1800 2100 GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS INT CPU TIMES * 115.52 76.79 38.37 REAL TIME * 148.68 SEC DISK USED * 4.58 GB SF USED * 0.22 MB GA USED * 1.71 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(1) = -270.36932123 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Pipek-Mezey localisation finished (npass= 6 nrot= 73 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 14 nrot= 1468 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 1 nrot= 0 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Mulliken population on active atoms 1- 10 1.999995 2.000063 1.996696 0.003115 0.001540 0.000017 2.000135 2.016966 0.001653 0.008069 11- 20 0.014826 2.035995 0.001656 1.998325 1.141163 0.001979 1.997220 0.007694 1.994660 0.000718 21- 23 0.015012 0.022722 1.999552 Total population of LMOs on active atoms = 21.2598 Atoms in active region: C4 H8 C5 O1 MOs in active region: 15.1 19.1 3.1 17.1 14.1 23.1 1.1 2.1 7.1 8.1 12.1 Total number of electrons: 46.0000 Number of frozen electrons: 24.0000 Number of active electrons: 22.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Writing new orbitals to dump 5100.2 Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms = 99 Number of functions on enviorment atoms =135 Mulliken net orbital population of ALL AOs = 10.88077 Mulliken net orbital population of active AOs = 0.26230 Mulliken net orbital population on environment AOs =10.61847 ######################################################### Doing the large basis perturbative correction: Denkeep = 0.0000000 ######################################################### Functions on active atoms 1- 20 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 21- 40 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 41- 60 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 61- 80 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 81- 99 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Keeping basis centres : 1 [C] 2 [H] 3 [H] 4 [H] 5 [C] 6 [H] 7 [H] 8 [C] 9 [H] 10 [H] 11 [C] 12 [H] 13 [C] 14 [O] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Number of functions is being trimmed from 234 to 234 Full orthogonality measure -2.7414534711124593E-015 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Method before DFT isRKS Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51492 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 0.1 Created sensible starting orbitals Active obital eigenvalues 1- 10 -19.187807 -10.317334 -10.197988 -1.060777 -0.755917 -0.592338 -0.491636 -0.435356 -0.417844 -0.370389 11- 20 -0.249088 -0.065829 0.013363 0.028534 0.044393 0.057240 0.084569 0.089968 0.113824 0.123158 21- 30 0.124433 0.145122 0.145837 0.168165 0.193316 0.196718 0.218319 0.233384 0.258576 0.263529 31- 40 0.271303 0.287588 0.296251 0.302775 0.311193 0.349650 0.379995 0.391413 0.393659 0.397308 41- 50 0.411564 0.428192 0.436673 0.447989 0.453842 0.473805 0.476946 0.501525 0.508658 0.545419 51- 60 0.548102 0.563194 0.590823 0.595425 0.619770 0.629276 0.659722 0.698225 0.726174 0.791441 61- 70 0.799966 0.828273 0.846180 0.863953 0.870326 0.904419 0.916639 0.957698 0.969508 0.979001 71- 80 1.026051 1.071262 1.085401 1.099156 1.104844 1.108253 1.118591 1.151149 1.180416 1.242665 81- 90 1.257291 1.360408 1.388789 1.390663 1.443710 1.455631 1.495548 1.517399 1.538539 1.541718 91-100 1.544007 1.557048 1.568150 1.583700 1.584159 1.593562 1.658953 1.678778 1.702355 1.783039 101-110 1.814953 1.830755 1.881825 1.891302 1.920160 1.922367 1.952011 1.969440 2.010187 2.034630 111-120 2.071699 2.155045 2.182366 2.202279 2.207547 2.239969 2.270038 2.317949 2.337281 2.339504 121-130 2.349563 2.378949 2.432718 2.459853 2.469796 2.495819 2.548900 2.556685 2.560152 2.599525 131-140 2.629035 2.635222 2.662986 2.670845 2.671758 2.688156 2.690421 2.719128 2.766147 2.799214 141-150 2.822585 2.851871 2.854938 2.875461 2.886969 2.893547 2.957469 2.971425 2.982421 3.016351 151-160 3.032289 3.033513 3.035290 3.084757 3.107432 3.141107 3.163962 3.171537 3.207625 3.215399 161-170 3.232898 3.251037 3.261991 3.356283 3.395651 3.422754 3.448975 3.465409 3.476607 3.503846 171-180 3.532730 3.536235 3.540995 3.545484 3.604443 3.606526 3.652308 3.689428 3.773326 3.798553 181-190 3.814252 3.878017 3.945969 3.995033 4.012933 4.030497 4.134112 4.167721 4.208847 4.274185 191-200 4.317503 4.413564 4.436029 4.441556 4.537671 4.541003 4.599750 4.616110 4.711117 4.766894 201-210 4.890787 4.917919 5.087926 5.117509 5.119380 5.255374 5.423106 5.443255 6.256760 6.263122 211-220 6.282239 6.295181 6.340577 6.780822 6.806068 6.996137 22.376108 22.468243 22.555044 22.864093 221-230 23.039399 43.818421************************************************************************************************ 231-234************************************************ Trimmed basis set is: Basis set: RE-BASIS Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag sucessfully set Writing new orbitals to dump 5100.2 Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -2.655443150 14 O1 8.00 0.000000000 0.000000000 -5.033474505 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 2.655443150 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.405200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 179.99999915 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 49.08247817 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.692E-04 0.141E-03 0.242E-03 0.377E-03 0.435E-03 0.531E-03 0.103E-02 0.118E-02 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ekern(old,new): -63.391127665762738 49.082478171943919 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 systems For open shell systems the priority is maintaining the corect occupations Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 5.01 700 1000 520 1800 2100 5200 5100 9000 9001 5000 GEOM BASIS MCVARS GRID RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 4 2 0.44 8000 8001 PROGRAMS * TOTAL EMBED KS INT CPU TIMES * 178.39 62.86 76.79 38.37 REAL TIME * 238.93 SEC DISK USED * 4.58 GB SF USED * 0.44 MB GA USED * 1.71 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -2.655443150 14 O1 8.00 0.000000000 0.000000000 -5.033474505 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 2.655443150 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.405200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 179.99999915 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 49.08247817 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.692E-04 0.141E-03 0.242E-03 0.377E-03 0.435E-03 0.531E-03 0.103E-02 0.118E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1132.986 MB (compressed) written to integral file ( 35.4%) Node minimum: 440.140 MB, node maximum: 692.847 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 400179636. AND WROTE 139329661. INTEGRALS IN 406 RECORDS. CPU TIME: 12.49 SEC, REAL TIME: 26.03 SEC SORT2 READ 279060278. AND WROTE 378001260. INTEGRALS IN 5286 RECORDS. CPU TIME: 5.30 SEC, REAL TIME: 11.69 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 5.01 700 1000 520 1800 2100 5200 5100 9000 9001 5000 GEOM BASIS MCVARS GRID RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT EMBED KS INT CPU TIMES * 216.55 38.16 62.86 76.79 38.37 REAL TIME * 306.83 SEC DISK USED * 4.59 GB SF USED * 0.44 MB GA USED * 1.71 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51492 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.2 190390 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: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/canonical (state 1.0) Initial occupancy: 11 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.36932051 246.721087 0.90880 0.79629 -0.89865 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51492 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.209D-04 -270.36931475 246.750165 0.90868 0.79619 -0.88230 1 diag 3 0.225D-04 0.588D-04 -270.36932136 246.729577 0.90872 0.79622 -0.89412 2 diag 4 0.164D-04 0.665D-06 -270.36932135 246.729100 0.90873 0.79623 -0.89416 3 diag 5 0.261D-06 0.172D-06 -270.36932137 246.728997 0.90874 0.79623 -0.89431 0 orth Final occupancy: 11 !RKS STATE 1.1 Energy -270.369321366998 Nuclear energy -63.39112767 One-electron energy -314.25632561 Two-electron energy 123.36449866 Projector correction 0.2620E-07 SCF exchange energy -19.04224250 Factor= 0.2000 Density functional -16.08636678 B88=-19.22557356 DIRAC=-17.28105885 LYP= -0.72480612 VWN5= -1.44408500 Virial quotient -1.77648503 !RKS STATE 1.1 Dipole moment 0.90873540 0.79623475 -0.89431234 Dipole moment /Debye 2.30962372 2.02369430 -2.27296634 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.188331 -10.317251 -10.197839 -1.060982 -0.755834 -0.592281 -0.491817 -0.435393 -0.417983 -0.370431 11.1 12.1 13.1 -0.249098 -0.065865 0.013369 HOMO 11.1 -0.249098 = -6.7783eV LUMO 12.1 -0.065865 = -1.7923eV LUMO-HOMO 0.183233 = 4.9860eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 11 6.22 700 1000 520 1800 2100 5200 5100 9000 9001 5000 GEOM BASIS MCVARS GRID RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 RKS PROGRAMS * TOTAL KS INT EMBED KS INT CPU TIMES * 254.67 38.12 38.16 62.86 76.79 38.37 REAL TIME * 347.38 SEC DISK USED * 4.59 GB SF USED * 0.44 MB GA USED * 1.71 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(1) = -270.36932137 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.51674859 216.261409 0.90874 0.79623 -0.89431 0 start 2 0.000D+00 0.468D-02 -269.54317689 215.047815 0.87372 0.76559 -0.70680 1 diag 3 0.224D-02 0.906D-03 -269.54484978 215.391899 0.87214 0.76419 -0.70889 2 diag 4 0.493D-03 0.468D-03 -269.54538465 215.418341 0.87141 0.76354 -0.66340 3 diag 5 0.182D-03 0.205D-03 -269.54548700 215.345785 0.87091 0.76311 -0.67965 4 diag 6 0.694D-04 0.523D-04 -269.54550533 215.373356 0.87089 0.76309 -0.67033 5 diag 7 0.404D-04 0.192D-04 -269.54550736 215.371767 0.87103 0.76321 -0.67128 6 diag 8 0.146D-04 0.720D-05 -269.54550790 215.371637 0.87103 0.76322 -0.66975 7 orth 9 0.838D-05 0.350D-05 -269.54550798 215.372203 0.87106 0.76324 -0.66938 8 diag 10 0.369D-05 0.908D-06 -269.54550801 215.372152 0.87106 0.76324 -0.66937 0 orth Final occupancy: 11 !RHF STATE 1.1 Energy -269.545508008552 Nuclear energy -63.39112767 One-electron energy -313.84045615 Two-electron energy 107.68607577 Projector correction 0.3209E-07 Virial quotient -1.77627770 !RHF STATE 1.1 Dipole moment 0.87106465 0.76324491 -0.66936508 Dipole moment /Debye 2.21388049 1.93984800 -1.70124489 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.618023 -11.409095 -11.259302 -1.398311 -1.019039 -0.792133 -0.682031 -0.596572 -0.587195 -0.510563 11.1 12.1 13.1 -0.361889 0.076839 0.093997 HOMO 11.1 -0.361889 = -9.8475eV LUMO 12.1 0.076839 = 2.0909eV LUMO-HOMO 0.438728 = 11.9384eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 12 8.52 700 1000 520 1800 2100 5200 5100 9000 9001 5000 GEOM BASIS MCVARS GRID RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL HF KS INT EMBED KS INT CPU TIMES * 304.31 49.64 38.12 38.16 62.86 76.79 38.37 REAL TIME * 400.05 SEC DISK USED * 4.60 GB SF USED * 0.44 MB GA USED * 1.71 MB (max) 1.71 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 3 ( 3 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 223 ( 223 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1784 Number of doubly external CSFs: 1592220 Total number of CSFs: 1594005 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.78 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 121.32 Mwords without degradation in triples Integral transformation finished. Total CPU: 56.97 sec, npass= 1 Memory used: 62.42 MW Reference energy: -269.54550803 MP2 singlet pair energy: -0.34099171 MP2 triplet pair energy: -0.20682738 MP2 correlation energy: -0.54781910 MP2 total energy: -270.09332713 SCS-MP2 correlation energy: -0.53788265 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -270.08339068 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.17462943 -0.55520017 -270.10070821 -0.00738108 0.01623981 0.83D-02 0.50D-02 1 1 115.60 61.88 2 1.19010450 -0.55370390 -270.09921193 0.00149628 -0.01676703 0.19D-03 0.81D-03 2 2 174.62 61.23 3 1.19941308 -0.55427528 -270.09978332 -0.00057139 -0.00360980 0.20D-03 0.65D-04 3 3 233.44 60.85 4 1.20357765 -0.55396543 -270.09947347 0.00030985 -0.00143043 0.18D-04 0.10D-04 4 4 275.44 56.36 5 1.20551854 -0.55391541 -270.09942344 0.00005002 -0.00044080 0.18D-05 0.10D-05 5 5 317.17 53.73 6 1.20589454 -0.55388434 -270.09939238 0.00003107 -0.00004264 0.29D-06 0.12D-06 6 6 377.08 55.08 7 1.20599917 -0.55387427 -270.09938231 0.00001007 -0.00001047 0.40D-07 0.23D-07 6 2 435.71 55.79 8 1.20600427 -0.55387501 -270.09938305 -0.00000074 0.00000333 0.70D-08 0.31D-08 6 1 493.13 56.52 9 1.20600424 -0.55387483 -270.09938286 0.00000019 0.00000236 0.15D-08 0.46D-09 6 4 551.41 56.86 Norm of t1 vector: 0.12115924 S-energy: -0.00000012 T1 diagnostic: 0.02141813 D1 diagnostic: 0.06254827 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) 6 1 2 0.05269078 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 6 6 1 1 2 2 -0.05303515 7 7 1 1 2 2 -0.05231135 8 8 1 1 8 8 -0.06296932 Total CPU time for triples: 657.89 sec RESULTS ======= Reference energy -269.545508033133 CCSD singlet pair energy -0.375504199025 CCSD triplet pair energy -0.178370509492 CCSD correlation energy -0.553874827366 Triples (T) contribution -0.029554382194 Total correlation energy -0.583429209560 CCSD total energy -270.099382860499 CCSD[T] energy -270.131672549655 CCSD-T energy -270.128015757056 !CCSD(T) total energy -270.128937242693 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 57.62 3.12 60.74 66.24 CCSD iterations 493.86 11.08 504.94 511.77 Triples 657.89 2.28 660.17 799.11 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 4731140 Max. memory used in ccsd: 6083248 Max. memory used in cckext: 4396441 ( 9 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 390.53 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 12 8.52 700 1000 520 1800 2100 5200 5100 9000 9001 5000 GEOM BASIS MCVARS GRID RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 1514.04 1209.73 49.64 38.12 38.16 62.86 76.79 38.37 REAL TIME * 1777.82 SEC DISK USED * 5.15 GB SF USED * 526.27 MB GA USED * 1.71 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING FINAL(1) = -270.12893724 AU SETTING CORRECT(1) = 1.38462099D-07 AU SETTING FINAL_CORRECT(1) = -270.12893710 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 390.56 500 610 900 970 1000 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1800 1380 700 H0 H01 SMH MOLCAS OPER GRID JKOP GEOM 2 5 7.35 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 1514.32 0.27 1209.73 49.64 38.12 38.16 62.86 76.79 38.37 REAL TIME * 1778.26 SEC DISK USED * 5.53 GB SF USED * 526.27 MB GA USED * 1.71 MB (max) 1.71 MB (current) ********************************************************************************************************************************** DO I = 2.00000000 SETTING BASIS = TZVP SETTING X = -1.45520000 SETTING Y = -2.71360000 ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 10 Library entry O P def2-TZVP selected for orbital group 10 Library entry O D def2-TZVP selected for orbital group 10 Library entry O F def2-TZVP selected for orbital group 10 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 -4.879601666 -4.277060601 1.824763010 2 H1 1.00 -3.882153195 -5.598151128 2.985939242 3 H2 1.00 -6.058643369 -3.115090684 2.985880660 4 H3 1.00 -6.023675877 -5.279915579 0.492887816 5 C2 6.00 -2.971626456 -2.604690776 0.399297240 6 H4 1.00 -3.969074927 -1.283577573 -0.761854425 7 H5 1.00 -1.792607430 -3.766658803 -0.761848756 8 C3 6.00 -1.324979583 -1.161370874 2.316199516 9 H6 1.00 -2.503998609 0.000593374 3.477347403 10 H7 1.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -2.749929456 14 O1 8.00 0.000000000 0.000000000 -5.127960812 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 2.749929456 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.455200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 46 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 32 ( 32A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 214.33588488 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.107E-03 0.144E-03 0.296E-03 0.379E-03 0.447E-03 0.536E-03 0.104E-02 0.119E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1123.549 MB (compressed) written to integral file ( 35.2%) Node minimum: 466.354 MB, node maximum: 657.195 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 399526988. AND WROTE 138292283. INTEGRALS IN 401 RECORDS. CPU TIME: 12.92 SEC, REAL TIME: 20.07 SEC SORT2 READ 276996692. AND WROTE 378001260. INTEGRALS IN 5014 RECORDS. CPU TIME: 5.16 SEC, REAL TIME: 13.48 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.81 500 610 700 900 950 970 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 5 7.35 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL INT EMBED CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 1554.08 39.75 0.27 1209.73 49.64 38.12 38.16 62.86 76.79 38.37 REAL TIME * 1835.43 SEC DISK USED * 5.53 GB SF USED * 526.27 MB GA USED * 1.71 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51464 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 1.4 190390 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: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 23 Molecular orbital dump at record 2100.2 Initial occupancy: 23 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.11257565 683.620812 -0.03064 -0.02700 0.48304 0 start 2 0.000D+00 0.709D-02 -269.12673858 657.994159 -1.23556 -1.08326 6.70417 1 diag 3 0.115D-01 0.155D-01 -270.25773915 666.300547 -0.13345 -0.11715 -1.17206 2 diag 4 0.991D-02 0.446D-02 -270.34093893 670.495863 -0.07311 -0.06427 1.48084 3 diag 5 0.320D-02 0.201D-02 -270.35354100 671.350348 -0.14913 -0.13087 1.02486 4 diag 6 0.969D-03 0.843D-03 -270.35643305 670.797829 -0.17280 -0.15163 1.03142 5 diag 7 0.380D-03 0.196D-03 -270.35659367 670.811311 -0.15368 -0.13487 1.01939 6 diag 8 0.998D-04 0.548D-04 -270.35660905 670.824259 -0.15352 -0.13473 1.00022 7 diag 9 0.297D-04 0.769D-05 -270.35660935 670.829309 -0.15428 -0.13540 0.99942 8 diag 10 0.677D-05 0.486D-05 -270.35660917 670.827125 -0.15376 -0.13494 1.00261 0 orth Final occupancy: 23 !RKS STATE 1.1 Energy -270.356609171581 Nuclear energy 214.33588488 One-electron energy -789.01114241 Two-electron energy 335.41356225 SCF exchange energy -36.82959322 Factor= 0.2000 Density functional -31.09491389 B88=-36.99696388 DIRAC=-33.30678484 LYP= -1.52252595 VWN5= -2.94374257 Virial quotient -1.00531630 !RKS STATE 1.1 Dipole moment -0.15376284 -0.13494453 1.00260575 Dipole moment /Debye -0.39080056 -0.34297231 2.54820272 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.193899 -10.326100 -10.203932 -10.193676 -10.169703 -10.148020 -1.065749 -0.836716 -0.741137 -0.676954 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.619555 -0.547500 -0.492086 -0.488374 -0.449777 -0.428472 -0.419229 -0.408393 -0.400254 -0.358551 21.1 22.1 23.1 24.1 25.1 -0.354475 -0.273986 -0.232522 -0.068876 0.003215 HOMO 23.1 -0.232522 = -6.3273eV LUMO 24.1 -0.068876 = -1.8742eV LUMO-HOMO 0.163646 = 4.4530eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.81 500 610 700 900 950 970 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 8.93 1000 520 1800 9001 700 2100 BASIS MCVARS GRID CHANGE-E GEOM RKS PROGRAMS * TOTAL KS INT EMBED CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 1624.64 70.56 39.75 0.27 1209.73 49.64 38.12 38.16 62.86 76.79 38.37 REAL TIME * 1911.04 SEC DISK USED * 5.53 GB SF USED * 526.27 MB GA USED * 1.71 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(2) = -270.35660917 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Pipek-Mezey localisation finished (npass= 6 nrot= 74 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 14 nrot= 1509 Thresh= 0.10D-11 CPU= 0.01 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 1 nrot= 0 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Mulliken population on active atoms 1- 10 1.999995 2.000066 1.996810 0.003054 0.001523 0.000017 2.000114 2.015482 0.001624 0.007408 11- 20 0.015088 2.039724 0.001628 1.998323 1.132556 0.001910 1.997290 0.007047 1.995415 0.000830 21- 23 0.015273 0.021301 1.998671 Total population of LMOs on active atoms = 21.2511 Atoms in active region: C4 H8 C5 O1 MOs in active region: 15.1 19.1 3.1 17.1 14.1 23.1 1.1 2.1 7.1 8.1 12.1 Total number of electrons: 46.0000 Number of frozen electrons: 24.0000 Number of active electrons: 22.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Writing new orbitals to dump 5100.2 Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms = 99 Number of functions on enviorment atoms =135 Mulliken net orbital population of ALL AOs = 10.82591 Mulliken net orbital population of active AOs = 0.26241 Mulliken net orbital population on environment AOs =10.56350 ######################################################### Doing the large basis perturbative correction: Denkeep = 0.0000000 ######################################################### Functions on active atoms 1- 20 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 21- 40 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 41- 60 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 61- 80 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 81- 99 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Keeping basis centres : 1 [C] 2 [H] 3 [H] 4 [H] 5 [C] 6 [H] 7 [H] 8 [C] 9 [H] 10 [H] 11 [C] 12 [H] 13 [C] 14 [O] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Number of functions is being trimmed from 234 to 234 Full orthogonality measure -8.5099992163121352E-016 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Method before DFT isRKS Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51464 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.2 Created sensible starting orbitals Active obital eigenvalues 1- 10 -19.193899 -10.326100 -10.203930 -1.065636 -0.745954 -0.590283 -0.493628 -0.433724 -0.419934 -0.373230 11- 20 -0.245618 -0.068876 0.003215 0.028671 0.036156 0.057791 0.084459 0.088930 0.113605 0.121635 21- 30 0.124688 0.144224 0.146499 0.164685 0.192283 0.195270 0.218930 0.228204 0.259391 0.261908 31- 40 0.267787 0.288342 0.294743 0.303314 0.308277 0.347162 0.379646 0.391023 0.392415 0.396891 41- 50 0.411886 0.429088 0.437128 0.448298 0.454193 0.473981 0.477458 0.501582 0.509979 0.542655 51- 60 0.546609 0.558599 0.587695 0.595435 0.615649 0.621039 0.642958 0.695505 0.718301 0.788562 61- 70 0.799812 0.822525 0.838830 0.862383 0.868999 0.899363 0.914303 0.953646 0.965798 0.971539 71- 80 1.021552 1.071241 1.080884 1.095846 1.102088 1.114587 1.118584 1.152078 1.180948 1.233439 81- 90 1.254487 1.348299 1.383348 1.386126 1.439390 1.453862 1.494193 1.519585 1.537862 1.539816 91-100 1.544185 1.552290 1.565696 1.570705 1.581587 1.592664 1.649482 1.670243 1.701711 1.783847 101-110 1.814526 1.826941 1.879736 1.888038 1.919875 1.920949 1.950445 1.968033 1.997378 2.022358 111-120 2.065333 2.153138 2.181654 2.182868 2.198467 2.228404 2.259792 2.305258 2.331432 2.339480 121-130 2.347383 2.378434 2.430911 2.461969 2.463910 2.495764 2.546206 2.557053 2.561319 2.597157 131-140 2.631337 2.633447 2.658739 2.671387 2.672461 2.684221 2.690932 2.705528 2.763242 2.796403 141-150 2.808189 2.841935 2.849589 2.876383 2.883284 2.886109 2.954652 2.962821 2.973030 3.019391 151-160 3.021136 3.030137 3.037758 3.076207 3.102688 3.136318 3.152681 3.166774 3.205464 3.212276 161-170 3.228384 3.247502 3.257588 3.336954 3.393656 3.399088 3.442943 3.454819 3.459777 3.491264 171-180 3.514577 3.530564 3.537276 3.544724 3.593407 3.599920 3.646423 3.660400 3.745167 3.798662 181-190 3.803819 3.875948 3.944385 3.990472 4.010225 4.032365 4.095390 4.158109 4.204787 4.262036 191-200 4.297963 4.376261 4.420718 4.432612 4.510911 4.525537 4.582678 4.591499 4.697523 4.749921 201-210 4.877943 4.913215 5.074392 5.112347 5.113990 5.307867 5.406589 5.422682 6.248446 6.251710 211-220 6.255337 6.265156 6.308702 6.769696 6.793563 6.982326 22.375784 22.459840 22.540837 22.826738 221-230 22.999567 43.803618************************************************************************************************ 231-234************************************************ Trimmed basis set is: Basis set: RE-BASIS Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag sucessfully set Writing new orbitals to dump 5100.2 Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -2.749929456 14 O1 8.00 0.000000000 0.000000000 -5.127960812 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 2.749929456 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.455200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 48.39328078 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.107E-03 0.144E-03 0.296E-03 0.379E-03 0.447E-03 0.536E-03 0.104E-02 0.119E-02 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ekern(old,new): -64.118452323110006 48.393280777855594 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 systems For open shell systems the priority is maintaining the corect occupations Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 12.21 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 4 2 0.44 8000 8001 PROGRAMS * TOTAL EMBED KS INT EMBED CCSD(T) HF KS INT EMBED KS CPU TIMES * 1690.81 66.14 70.56 39.75 0.27 1209.73 49.64 38.12 38.16 62.86 76.79 REAL TIME * 1979.32 SEC DISK USED * 5.53 GB SF USED * 526.27 MB GA USED * 1.71 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -2.749929456 14 O1 8.00 0.000000000 0.000000000 -5.127960812 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 2.749929456 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.455200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 48.39328078 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.107E-03 0.144E-03 0.296E-03 0.379E-03 0.447E-03 0.536E-03 0.104E-02 0.119E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1123.549 MB (compressed) written to integral file ( 35.2%) Node minimum: 561.250 MB, node maximum: 562.299 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 399526988. AND WROTE 138292283. INTEGRALS IN 401 RECORDS. CPU TIME: 13.01 SEC, REAL TIME: 18.24 SEC SORT2 READ 276996692. AND WROTE 378001260. INTEGRALS IN 4282 RECORDS. CPU TIME: 5.21 SEC, REAL TIME: 11.66 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 12.21 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT EMBED KS INT EMBED CCSD(T) HF KS INT EMBED CPU TIMES * 1734.58 43.76 66.14 70.56 39.75 0.27 1209.73 49.64 38.12 38.16 62.86 REAL TIME * 2036.52 SEC DISK USED * 5.53 GB SF USED * 526.27 MB GA USED * 1.71 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51464 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 1.2 190390 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: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/canonical (state 1.0) Initial occupancy: 11 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.35660820 245.160293 0.90992 0.79726 -0.96930 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51464 points in CPU time 0.9 Computed new grid on record 1800.1 in CPU time 0.1 2 0.000D+00 0.254D-04 -270.35660051 245.195715 0.90987 0.79722 -0.95232 1 diag 3 0.243D-04 0.697D-04 -270.35660937 245.171483 0.90987 0.79722 -0.96517 2 diag 4 0.179D-04 0.356D-05 -270.35660939 245.171256 0.90986 0.79721 -0.96444 3 diag 5 0.116D-05 0.774D-06 -270.35660939 245.169988 0.90988 0.79723 -0.96520 0 orth Final occupancy: 11 !RKS STATE 1.1 Energy -270.356609388094 Nuclear energy -64.11845232 One-electron energy -312.75958017 Two-electron energy 122.58499419 Projector correction 0.3519E-07 SCF exchange energy -19.01040195 Factor= 0.2000 Density functional -16.06357111 B88=-19.19932781 DIRAC=-17.25337803 LYP= -0.72311684 VWN5= -1.44242214 Virial quotient -1.77755181 !RKS STATE 1.1 Dipole moment 0.90987992 0.79722558 -0.96519501 Dipole moment /Debye 2.31253262 2.02621260 -2.45312033 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.194605 -10.325979 -10.203920 -1.065906 -0.745901 -0.590263 -0.493865 -0.433821 -0.420133 -0.373291 11.1 12.1 13.1 -0.245666 -0.068937 0.003195 HOMO 11.1 -0.245666 = -6.6849eV LUMO 12.1 -0.068937 = -1.8759eV LUMO-HOMO 0.176729 = 4.8090eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 11 13.42 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 RKS PROGRAMS * TOTAL KS INT EMBED KS INT EMBED CCSD(T) HF KS INT CPU TIMES * 1771.15 36.57 43.76 66.14 70.56 39.75 0.27 1209.73 49.64 38.12 38.16 REAL TIME * 2079.00 SEC DISK USED * 5.53 GB SF USED * 526.27 MB GA USED * 1.71 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(2) = -270.35660939 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.50135984 214.753345 0.90988 0.79723 -0.96520 0 start 2 0.000D+00 0.469D-02 -269.52818733 213.515178 0.87453 0.76631 -0.78098 1 diag 3 0.210D-02 0.919D-03 -269.52988376 213.848891 0.87282 0.76479 -0.78487 2 diag 4 0.482D-03 0.483D-03 -269.53044572 213.886288 0.87225 0.76428 -0.73759 3 diag 5 0.178D-03 0.210D-03 -269.53054949 213.810758 0.87174 0.76385 -0.75467 4 diag 6 0.686D-04 0.520D-04 -269.53056636 213.837143 0.87172 0.76383 -0.74554 5 diag 7 0.394D-04 0.187D-04 -269.53056810 213.835532 0.87187 0.76396 -0.74682 6 diag 8 0.124D-04 0.701D-05 -269.53056858 213.835390 0.87187 0.76397 -0.74535 7 orth 9 0.759D-05 0.348D-05 -269.53056869 213.835947 0.87191 0.76399 -0.74496 8 diag 10 0.364D-05 0.964D-06 -269.53056870 213.835951 0.87191 0.76400 -0.74483 9 diag 11 0.112D-05 0.235D-06 -269.53056870 213.835976 0.87191 0.76400 -0.74483 0 orth Final occupancy: 11 !RHF STATE 1.1 Energy -269.530568699120 Nuclear energy -64.11845232 One-electron energy -312.33010443 Two-electron energy 106.91798801 Projector correction 0.4297E-07 Virial quotient -1.77751414 !RHF STATE 1.1 Dipole moment 0.87191021 0.76399736 -0.74482997 Dipole moment /Debye 2.21602954 1.94176040 -1.89304495 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.624991 -11.419596 -11.266611 -1.403903 -1.005121 -0.791112 -0.681941 -0.598606 -0.585319 -0.514955 11.1 12.1 13.1 -0.354910 0.077286 0.092277 HOMO 11.1 -0.354910 = -9.6576eV LUMO 12.1 0.077286 = 2.1031eV LUMO-HOMO 0.432196 = 11.7607eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 12 15.72 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL HF KS INT EMBED KS INT EMBED CCSD(T) HF KS CPU TIMES * 1829.65 58.49 36.57 43.76 66.14 70.56 39.75 0.27 1209.73 49.64 38.12 REAL TIME * 2141.80 SEC DISK USED * 5.53 GB SF USED * 526.27 MB GA USED * 1.71 MB (max) 1.71 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 3 ( 3 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 223 ( 223 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1784 Number of doubly external CSFs: 1592220 Total number of CSFs: 1594005 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.78 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 121.32 Mwords without degradation in triples Integral transformation finished. Total CPU: 59.34 sec, npass= 1 Memory used: 62.42 MW Reference energy: -269.53056874 MP2 singlet pair energy: -0.34306766 MP2 triplet pair energy: -0.20749445 MP2 correlation energy: -0.55056211 MP2 total energy: -270.08113084 SCS-MP2 correlation energy: -0.54078885 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -270.07135758 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.17794911 -0.55763262 -270.08820136 -0.00707051 0.01738820 0.87D-02 0.53D-02 1 1 116.34 63.37 2 1.19404397 -0.55602405 -270.08659279 0.00160857 -0.01723816 0.21D-03 0.85D-03 2 2 173.55 63.94 3 1.20390461 -0.55663171 -270.08720045 -0.00060766 -0.00377592 0.20D-03 0.74D-04 3 3 231.91 63.90 4 1.20836732 -0.55630723 -270.08687596 0.00032449 -0.00151309 0.18D-04 0.11D-04 4 4 287.31 62.17 5 1.21042885 -0.55625820 -270.08682693 0.00004903 -0.00046664 0.17D-05 0.11D-05 5 5 328.44 58.45 6 1.21082403 -0.55622833 -270.08679707 0.00002987 -0.00004608 0.35D-06 0.13D-06 6 6 386.82 59.25 7 1.21093487 -0.55621851 -270.08678725 0.00000982 -0.00001202 0.54D-07 0.26D-07 6 2 445.30 59.74 8 1.21093960 -0.55621986 -270.08678860 -0.00000135 0.00000324 0.11D-07 0.37D-08 6 1 504.16 59.80 9 1.21094222 -0.55621970 -270.08678844 0.00000016 0.00000088 0.26D-08 0.60D-09 6 3 563.09 59.88 10 1.21094211 -0.55622015 -270.08678889 -0.00000045 -0.00000004 0.46D-09 0.18D-09 6 4 621.96 59.95 Norm of t1 vector: 0.12316166 S-energy: 0.00000088 T1 diagnostic: 0.02177211 D1 diagnostic: 0.06288438 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) 6 1 2 0.05404069 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 6 6 1 1 2 2 -0.05704425 8 8 1 1 7 7 -0.05933431 Total CPU time for triples: 685.45 sec RESULTS ======= Reference energy -269.530568738152 CCSD singlet pair energy -0.378089891904 CCSD triplet pair energy -0.178131142801 CCSD correlation energy -0.556220154187 Triples (T) contribution -0.030307064071 Total correlation energy -0.586527218258 CCSD total energy -270.086788892339 CCSD[T] energy -270.119948643413 CCSD-T energy -270.116135143442 !CCSD(T) total energy -270.117095956410 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 59.94 3.05 62.99 78.36 CCSD iterations 562.09 12.37 574.46 599.54 Triples 685.45 2.08 687.53 772.69 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 4731140 Max. memory used in ccsd: 6083248 Max. memory used in cckext: 4396441 (10 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 390.53 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 12 15.72 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) HF CPU TIMES * 3137.48 1307.83 58.49 36.57 43.76 66.14 70.56 39.75 0.27 1209.73 49.64 REAL TIME * 3593.08 SEC DISK USED * 5.53 GB SF USED * 526.27 MB GA USED * 1.71 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING FINAL(2) = -270.11709596 AU SETTING CORRECT(2) = 2.16513115D-07 AU SETTING FINAL_CORRECT(2) = -270.11709574 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 390.56 500 610 900 970 1000 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1800 1380 700 H0 H01 SMH MOLCAS OPER GRID JKOP GEOM 2 5 14.55 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) CPU TIMES * 3137.77 0.29 1307.83 58.49 36.57 43.76 66.14 70.56 39.75 0.27 1209.73 REAL TIME * 3593.44 SEC DISK USED * 5.54 GB SF USED * 526.27 MB GA USED * 1.71 MB (max) 1.71 MB (current) ********************************************************************************************************************************** DO I = 3.00000000 SETTING BASIS = TZVP SETTING X = -1.50520000 SETTING Y = -2.76360000 ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 10 Library entry O P def2-TZVP selected for orbital group 10 Library entry O D def2-TZVP selected for orbital group 10 Library entry O F def2-TZVP selected for orbital group 10 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 -4.879601666 -4.277060601 1.824763010 2 H1 1.00 -3.882153195 -5.598151128 2.985939242 3 H2 1.00 -6.058643369 -3.115090684 2.985880660 4 H3 1.00 -6.023675877 -5.279915579 0.492887816 5 C2 6.00 -2.971626456 -2.604690776 0.399297240 6 H4 1.00 -3.969074927 -1.283577573 -0.761854425 7 H5 1.00 -1.792607430 -3.766658803 -0.761848756 8 C3 6.00 -1.324979583 -1.161370874 2.316199516 9 H6 1.00 -2.503998609 0.000593374 3.477347403 10 H7 1.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -2.844415763 14 O1 8.00 0.000000000 0.000000000 -5.222447118 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 2.844415763 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.505200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 46 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 32 ( 32A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 213.15075372 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.140E-03 0.168E-03 0.353E-03 0.386E-03 0.463E-03 0.544E-03 0.105E-02 0.119E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1114.898 MB (compressed) written to integral file ( 34.9%) Node minimum: 347.603 MB, node maximum: 767.295 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 399013743. AND WROTE 137274959. INTEGRALS IN 401 RECORDS. CPU TIME: 11.89 SEC, REAL TIME: 24.90 SEC SORT2 READ 274962864. AND WROTE 378001260. INTEGRALS IN 5854 RECORDS. CPU TIME: 4.95 SEC, REAL TIME: 13.19 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.81 500 610 700 900 950 970 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 5 14.55 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL INT EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CPU TIMES * 3171.76 33.98 0.29 1307.83 58.49 36.57 43.76 66.14 70.56 39.75 0.27 REAL TIME * 3658.88 SEC DISK USED * 5.59 GB SF USED * 526.27 MB GA USED * 1.71 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51472 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 1.1 190390 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: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 23 Molecular orbital dump at record 2100.2 Initial occupancy: 23 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.08590777 681.056787 -0.02217 -0.01956 0.25674 0 start 2 0.000D+00 0.722D-02 -268.60587677 656.762523 -1.82995 -1.60419 8.82936 1 diag 3 0.122D-01 0.180D-01 -270.19995782 662.944267 -0.10071 -0.08845 -1.69225 2 diag 4 0.111D-01 0.546D-02 -270.31960066 667.757656 -0.04365 -0.03843 1.42739 3 diag 5 0.362D-02 0.239D-02 -270.33818288 669.062158 -0.14306 -0.12553 1.02310 4 diag 6 0.116D-02 0.900D-03 -270.34161031 668.356841 -0.17561 -0.15408 0.97728 5 diag 7 0.417D-03 0.229D-03 -270.34182634 668.376086 -0.15164 -0.13306 0.96930 6 diag 8 0.116D-03 0.705D-04 -270.34185193 668.390225 -0.15128 -0.13275 0.94336 7 diag 9 0.368D-04 0.107D-04 -270.34185243 668.396570 -0.15222 -0.13358 0.94191 8 diag 10 0.887D-05 0.696D-05 -270.34185211 668.394380 -0.15168 -0.13310 0.94536 0 orth Final occupancy: 23 !RKS STATE 1.1 Energy -270.341852113867 Nuclear energy 213.15075372 One-electron energy -786.61577144 Two-electron energy 334.19719005 SCF exchange energy -36.79976142 Factor= 0.2000 Density functional -31.07402444 B88=-36.97295454 DIRAC=-33.28146058 LYP= -1.52094485 VWN5= -2.94218418 Virial quotient -1.00557944 !RKS STATE 1.1 Dipole moment -0.15167636 -0.13309674 0.94535535 Dipole moment /Debye -0.38549759 -0.33827600 2.40269624 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.199528 -10.333940 -10.209260 -10.192478 -10.169054 -10.147622 -1.070233 -0.834248 -0.737399 -0.670346 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.618590 -0.549077 -0.491083 -0.488204 -0.447946 -0.428501 -0.421152 -0.408287 -0.403383 -0.358206 21.1 22.1 23.1 24.1 25.1 -0.353962 -0.272752 -0.228716 -0.071800 -0.006324 HOMO 23.1 -0.228716 = -6.2237eV LUMO 24.1 -0.071800 = -1.9538eV LUMO-HOMO 0.156916 = 4.2699eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.81 500 610 700 900 950 970 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 16.13 1000 520 1800 9001 700 2100 BASIS MCVARS GRID CHANGE-E GEOM RKS PROGRAMS * TOTAL KS INT EMBED CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 3248.74 76.97 33.98 0.29 1307.83 58.49 36.57 43.76 66.14 70.56 39.75 REAL TIME * 3749.56 SEC DISK USED * 5.59 GB SF USED * 526.27 MB GA USED * 1.71 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(3) = -270.34185211 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Pipek-Mezey localisation finished (npass= 6 nrot= 72 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 14 nrot= 1630 Thresh= 0.10D-11 CPU= 0.01 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 1 nrot= 0 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Mulliken population on active atoms 1- 10 1.999996 2.000067 1.996955 0.003003 0.001506 0.000016 2.000090 0.006754 0.001595 2.014269 11- 20 0.015351 2.043274 0.001599 1.998307 0.019809 0.001837 1.997343 0.006401 1.996037 0.001007 21- 23 0.015484 1.124349 1.997692 Total population of LMOs on active atoms = 21.2427 Atoms in active region: C4 H8 C5 O1 MOs in active region: 22.1 19.1 3.1 17.1 23.1 14.1 1.1 2.1 7.1 10.1 12.1 Total number of electrons: 46.0000 Number of frozen electrons: 24.0000 Number of active electrons: 22.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Writing new orbitals to dump 5100.2 Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms = 99 Number of functions on enviorment atoms =135 Mulliken net orbital population of ALL AOs = 10.78777 Mulliken net orbital population of active AOs = 0.26314 Mulliken net orbital population on environment AOs =10.52464 ######################################################### Doing the large basis perturbative correction: Denkeep = 0.0000000 ######################################################### Functions on active atoms 1- 20 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 21- 40 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 41- 60 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 61- 80 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 81- 99 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Keeping basis centres : 1 [C] 2 [H] 3 [H] 4 [H] 5 [C] 6 [H] 7 [H] 8 [C] 9 [H] 10 [H] 11 [C] 12 [H] 13 [C] 14 [O] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Number of functions is being trimmed from 234 to 234 Full orthogonality measure -4.2069157614825553E-016 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Method before DFT isRKS Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51472 points in CPU time 0.9 Computed new grid on record 1800.1 in CPU time 0.2 Created sensible starting orbitals Active obital eigenvalues 1- 10 -19.199528 -10.333940 -10.209259 -1.070140 -0.736815 -0.588395 -0.494693 -0.432858 -0.422159 -0.375330 11- 20 -0.242131 -0.071800 -0.006324 0.023977 0.030493 0.058350 0.084493 0.087784 0.113260 0.120112 21- 30 0.125008 0.143114 0.147122 0.161318 0.190833 0.195180 0.219445 0.223861 0.260089 0.260154 31- 40 0.265120 0.289058 0.293636 0.303977 0.305738 0.344890 0.379113 0.390635 0.391066 0.396819 41- 50 0.412197 0.429959 0.437593 0.448656 0.454455 0.474210 0.477941 0.501456 0.511244 0.540215 51- 60 0.543981 0.554280 0.584648 0.595265 0.605805 0.611690 0.634428 0.692823 0.712930 0.785318 61- 70 0.799331 0.817024 0.831909 0.860492 0.868151 0.894059 0.911558 0.949548 0.962886 0.966108 71- 80 1.018059 1.071163 1.075978 1.092682 1.100200 1.118813 1.121960 1.153961 1.181460 1.224752 81- 90 1.250936 1.335724 1.379623 1.383233 1.433839 1.453738 1.492867 1.521700 1.537024 1.538051 91-100 1.544319 1.548257 1.557679 1.561650 1.580203 1.592655 1.639811 1.661392 1.701510 1.784566 101-110 1.814236 1.823412 1.874268 1.886666 1.919640 1.919682 1.947584 1.967064 1.979435 2.010399 111-120 2.059203 2.143901 2.164018 2.181049 2.186143 2.221320 2.249255 2.293828 2.326935 2.339576 121-130 2.346825 2.378114 2.428137 2.460921 2.463979 2.495846 2.543196 2.557364 2.562488 2.595171 131-140 2.628150 2.637250 2.654354 2.669103 2.674102 2.679626 2.692380 2.694491 2.760127 2.792493 141-150 2.793005 2.834432 2.842103 2.877882 2.879933 2.880883 2.951185 2.955830 2.965246 3.008985 151-160 3.025081 3.027276 3.039997 3.064691 3.099279 3.130318 3.141349 3.161257 3.202064 3.208492 161-170 3.224616 3.242858 3.252142 3.316355 3.368100 3.397266 3.433391 3.446815 3.447815 3.476414 171-180 3.498121 3.528499 3.536717 3.544409 3.585074 3.595892 3.636703 3.637334 3.714283 3.796524 181-190 3.798838 3.873884 3.942907 3.988356 4.003214 4.036353 4.056174 4.149829 4.199839 4.247892 191-200 4.271777 4.343060 4.409018 4.417719 4.491126 4.509020 4.556943 4.588216 4.688477 4.736617 201-210 4.866055 4.909705 5.058761 5.107569 5.108963 5.317032 5.392198 5.405201 6.215196 6.240788 211-220 6.243524 6.249125 6.273261 6.759229 6.781848 6.968881 22.375226 22.446565 22.527375 22.786188 221-230 22.976077 43.783268************************************************************************************************ 231-234************************************************ Trimmed basis set is: Basis set: RE-BASIS Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag sucessfully set Writing new orbitals to dump 5100.2 Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -2.844415763 14 O1 8.00 0.000000000 0.000000000 -5.222447118 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 2.844415763 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.505200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 47.74300859 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.140E-03 0.168E-03 0.353E-03 0.386E-03 0.463E-03 0.544E-03 0.105E-02 0.119E-02 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ekern(old,new): -64.807150686538606 47.743008593524706 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 systems For open shell systems the priority is maintaining the corect occupations Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 19.41 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 4 2 0.44 8000 8001 PROGRAMS * TOTAL EMBED KS INT EMBED CCSD(T) HF KS INT EMBED KS CPU TIMES * 3309.72 60.97 76.97 33.98 0.29 1307.83 58.49 36.57 43.76 66.14 70.56 REAL TIME * 3837.86 SEC DISK USED * 5.59 GB SF USED * 526.27 MB GA USED * 1.71 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -2.844415763 14 O1 8.00 0.000000000 0.000000000 -5.222447118 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 2.844415763 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.505200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 47.74300859 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.140E-03 0.168E-03 0.353E-03 0.386E-03 0.463E-03 0.544E-03 0.105E-02 0.119E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1114.636 MB (compressed) written to integral file ( 34.9%) Node minimum: 415.498 MB, node maximum: 699.138 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 399013743. AND WROTE 137274959. INTEGRALS IN 401 RECORDS. CPU TIME: 12.27 SEC, REAL TIME: 25.45 SEC SORT2 READ 274962864. AND WROTE 378001260. INTEGRALS IN 5334 RECORDS. CPU TIME: 4.97 SEC, REAL TIME: 13.50 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 19.41 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT EMBED KS INT EMBED CCSD(T) HF KS INT EMBED CPU TIMES * 3345.88 36.16 60.97 76.97 33.98 0.29 1307.83 58.49 36.57 43.76 66.14 REAL TIME * 3905.67 SEC DISK USED * 5.59 GB SF USED * 526.27 MB GA USED * 1.71 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51472 points in CPU time 0.9 Computed new grid on record 1800.1 in CPU time 1.1 190390 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: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/canonical (state 1.0) Initial occupancy: 11 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.34185073 243.683996 0.91157 0.79870 -1.03400 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51472 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.318D-04 -270.34184085 243.721574 0.91167 0.79879 -1.02083 1 diag 3 0.260D-04 0.808D-04 -270.34185243 243.695988 0.91157 0.79870 -1.03191 2 diag 4 0.192D-04 0.750D-05 -270.34185257 243.696951 0.91154 0.79867 -1.02991 3 diag 5 0.243D-05 0.147D-05 -270.34185254 243.694187 0.91157 0.79870 -1.03149 0 orth Final occupancy: 11 !RKS STATE 1.1 Energy -270.341852538384 Nuclear energy -64.80715069 One-electron energy -311.33883499 Two-electron energy 121.84709360 Projector correction 0.2998E-07 SCF exchange energy -18.98113951 Factor= 0.2000 Density functional -16.04296049 B88=-19.17568959 DIRAC=-17.22828616 LYP= -0.72152496 VWN5= -1.44087303 Virial quotient -1.77840939 !RKS STATE 1.1 Dipole moment 0.91157409 0.79870092 -1.03148648 Dipole moment /Debye 2.31683847 2.02996228 -2.62160540 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.200414 -10.333692 -10.209465 -1.070452 -0.736803 -0.588424 -0.494969 -0.433012 -0.422399 -0.375420 11.1 12.1 13.1 -0.242226 -0.071867 -0.006364 HOMO 11.1 -0.242226 = -6.5913eV LUMO 12.1 -0.071867 = -1.9556eV LUMO-HOMO 0.170359 = 4.6357eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 11 20.62 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 RKS PROGRAMS * TOTAL KS INT EMBED KS INT EMBED CCSD(T) HF KS INT CPU TIMES * 3382.34 36.46 36.16 60.97 76.97 33.98 0.29 1307.83 58.49 36.57 43.76 REAL TIME * 3948.74 SEC DISK USED * 5.59 GB SF USED * 526.27 MB GA USED * 1.71 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(3) = -270.34185254 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.48380366 213.324364 0.91157 0.79870 -1.03149 0 start 2 0.000D+00 0.470D-02 -269.51101223 212.063868 0.87592 0.76751 -0.85006 1 diag 3 0.197D-02 0.931D-03 -269.51273123 212.386305 0.87404 0.76584 -0.85644 2 diag 4 0.474D-03 0.498D-03 -269.51332151 212.434320 0.87362 0.76547 -0.80778 3 diag 5 0.176D-03 0.215D-03 -269.51342707 212.355674 0.87310 0.76502 -0.82603 4 diag 6 0.684D-04 0.520D-04 -269.51344244 212.380763 0.87306 0.76499 -0.81747 5 diag 7 0.383D-04 0.177D-04 -269.51344379 212.378961 0.87322 0.76513 -0.81928 6 diag 8 0.104D-04 0.649D-05 -269.51344417 212.378754 0.87322 0.76513 -0.81804 7 orth 9 0.622D-05 0.309D-05 -269.51344425 212.379227 0.87324 0.76515 -0.81772 8 diag 10 0.309D-05 0.981D-06 -269.51344425 212.379183 0.87324 0.76515 -0.81769 0 orth Final occupancy: 11 !RHF STATE 1.1 Energy -269.513444254314 Nuclear energy -64.80715069 One-electron energy -310.89588524 Two-electron energy 106.18959163 Projector correction 0.4330E-07 Virial quotient -1.77853571 !RHF STATE 1.1 Dipole moment 0.87324444 0.76515142 -0.81769041 Dipole moment /Debye 2.21942060 1.94469355 -2.07822560 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.631574 -11.429174 -11.273174 -1.409225 -0.992389 -0.790439 -0.680575 -0.600705 -0.584262 -0.518628 11.1 12.1 13.1 -0.348207 0.077697 0.090333 HOMO 11.1 -0.348207 = -9.4752eV LUMO 12.1 0.077697 = 2.1142eV LUMO-HOMO 0.425904 = 11.5894eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 12 22.93 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL HF KS INT EMBED KS INT EMBED CCSD(T) HF KS CPU TIMES * 3434.80 52.45 36.46 36.16 60.97 76.97 33.98 0.29 1307.83 58.49 36.57 REAL TIME * 4005.84 SEC DISK USED * 5.59 GB SF USED * 526.27 MB GA USED * 1.71 MB (max) 1.71 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 3 ( 3 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 223 ( 223 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1784 Number of doubly external CSFs: 1592220 Total number of CSFs: 1594005 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.78 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 121.32 Mwords without degradation in triples Integral transformation finished. Total CPU: 60.89 sec, npass= 1 Memory used: 62.42 MW Reference energy: -269.51344430 MP2 singlet pair energy: -0.34512494 MP2 triplet pair energy: -0.20822119 MP2 correlation energy: -0.55334614 MP2 total energy: -270.06679044 SCS-MP2 correlation energy: -0.54370979 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -270.05715408 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.18131693 -0.56006885 -270.07351315 -0.00672271 0.01859369 0.91D-02 0.55D-02 1 1 117.90 61.23 2 1.19807579 -0.55835145 -270.07179575 0.00171739 -0.01772067 0.23D-03 0.90D-03 2 2 169.37 60.22 3 1.20854356 -0.55900260 -270.07244690 -0.00065115 -0.00394816 0.21D-03 0.84D-04 3 3 210.68 54.46 4 1.21336210 -0.55866625 -270.07211055 0.00033635 -0.00160484 0.20D-04 0.12D-04 4 4 268.50 56.48 5 1.21558966 -0.55861985 -270.07206415 0.00004640 -0.00049854 0.17D-05 0.14D-05 5 5 326.15 57.82 6 1.21602590 -0.55859159 -270.07203589 0.00002826 -0.00005195 0.48D-06 0.15D-06 6 6 384.97 58.77 7 1.21615264 -0.55858226 -270.07202655 0.00000933 -0.00001460 0.91D-07 0.33D-07 6 2 442.56 59.38 8 1.21616008 -0.55858474 -270.07202904 -0.00000248 0.00000287 0.20D-07 0.55D-08 6 1 501.25 59.90 9 1.21616419 -0.55858506 -270.07202936 -0.00000033 0.00000060 0.47D-08 0.91D-09 6 3 558.30 59.96 10 1.21616444 -0.55858592 -270.07203022 -0.00000085 -0.00000021 0.62D-09 0.28D-09 6 4 597.78 57.99 Norm of t1 vector: 0.12553054 S-energy: 0.00000070 T1 diagnostic: 0.02219087 D1 diagnostic: 0.06317878 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) 6 1 2 0.05500277 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 6 6 1 1 2 2 -0.06119431 8 8 1 1 4 4 -0.05277658 8 8 1 1 4 7 -0.05413542 8 8 1 1 7 4 -0.05413542 8 8 1 1 7 7 -0.05620280 Total CPU time for triples: 630.95 sec RESULTS ======= Reference energy -269.513444298966 CCSD singlet pair energy -0.380650303111 CCSD triplet pair energy -0.177936318291 CCSD correlation energy -0.558585917467 Triples (T) contribution -0.031089866555 Total correlation energy -0.589675784023 CCSD total energy -270.072030216433 CCSD[T] energy -270.106090396051 CCSD-T energy -270.102121460765 !CCSD(T) total energy -270.103120082989 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 61.55 3.15 64.70 83.83 CCSD iterations 536.29 10.27 546.56 579.96 Triples 630.95 4.53 635.48 635.84 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 4731140 Max. memory used in ccsd: 6083248 Max. memory used in cckext: 4396441 (10 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 390.53 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 12 22.93 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) HF CPU TIMES * 4663.94 1229.13 52.45 36.46 36.16 60.97 76.97 33.98 0.29 1307.83 58.49 REAL TIME * 5306.17 SEC DISK USED * 5.60 GB SF USED * 526.27 MB GA USED * 1.71 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING FINAL(3) = -270.10312008 AU SETTING CORRECT(3) = 4.24517339D-07 AU SETTING FINAL_CORRECT(3) = -270.10311966 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 390.56 500 610 900 970 1000 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1800 1380 700 H0 H01 SMH MOLCAS OPER GRID JKOP GEOM 2 5 21.75 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) CPU TIMES * 4664.23 0.28 1229.13 52.45 36.46 36.16 60.97 76.97 33.98 0.29 1307.83 REAL TIME * 5306.48 SEC DISK USED * 5.60 GB SF USED * 526.27 MB GA USED * 1.71 MB (max) 1.71 MB (current) ********************************************************************************************************************************** DO I = 4.00000000 SETTING BASIS = TZVP SETTING X = -1.55520000 SETTING Y = -2.81360000 ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 10 Library entry O P def2-TZVP selected for orbital group 10 Library entry O D def2-TZVP selected for orbital group 10 Library entry O F def2-TZVP selected for orbital group 10 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 -4.879601666 -4.277060601 1.824763010 2 H1 1.00 -3.882153195 -5.598151128 2.985939242 3 H2 1.00 -6.058643369 -3.115090684 2.985880660 4 H3 1.00 -6.023675877 -5.279915579 0.492887816 5 C2 6.00 -2.971626456 -2.604690776 0.399297240 6 H4 1.00 -3.969074927 -1.283577573 -0.761854425 7 H5 1.00 -1.792607430 -3.766658803 -0.761848756 8 C3 6.00 -1.324979583 -1.161370874 2.316199516 9 H6 1.00 -2.503998609 0.000593374 3.477347403 10 H7 1.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -2.938902069 14 O1 8.00 0.000000000 0.000000000 -5.316933424 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 2.938902069 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.555200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 46 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 32 ( 32A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 212.00926505 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.144E-03 0.243E-03 0.376E-03 0.429E-03 0.489E-03 0.561E-03 0.107E-02 0.120E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1105.723 MB (compressed) written to integral file ( 34.7%) Node minimum: 384.827 MB, node maximum: 720.896 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 398596342. AND WROTE 136257645. INTEGRALS IN 397 RECORDS. CPU TIME: 11.76 SEC, REAL TIME: 19.44 SEC SORT2 READ 272914544. AND WROTE 378001260. INTEGRALS IN 5500 RECORDS. CPU TIME: 5.00 SEC, REAL TIME: 11.51 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.81 500 610 700 900 950 970 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 5 21.75 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL INT EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CPU TIMES * 4698.59 34.35 0.28 1229.13 52.45 36.46 36.16 60.97 76.97 33.98 0.29 REAL TIME * 5364.58 SEC DISK USED * 5.60 GB SF USED * 526.27 MB GA USED * 1.71 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51688 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.3 190390 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: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 23 Molecular orbital dump at record 2100.2 Initial occupancy: 23 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.05709845 678.621490 -0.01478 -0.01299 0.03595 0 start 2 0.000D+00 0.735D-02 -268.03516817 655.657894 -2.39542 -2.09984 10.81756 1 diag 3 0.127D-01 0.199D-01 -270.14122740 660.103130 -0.06799 -0.05968 -2.14255 2 diag 4 0.120D-01 0.627D-02 -270.29945979 665.195137 -0.01478 -0.01302 1.28668 3 diag 5 0.383D-02 0.259D-02 -270.32170806 666.849998 -0.13557 -0.11889 0.98151 4 diag 6 0.132D-02 0.938D-03 -270.32545677 666.008569 -0.17806 -0.15614 0.92052 5 diag 7 0.446D-03 0.257D-03 -270.32572422 666.033194 -0.15023 -0.13174 0.92345 6 diag 8 0.129D-03 0.845D-04 -270.32576123 666.047664 -0.14970 -0.13128 0.89193 7 diag 9 0.425D-04 0.139D-04 -270.32576201 666.054889 -0.15075 -0.13220 0.88904 8 diag 10 0.113D-04 0.910D-05 -270.32576237 666.052278 -0.15063 -0.13209 0.88978 9 orth 11 0.390D-05 0.161D-05 -270.32576234 666.053873 -0.15032 -0.13182 0.89128 0 orth Final occupancy: 23 !RKS STATE 1.1 Energy -270.325762336932 Nuclear energy 212.00926505 One-electron energy -784.30682851 Two-electron energy 333.02693642 SCF exchange energy -36.77228218 Factor= 0.2000 Density functional -31.05513529 B88=-36.95133163 DIRAC=-33.25850652 LYP= -1.51945233 VWN5= -2.94073480 Virial quotient -1.00578226 !RKS STATE 1.1 Dipole moment -0.15032387 -0.13182309 0.89128423 Dipole moment /Debye -0.38206014 -0.33503893 2.26527018 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.205137 -10.340211 -10.214820 -10.190690 -10.168441 -10.147253 -1.074370 -0.832099 -0.734362 -0.663503 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.617704 -0.550956 -0.490079 -0.487292 -0.446386 -0.428725 -0.423335 -0.407875 -0.406073 -0.357788 21.1 22.1 23.1 24.1 25.1 -0.353427 -0.271633 -0.225112 -0.074467 -0.015203 HOMO 23.1 -0.225112 = -6.1256eV LUMO 24.1 -0.074467 = -2.0264eV LUMO-HOMO 0.150645 = 4.0993eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.81 500 610 700 900 950 970 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 23.33 1000 520 1800 9001 700 2100 BASIS MCVARS GRID CHANGE-E GEOM RKS PROGRAMS * TOTAL KS INT EMBED CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 4784.34 85.75 34.35 0.28 1229.13 52.45 36.46 36.16 60.97 76.97 33.98 REAL TIME * 5462.72 SEC DISK USED * 5.60 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 1.72 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(4) = -270.32576234 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Pipek-Mezey localisation finished (npass= 6 nrot= 71 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 15 nrot= 1615 Thresh= 0.10D-11 CPU= 0.01 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 1 nrot= 0 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Mulliken population on active atoms 1- 10 1.999996 2.000066 1.997118 0.002961 0.001487 0.000015 2.000064 0.006107 0.001570 2.046620 11- 20 0.015464 2.013255 0.001571 1.998286 0.018299 1.996560 1.997385 0.005739 0.001765 0.001257 21- 23 0.015523 1.115949 1.996622 Total population of LMOs on active atoms = 21.2337 Atoms in active region: C4 H8 C5 O1 MOs in active region: 22.1 16.1 23.1 3.1 17.1 14.1 1.1 7.1 2.1 12.1 10.1 Total number of electrons: 46.0000 Number of frozen electrons: 24.0000 Number of active electrons: 22.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Writing new orbitals to dump 5100.2 Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms = 99 Number of functions on enviorment atoms =135 Mulliken net orbital population of ALL AOs = 10.76467 Mulliken net orbital population of active AOs = 0.26456 Mulliken net orbital population on environment AOs =10.50011 ######################################################### Doing the large basis perturbative correction: Denkeep = 0.0000000 ######################################################### Functions on active atoms 1- 20 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 21- 40 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 41- 60 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 61- 80 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 81- 99 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Keeping basis centres : 1 [C] 2 [H] 3 [H] 4 [H] 5 [C] 6 [H] 7 [H] 8 [C] 9 [H] 10 [H] 11 [C] 12 [H] 13 [C] 14 [O] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Number of functions is being trimmed from 234 to 234 Full orthogonality measure 1.4747551599719556E-015 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Method before DFT isRKS Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51688 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 0.1 Created sensible starting orbitals Active obital eigenvalues 1- 10 -19.205137 -10.340211 -10.214819 -1.074293 -0.728675 -0.586794 -0.494889 -0.432677 -0.424430 -0.376908 11- 20 -0.238839 -0.074467 -0.015203 0.011446 0.030499 0.058943 0.084684 0.086641 0.112740 0.118813 21- 30 0.125475 0.141801 0.147745 0.158617 0.189848 0.195416 0.219861 0.220251 0.257780 0.260858 31- 40 0.263520 0.289754 0.292824 0.303521 0.304736 0.342787 0.378417 0.389608 0.390172 0.397020 41- 50 0.412512 0.430872 0.438079 0.449028 0.454616 0.474488 0.478443 0.501107 0.512436 0.538104 51- 60 0.539589 0.550497 0.581253 0.587876 0.596823 0.607912 0.630706 0.690295 0.708777 0.781697 61- 70 0.798328 0.811854 0.825713 0.858736 0.866832 0.888730 0.908644 0.945443 0.960635 0.962761 71- 80 1.015294 1.070915 1.071016 1.089780 1.099089 1.119116 1.129117 1.157085 1.181971 1.216498 81- 90 1.246729 1.324675 1.376299 1.380290 1.428505 1.454272 1.491593 1.523269 1.536079 1.536781 91-100 1.541512 1.544387 1.548776 1.556284 1.579714 1.592745 1.630478 1.652494 1.701587 1.785219 101-110 1.814052 1.820235 1.867097 1.886048 1.918325 1.919429 1.933080 1.964531 1.966379 1.998754 111-120 2.053220 2.123203 2.158886 2.172590 2.180491 2.215612 2.238650 2.284257 2.323419 2.339743 121-130 2.346355 2.377985 2.424621 2.460200 2.465871 2.496192 2.539707 2.557606 2.563684 2.593610 131-140 2.625597 2.640207 2.650072 2.662884 2.676214 2.677303 2.682213 2.699032 2.756634 2.777836 141-150 2.786973 2.829360 2.833815 2.877075 2.878246 2.880280 2.947216 2.950324 2.958000 3.000774 151-160 3.025014 3.027940 3.041683 3.051042 3.096379 3.122055 3.133741 3.154258 3.198124 3.203913 161-170 3.220500 3.236615 3.245261 3.296382 3.341646 3.397806 3.420537 3.439035 3.440815 3.458938 171-180 3.488276 3.526281 3.537782 3.544461 3.580274 3.591517 3.618589 3.622615 3.688249 3.791028 181-190 3.799072 3.871507 3.941274 3.985315 3.994569 4.016965 4.040382 4.144440 4.191869 4.231369 191-200 4.242539 4.315987 4.399226 4.399393 4.480403 4.491566 4.540371 4.586692 4.681389 4.726141 201-210 4.855086 4.906420 5.042644 5.103037 5.104192 5.289491 5.379677 5.390582 6.178717 6.221759 211-220 6.237471 6.239515 6.242804 6.749102 6.770299 6.955320 22.374420 22.424791 22.514860 22.745991 221-230 22.965606 43.760218************************************************************************************************ 231-234************************************************ Trimmed basis set is: Basis set: RE-BASIS Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag sucessfully set Writing new orbitals to dump 5100.2 Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -2.938902069 14 O1 8.00 0.000000000 0.000000000 -5.316933424 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 2.938902069 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.555200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 47.12826044 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.144E-03 0.243E-03 0.376E-03 0.429E-03 0.489E-03 0.561E-03 0.107E-02 0.120E-02 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ekern(old,new): -65.461175649900753 47.128260436374561 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 systems For open shell systems the priority is maintaining the corect occupations Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 26.61 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 4 2 0.44 8000 8001 PROGRAMS * TOTAL EMBED KS INT EMBED CCSD(T) HF KS INT EMBED KS CPU TIMES * 4845.26 60.90 85.75 34.35 0.28 1229.13 52.45 36.46 36.16 60.97 76.97 REAL TIME * 5548.50 SEC DISK USED * 5.60 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -2.938902069 14 O1 8.00 0.000000000 0.000000000 -5.316933424 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 2.938902069 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.555200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 47.12826044 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.144E-03 0.243E-03 0.376E-03 0.429E-03 0.489E-03 0.561E-03 0.107E-02 0.120E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1105.723 MB (compressed) written to integral file ( 34.7%) Node minimum: 424.673 MB, node maximum: 681.050 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 398596342. AND WROTE 136257645. INTEGRALS IN 397 RECORDS. CPU TIME: 12.57 SEC, REAL TIME: 23.31 SEC SORT2 READ 272914544. AND WROTE 378001260. INTEGRALS IN 5196 RECORDS. CPU TIME: 5.22 SEC, REAL TIME: 12.56 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 26.61 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT EMBED KS INT EMBED CCSD(T) HF KS INT EMBED CPU TIMES * 4882.76 37.50 60.90 85.75 34.35 0.28 1229.13 52.45 36.46 36.16 60.97 REAL TIME * 5612.63 SEC DISK USED * 5.60 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51688 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.3 190390 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: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/canonical (state 1.0) Initial occupancy: 11 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.32576203 242.294736 0.91341 0.80047 -1.09373 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51688 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.127D-04 -270.32575944 242.312508 0.91343 0.80048 -1.08144 1 diag 3 0.129D-04 0.377D-04 -270.32576237 242.299048 0.91347 0.80052 -1.09055 2 diag 4 0.960D-05 0.499D-06 -270.32576236 242.299086 0.91346 0.80051 -1.09064 3 diag 5 0.158D-06 0.126D-06 -270.32576238 242.299163 0.91344 0.80050 -1.09057 0 orth Final occupancy: 11 !RKS STATE 1.1 Energy -270.325762376983 Nuclear energy -65.46117565 One-electron energy -309.98975162 Two-electron energy 121.14958161 Projector correction 0.3475E-07 SCF exchange energy -18.95434696 Factor= 0.2000 Density functional -16.02441675 B88=-19.15450818 DIRAC=-17.20563862 LYP= -0.72003373 VWN5= -1.43943394 Virial quotient -1.77908250 !RKS STATE 1.1 Dipole moment 0.91344382 0.80049701 -1.09056926 Dipole moment /Debye 2.32159055 2.03452718 -2.77176902 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.205418 -10.340192 -10.214666 -1.074409 -0.728610 -0.586785 -0.494961 -0.432727 -0.424516 -0.376886 11.1 12.1 13.1 -0.238817 -0.074492 -0.015197 HOMO 11.1 -0.238817 = -6.4985eV LUMO 12.1 -0.074492 = -2.0270eV LUMO-HOMO 0.164325 = 4.4715eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 11 27.82 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 RKS PROGRAMS * TOTAL KS INT EMBED KS INT EMBED CCSD(T) HF KS INT CPU TIMES * 4914.96 32.20 37.50 60.90 85.75 34.35 0.28 1229.13 52.45 36.46 36.16 REAL TIME * 5647.04 SEC DISK USED * 5.60 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 1.72 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(4) = -270.32576238 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.46482320 211.972208 0.91344 0.80050 -1.09057 0 start 2 0.000D+00 0.471D-02 -269.49240774 210.686820 0.87760 0.76905 -0.91460 1 diag 3 0.185D-02 0.942D-03 -269.49415688 211.000651 0.87550 0.76716 -0.92238 2 diag 4 0.471D-03 0.511D-03 -269.49477412 211.057103 0.87524 0.76693 -0.87388 3 diag 5 0.174D-03 0.221D-03 -269.49488280 210.975389 0.87469 0.76644 -0.89366 4 diag 6 0.688D-04 0.528D-04 -269.49489731 210.999208 0.87463 0.76638 -0.88603 5 diag 7 0.377D-04 0.168D-04 -269.49489838 210.997043 0.87478 0.76652 -0.88864 6 diag 8 0.890D-05 0.611D-05 -269.49489863 210.996699 0.87477 0.76651 -0.88780 7 orth 9 0.464D-05 0.221D-05 -269.49489866 210.997014 0.87479 0.76653 -0.88771 8 diag 10 0.200D-05 0.785D-06 -269.49489866 210.996987 0.87479 0.76653 -0.88769 0 orth Final occupancy: 11 !RHF STATE 1.1 Energy -269.494898662608 Nuclear energy -65.46117565 One-electron energy -309.53221644 Two-electron energy 105.49849338 Projector correction 0.4607E-07 Virial quotient -1.77937138 !RHF STATE 1.1 Dipole moment 0.87478702 0.76652692 -0.88769470 Dipole moment /Debye 2.22334120 1.94818948 -2.25614708 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.637776 -11.437771 -11.278912 -1.414267 -0.980788 -0.790157 -0.677934 -0.602783 -0.583937 -0.521486 11.1 12.1 13.1 -0.341803 0.078076 0.088290 HOMO 11.1 -0.341803 = -9.3009eV LUMO 12.1 0.078076 = 2.1246eV LUMO-HOMO 0.419880 = 11.4255eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 12 30.13 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL HF KS INT EMBED KS INT EMBED CCSD(T) HF KS CPU TIMES * 4967.56 52.59 32.20 37.50 60.90 85.75 34.35 0.28 1229.13 52.45 36.46 REAL TIME * 5702.81 SEC DISK USED * 5.60 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 1.72 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 3 ( 3 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 223 ( 223 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1784 Number of doubly external CSFs: 1592220 Total number of CSFs: 1594005 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.78 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 121.32 Mwords without degradation in triples Integral transformation finished. Total CPU: 49.36 sec, npass= 1 Memory used: 62.42 MW Reference energy: -269.49489871 MP2 singlet pair energy: -0.34711863 MP2 triplet pair energy: -0.20897620 MP2 correlation energy: -0.55609483 MP2 total energy: -270.05099354 SCS-MP2 correlation energy: -0.54657199 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -270.04147070 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.18469907 -0.56245838 -270.05735709 -0.00636355 0.01982550 0.94D-02 0.58D-02 1 1 95.59 47.29 2 1.20217333 -0.56063982 -270.05553853 0.00181855 -0.01821065 0.26D-03 0.95D-03 2 2 135.03 43.75 3 1.21332519 -0.56134475 -270.05624346 -0.00070493 -0.00412917 0.22D-03 0.95D-04 3 3 174.10 42.47 4 1.21857956 -0.56100105 -270.05589976 0.00034370 -0.00170723 0.23D-04 0.14D-04 4 4 213.74 41.93 5 1.22104312 -0.56095950 -270.05585821 0.00004155 -0.00053888 0.20D-05 0.17D-05 5 5 253.15 41.60 6 1.22155754 -0.56093335 -270.05583206 0.00002615 -0.00006154 0.78D-06 0.20D-06 6 6 294.51 41.87 7 1.22171887 -0.56092472 -270.05582343 0.00000862 -0.00001896 0.17D-06 0.49D-07 6 2 350.56 44.72 8 1.22173644 -0.56092905 -270.05582777 -0.00000433 0.00000198 0.36D-07 0.94D-08 6 1 407.72 46.89 9 1.22174554 -0.56093009 -270.05582881 -0.00000104 0.00000010 0.74D-08 0.14D-08 6 3 464.03 49.37 10 1.22174736 -0.56093145 -270.05583017 -0.00000136 -0.00000042 0.75D-09 0.41D-09 6 4 522.42 50.70 11 1.22174190 -0.56093226 -270.05583097 -0.00000080 0.00000145 0.15D-09 0.82D-10 6 6 580.51 51.84 12 1.22174188 -0.56093245 -270.05583117 -0.00000020 0.00000018 0.17D-10 0.70D-11 6 5 636.74 52.64 Norm of t1 vector: 0.12855746 S-energy: -0.00000062 T1 diagnostic: 0.02272596 D1 diagnostic: 0.06337024 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) 6 1 2 0.05547259 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 6 6 1 1 2 2 -0.06509429 8 8 1 1 4 4 -0.07450447 8 8 1 1 4 7 0.05581814 8 8 1 1 7 4 0.05581814 Total CPU time for triples: 633.34 sec RESULTS ======= Reference energy -269.494898711863 CCSD singlet pair energy -0.383145882436 CCSD triplet pair energy -0.177785955284 CCSD correlation energy -0.560932453545 Triples (T) contribution -0.031897379629 Total correlation energy -0.592829833173 CCSD total energy -270.055831165408 CCSD[T] energy -270.090817883602 CCSD-T energy -270.086693694848 !CCSD(T) total energy -270.087728545036 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 49.88 2.85 52.73 61.15 CCSD iterations 586.91 10.91 597.82 631.76 Triples 633.34 3.60 636.94 639.90 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 4731140 Max. memory used in ccsd: 6083248 Max. memory used in cckext: 4396441 (12 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 390.53 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 12 30.13 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) HF CPU TIMES * 6238.03 1270.47 52.59 32.20 37.50 60.90 85.75 34.35 0.28 1229.13 52.45 REAL TIME * 7036.22 SEC DISK USED * 5.61 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 1.72 MB (current) ********************************************************************************************************************************** SETTING FINAL(4) = -270.08772855 AU SETTING CORRECT(4) = 4.00511340D-08 AU SETTING FINAL_CORRECT(4) = -270.08772850 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 390.56 500 610 900 970 1000 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1800 1380 700 H0 H01 SMH MOLCAS OPER GRID JKOP GEOM 2 5 28.95 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) CPU TIMES * 6238.25 0.21 1270.47 52.59 32.20 37.50 60.90 85.75 34.35 0.28 1229.13 REAL TIME * 7036.45 SEC DISK USED * 5.62 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 1.72 MB (current) ********************************************************************************************************************************** DO I = 5.00000000 SETTING BASIS = TZVP SETTING X = -1.60520000 SETTING Y = -2.86360000 ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 10 Library entry O P def2-TZVP selected for orbital group 10 Library entry O D def2-TZVP selected for orbital group 10 Library entry O F def2-TZVP selected for orbital group 10 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 -4.879601666 -4.277060601 1.824763010 2 H1 1.00 -3.882153195 -5.598151128 2.985939242 3 H2 1.00 -6.058643369 -3.115090684 2.985880660 4 H3 1.00 -6.023675877 -5.279915579 0.492887816 5 C2 6.00 -2.971626456 -2.604690776 0.399297240 6 H4 1.00 -3.969074927 -1.283577573 -0.761854425 7 H5 1.00 -1.792607430 -3.766658803 -0.761848756 8 C3 6.00 -1.324979583 -1.161370874 2.316199516 9 H6 1.00 -2.503998609 0.000593374 3.477347403 10 H7 1.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.033388375 14 O1 8.00 0.000000000 0.000000000 -5.411419730 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.033388375 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.605200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 46 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 32 ( 32A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 210.90834708 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.146E-03 0.326E-03 0.383E-03 0.472E-03 0.543E-03 0.602E-03 0.109E-02 0.120E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1096.548 MB (compressed) written to integral file ( 34.4%) Node minimum: 519.569 MB, node maximum: 576.979 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 398105458. AND WROTE 135247579. INTEGRALS IN 393 RECORDS. CPU TIME: 11.33 SEC, REAL TIME: 16.33 SEC SORT2 READ 270864557. AND WROTE 378001260. INTEGRALS IN 4402 RECORDS. CPU TIME: 5.09 SEC, REAL TIME: 11.43 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.81 500 610 700 900 950 970 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 5 28.95 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL INT EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CPU TIMES * 6274.43 36.17 0.21 1270.47 52.59 32.20 37.50 60.90 85.75 34.35 0.28 REAL TIME * 7085.73 SEC DISK USED * 5.62 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51736 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 1.3 190390 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: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 23 Molecular orbital dump at record 2100.2 Initial occupancy: 23 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.02705242 676.302703 -0.00836 -0.00735 -0.17887 0 start 2 0.000D+00 0.749D-02 -267.51677552 654.478513 -2.78841 -2.44410 12.40857 1 diag 3 0.130D-01 0.213D-01 -270.08816471 657.653140 -0.04516 -0.03964 -2.50770 2 diag 4 0.124D-01 0.687D-02 -270.27999290 662.810400 0.00744 0.00648 1.12219 3 diag 5 0.389D-02 0.270D-02 -270.30452299 664.709043 -0.12821 -0.11238 0.91823 4 diag 6 0.144D-02 0.977D-03 -270.30855892 663.750396 -0.17992 -0.15772 0.86417 5 diag 7 0.471D-03 0.279D-03 -270.30887277 663.776321 -0.14940 -0.13097 0.88062 6 diag 8 0.140D-03 0.954D-04 -270.30892008 663.790341 -0.14880 -0.13044 0.84562 7 diag 9 0.464D-04 0.173D-04 -270.30892125 663.797892 -0.14993 -0.13143 0.84115 8 diag 10 0.135D-04 0.110D-04 -270.30892178 663.795183 -0.14983 -0.13134 0.84158 9 orth 11 0.463D-05 0.182D-05 -270.30892175 663.796754 -0.14948 -0.13104 0.84306 0 orth Final occupancy: 23 !RKS STATE 1.1 Energy -270.308921748622 Nuclear energy 210.90834708 One-electron energy -782.07746426 Two-electron energy 331.89837697 SCF exchange energy -36.74717421 Factor= 0.2000 Density functional -31.03818154 B88=-36.93202967 DIRAC=-33.23782091 LYP= -1.51803719 VWN5= -2.93939150 Virial quotient -1.00593168 !RKS STATE 1.1 Dipole moment -0.14948480 -0.13104063 0.84306170 Dipole moment /Debye -0.37992758 -0.33305025 2.14270875 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.209859 -10.345980 -10.219362 -10.189603 -10.168028 -10.146943 -1.078074 -0.830351 -0.731902 -0.656790 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.616930 -0.553019 -0.489269 -0.485601 -0.445096 -0.429254 -0.425521 -0.408221 -0.407481 -0.357432 21.1 22.1 23.1 24.1 25.1 -0.352980 -0.270704 -0.221532 -0.076986 -0.023415 HOMO 23.1 -0.221532 = -6.0282eV LUMO 24.1 -0.076986 = -2.0949eV LUMO-HOMO 0.144546 = 3.9333eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.81 500 610 700 900 950 970 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 30.53 1000 520 1800 9001 700 2100 BASIS MCVARS GRID CHANGE-E GEOM RKS PROGRAMS * TOTAL KS INT EMBED CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 6343.44 69.01 36.17 0.21 1270.47 52.59 32.20 37.50 60.90 85.75 34.35 REAL TIME * 7158.17 SEC DISK USED * 5.62 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 1.72 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(5) = -270.30892175 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Pipek-Mezey localisation finished (npass= 6 nrot= 70 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 15 nrot= 1678 Thresh= 0.10D-11 CPU= 0.01 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 1 nrot= 0 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Mulliken population on active atoms 1- 10 1.999996 2.000065 1.997292 0.002929 0.001469 0.000015 2.000038 0.005471 0.001541 2.049911 11- 20 0.015632 2.012321 0.005105 1.998264 0.016587 1.996994 1.997417 0.001693 0.001544 0.001633 21- 23 0.015719 1.108196 1.995420 Total population of LMOs on active atoms = 21.2253 Atoms in active region: C4 H8 C5 O1 MOs in active region: 22.1 23.1 16.1 3.1 17.1 14.1 1.1 7.1 2.1 12.1 10.1 Total number of electrons: 46.0000 Number of frozen electrons: 24.0000 Number of active electrons: 22.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Writing new orbitals to dump 5100.2 Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms = 99 Number of functions on enviorment atoms =135 Mulliken net orbital population of ALL AOs = 10.75355 Mulliken net orbital population of active AOs = 0.26628 Mulliken net orbital population on environment AOs =10.48727 ######################################################### Doing the large basis perturbative correction: Denkeep = 0.0000000 ######################################################### Functions on active atoms 1- 20 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 21- 40 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 41- 60 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 61- 80 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 81- 99 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Keeping basis centres : 1 [C] 2 [H] 3 [H] 4 [H] 5 [C] 6 [H] 7 [H] 8 [C] 9 [H] 10 [H] 11 [C] 12 [H] 13 [C] 14 [O] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Number of functions is being trimmed from 234 to 234 Full orthogonality measure 6.9095024624113998E-016 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Method before DFT isRKS Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51736 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 0.1 Created sensible starting orbitals Active obital eigenvalues 1- 10 -19.209859 -10.345980 -10.219362 -1.078011 -0.721363 -0.585459 -0.494028 -0.432959 -0.426598 -0.377858 11- 20 -0.235547 -0.076986 -0.023415 -0.003228 0.030817 0.059426 0.084776 0.085535 0.112062 0.117857 21- 30 0.125662 0.140407 0.148268 0.156684 0.189143 0.195553 0.217375 0.220183 0.255225 0.261407 31- 40 0.262601 0.290361 0.292190 0.301625 0.305452 0.340837 0.377581 0.388045 0.389697 0.397250 41- 50 0.412755 0.431506 0.438389 0.449354 0.454562 0.474726 0.478793 0.500401 0.513224 0.533542 51- 60 0.536360 0.546240 0.573039 0.580094 0.596730 0.604309 0.628430 0.687755 0.705193 0.777611 61- 70 0.796423 0.807145 0.820585 0.857097 0.864578 0.883530 0.905736 0.941645 0.958805 0.960951 71- 80 1.012974 1.065852 1.070691 1.087060 1.098321 1.119405 1.135128 1.161625 1.182381 1.208526 81- 90 1.241930 1.315147 1.372151 1.377269 1.423896 1.454852 1.490421 1.522811 1.530878 1.534994 91-100 1.536818 1.544026 1.545621 1.550214 1.579524 1.592823 1.621996 1.643742 1.701568 1.785746 101-110 1.813807 1.817349 1.859056 1.882514 1.900048 1.918656 1.919179 1.960982 1.965745 1.987614 111-120 2.047255 2.105992 2.157017 2.158967 2.179680 2.209684 2.228248 2.275851 2.320693 2.339906 121-130 2.345589 2.377970 2.420917 2.460639 2.467561 2.496532 2.535818 2.557618 2.564832 2.592284 131-140 2.623469 2.642129 2.645735 2.653937 2.674883 2.676726 2.678151 2.704575 2.752551 2.763167 141-150 2.779770 2.826632 2.826752 2.875050 2.877168 2.883855 2.943125 2.945538 2.950111 2.994088 151-160 3.023143 3.027403 3.038101 3.042849 3.093124 3.113362 3.128756 3.145038 3.192916 3.197859 161-170 3.214719 3.228669 3.236396 3.279749 3.319192 3.398329 3.403992 3.432087 3.436705 3.440340 171-180 3.482436 3.523522 3.540315 3.544844 3.578049 3.586025 3.602874 3.606147 3.671256 3.786615 181-190 3.799072 3.868131 3.937987 3.974763 3.979764 3.989897 4.042019 4.142312 4.174528 4.212608 191-200 4.220013 4.293002 4.382280 4.391024 4.474960 4.476467 4.529077 4.585782 4.674831 4.717641 201-210 4.844022 4.902833 5.026314 5.099028 5.099957 5.236458 5.369075 5.378376 6.142299 6.190072 211-220 6.225381 6.232277 6.237309 6.739694 6.759177 6.942114 22.370906 22.393106 22.504201 22.711872 221-230 22.961110 43.737476************************************************************************************************ 231-234************************************************ Trimmed basis set is: Basis set: RE-BASIS Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag sucessfully set Writing new orbitals to dump 5100.2 Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.033388375 14 O1 8.00 0.000000000 0.000000000 -5.411419730 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.033388375 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.605200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 46.54603514 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.146E-03 0.326E-03 0.383E-03 0.472E-03 0.543E-03 0.602E-03 0.109E-02 0.120E-02 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ekern(old,new): -66.082967068649566 46.546035139211398 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 systems For open shell systems the priority is maintaining the corect occupations Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 33.81 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 4 2 0.44 8000 8001 PROGRAMS * TOTAL EMBED KS INT EMBED CCSD(T) HF KS INT EMBED KS CPU TIMES * 6411.27 67.82 69.01 36.17 0.21 1270.47 52.59 32.20 37.50 60.90 85.75 REAL TIME * 7226.73 SEC DISK USED * 5.62 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.033388375 14 O1 8.00 0.000000000 0.000000000 -5.411419730 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.033388375 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.605200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 46.54603514 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.146E-03 0.326E-03 0.383E-03 0.472E-03 0.543E-03 0.602E-03 0.109E-02 0.120E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1096.548 MB (compressed) written to integral file ( 34.4%) Node minimum: 544.211 MB, node maximum: 552.337 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 398105458. AND WROTE 135247579. INTEGRALS IN 393 RECORDS. CPU TIME: 11.58 SEC, REAL TIME: 16.81 SEC SORT2 READ 270864557. AND WROTE 378001260. INTEGRALS IN 4214 RECORDS. CPU TIME: 5.21 SEC, REAL TIME: 10.44 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 33.81 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT EMBED KS INT EMBED CCSD(T) HF KS INT EMBED CPU TIMES * 6448.56 37.29 67.82 69.01 36.17 0.21 1270.47 52.59 32.20 37.50 60.90 REAL TIME * 7275.98 SEC DISK USED * 5.62 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51736 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.3 190390 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: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/canonical (state 1.0) Initial occupancy: 11 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.30892142 240.968946 0.91614 0.80279 -1.15043 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51736 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.135D-04 -270.30891844 240.987858 0.91617 0.80282 -1.13751 1 diag 3 0.133D-04 0.406D-04 -270.30892178 240.973402 0.91621 0.80286 -1.14731 2 diag 4 0.999D-05 0.330D-06 -270.30892178 240.973549 0.91619 0.80284 -1.14721 3 diag 5 0.147D-06 0.167D-06 -270.30892178 240.973489 0.91618 0.80283 -1.14733 0 orth Final occupancy: 11 !RKS STATE 1.1 Energy -270.308921780980 Nuclear energy -66.08296707 One-electron energy -308.70505114 Two-electron energy 120.48674439 Projector correction 0.3952E-07 SCF exchange energy -18.92972083 Factor= 0.2000 Density functional -16.00764800 B88=-19.13543508 DIRAC=-17.18508202 LYP= -0.71863043 VWN5= -1.43809228 Virial quotient -1.77960748 !RKS STATE 1.1 Dipole moment 0.91618210 0.80283432 -1.14732935 Dipole moment /Debye 2.32855011 2.04046764 -2.91602934 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.210161 -10.345963 -10.219194 -1.078137 -0.721292 -0.585462 -0.494096 -0.433025 -0.426694 -0.377824 11.1 12.1 13.1 -0.235520 -0.077015 -0.023410 HOMO 11.1 -0.235520 = -6.4088eV LUMO 12.1 -0.077015 = -2.0957eV LUMO-HOMO 0.158505 = 4.3131eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 11 35.02 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 RKS PROGRAMS * TOTAL KS INT EMBED KS INT EMBED CCSD(T) HF KS INT CPU TIMES * 6484.79 36.23 37.29 67.82 69.01 36.17 0.21 1270.47 52.59 32.20 37.50 REAL TIME * 7313.67 SEC DISK USED * 5.62 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 1.72 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(5) = -270.30892178 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.44505045 210.685935 0.91618 0.80283 -1.14733 0 start 2 0.000D+00 0.471D-02 -269.47300361 209.379604 0.88003 0.77114 -0.97570 1 diag 3 0.176D-02 0.953D-03 -269.47479168 209.683075 0.87768 0.76904 -0.98648 2 diag 4 0.471D-03 0.524D-03 -269.47544098 209.748188 0.87754 0.76891 -0.93830 3 diag 5 0.175D-03 0.227D-03 -269.47555630 209.663156 0.87695 0.76838 -0.96012 4 diag 6 0.704D-04 0.551D-04 -269.47557167 209.685711 0.87683 0.76829 -0.95398 5 diag 7 0.384D-04 0.164D-04 -269.47557278 209.682931 0.87699 0.76842 -0.95775 6 diag 8 0.863D-05 0.709D-05 -269.47557300 209.682407 0.87696 0.76840 -0.95743 7 orth 9 0.390D-05 0.164D-05 -269.47557303 209.682550 0.87696 0.76840 -0.95771 8 diag 10 0.152D-05 0.525D-06 -269.47557305 209.682544 0.87695 0.76839 -0.95774 0 orth Final occupancy: 11 !RHF STATE 1.1 Energy -269.475573053673 Nuclear energy -66.08296707 One-electron energy -308.23387824 Two-electron energy 104.84127223 Projector correction 0.2953E-07 Virial quotient -1.78003820 !RHF STATE 1.1 Dipole moment 0.87694954 0.76839120 -0.95774386 Dipole moment /Debye 2.22883742 1.95292771 -2.43418264 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.643701 -11.445488 -11.283822 -1.419118 -0.970330 -0.790391 -0.674194 -0.604830 -0.584368 -0.523597 11.1 12.1 13.1 -0.335827 0.078324 0.086153 HOMO 11.1 -0.335827 = -9.1383eV LUMO 12.1 0.078324 = 2.1313eV LUMO-HOMO 0.414150 = 11.2696eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 12 37.33 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL HF KS INT EMBED KS INT EMBED CCSD(T) HF KS CPU TIMES * 6525.27 40.47 36.23 37.29 67.82 69.01 36.17 0.21 1270.47 52.59 32.20 REAL TIME * 7356.27 SEC DISK USED * 5.62 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 1.72 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 3 ( 3 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 223 ( 223 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1784 Number of doubly external CSFs: 1592220 Total number of CSFs: 1594005 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.78 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 121.32 Mwords without degradation in triples Integral transformation finished. Total CPU: 47.79 sec, npass= 1 Memory used: 62.42 MW Reference energy: -269.47557308 MP2 singlet pair energy: -0.34898707 MP2 triplet pair energy: -0.20971619 MP2 correlation energy: -0.55870327 MP2 total energy: -270.03427635 SCS-MP2 correlation energy: -0.54927456 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -270.02484765 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.18804282 -0.56473400 -270.04030709 -0.00603074 0.02104373 0.99D-02 0.61D-02 1 1 89.78 42.07 2 1.20629360 -0.56282616 -270.03839924 0.00190784 -0.01870429 0.30D-03 0.10D-02 2 2 130.47 41.73 3 1.21824192 -0.56360075 -270.03917383 -0.00077459 -0.00432371 0.23D-03 0.11D-03 3 3 169.64 41.15 4 1.22405031 -0.56325675 -270.03882983 0.00034399 -0.00182372 0.28D-04 0.17D-04 4 4 208.18 40.67 5 1.22686003 -0.56322326 -270.03879635 0.00003349 -0.00059135 0.29D-05 0.23D-05 5 5 248.62 40.77 6 1.22751564 -0.56320005 -270.03877313 0.00002322 -0.00007686 0.13D-05 0.29D-06 6 6 287.28 40.57 7 1.22774581 -0.56319245 -270.03876553 0.00000760 -0.00002620 0.31D-06 0.80D-07 6 2 325.66 40.37 8 1.22778809 -0.56319958 -270.03877267 -0.00000714 0.00000028 0.57D-07 0.16D-07 6 1 364.03 40.21 9 1.22780772 -0.56320142 -270.03877451 -0.00000184 -0.00000057 0.10D-07 0.22D-08 6 3 402.60 40.11 10 1.22781285 -0.56320326 -270.03877634 -0.00000183 -0.00000064 0.94D-09 0.58D-09 6 4 440.97 40.01 11 1.22780546 -0.56320421 -270.03877729 -0.00000095 0.00000196 0.21D-09 0.10D-09 6 6 479.22 39.92 12 1.22780581 -0.56320444 -270.03877752 -0.00000023 0.00000020 0.23D-10 0.89D-11 6 5 517.54 39.85 Norm of t1 vector: 0.13275974 S-energy: -0.00000021 T1 diagnostic: 0.02346883 D1 diagnostic: 0.06351017 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) 6 1 2 0.05526443 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 6 6 1 1 2 2 -0.06770338 8 8 1 1 3 3 -0.09357248 8 8 1 1 3 7 -0.05226197 8 8 1 1 7 3 -0.05226197 Total CPU time for triples: 656.57 sec RESULTS ======= Reference energy -269.475573083268 CCSD singlet pair energy -0.385519721794 CCSD triplet pair energy -0.177684511413 CCSD correlation energy -0.563204438544 Triples (T) contribution -0.032723827129 Total correlation energy -0.595928265674 CCSD total energy -270.038777521813 CCSD[T] energy -270.074716826764 CCSD-T energy -270.070430987608 !CCSD(T) total energy -270.071501348942 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 48.33 2.93 51.26 51.37 CCSD iterations 469.29 8.76 478.05 478.26 Triples 656.57 3.75 660.32 660.72 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 4731140 Max. memory used in ccsd: 6083248 Max. memory used in cckext: 4396441 (12 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 390.53 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 12 37.33 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) HF CPU TIMES * 7699.72 1174.45 40.47 36.23 37.29 67.82 69.01 36.17 0.21 1270.47 52.59 REAL TIME * 8547.11 SEC DISK USED * 5.63 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 1.72 MB (current) ********************************************************************************************************************************** SETTING FINAL(5) = -270.07150135 AU SETTING CORRECT(5) = 3.23580593D-08 AU SETTING FINAL_CORRECT(5) = -270.07150132 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 390.56 500 610 900 970 1000 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1800 1380 700 H0 H01 SMH MOLCAS OPER GRID JKOP GEOM 2 5 36.15 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) CPU TIMES * 7699.92 0.20 1174.45 40.47 36.23 37.29 67.82 69.01 36.17 0.21 1270.47 REAL TIME * 8547.32 SEC DISK USED * 5.63 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 1.72 MB (current) ********************************************************************************************************************************** DO I = 6.00000000 SETTING BASIS = TZVP SETTING X = -1.65520000 SETTING Y = -2.91360000 ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 10 Library entry O P def2-TZVP selected for orbital group 10 Library entry O D def2-TZVP selected for orbital group 10 Library entry O F def2-TZVP selected for orbital group 10 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 -4.879601666 -4.277060601 1.824763010 2 H1 1.00 -3.882153195 -5.598151128 2.985939242 3 H2 1.00 -6.058643369 -3.115090684 2.985880660 4 H3 1.00 -6.023675877 -5.279915579 0.492887816 5 C2 6.00 -2.971626456 -2.604690776 0.399297240 6 H4 1.00 -3.969074927 -1.283577573 -0.761854425 7 H5 1.00 -1.792607430 -3.766658803 -0.761848756 8 C3 6.00 -1.324979583 -1.161370874 2.316199516 9 H6 1.00 -2.503998609 0.000593374 3.477347403 10 H7 1.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.127874681 14 O1 8.00 0.000000000 0.000000000 -5.505906037 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.127874681 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.655200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 179.99999915 12-11-13 129.14176229 NUCLEAR CHARGE: 46 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 32 ( 32A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 209.84526604 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.148E-03 0.370E-03 0.405E-03 0.498E-03 0.637E-03 0.681E-03 0.111E-02 0.121E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1087.635 MB (compressed) written to integral file ( 34.2%) Node minimum: 542.376 MB, node maximum: 545.260 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 397647208. AND WROTE 134242963. INTEGRALS IN 390 RECORDS. CPU TIME: 11.09 SEC, REAL TIME: 15.82 SEC SORT2 READ 268822728. AND WROTE 378001260. INTEGRALS IN 4160 RECORDS. CPU TIME: 5.76 SEC, REAL TIME: 12.28 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.81 500 610 700 900 950 970 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 5 36.15 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL INT EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CPU TIMES * 7736.68 36.75 0.20 1174.45 40.47 36.23 37.29 67.82 69.01 36.17 0.21 REAL TIME * 8597.01 SEC DISK USED * 5.63 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51736 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.3 190390 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: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 23 Molecular orbital dump at record 2100.2 Initial occupancy: 23 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.99646150 674.090669 -0.00305 -0.00270 -0.38749 0 start 2 0.000D+00 0.761D-02 -267.07106862 653.196603 -3.01454 -2.64226 13.66107 1 diag 3 0.132D-01 0.222D-01 -270.04210761 655.399533 -0.03337 -0.02930 -2.79796 2 diag 4 0.127D-01 0.730D-02 -270.26028355 660.565582 0.02096 0.01835 0.99402 3 diag 5 0.390D-02 0.280D-02 -270.28692516 662.633985 -0.12424 -0.10890 0.86289 4 diag 6 0.154D-02 0.103D-02 -270.29133575 661.574596 -0.18201 -0.15954 0.81266 5 diag 7 0.497D-03 0.300D-03 -270.29169390 661.599459 -0.14949 -0.13103 0.84099 6 diag 8 0.151D-03 0.105D-03 -270.29175143 661.613416 -0.14885 -0.13047 0.80319 7 diag 9 0.502D-04 0.209D-04 -270.29175315 661.621060 -0.15013 -0.13159 0.79749 8 diag 10 0.155D-04 0.124D-04 -270.29175384 661.618436 -0.15005 -0.13152 0.79760 9 orth 11 0.521D-05 0.198D-05 -270.29175381 661.619926 -0.14968 -0.13120 0.79894 0 orth Final occupancy: 23 !RKS STATE 1.1 Energy -270.291753812771 Nuclear energy 209.84526604 One-electron energy -779.92403314 Two-electron energy 330.80996289 SCF exchange energy -36.72419428 Factor= 0.2000 Density functional -31.02294960 B88=-36.91478170 DIRAC=-33.21916638 LYP= -1.51669844 VWN5= -2.93814598 Virial quotient -1.00603742 !RKS STATE 1.1 Dipole moment -0.14968042 -0.13120254 0.79893545 Dipole moment /Debye -0.38042477 -0.33346174 2.03055837 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.214150 -10.350868 -10.223355 -10.188623 -10.167703 -10.146731 -1.081428 -0.828871 -0.729917 -0.650288 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.616234 -0.555172 -0.488546 -0.483315 -0.444031 -0.430016 -0.427656 -0.409893 -0.407078 -0.357101 21.1 22.1 23.1 24.1 25.1 -0.352577 -0.269913 -0.218064 -0.079305 -0.030948 HOMO 23.1 -0.218064 = -5.9338eV LUMO 24.1 -0.079305 = -2.1580eV LUMO-HOMO 0.138759 = 3.7758eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.81 500 610 700 900 950 970 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 37.73 1000 520 1800 9001 700 2100 BASIS MCVARS GRID CHANGE-E GEOM RKS PROGRAMS * TOTAL KS INT EMBED CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 7816.95 80.25 36.75 0.20 1174.45 40.47 36.23 37.29 67.82 69.01 36.17 REAL TIME * 8680.50 SEC DISK USED * 5.63 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 1.72 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(6) = -270.29175381 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Pipek-Mezey localisation finished (npass= 6 nrot= 66 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 15 nrot= 1661 Thresh= 0.10D-11 CPU= 0.01 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 1 nrot= 0 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Mulliken population on active atoms 1- 10 1.999997 2.000064 1.997471 0.002905 0.001451 0.000014 2.000011 0.004842 0.001517 2.053054 11- 20 0.015693 1.998243 0.004484 2.011428 0.014744 1.997363 1.997450 0.001627 0.001520 0.002134 21- 23 0.015758 1.100691 1.994138 Total population of LMOs on active atoms = 21.2166 Atoms in active region: C4 H8 C5 O1 MOs in active region: 22.1 23.1 16.1 17.1 3.1 12.1 1.1 7.1 2.1 14.1 10.1 Total number of electrons: 46.0000 Number of frozen electrons: 24.0000 Number of active electrons: 22.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Writing new orbitals to dump 5100.2 Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms = 99 Number of functions on enviorment atoms =135 Mulliken net orbital population of ALL AOs = 10.75163 Mulliken net orbital population of active AOs = 0.26837 Mulliken net orbital population on environment AOs =10.48326 ######################################################### Doing the large basis perturbative correction: Denkeep = 0.0000000 ######################################################### Functions on active atoms 1- 20 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 21- 40 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 41- 60 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 61- 80 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 81- 99 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Keeping basis centres : 1 [C] 2 [H] 3 [H] 4 [H] 5 [C] 6 [H] 7 [H] 8 [C] 9 [H] 10 [H] 11 [C] 12 [H] 13 [C] 14 [O] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Number of functions is being trimmed from 234 to 234 Full orthogonality measure 2.6254095046446429E-016 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Method before DFT isRKS Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51736 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.2 Created sensible starting orbitals Active obital eigenvalues 1- 10 -19.214150 -10.350868 -10.223354 -1.081377 -0.714883 -0.584423 -0.492262 -0.433608 -0.428669 -0.378368 11- 20 -0.232374 -0.079305 -0.030948 -0.019037 0.031184 0.059913 0.084573 0.084904 0.111326 0.117237 21- 30 0.125934 0.139035 0.148749 0.155395 0.188675 0.195674 0.215039 0.220400 0.252740 0.261865 31- 40 0.261996 0.290909 0.291696 0.300036 0.306173 0.339021 0.376605 0.386424 0.389208 0.397544 41- 50 0.412994 0.432072 0.438553 0.449664 0.454286 0.474979 0.479108 0.499191 0.513799 0.526520 51- 60 0.535024 0.540469 0.565098 0.577112 0.597024 0.600916 0.626741 0.685341 0.701901 0.773149 61- 70 0.793431 0.802765 0.816834 0.855425 0.861455 0.878582 0.903156 0.938389 0.957312 0.960207 71- 80 1.010928 1.060896 1.070160 1.084594 1.097800 1.119673 1.139467 1.167523 1.182745 1.200802 81- 90 1.236665 1.307025 1.366663 1.374310 1.420346 1.455244 1.489383 1.514837 1.526313 1.533782 91-100 1.538116 1.540856 1.543692 1.546109 1.579496 1.592851 1.614602 1.635193 1.701448 1.786201 101-110 1.813398 1.814806 1.843237 1.856894 1.889423 1.917665 1.918895 1.960832 1.964723 1.977362 111-120 2.041310 2.094915 2.144739 2.156263 2.178414 2.203229 2.218396 2.268466 2.318465 2.340046 121-130 2.344497 2.378051 2.417536 2.461494 2.469113 2.496954 2.531843 2.557406 2.565935 2.591015 131-140 2.621717 2.641524 2.643222 2.644759 2.670491 2.675725 2.679381 2.710820 2.747509 2.749301 141-150 2.771907 2.821375 2.826392 2.874587 2.876680 2.888974 2.937791 2.941266 2.942017 2.987955 151-160 3.015968 3.021704 3.034923 3.043469 3.088896 3.105276 3.124839 3.132801 3.184319 3.189813 161-170 3.207779 3.220441 3.225328 3.269027 3.302295 3.384046 3.398677 3.421721 3.426874 3.434388 171-180 3.478486 3.520246 3.543777 3.545530 3.577451 3.579495 3.584549 3.598608 3.660766 3.782977 181-190 3.798799 3.862237 3.925746 3.954019 3.957914 3.987615 4.039422 4.142534 4.146625 4.192701 191-200 4.209829 4.272626 4.368660 4.384141 4.464946 4.472036 4.519993 4.585188 4.667795 4.710745 201-210 4.831787 4.898686 5.009680 5.095367 5.096066 5.170194 5.360078 5.368051 6.106950 6.152526 211-220 6.221776 6.227638 6.232582 6.730883 6.748351 6.929413 22.338997 22.378003 22.496137 22.686126 221-230 22.956649 43.715946************************************************************************************************ 231-234************************************************ Trimmed basis set is: Basis set: RE-BASIS Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag sucessfully set Writing new orbitals to dump 5100.2 Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.127874681 14 O1 8.00 0.000000000 0.000000000 -5.505906037 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.127874681 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.655200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 179.99999915 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 45.99367308 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.148E-03 0.370E-03 0.405E-03 0.498E-03 0.637E-03 0.681E-03 0.111E-02 0.121E-02 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ekern(old,new): -66.675899701897208 45.993673082538052 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 systems For open shell systems the priority is maintaining the corect occupations Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 41.01 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 4 2 0.44 8000 8001 PROGRAMS * TOTAL EMBED KS INT EMBED CCSD(T) HF KS INT EMBED KS CPU TIMES * 7907.65 90.70 80.25 36.75 0.20 1174.45 40.47 36.23 37.29 67.82 69.01 REAL TIME * 8772.27 SEC DISK USED * 5.63 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.127874681 14 O1 8.00 0.000000000 0.000000000 -5.505906037 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.127874681 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.655200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 179.99999915 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 45.99367308 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.148E-03 0.370E-03 0.405E-03 0.498E-03 0.637E-03 0.681E-03 0.111E-02 0.121E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1087.635 MB (compressed) written to integral file ( 34.2%) Node minimum: 520.094 MB, node maximum: 567.542 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 397647208. AND WROTE 134242963. INTEGRALS IN 390 RECORDS. CPU TIME: 13.43 SEC, REAL TIME: 18.64 SEC SORT2 READ 268822728. AND WROTE 378001260. INTEGRALS IN 4330 RECORDS. CPU TIME: 5.47 SEC, REAL TIME: 11.82 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 41.01 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT EMBED KS INT EMBED CCSD(T) HF KS INT EMBED CPU TIMES * 7950.46 42.81 90.70 80.25 36.75 0.20 1174.45 40.47 36.23 37.29 67.82 REAL TIME * 8828.42 SEC DISK USED * 5.63 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51736 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.3 190390 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: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/canonical (state 1.0) Initial occupancy: 11 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.29175351 239.709802 0.91938 0.80565 -1.20278 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51736 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.133D-04 -270.29175065 239.728241 0.91944 0.80570 -1.19065 1 diag 3 0.125D-04 0.402D-04 -270.29175386 239.713994 0.91947 0.80572 -1.20012 2 diag 4 0.954D-05 0.115D-05 -270.29175385 239.714229 0.91945 0.80570 -1.19984 3 diag 5 0.367D-06 0.121D-06 -270.29175385 239.714221 0.91943 0.80569 -1.19992 0 orth Final occupancy: 11 !RKS STATE 1.1 Energy -270.291753850097 Nuclear energy -66.67589970 One-electron energy -307.48043749 Two-electron energy 119.85711028 Projector correction 0.3275E-07 SCF exchange energy -18.90714910 Factor= 0.2000 Density functional -15.99252697 B88=-19.11831287 DIRAC=-17.16646042 LYP= -0.71731451 VWN5= -1.43684270 Virial quotient -1.78000383 !RKS STATE 1.1 Dipole moment 0.91943009 0.80569005 -1.19992005 Dipole moment /Debye 2.33680514 2.04772573 -3.04969279 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.214447 -10.350808 -10.223227 -1.081489 -0.714822 -0.584436 -0.492316 -0.433675 -0.428757 -0.378336 11.1 12.1 13.1 -0.232349 -0.079323 -0.030939 HOMO 11.1 -0.232349 = -6.3225eV LUMO 12.1 -0.079323 = -2.1585eV LUMO-HOMO 0.153026 = 4.1640eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 11 42.22 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 RKS PROGRAMS * TOTAL KS INT EMBED KS INT EMBED CCSD(T) HF KS INT CPU TIMES * 7985.02 34.56 42.81 90.70 80.25 36.75 0.20 1174.45 40.47 36.23 37.29 REAL TIME * 8864.81 SEC DISK USED * 5.63 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 1.72 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(6) = -270.29175385 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.42494616 209.462782 0.91943 0.80569 -1.19992 0 start 2 0.000D+00 0.472D-02 -269.45327893 208.136660 0.88294 0.77369 -1.03392 1 diag 3 0.170D-02 0.964D-03 -269.45512595 208.430237 0.88028 0.77132 -1.04800 2 diag 4 0.475D-03 0.537D-03 -269.45581419 208.503306 0.88025 0.77129 -1.00104 3 diag 5 0.176D-03 0.234D-03 -269.45594218 208.414835 0.87958 0.77070 -1.02541 4 diag 6 0.735D-04 0.595D-04 -269.45596190 208.436281 0.87941 0.77055 -1.02134 5 diag 7 0.416D-04 0.177D-04 -269.45596382 208.432607 0.87955 0.77068 -1.02682 6 diag 8 0.108D-04 0.103D-04 -269.45596440 208.431825 0.87949 0.77062 -1.02716 7 orth 9 0.568D-05 0.318D-05 -269.45596456 208.431812 0.87946 0.77060 -1.02810 8 diag 10 0.372D-05 0.127D-05 -269.45596457 208.431627 0.87944 0.77058 -1.02849 9 diag 11 0.180D-05 0.279D-06 -269.45596457 208.431641 0.87944 0.77058 -1.02850 0 orth Final occupancy: 11 !RHF STATE 1.1 Energy -269.455964570964 Nuclear energy -66.67589970 One-electron energy -306.99588562 Two-electron energy 104.21582071 Projector correction 0.4041E-07 Virial quotient -1.78055513 !RHF STATE 1.1 Dipole moment 0.87943696 0.77057676 -1.02849981 Dipole moment /Debye 2.23515940 1.95848249 -2.61401453 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.649386 -11.452315 -11.287740 -1.423805 -0.960823 -0.791118 -0.669502 -0.606800 -0.585467 -0.524888 11.1 12.1 13.1 -0.330279 0.078392 0.084079 HOMO 11.1 -0.330279 = -8.9873eV LUMO 12.1 0.078392 = 2.1331eV LUMO-HOMO 0.408671 = 11.1205eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 12 44.53 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL HF KS INT EMBED KS INT EMBED CCSD(T) HF KS CPU TIMES * 8035.94 50.91 34.56 42.81 90.70 80.25 36.75 0.20 1174.45 40.47 36.23 REAL TIME * 8920.06 SEC DISK USED * 5.63 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 1.72 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 3 ( 3 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 223 ( 223 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1784 Number of doubly external CSFs: 1592220 Total number of CSFs: 1594005 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.78 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 121.32 Mwords without degradation in triples Integral transformation finished. Total CPU: 47.30 sec, npass= 1 Memory used: 62.42 MW Reference energy: -269.45596461 MP2 singlet pair energy: -0.35064497 MP2 triplet pair energy: -0.21038488 MP2 correlation energy: -0.56102986 MP2 total energy: -270.01699447 SCS-MP2 correlation energy: -0.55168012 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -270.00764473 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.19127952 -0.56680665 -270.02277126 -0.00577679 0.02218702 0.10D-01 0.64D-02 1 1 84.58 37.15 2 1.21037939 -0.56482923 -270.02079384 0.00197742 -0.01919368 0.34D-03 0.11D-02 2 2 122.18 37.72 3 1.22328589 -0.56569729 -270.02166191 -0.00086806 -0.00453778 0.25D-03 0.12D-03 3 3 159.73 37.86 4 1.22982458 -0.56536432 -270.02132893 0.00033297 -0.00195929 0.38D-04 0.20D-04 4 4 197.37 37.98 5 1.23315399 -0.56534381 -270.02130843 0.00002051 -0.00066134 0.47D-05 0.31D-05 5 5 235.06 38.06 6 1.23405752 -0.56532494 -270.02128956 0.00001887 -0.00010101 0.23D-05 0.44D-06 6 6 272.85 38.13 7 1.23441660 -0.56531884 -270.02128346 0.00000610 -0.00003789 0.52D-06 0.13D-06 6 2 310.54 38.17 8 1.23450794 -0.56532979 -270.02129440 -0.00001094 -0.00000251 0.80D-07 0.27D-07 6 1 348.32 38.20 9 1.23454534 -0.56533228 -270.02129689 -0.00000249 -0.00000149 0.13D-07 0.34D-08 6 3 386.04 38.22 10 1.23455596 -0.56533452 -270.02129913 -0.00000224 -0.00000089 0.12D-08 0.82D-09 6 4 423.75 38.24 11 1.23454571 -0.56533562 -270.02130024 -0.00000110 0.00000258 0.30D-09 0.13D-09 6 6 461.45 38.25 12 1.23454671 -0.56533588 -270.02130050 -0.00000026 0.00000023 0.33D-10 0.12D-10 6 5 499.15 38.27 13 1.23454608 -0.56533595 -270.02130056 -0.00000007 0.00000007 0.40D-11 0.36D-11 6 1 536.89 38.28 Norm of t1 vector: 0.13875489 S-energy: 0.00000019 T1 diagnostic: 0.02452863 D1 diagnostic: 0.06360549 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) 6 1 2 0.05343510 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 6 6 1 1 2 2 -0.06611724 8 8 1 1 3 3 -0.10770047 Total CPU time for triples: 633.96 sec RESULTS ======= Reference energy -269.455964613595 CCSD singlet pair energy -0.387698696653 CCSD triplet pair energy -0.177637438795 CCSD correlation energy -0.565335948646 Triples (T) contribution -0.033559599765 Total correlation energy -0.598895548411 CCSD total energy -270.021300562241 CCSD[T] energy -270.058213765540 CCSD-T energy -270.053754555280 !CCSD(T) total energy -270.054860162006 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 47.83 3.07 50.90 51.80 CCSD iterations 489.13 8.23 497.36 497.66 Triples 633.96 4.25 638.21 638.60 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 4731140 Max. memory used in ccsd: 6083248 Max. memory used in cckext: 4396441 (13 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 390.53 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 12 44.53 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) HF CPU TIMES * 9207.22 1171.27 50.91 34.56 42.81 90.70 80.25 36.75 0.20 1174.45 40.47 REAL TIME * 10108.82 SEC DISK USED * 5.64 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 1.72 MB (current) ********************************************************************************************************************************** SETTING FINAL(6) = -270.05486016 AU SETTING CORRECT(6) = 3.73260605D-08 AU SETTING FINAL_CORRECT(6) = -270.05486012 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 390.56 500 610 900 970 1000 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1800 1380 700 H0 H01 SMH MOLCAS OPER GRID JKOP GEOM 2 5 43.35 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) CPU TIMES * 9207.51 0.27 1171.27 50.91 34.56 42.81 90.70 80.25 36.75 0.20 1174.45 REAL TIME * 10109.15 SEC DISK USED * 5.65 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 1.72 MB (current) ********************************************************************************************************************************** DO I = 7.00000000 SETTING BASIS = TZVP SETTING X = -1.70520000 SETTING Y = -2.96360000 ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 10 Library entry O P def2-TZVP selected for orbital group 10 Library entry O D def2-TZVP selected for orbital group 10 Library entry O F def2-TZVP selected for orbital group 10 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 -4.879601666 -4.277060601 1.824763010 2 H1 1.00 -3.882153195 -5.598151128 2.985939242 3 H2 1.00 -6.058643369 -3.115090684 2.985880660 4 H3 1.00 -6.023675877 -5.279915579 0.492887816 5 C2 6.00 -2.971626456 -2.604690776 0.399297240 6 H4 1.00 -3.969074927 -1.283577573 -0.761854425 7 H5 1.00 -1.792607430 -3.766658803 -0.761848756 8 C3 6.00 -1.324979583 -1.161370874 2.316199516 9 H6 1.00 -2.503998609 0.000593374 3.477347403 10 H7 1.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.222360988 14 O1 8.00 0.000000000 0.000000000 -5.600392343 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.222360988 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.705200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 46 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 32 ( 32A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 208.81757783 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.150E-03 0.378E-03 0.431E-03 0.512E-03 0.764E-03 0.786E-03 0.116E-02 0.122E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1078.723 MB (compressed) written to integral file ( 34.0%) Node minimum: 469.238 MB, node maximum: 609.485 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 397203870. AND WROTE 133243193. INTEGRALS IN 388 RECORDS. CPU TIME: 11.35 SEC, REAL TIME: 16.37 SEC SORT2 READ 266787599. AND WROTE 378001260. INTEGRALS IN 4650 RECORDS. CPU TIME: 5.13 SEC, REAL TIME: 11.85 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.81 500 610 700 900 950 970 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 5 43.35 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL INT EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CPU TIMES * 9244.81 37.29 0.27 1171.27 50.91 34.56 42.81 90.70 80.25 36.75 0.20 REAL TIME * 10160.14 SEC DISK USED * 5.65 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51848 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 1.8 190390 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: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 23 Molecular orbital dump at record 2100.2 Initial occupancy: 23 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.96593416 671.975747 0.00109 0.00098 -0.58910 0 start 2 0.000D+00 0.773D-02 -266.68156839 651.847054 -3.12978 -2.74309 14.69806 1 diag 3 0.133D-01 0.229D-01 -270.00190232 653.251406 -0.02960 -0.02596 -3.03467 2 diag 4 0.129D-01 0.762D-02 -270.24049237 658.428397 0.02745 0.02407 0.91412 3 diag 5 0.391D-02 0.291D-02 -270.26926656 660.619407 -0.12461 -0.10917 0.82676 4 diag 6 0.163D-02 0.108D-02 -270.27413913 659.473305 -0.18508 -0.16217 0.76834 5 diag 7 0.523D-03 0.318D-03 -270.27453860 659.496694 -0.15087 -0.13219 0.80583 6 diag 8 0.162D-03 0.115D-03 -270.27460821 659.511563 -0.15015 -0.13156 0.76453 7 diag 9 0.549D-04 0.248D-04 -270.27461065 659.519437 -0.15164 -0.13287 0.75789 8 diag 10 0.173D-04 0.136D-04 -270.27461148 659.517018 -0.15157 -0.13281 0.75779 9 orth 11 0.563D-05 0.211D-05 -270.27461145 659.518393 -0.15120 -0.13248 0.75902 0 orth Final occupancy: 23 !RKS STATE 1.1 Energy -270.274611450924 Nuclear energy 208.81757783 One-electron energy -777.84209219 Two-electron energy 329.75919628 SCF exchange energy -36.70319080 Factor= 0.2000 Density functional -31.00929336 B88=-36.89941128 DIRAC=-33.20236334 LYP= -1.51543142 VWN5= -2.93699325 Virial quotient -1.00610665 !RKS STATE 1.1 Dipole moment -0.15119724 -0.13247787 0.75901912 Dipole moment /Debye -0.38427988 -0.33670312 1.92910782 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.218008 -10.354915 -10.226818 -10.187747 -10.167502 -10.146634 -1.084435 -0.827632 -0.728325 -0.644120 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.615626 -0.557337 -0.487919 -0.480532 -0.443174 -0.430946 -0.429672 -0.411156 -0.406708 -0.356826 21.1 22.1 23.1 24.1 25.1 -0.352237 -0.269267 -0.214716 -0.081447 -0.037813 HOMO 23.1 -0.214716 = -5.8427eV LUMO 24.1 -0.081447 = -2.2163eV LUMO-HOMO 0.133269 = 3.6264eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.81 500 610 700 900 950 970 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 44.93 1000 520 1800 9001 700 2100 BASIS MCVARS GRID CHANGE-E GEOM RKS PROGRAMS * TOTAL KS INT EMBED CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 9314.49 69.68 37.29 0.27 1171.27 50.91 34.56 42.81 90.70 80.25 36.75 REAL TIME * 10233.15 SEC DISK USED * 5.65 GB SF USED * 526.27 MB GA USED * 1.72 MB (max) 1.72 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(7) = -270.27461145 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Pipek-Mezey localisation finished (npass= 6 nrot= 66 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 16 nrot= 1729 Thresh= 0.10D-11 CPU= 0.01 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 1 nrot= 0 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Mulliken population on active atoms 1- 10 1.999997 2.000063 1.997650 0.002888 0.001433 0.000013 1.999986 0.003886 0.001497 2.056009 11- 20 0.015714 1.998223 0.004243 2.010551 0.012655 1.997670 1.997488 0.001572 0.001501 0.002806 21- 23 0.015795 1.093452 1.992751 Total population of LMOs on active atoms = 21.2078 Atoms in active region: C4 H8 C5 O1 MOs in active region: 22.1 23.1 17.1 3.1 16.1 12.1 7.1 1.1 2.1 14.1 10.1 Total number of electrons: 46.0000 Number of frozen electrons: 24.0000 Number of active electrons: 22.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Writing new orbitals to dump 5100.2 Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms = 99 Number of functions on enviorment atoms =135 Mulliken net orbital population of ALL AOs = 10.75664 Mulliken net orbital population of active AOs = 0.27075 Mulliken net orbital population on environment AOs =10.48590 ######################################################### Doing the large basis perturbative correction: Denkeep = 0.0000000 ######################################################### Functions on active atoms 1- 20 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 21- 40 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 41- 60 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 61- 80 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 81- 99 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Keeping basis centres : 1 [C] 2 [H] 3 [H] 4 [H] 5 [C] 6 [H] 7 [H] 8 [C] 9 [H] 10 [H] 11 [C] 12 [H] 13 [C] 14 [O] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Number of functions is being trimmed from 234 to 234 Full orthogonality measure 1.0406314022960722E-015 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Method before DFT isRKS Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51848 points in CPU time 0.8 Computed new grid on record 1800.1 in CPU time 0.1 Created sensible starting orbitals Active obital eigenvalues 1- 10 -19.218008 -10.354915 -10.226818 -1.084393 -0.709178 -0.583676 -0.489667 -0.434487 -0.430602 -0.378538 11- 20 -0.229334 -0.081447 -0.037813 -0.035264 0.031533 0.060348 0.083778 0.085012 0.110621 0.116838 21- 30 0.126160 0.137725 0.149178 0.154537 0.188314 0.195645 0.213197 0.220520 0.250437 0.261516 31- 40 0.262200 0.291298 0.291390 0.298731 0.306847 0.337332 0.375508 0.384774 0.388729 0.397808 41- 50 0.413201 0.432499 0.438451 0.449953 0.453742 0.475246 0.479373 0.497210 0.514024 0.519554 51- 60 0.533690 0.534094 0.561083 0.574516 0.597405 0.597744 0.625355 0.683049 0.698732 0.768388 61- 70 0.789441 0.798650 0.814432 0.853113 0.858133 0.873959 0.900985 0.935674 0.956045 0.960161 71- 80 1.009001 1.056098 1.069354 1.082399 1.097349 1.119897 1.142355 1.173954 1.183126 1.193285 81- 90 1.231037 1.300137 1.359658 1.371499 1.417774 1.455206 1.488486 1.503227 1.524748 1.532272 91-100 1.533841 1.540168 1.542515 1.545404 1.579510 1.592813 1.608377 1.626846 1.701063 1.786578 101-110 1.799138 1.812589 1.813745 1.846737 1.888675 1.916980 1.918492 1.961185 1.961332 1.970123 111-120 2.035366 2.088239 2.131516 2.154819 2.176233 2.196392 2.209599 2.262054 2.316384 2.340135 121-130 2.343199 2.378152 2.414662 2.462284 2.470554 2.497407 2.528042 2.556934 2.566959 2.589483 131-140 2.620226 2.636466 2.637561 2.643677 2.667261 2.674674 2.679658 2.717058 2.736477 2.741094 141-150 2.764981 2.817742 2.827450 2.876157 2.876839 2.895689 2.927061 2.937281 2.937480 2.981010 151-160 3.002183 3.020619 3.035074 3.043398 3.083127 3.096269 3.117205 3.121668 3.171118 3.180232 161-170 3.201643 3.212578 3.213627 3.264306 3.290517 3.361741 3.398759 3.405845 3.422544 3.433675 171-180 3.474929 3.516552 3.546468 3.546496 3.570251 3.573309 3.580754 3.593819 3.653189 3.779845 181-190 3.797828 3.849476 3.902630 3.937276 3.946912 3.984658 4.030845 4.118556 4.144237 4.172874 191-200 4.205654 4.254164 4.358546 4.378168 4.456483 4.470309 4.511656 4.584735 4.659045 4.705127 201-210 4.816641 4.893563 4.991772 5.092043 5.092055 5.103990 5.352512 5.359406 6.073463 6.115815 211-220 6.220071 6.223519 6.228480 6.722767 6.737993 6.917607 22.286277 22.376341 22.490160 22.667208 221-230 22.947859 43.696308************************************************************************************************ 231-234************************************************ Trimmed basis set is: Basis set: RE-BASIS Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag sucessfully set Writing new orbitals to dump 5100.2 Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.222360988 14 O1 8.00 0.000000000 0.000000000 -5.600392343 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.222360988 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.705200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 45.46880783 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.150E-03 0.378E-03 0.431E-03 0.512E-03 0.764E-03 0.786E-03 0.116E-02 0.122E-02 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ekern(old,new): -67.242680654258123 45.468807826340807 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 systems For open shell systems the priority is maintaining the corect occupations Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 48.21 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 4 2 0.44 8000 8001 PROGRAMS * TOTAL EMBED KS INT EMBED CCSD(T) HF KS INT EMBED KS CPU TIMES * 9374.58 60.08 69.68 37.29 0.27 1171.27 50.91 34.56 42.81 90.70 80.25 REAL TIME * 10306.78 SEC DISK USED * 5.65 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.222360988 14 O1 8.00 0.000000000 0.000000000 -5.600392343 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.222360988 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.705200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 45.46880783 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.150E-03 0.378E-03 0.431E-03 0.512E-03 0.764E-03 0.786E-03 0.116E-02 0.122E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1078.723 MB (compressed) written to integral file ( 34.0%) Node minimum: 404.488 MB, node maximum: 674.234 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 397203870. AND WROTE 133243193. INTEGRALS IN 388 RECORDS. CPU TIME: 12.83 SEC, REAL TIME: 18.75 SEC SORT2 READ 266787599. AND WROTE 378001260. INTEGRALS IN 5144 RECORDS. CPU TIME: 5.28 SEC, REAL TIME: 11.75 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 48.21 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT EMBED KS INT EMBED CCSD(T) HF KS INT EMBED CPU TIMES * 9410.79 36.21 60.08 69.68 37.29 0.27 1171.27 50.91 34.56 42.81 90.70 REAL TIME * 10362.63 SEC DISK USED * 5.65 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51848 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.3 190390 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: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/canonical (state 1.0) Initial occupancy: 11 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.27461116 238.511949 0.92319 0.80893 -1.25159 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51848 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.132D-04 -270.27460845 238.529896 0.92327 0.80900 -1.24038 1 diag 3 0.118D-04 0.396D-04 -270.27461148 238.515918 0.92329 0.80902 -1.24941 2 diag 4 0.908D-05 0.181D-05 -270.27461148 238.516284 0.92327 0.80900 -1.24892 3 diag 5 0.568D-06 0.104D-06 -270.27461149 238.516240 0.92325 0.80898 -1.24901 0 orth Final occupancy: 11 !RKS STATE 1.1 Energy -270.274611490790 Nuclear energy -67.24268065 One-electron energy -306.31113962 Two-electron energy 119.25811986 Projector correction 0.2920E-07 SCF exchange energy -18.88652319 Factor= 0.2000 Density functional -15.97891110 B88=-19.10296986 DIRAC=-17.14960207 LYP= -0.71608103 VWN5= -1.43567896 Virial quotient -1.78029053 !RKS STATE 1.1 Dipole moment 0.92324802 0.80898218 -1.24900915 Dipole moment /Debye 2.34650870 2.05609293 -3.17445669 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.218301 -10.354828 -10.226725 -1.084497 -0.709127 -0.583698 -0.489710 -0.434554 -0.430683 -0.378510 11.1 12.1 13.1 -0.229314 -0.081458 -0.037804 HOMO 11.1 -0.229314 = -6.2399eV LUMO 12.1 -0.081458 = -2.2166eV LUMO-HOMO 0.147855 = 4.0234eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 11 49.42 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 RKS PROGRAMS * TOTAL KS INT EMBED KS INT EMBED CCSD(T) HF KS INT CPU TIMES * 9448.47 37.68 36.21 60.08 69.68 37.29 0.27 1171.27 50.91 34.56 42.81 REAL TIME * 10402.42 SEC DISK USED * 5.65 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 1.72 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(7) = -270.27461149 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.40491894 208.297803 0.92325 0.80898 -1.24901 0 start 2 0.000D+00 0.472D-02 -269.43365460 206.953310 0.88634 0.77665 -1.09005 1 diag 3 0.165D-02 0.975D-03 -269.43558993 207.237696 0.88331 0.77396 -1.10781 2 diag 4 0.481D-03 0.550D-03 -269.43632685 207.318085 0.88335 0.77400 -1.06289 3 diag 5 0.178D-03 0.242D-03 -269.43647713 207.226121 0.88259 0.77333 -1.09038 4 diag 6 0.788D-04 0.665D-04 -269.43650733 207.246741 0.88233 0.77310 -1.08907 5 diag 7 0.486D-04 0.215D-04 -269.43651169 207.241861 0.88246 0.77321 -1.09702 6 diag 8 0.161D-04 0.152D-04 -269.43651334 207.240747 0.88234 0.77311 -1.09828 7 orth 9 0.103D-04 0.529D-05 -269.43651379 207.240617 0.88228 0.77306 -1.10013 8 diag 10 0.747D-05 0.186D-05 -269.43651383 207.240358 0.88224 0.77303 -1.10069 9 diag 11 0.277D-05 0.384D-06 -269.43651383 207.240369 0.88224 0.77303 -1.10069 0 orth Final occupancy: 11 !RHF STATE 1.1 Energy -269.436513832435 Nuclear energy -67.24268065 One-electron energy -305.81401771 Two-electron energy 103.62018449 Projector correction 0.4519E-07 Virial quotient -1.78093241 !RHF STATE 1.1 Dipole moment 0.88224459 0.77302861 -1.10068938 Dipole moment /Debye 2.24229520 1.96471405 -2.79749013 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.654828 -11.458219 -11.290613 -1.428319 -0.952118 -0.792312 -0.664064 -0.608636 -0.587139 -0.525376 11.1 12.1 13.1 -0.325201 0.077932 0.082399 HOMO 11.1 -0.325201 = -8.8492eV LUMO 12.1 0.077932 = 2.1206eV LUMO-HOMO 0.403133 = 10.9698eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 12 51.73 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL HF KS INT EMBED KS INT EMBED CCSD(T) HF KS CPU TIMES * 9506.31 57.83 37.68 36.21 60.08 69.68 37.29 0.27 1171.27 50.91 34.56 REAL TIME * 10464.35 SEC DISK USED * 5.65 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 1.72 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 3 ( 3 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 223 ( 223 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1784 Number of doubly external CSFs: 1592220 Total number of CSFs: 1594005 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.78 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 121.32 Mwords without degradation in triples Integral transformation finished. Total CPU: 63.16 sec, npass= 1 Memory used: 62.42 MW Reference energy: -269.43651387 MP2 singlet pair energy: -0.35199378 MP2 triplet pair energy: -0.21090498 MP2 correlation energy: -0.56289876 MP2 total energy: -269.99941263 SCS-MP2 correlation energy: -0.55362230 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -269.99013617 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.19433219 -0.56857094 -270.00508481 -0.00567218 0.02317208 0.11D-01 0.67D-02 1 1 122.68 60.15 2 1.21436348 -0.56655330 -270.00306717 0.00201763 -0.01966788 0.41D-03 0.11D-02 2 2 182.84 60.95 3 1.22845093 -0.56754874 -270.00406261 -0.00099544 -0.00477814 0.28D-03 0.14D-03 3 3 242.38 60.96 4 1.23597254 -0.56724368 -270.00375755 0.00030506 -0.00211991 0.52D-04 0.24D-04 4 4 303.58 61.49 5 1.24008596 -0.56724356 -270.00375744 0.00000011 -0.00075589 0.79D-05 0.45D-05 5 5 363.14 61.45 6 1.24141044 -0.56723111 -270.00374498 0.00001246 -0.00013817 0.39D-05 0.67D-06 6 6 422.82 61.50 7 1.24199454 -0.56722707 -270.00374095 0.00000403 -0.00005578 0.80D-06 0.22D-06 6 2 468.99 59.44 8 1.24216913 -0.56724259 -270.00375646 -0.00001552 -0.00000660 0.10D-06 0.45D-07 6 1 508.06 57.00 9 1.24223381 -0.56724541 -270.00375928 -0.00000282 -0.00000294 0.17D-07 0.58D-08 6 3 547.01 55.08 10 1.24225327 -0.56724806 -270.00376193 -0.00000265 -0.00000119 0.15D-08 0.14D-08 6 4 586.01 53.53 11 1.24223875 -0.56724931 -270.00376318 -0.00000125 0.00000331 0.43D-09 0.21D-09 6 6 625.07 52.28 12 1.24224109 -0.56724960 -270.00376347 -0.00000029 0.00000027 0.43D-10 0.19D-10 6 5 664.05 51.23 13 1.24224011 -0.56724966 -270.00376353 -0.00000006 0.00000010 0.60D-11 0.47D-11 6 1 703.29 50.36 Norm of t1 vector: 0.14722857 S-energy: 0.00000036 T1 diagnostic: 0.02602658 D1 diagnostic: 0.06947728 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 6 6 1 1 2 2 -0.05247620 8 8 1 1 3 3 -0.11730384 Total CPU time for triples: 640.99 sec RESULTS ======= Reference energy -269.436513873495 CCSD singlet pair energy -0.389601137938 CCSD triplet pair energy -0.177648875393 CCSD correlation energy -0.567249658120 Triples (T) contribution -0.034391780852 Total correlation energy -0.601641438972 CCSD total energy -270.003763531615 CCSD[T] energy -270.041666719608 CCSD-T energy -270.037012536371 !CCSD(T) total energy -270.038155312466 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 63.90 3.68 67.58 73.59 CCSD iterations 639.46 13.44 652.90 654.76 Triples 640.99 3.76 644.75 645.12 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 4731140 Max. memory used in ccsd: 6083248 Max. memory used in cckext: 4396441 (13 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 390.53 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 12 51.73 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) HF CPU TIMES * 10851.02 1344.70 57.83 37.68 36.21 60.08 69.68 37.29 0.27 1171.27 50.91 REAL TIME * 11838.42 SEC DISK USED * 5.65 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 1.72 MB (current) ********************************************************************************************************************************** SETTING FINAL(7) = -270.03815531 AU SETTING CORRECT(7) = 3.98666202D-08 AU SETTING FINAL_CORRECT(7) = -270.03815527 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 390.56 500 610 900 970 1000 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1800 1380 700 H0 H01 SMH MOLCAS OPER GRID JKOP GEOM 2 5 50.55 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) CPU TIMES * 10851.24 0.21 1344.70 57.83 37.68 36.21 60.08 69.68 37.29 0.27 1171.27 REAL TIME * 11838.65 SEC DISK USED * 5.66 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 1.72 MB (current) ********************************************************************************************************************************** DO I = 8.00000000 SETTING BASIS = TZVP SETTING X = -1.75520000 SETTING Y = -3.01360000 ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 10 Library entry O P def2-TZVP selected for orbital group 10 Library entry O D def2-TZVP selected for orbital group 10 Library entry O F def2-TZVP selected for orbital group 10 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 -4.879601666 -4.277060601 1.824763010 2 H1 1.00 -3.882153195 -5.598151128 2.985939242 3 H2 1.00 -6.058643369 -3.115090684 2.985880660 4 H3 1.00 -6.023675877 -5.279915579 0.492887816 5 C2 6.00 -2.971626456 -2.604690776 0.399297240 6 H4 1.00 -3.969074927 -1.283577573 -0.761854425 7 H5 1.00 -1.792607430 -3.766658803 -0.761848756 8 C3 6.00 -1.324979583 -1.161370874 2.316199516 9 H6 1.00 -2.503998609 0.000593374 3.477347403 10 H7 1.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.316847294 14 O1 8.00 0.000000000 0.000000000 -5.694878649 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.316847294 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.755200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 179.99999915 12-11-13 129.14176229 NUCLEAR CHARGE: 46 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 32 ( 32A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 207.82308792 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.152E-03 0.381E-03 0.448E-03 0.520E-03 0.860E-03 0.917E-03 0.120E-02 0.125E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1070.072 MB (compressed) written to integral file ( 33.7%) Node minimum: 521.404 MB, node maximum: 548.667 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 396764832. AND WROTE 132246745. INTEGRALS IN 386 RECORDS. CPU TIME: 10.85 SEC, REAL TIME: 16.25 SEC SORT2 READ 264756486. AND WROTE 378001260. INTEGRALS IN 4186 RECORDS. CPU TIME: 5.47 SEC, REAL TIME: 13.54 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.81 500 610 700 900 950 970 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 5 50.55 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL INT EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CPU TIMES * 10886.64 35.40 0.21 1344.70 57.83 37.68 36.21 60.08 69.68 37.29 0.27 REAL TIME * 11889.47 SEC DISK USED * 5.66 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 52084 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 1.4 190390 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: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 23 Molecular orbital dump at record 2100.2 Initial occupancy: 23 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.93594886 669.949993 0.00399 0.00354 -0.78297 0 start 2 0.000D+00 0.784D-02 -266.33341753 650.459168 -3.17928 -2.78641 15.59858 1 diag 3 0.135D-01 0.235D-01 -269.96622936 651.180921 -0.03106 -0.02722 -3.23543 2 diag 4 0.131D-01 0.787D-02 -270.22092795 656.381621 0.02888 0.02537 0.87413 3 diag 5 0.392D-02 0.301D-02 -270.25182308 658.661840 -0.12896 -0.11294 0.80820 4 diag 6 0.171D-02 0.113D-02 -270.25721990 657.441782 -0.18970 -0.16619 0.73053 5 diag 7 0.549D-03 0.335D-03 -270.25765539 657.464230 -0.15390 -0.13481 0.77522 6 diag 8 0.172D-03 0.127D-03 -270.25774000 657.480941 -0.15305 -0.13406 0.72924 7 diag 9 0.607D-04 0.289D-04 -270.25774336 657.489325 -0.15482 -0.13562 0.72186 8 diag 10 0.191D-04 0.145D-04 -270.25774430 657.487161 -0.15475 -0.13555 0.72171 9 orth 11 0.596D-05 0.222D-05 -270.25774426 657.488377 -0.15437 -0.13523 0.72304 0 orth Final occupancy: 23 !RKS STATE 1.1 Energy -270.257744263100 Nuclear energy 207.82308792 One-electron energy -775.82792516 Two-electron energy 328.74418851 SCF exchange energy -36.68409350 Factor= 0.2000 Density functional -30.99709553 B88=-36.88577477 DIRAC=-33.18728344 LYP= -1.51423317 VWN5= -2.93592709 Virial quotient -1.00614495 !RKS STATE 1.1 Dipole moment -0.15437153 -0.13522508 0.72303807 Dipole moment /Debye -0.39234758 -0.34368535 1.83765910 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.221433 -10.358156 -10.229769 -10.186950 -10.167431 -10.146664 -1.087097 -0.826599 -0.727057 -0.638361 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.615096 -0.559447 -0.487383 -0.477338 -0.442507 -0.431946 -0.431522 -0.412099 -0.406382 -0.356614 21.1 22.1 23.1 24.1 25.1 -0.351965 -0.268757 -0.211484 -0.083494 -0.051246 HOMO 23.1 -0.211484 = -5.7548eV LUMO 24.1 -0.083494 = -2.2720eV LUMO-HOMO 0.127990 = 3.4828eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.81 500 610 700 900 950 970 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 52.13 1000 520 1800 9001 700 2100 BASIS MCVARS GRID CHANGE-E GEOM RKS PROGRAMS * TOTAL KS INT EMBED CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 10968.86 82.21 35.40 0.21 1344.70 57.83 37.68 36.21 60.08 69.68 37.29 REAL TIME * 11975.98 SEC DISK USED * 5.66 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 1.73 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(8) = -270.25774426 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Pipek-Mezey localisation finished (npass= 6 nrot= 67 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 15 nrot= 1610 Thresh= 0.10D-11 CPU= 0.01 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 1 nrot= 0 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Mulliken population on active atoms 1- 10 1.999997 2.000063 1.997826 0.002877 0.001416 0.000012 1.999962 0.003656 0.001484 2.058945 11- 20 0.015577 1.998210 0.003294 2.009678 0.010261 1.997936 1.997534 0.001531 0.001488 0.003685 21- 23 0.015645 1.086099 1.991262 Total population of LMOs on active atoms = 21.1984 Atoms in active region: C4 H8 C5 O1 MOs in active region: 22.1 23.1 17.1 3.1 16.1 12.1 7.1 1.1 2.1 14.1 10.1 Total number of electrons: 46.0000 Number of frozen electrons: 24.0000 Number of active electrons: 22.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Writing new orbitals to dump 5100.2 Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms = 99 Number of functions on enviorment atoms =135 Mulliken net orbital population of ALL AOs = 10.76680 Mulliken net orbital population of active AOs = 0.27343 Mulliken net orbital population on environment AOs =10.49337 ######################################################### Doing the large basis perturbative correction: Denkeep = 0.0000000 ######################################################### Functions on active atoms 1- 20 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 21- 40 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 41- 60 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 61- 80 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 81- 99 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Keeping basis centres : 1 [C] 2 [H] 3 [H] 4 [H] 5 [C] 6 [H] 7 [H] 8 [C] 9 [H] 10 [H] 11 [C] 12 [H] 13 [C] 14 [O] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Number of functions is being trimmed from 234 to 234 Full orthogonality measure -9.9586834177822309E-016 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Method before DFT isRKS Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 52084 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 0.1 Created sensible starting orbitals Active obital eigenvalues 1- 10 -19.221433 -10.358156 -10.229768 -1.087064 -0.704180 -0.583178 -0.486346 -0.435475 -0.432362 -0.378435 11- 20 -0.226434 -0.083494 -0.051246 -0.044021 0.031876 0.060783 0.083159 0.085135 0.110010 0.116557 21- 30 0.126424 0.136500 0.149562 0.153965 0.187992 0.195564 0.211829 0.220552 0.248367 0.261100 31- 40 0.262438 0.290979 0.291789 0.297692 0.307477 0.335787 0.374322 0.383095 0.388262 0.398031 41- 50 0.413372 0.432866 0.437998 0.450104 0.452961 0.475469 0.479594 0.494259 0.513848 0.513954 51- 60 0.527033 0.533556 0.559189 0.572087 0.594802 0.597827 0.624164 0.680917 0.695656 0.763441 61- 70 0.784852 0.794722 0.813038 0.849263 0.855840 0.869691 0.899182 0.933426 0.954925 0.960579 71- 80 1.007071 1.051479 1.068166 1.080517 1.096893 1.120059 1.144213 1.179602 1.183967 1.185967 81- 90 1.225203 1.294352 1.351108 1.368916 1.415886 1.454395 1.487725 1.491683 1.523153 1.525423 91-100 1.531172 1.539872 1.544370 1.545195 1.579513 1.592696 1.603270 1.618646 1.699972 1.755350 101-110 1.786886 1.810679 1.812583 1.839786 1.888521 1.916337 1.917867 1.953269 1.961890 1.967855 111-120 2.029318 2.084185 2.119254 2.152824 2.172510 2.189603 2.202539 2.256565 2.314124 2.340156 121-130 2.341885 2.378209 2.412278 2.462719 2.471893 2.497849 2.524545 2.556187 2.567882 2.587277 131-140 2.618847 2.629327 2.633953 2.643686 2.665074 2.672969 2.678909 2.722096 2.725411 2.733614 141-150 2.759794 2.815097 2.828492 2.875121 2.883177 2.903813 2.913102 2.933485 2.934400 2.971776 151-160 2.991728 3.019791 3.034807 3.042105 3.075002 3.084729 3.099369 3.118893 3.156459 3.170869 161-170 3.193941 3.202065 3.208460 3.263565 3.282378 3.339675 3.393286 3.398576 3.419201 3.434232 171-180 3.471288 3.512684 3.545954 3.547602 3.564900 3.568348 3.584984 3.590139 3.646616 3.777046 181-190 3.794153 3.826732 3.887891 3.913338 3.944959 3.979045 4.016322 4.098778 4.145360 4.154150 191-200 4.203564 4.237439 4.351220 4.372662 4.450033 4.469191 4.503308 4.584329 4.646715 4.700548 201-210 4.796462 4.886992 4.970733 5.049354 5.089051 5.089725 5.346208 5.352240 6.042382 6.081347 211-220 6.217605 6.219891 6.224944 6.715436 6.728302 6.907016 22.230174 22.375635 22.485555 22.652309 221-230 22.932360 43.678793************************************************************************************************ 231-234************************************************ Trimmed basis set is: Basis set: RE-BASIS Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag sucessfully set Writing new orbitals to dump 5100.2 Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.316847294 14 O1 8.00 0.000000000 0.000000000 -5.694878649 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.316847294 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.755200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 179.99999915 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 44.96932585 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.152E-03 0.381E-03 0.448E-03 0.520E-03 0.860E-03 0.917E-03 0.120E-02 0.125E-02 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ekern(old,new): -67.785847742337921 44.969325847682008 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 systems For open shell systems the priority is maintaining the corect occupations Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 55.41 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 4 2 0.44 8000 8001 PROGRAMS * TOTAL EMBED KS INT EMBED CCSD(T) HF KS INT EMBED KS CPU TIMES * 11032.10 63.24 82.21 35.40 0.21 1344.70 57.83 37.68 36.21 60.08 69.68 REAL TIME * 12040.00 SEC DISK USED * 5.66 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.316847294 14 O1 8.00 0.000000000 0.000000000 -5.694878649 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.316847294 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.755200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 179.99999915 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 44.96932585 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.152E-03 0.381E-03 0.448E-03 0.520E-03 0.860E-03 0.917E-03 0.120E-02 0.125E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1069.810 MB (compressed) written to integral file ( 33.7%) Node minimum: 510.132 MB, node maximum: 559.677 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 396764832. AND WROTE 132246745. INTEGRALS IN 386 RECORDS. CPU TIME: 11.37 SEC, REAL TIME: 15.71 SEC SORT2 READ 264756486. AND WROTE 378001260. INTEGRALS IN 3892 RECORDS. CPU TIME: 5.98 SEC, REAL TIME: 12.85 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 55.41 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT EMBED KS INT EMBED CCSD(T) HF KS INT EMBED CPU TIMES * 11068.84 36.72 63.24 82.21 35.40 0.21 1344.70 57.83 37.68 36.21 60.08 REAL TIME * 12089.44 SEC DISK USED * 5.66 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 52084 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 1.4 190390 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: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/canonical (state 1.0) Initial occupancy: 11 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.25774394 237.370372 0.92756 0.81279 -1.29766 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 52084 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.138D-04 -270.25774095 237.389570 0.92763 0.81285 -1.28578 1 diag 3 0.122D-04 0.417D-04 -270.25774430 237.374648 0.92765 0.81287 -1.29546 2 diag 4 0.946D-05 0.223D-05 -270.25774433 237.375070 0.92763 0.81285 -1.29485 3 diag 5 0.701D-06 0.105D-06 -270.25774431 237.374956 0.92761 0.81283 -1.29496 0 orth Final occupancy: 11 !RKS STATE 1.1 Energy -270.257744305597 Nuclear energy -67.78584774 One-electron energy -305.19270541 Two-electron energy 118.68747800 Projector correction 0.3286E-07 SCF exchange energy -18.86775578 Factor= 0.2000 Density functional -15.96666919 B88=-19.08924996 DIRAC=-17.13434946 LYP= -0.71492368 VWN5= -1.43459516 Virial quotient -1.78048393 !RKS STATE 1.1 Dipole moment 0.92761157 0.81283239 -1.29496049 Dipole moment /Debye 2.35759902 2.06587855 -3.29124568 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.221742 -10.358065 -10.229684 -1.087174 -0.704130 -0.583213 -0.486384 -0.435552 -0.432450 -0.378404 11.1 12.1 13.1 -0.226414 -0.083507 -0.051225 HOMO 11.1 -0.226414 = -6.1610eV LUMO 12.1 -0.083507 = -2.2723eV LUMO-HOMO 0.142907 = 3.8887eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 11 56.62 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 RKS PROGRAMS * TOTAL KS INT EMBED KS INT EMBED CCSD(T) HF KS INT CPU TIMES * 11103.78 34.94 36.72 63.24 82.21 35.40 0.21 1344.70 57.83 37.68 36.21 REAL TIME * 12125.97 SEC DISK USED * 5.66 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 1.73 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(8) = -270.25774431 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.38527974 207.186547 0.92761 0.81283 -1.29496 0 start 2 0.000D+00 0.472D-02 -269.41445704 205.825407 0.89023 0.78008 -1.14461 1 diag 3 0.162D-02 0.986D-03 -269.41652120 206.101533 0.88675 0.77699 -1.16640 2 diag 4 0.489D-03 0.563D-03 -269.41732081 206.188785 0.88685 0.77707 -1.12429 3 diag 5 0.182D-03 0.253D-03 -269.41750763 206.093375 0.88597 0.77630 -1.15547 4 diag 6 0.869D-04 0.765D-04 -269.41755817 206.113616 0.88559 0.77596 -1.15772 5 diag 7 0.607D-04 0.275D-04 -269.41756776 206.107286 0.88568 0.77605 -1.16898 6 diag 8 0.249D-04 0.209D-04 -269.41757159 206.105862 0.88550 0.77589 -1.17147 7 orth 9 0.174D-04 0.703D-05 -269.41757241 206.105753 0.88541 0.77581 -1.17418 8 diag 10 0.110D-04 0.224D-05 -269.41757247 206.105487 0.88536 0.77577 -1.17477 9 diag 11 0.319D-05 0.526D-06 -269.41757246 206.105492 0.88536 0.77577 -1.17477 0 orth Final occupancy: 11 !RHF STATE 1.1 Energy -269.417572463086 Nuclear energy -67.78584774 One-electron energy -304.68447072 Two-electron energy 103.05274595 Projector correction 0.4285E-07 Virial quotient -1.78117752 !RHF STATE 1.1 Dipole moment 0.88536438 0.77577031 -1.17476550 Dipole moment /Debye 2.25022440 1.97168230 -2.98576050 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.660016 -11.463143 -11.292360 -1.432647 -0.944050 -0.793914 -0.658117 -0.610291 -0.589254 -0.525069 11.1 12.1 13.1 -0.320629 0.076454 0.081585 HOMO 11.1 -0.320629 = -8.7247eV LUMO 12.1 0.076454 = 2.0804eV LUMO-HOMO 0.397083 = 10.8052eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 12 58.93 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL HF KS INT EMBED KS INT EMBED CCSD(T) HF KS CPU TIMES * 11152.22 48.43 34.94 36.72 63.24 82.21 35.40 0.21 1344.70 57.83 37.68 REAL TIME * 12176.87 SEC DISK USED * 5.66 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 1.73 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 3 ( 3 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 223 ( 223 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1784 Number of doubly external CSFs: 1592220 Total number of CSFs: 1594005 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.78 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 121.32 Mwords without degradation in triples Integral transformation finished. Total CPU: 61.88 sec, npass= 1 Memory used: 62.42 MW Reference energy: -269.41757251 MP2 singlet pair energy: -0.35292246 MP2 triplet pair energy: -0.21118273 MP2 correlation energy: -0.56410519 MP2 total energy: -269.98167770 SCS-MP2 correlation energy: -0.55490954 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -269.97248205 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.19710736 -0.56990184 -269.98747435 -0.00579665 0.02389653 0.11D-01 0.69D-02 1 1 117.46 55.59 2 1.21815596 -0.56788575 -269.98545826 0.00201608 -0.02011143 0.49D-03 0.12D-02 2 2 174.30 56.71 3 1.23370899 -0.56905379 -269.98662630 -0.00116804 -0.00505002 0.32D-03 0.16D-03 3 3 230.87 56.96 4 1.24255836 -0.56880111 -269.98637362 0.00025269 -0.00231181 0.75D-04 0.31D-04 4 4 286.29 56.78 5 1.24784647 -0.56883257 -269.98640508 -0.00003146 -0.00088388 0.13D-04 0.66D-05 5 5 344.40 57.23 6 1.24986072 -0.56882920 -269.98640171 0.00000337 -0.00019371 0.61D-05 0.10D-05 6 6 401.92 57.42 7 1.25081044 -0.56882773 -269.98640024 0.00000147 -0.00008156 0.11D-05 0.36D-06 6 2 459.01 57.50 8 1.25111155 -0.56884830 -269.98642081 -0.00002057 -0.00001228 0.14D-06 0.74D-07 6 1 516.06 57.55 9 1.25121763 -0.56885107 -269.98642358 -0.00000277 -0.00000540 0.22D-07 0.11D-07 6 3 571.91 57.45 10 1.25125228 -0.56885424 -269.98642675 -0.00000317 -0.00000166 0.16D-08 0.28D-08 6 4 628.56 57.45 11 1.25123118 -0.56885561 -269.98642812 -0.00000137 0.00000423 0.62D-09 0.45D-09 6 6 685.71 57.50 12 1.25123664 -0.56885595 -269.98642846 -0.00000034 0.00000031 0.50D-10 0.46D-10 6 5 742.87 57.54 13 1.25123489 -0.56885598 -269.98642849 -0.00000003 0.00000012 0.82D-11 0.79D-11 6 1 800.40 57.61 Norm of t1 vector: 0.15871111 S-energy: 0.00000046 T1 diagnostic: 0.02805643 D1 diagnostic: 0.07921492 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 8 8 1 1 3 3 -0.12332284 Total CPU time for triples: 763.37 sec RESULTS ======= Reference energy -269.417572509085 CCSD singlet pair energy -0.391138521790 CCSD triplet pair energy -0.177717915603 CCSD correlation energy -0.568855976750 Triples (T) contribution -0.035203275057 Total correlation energy -0.604059251807 CCSD total energy -269.986428485835 CCSD[T] energy -270.025327080630 CCSD-T energy -270.020445375314 !CCSD(T) total energy -270.021631760892 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 62.50 3.55 66.05 66.40 CCSD iterations 737.96 10.65 748.61 748.94 Triples 763.37 3.46 766.83 767.30 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 4731140 Max. memory used in ccsd: 6083248 Max. memory used in cckext: 4396441 (13 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 390.53 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 12 58.93 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) HF CPU TIMES * 12716.32 1564.08 48.43 34.94 36.72 63.24 82.21 35.40 0.21 1344.70 57.83 REAL TIME * 13759.99 SEC DISK USED * 5.67 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 1.73 MB (current) ********************************************************************************************************************************** SETTING FINAL(8) = -270.02163176 AU SETTING CORRECT(8) = 4.24964242D-08 AU SETTING FINAL_CORRECT(8) = -270.02163172 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 390.56 500 610 900 970 1000 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1800 1380 700 H0 H01 SMH MOLCAS OPER GRID JKOP GEOM 2 5 57.75 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) CPU TIMES * 12716.52 0.20 1564.08 48.43 34.94 36.72 63.24 82.21 35.40 0.21 1344.70 REAL TIME * 13760.20 SEC DISK USED * 5.68 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 1.73 MB (current) ********************************************************************************************************************************** DO I = 9.00000000 SETTING BASIS = TZVP SETTING X = -1.80520000 SETTING Y = -3.06360000 ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 10 Library entry O P def2-TZVP selected for orbital group 10 Library entry O D def2-TZVP selected for orbital group 10 Library entry O F def2-TZVP selected for orbital group 10 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 -4.879601666 -4.277060601 1.824763010 2 H1 1.00 -3.882153195 -5.598151128 2.985939242 3 H2 1.00 -6.058643369 -3.115090684 2.985880660 4 H3 1.00 -6.023675877 -5.279915579 0.492887816 5 C2 6.00 -2.971626456 -2.604690776 0.399297240 6 H4 1.00 -3.969074927 -1.283577573 -0.761854425 7 H5 1.00 -1.792607430 -3.766658803 -0.761848756 8 C3 6.00 -1.324979583 -1.161370874 2.316199516 9 H6 1.00 -2.503998609 0.000593374 3.477347403 10 H7 1.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.411333600 14 O1 8.00 0.000000000 0.000000000 -5.789364955 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.411333600 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.805200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 46 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 32 ( 32A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 206.85981769 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.153E-03 0.384E-03 0.459E-03 0.525E-03 0.923E-03 0.105E-02 0.123E-02 0.131E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1061.159 MB (compressed) written to integral file ( 33.5%) Node minimum: 456.655 MB, node maximum: 604.504 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 396372022. AND WROTE 131247930. INTEGRALS IN 382 RECORDS. CPU TIME: 13.13 SEC, REAL TIME: 17.59 SEC SORT2 READ 262727789. AND WROTE 378001260. INTEGRALS IN 3484 RECORDS. CPU TIME: 6.55 SEC, REAL TIME: 13.90 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.81 500 610 700 900 950 970 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 5 57.75 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL INT EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CPU TIMES * 12757.25 40.72 0.20 1564.08 48.43 34.94 36.72 63.24 82.21 35.40 0.21 REAL TIME * 13814.57 SEC DISK USED * 5.68 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 52008 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.3 190390 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: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 23 Molecular orbital dump at record 2100.2 Initial occupancy: 23 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.90695099 668.005309 0.00563 0.00495 -0.96792 0 start 2 0.000D+00 0.794D-02 -266.01878128 649.044274 -3.19046 -2.79638 16.40533 1 diag 3 0.136D-01 0.240D-01 -269.93426868 649.179097 -0.03598 -0.03156 -3.41032 2 diag 4 0.132D-01 0.806D-02 -270.20182680 654.414368 0.02663 0.02337 0.86516 3 diag 5 0.394D-02 0.312D-02 -270.23483649 656.757155 -0.13684 -0.11989 0.80317 4 diag 6 0.177D-02 0.119D-02 -270.24079814 655.475478 -0.19626 -0.17198 0.69824 5 diag 7 0.575D-03 0.349D-03 -270.24126253 655.498064 -0.15878 -0.13913 0.74906 6 diag 8 0.183D-03 0.139D-03 -270.24136542 655.517329 -0.15783 -0.13830 0.69722 7 diag 9 0.675D-04 0.330D-04 -270.24136988 655.526496 -0.15995 -0.14015 0.68935 8 diag 10 0.209D-04 0.152D-04 -270.24137091 655.524559 -0.15986 -0.14008 0.68937 9 orth 11 0.624D-05 0.233D-05 -270.24137093 655.524418 -0.15961 -0.13986 0.68991 9 diag 12 0.138D-05 0.715D-06 -270.24137093 655.525474 -0.15969 -0.13992 0.68978 0 orth Final occupancy: 23 !RKS STATE 1.1 Energy -270.241370929916 Nuclear energy 206.85981769 One-electron energy -773.87777670 Two-electron energy 327.76273719 SCF exchange energy -36.66667239 Factor= 0.2000 Density functional -30.98614910 B88=-36.87362068 DIRAC=-33.17367562 LYP= -1.51309830 VWN5= -2.93493967 Virial quotient -1.00616035 !RKS STATE 1.1 Dipole moment -0.15968576 -0.13992285 0.68978357 Dipole moment /Debye -0.40585414 -0.35562513 1.75314012 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.224802 -10.360567 -10.232037 -10.186187 -10.167307 -10.146986 -1.089568 -0.825682 -0.726041 -0.633024 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.614601 -0.561512 -0.486898 -0.473824 -0.442028 -0.433295 -0.432956 -0.412838 -0.406114 -0.356468 21.1 22.1 23.1 24.1 25.1 -0.351749 -0.268321 -0.208319 -0.085813 -0.066172 HOMO 23.1 -0.208319 = -5.6686eV LUMO 24.1 -0.085813 = -2.3351eV LUMO-HOMO 0.122506 = 3.3336eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.81 500 610 700 900 950 970 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 59.33 1000 520 1800 9001 700 2100 BASIS MCVARS GRID CHANGE-E GEOM RKS PROGRAMS * TOTAL KS INT EMBED CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 12845.82 88.57 40.72 0.20 1564.08 48.43 34.94 36.72 63.24 82.21 35.40 REAL TIME * 13913.79 SEC DISK USED * 5.68 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 1.73 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(9) = -270.24137093 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Pipek-Mezey localisation finished (npass= 6 nrot= 67 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 17 nrot= 1870 Thresh= 0.10D-11 CPU= 0.01 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 1 nrot= 0 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Mulliken population on active atoms 1- 10 1.999997 2.000063 1.997998 0.002870 0.001399 0.000012 1.999940 0.003099 0.001480 2.061838 11- 20 0.015359 1.998206 0.002737 2.008820 0.007438 1.997594 1.998164 0.001510 0.001482 0.004833 21- 23 0.015375 1.078568 1.989676 Total population of LMOs on active atoms = 21.1885 Atoms in active region: C4 H8 C5 O1 MOs in active region: 22.1 23.1 16.1 3.1 17.1 12.1 7.1 1.1 2.1 14.1 10.1 Total number of electrons: 46.0000 Number of frozen electrons: 24.0000 Number of active electrons: 22.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Writing new orbitals to dump 5100.2 Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms = 99 Number of functions on enviorment atoms =135 Mulliken net orbital population of ALL AOs = 10.78081 Mulliken net orbital population of active AOs = 0.27645 Mulliken net orbital population on environment AOs =10.50436 ######################################################### Doing the large basis perturbative correction: Denkeep = 0.0000000 ######################################################### Functions on active atoms 1- 20 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 21- 40 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 41- 60 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 61- 80 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 81- 99 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Keeping basis centres : 1 [C] 2 [H] 3 [H] 4 [H] 5 [C] 6 [H] 7 [H] 8 [C] 9 [H] 10 [H] 11 [C] 12 [H] 13 [C] 14 [O] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Number of functions is being trimmed from 234 to 234 Full orthogonality measure -9.3940080380574357E-016 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Method before DFT isRKS Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 52008 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.2 Created sensible starting orbitals Active obital eigenvalues 1- 10 -19.224802 -10.360567 -10.232037 -1.089541 -0.699714 -0.582924 -0.482451 -0.436583 -0.434045 -0.378034 11- 20 -0.223628 -0.085813 -0.066172 -0.049580 0.032183 0.061209 0.082683 0.085229 0.109500 0.116362 21- 30 0.126597 0.135356 0.149896 0.153579 0.187671 0.195344 0.210932 0.220499 0.246502 0.260734 31- 40 0.262562 0.290720 0.292125 0.296946 0.308076 0.334389 0.373047 0.381404 0.387796 0.398188 41- 50 0.413509 0.433100 0.437036 0.449971 0.452185 0.475629 0.479757 0.490642 0.509876 0.513506 51- 60 0.520926 0.533340 0.558259 0.569749 0.592108 0.598308 0.623072 0.678934 0.692662 0.758397 61- 70 0.780113 0.790871 0.812290 0.844274 0.854404 0.865803 0.897677 0.931556 0.953918 0.961308 71- 80 1.005016 1.047080 1.066547 1.078989 1.096364 1.120165 1.145368 1.178877 1.181985 1.187122 81- 90 1.219344 1.289519 1.341069 1.366660 1.414393 1.452191 1.481136 1.487031 1.517198 1.521275 91-100 1.529619 1.538473 1.545035 1.547514 1.579491 1.592468 1.599142 1.610518 1.695237 1.719183 101-110 1.787159 1.809073 1.811306 1.833801 1.888430 1.915678 1.916823 1.944488 1.962338 1.967228 111-120 2.022977 2.081394 2.108382 2.149995 2.166821 2.183405 2.197697 2.251892 2.311473 2.340079 121-130 2.340726 2.378154 2.410258 2.462643 2.473181 2.498279 2.521348 2.555173 2.568682 2.583879 131-140 2.617277 2.623617 2.630801 2.643396 2.663868 2.670238 2.677139 2.714280 2.726105 2.727565 141-150 2.756035 2.812893 2.828392 2.872684 2.894207 2.897931 2.913081 2.929915 2.931790 2.960540 151-160 2.984835 3.019126 3.032965 3.038067 3.063055 3.071288 3.082490 3.115902 3.144210 3.163027 161-170 3.182688 3.197402 3.204333 3.264749 3.276558 3.320369 3.383774 3.398182 3.416629 3.435662 171-180 3.467802 3.508971 3.542678 3.548877 3.564356 3.564676 3.586882 3.591649 3.640070 3.774503 181-190 3.777532 3.809427 3.881286 3.886572 3.944063 3.966819 4.002314 4.087523 4.137236 4.145636 191-200 4.201878 4.222666 4.345956 4.367168 4.444403 4.468383 4.494388 4.583969 4.628127 4.696820 201-210 4.771189 4.878851 4.947778 5.016106 5.086204 5.086690 5.340847 5.346184 6.013906 6.049653 211-220 6.213205 6.216494 6.221599 6.708743 6.719252 6.897639 22.175225 22.374934 22.481792 22.639030 221-230 22.909771 43.662995************************************************************************************************ 231-234************************************************ Trimmed basis set is: Basis set: RE-BASIS Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag sucessfully set Writing new orbitals to dump 5100.2 Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.411333600 14 O1 8.00 0.000000000 0.000000000 -5.789364955 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.411333600 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.805200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 44.49333283 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.153E-03 0.384E-03 0.459E-03 0.525E-03 0.923E-03 0.105E-02 0.123E-02 0.131E-02 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ekern(old,new): -68.307911719341590 44.493332829773692 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 systems For open shell systems the priority is maintaining the corect occupations Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 62.61 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 4 2 0.44 8000 8001 PROGRAMS * TOTAL EMBED KS INT EMBED CCSD(T) HF KS INT EMBED KS CPU TIMES * 12916.43 70.60 88.57 40.72 0.20 1564.08 48.43 34.94 36.72 63.24 82.21 REAL TIME * 13985.15 SEC DISK USED * 5.68 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.411333600 14 O1 8.00 0.000000000 0.000000000 -5.789364955 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.411333600 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.805200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 44.49333283 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.153E-03 0.384E-03 0.459E-03 0.525E-03 0.923E-03 0.105E-02 0.123E-02 0.131E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1061.159 MB (compressed) written to integral file ( 33.5%) Node minimum: 469.500 MB, node maximum: 591.659 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 396372022. AND WROTE 131247930. INTEGRALS IN 382 RECORDS. CPU TIME: 13.90 SEC, REAL TIME: 18.40 SEC SORT2 READ 262727789. AND WROTE 378001260. INTEGRALS IN 3582 RECORDS. CPU TIME: 5.23 SEC, REAL TIME: 12.11 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 62.61 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT EMBED KS INT EMBED CCSD(T) HF KS INT EMBED CPU TIMES * 12957.64 41.19 70.60 88.57 40.72 0.20 1564.08 48.43 34.94 36.72 63.24 REAL TIME * 14039.43 SEC DISK USED * 5.68 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 52008 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.3 190390 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: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/canonical (state 1.0) Initial occupancy: 11 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.24137089 236.286725 0.93250 0.81717 -1.33707 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 52008 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.328D-05 -270.24137061 236.282860 0.93259 0.81725 -1.34161 0 orth Final occupancy: 11 !RKS STATE 1.1 Energy -270.241370608641 Nuclear energy -68.30791172 One-electron energy -304.11929744 Two-electron energy 118.14142987 Projector correction 0.3197E-07 SCF exchange energy -18.85066683 Factor= 0.2000 Density functional -15.95559135 B88=-19.07689902 DIRAC=-17.12045150 LYP= -0.71383609 VWN5= -1.43358263 Virial quotient -1.78060910 !RKS STATE 1.1 Dipole moment 0.93258897 0.81724996 -1.34161187 Dipole moment /Debye 2.37024948 2.07710616 -3.40981391 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.225347 -10.360853 -10.231508 -1.089855 -0.699502 -0.583058 -0.482545 -0.436818 -0.434304 -0.377837 11.1 12.1 13.1 -0.223528 -0.085943 -0.066136 HOMO 11.1 -0.223528 = -6.0825eV LUMO 12.1 -0.085943 = -2.3386eV LUMO-HOMO 0.137585 = 3.7439eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 11 63.82 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 RKS PROGRAMS * TOTAL KS INT EMBED KS INT EMBED CCSD(T) HF KS INT CPU TIMES * 12972.95 15.31 41.19 70.60 88.57 40.72 0.20 1564.08 48.43 34.94 36.72 REAL TIME * 14055.46 SEC DISK USED * 5.68 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 1.73 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(9) = -270.24137061 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.36631272 206.121793 0.93259 0.81725 -1.34161 0 start 2 0.000D+00 0.473D-02 -269.39598394 204.751918 0.89450 0.78386 -1.19612 1 diag 3 0.160D-02 0.998D-03 -269.39822424 205.015520 0.89060 0.78040 -1.22639 2 diag 4 0.500D-03 0.581D-03 -269.39911273 205.112664 0.89067 0.78045 -1.18519 3 diag 5 0.187D-03 0.265D-03 -269.39935567 205.013638 0.88965 0.77955 -1.22078 4 diag 6 0.985D-04 0.889D-04 -269.39944129 205.033981 0.88912 0.77909 -1.22776 5 diag 7 0.788D-04 0.347D-04 -269.39945995 205.026184 0.88917 0.77913 -1.24300 6 diag 8 0.370D-04 0.266D-04 -269.39946684 205.024702 0.88889 0.77889 -1.24677 7 orth 9 0.257D-04 0.825D-05 -269.39946797 205.024771 0.88878 0.77879 -1.25005 8 diag 10 0.134D-04 0.259D-05 -269.39946805 205.024529 0.88874 0.77875 -1.25062 9 diag 11 0.340D-05 0.696D-06 -269.39946805 205.024526 0.88874 0.77876 -1.25062 0 orth Final occupancy: 11 !RHF STATE 1.1 Energy -269.399468049818 Nuclear energy -68.30791172 One-electron energy -303.60381939 Two-electron energy 102.51226302 Projector correction 0.4230E-07 Virial quotient -1.78129524 !RHF STATE 1.1 Dipole moment 0.88874194 0.77875595 -1.25061554 Dipole moment /Debye 2.25880874 1.97927056 -3.17853945 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.664895 -11.466995 -11.292922 -1.436731 -0.936453 -0.795819 -0.651892 -0.611699 -0.591650 -0.524001 11.1 12.1 13.1 -0.316590 0.073948 0.081448 HOMO 11.1 -0.316590 = -8.6148eV LUMO 12.1 0.073948 = 2.0122eV LUMO-HOMO 0.390538 = 10.6271eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 12 66.13 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL HF KS INT EMBED KS INT EMBED CCSD(T) HF KS CPU TIMES * 13022.33 49.37 15.31 41.19 70.60 88.57 40.72 0.20 1564.08 48.43 34.94 REAL TIME * 14107.97 SEC DISK USED * 5.68 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 1.73 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 3 ( 3 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 223 ( 223 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1784 Number of doubly external CSFs: 1592220 Total number of CSFs: 1594005 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.78 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 121.32 Mwords without degradation in triples Integral transformation finished. Total CPU: 47.68 sec, npass= 1 Memory used: 62.42 MW Reference energy: -269.39946809 MP2 singlet pair energy: -0.35332462 MP2 triplet pair energy: -0.21111557 MP2 correlation energy: -0.56444019 MP2 total energy: -269.96390828 SCS-MP2 correlation energy: -0.55535034 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -269.95481843 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.19949703 -0.57066579 -269.97013388 -0.00622560 0.02425228 0.12D-01 0.72D-02 1 1 88.87 41.10 2 1.22163931 -0.56870621 -269.96817430 0.00195958 -0.02050564 0.59D-03 0.13D-02 2 2 128.49 40.74 3 1.23898533 -0.57010264 -269.96957073 -0.00139643 -0.00535425 0.38D-03 0.19D-03 3 3 167.69 40.48 4 1.24960019 -0.56993612 -269.96940421 0.00016652 -0.00253984 0.11D-03 0.40D-04 4 4 206.09 40.14 5 1.25661797 -0.57001575 -269.96948383 -0.00007962 -0.00105573 0.20D-04 0.97D-05 5 5 244.25 39.89 6 1.25971805 -0.57002445 -269.96949254 -0.00000871 -0.00027377 0.89D-05 0.15D-05 6 6 282.32 39.72 7 1.26122081 -0.57002582 -269.96949391 -0.00000137 -0.00011655 0.15D-05 0.56D-06 6 2 321.31 39.71 8 1.26169973 -0.57005175 -269.96951984 -0.00002593 -0.00001984 0.18D-06 0.12D-06 6 1 360.32 39.70 9 1.26186846 -0.57005422 -269.96952230 -0.00000246 -0.00000933 0.31D-07 0.23D-07 6 3 398.75 39.63 10 1.26193038 -0.57005808 -269.96952617 -0.00000387 -0.00000254 0.17D-08 0.63D-08 6 4 436.49 39.50 11 1.26189976 -0.57005953 -269.96952762 -0.00000145 0.00000536 0.10D-08 0.11D-08 6 6 474.48 39.42 12 1.26191248 -0.57005997 -269.96952806 -0.00000044 0.00000032 0.77D-10 0.12D-09 6 5 512.28 39.34 13 1.26190894 -0.57005992 -269.96952801 0.00000005 0.00000014 0.17D-10 0.16D-10 6 1 550.03 39.26 Norm of t1 vector: 0.17334454 S-energy: 0.00000051 T1 diagnostic: 0.03064328 D1 diagnostic: 0.09054159 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) 8 1 3 0.05840966 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 6 6 1 1 1 1 -0.05882925 8 8 1 1 3 3 -0.12632063 Total CPU time for triples: 639.72 sec RESULTS ======= Reference energy -269.399468087795 CCSD singlet pair energy -0.392228350718 CCSD triplet pair energy -0.177832075413 CCSD correlation energy -0.570059918747 Triples (T) contribution -0.035972903432 Total correlation energy -0.606032822179 CCSD total energy -269.969528006543 CCSD[T] energy -270.009409187874 CCSD-T energy -270.004256642222 !CCSD(T) total energy -270.005500909975 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 48.26 3.41 51.67 52.56 CCSD iterations 501.83 8.19 510.02 510.41 Triples 639.72 2.92 642.64 643.02 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 4731140 Max. memory used in ccsd: 6083248 Max. memory used in cckext: 4396441 (13 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 390.53 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 12 66.13 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) HF CPU TIMES * 14212.39 1190.05 49.37 15.31 41.19 70.60 88.57 40.72 0.20 1564.08 48.43 REAL TIME * 15314.46 SEC DISK USED * 5.68 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 1.73 MB (current) ********************************************************************************************************************************** SETTING FINAL(9) = -270.00550091 AU SETTING CORRECT(9) = -3.21275081D-07 AU SETTING FINAL_CORRECT(9) = -270.00550123 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 390.56 500 610 900 970 1000 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1800 1380 700 H0 H01 SMH MOLCAS OPER GRID JKOP GEOM 2 5 64.95 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) CPU TIMES * 14212.59 0.19 1190.05 49.37 15.31 41.19 70.60 88.57 40.72 0.20 1564.08 REAL TIME * 15314.67 SEC DISK USED * 5.69 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 1.73 MB (current) ********************************************************************************************************************************** DO I = 10.00000000 SETTING BASIS = TZVP SETTING X = -1.85520000 SETTING Y = -3.11360000 ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 10 Library entry O P def2-TZVP selected for orbital group 10 Library entry O D def2-TZVP selected for orbital group 10 Library entry O F def2-TZVP selected for orbital group 10 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 -4.879601666 -4.277060601 1.824763010 2 H1 1.00 -3.882153195 -5.598151128 2.985939242 3 H2 1.00 -6.058643369 -3.115090684 2.985880660 4 H3 1.00 -6.023675877 -5.279915579 0.492887816 5 C2 6.00 -2.971626456 -2.604690776 0.399297240 6 H4 1.00 -3.969074927 -1.283577573 -0.761854425 7 H5 1.00 -1.792607430 -3.766658803 -0.761848756 8 C3 6.00 -1.324979583 -1.161370874 2.316199516 9 H6 1.00 -2.503998609 0.000593374 3.477347403 10 H7 1.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.505819906 14 O1 8.00 0.000000000 0.000000000 -5.883851261 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.505819906 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.855200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 46 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 32 ( 32A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 205.92597627 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.155E-03 0.387E-03 0.469E-03 0.529E-03 0.961E-03 0.116E-02 0.125E-02 0.140E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1052.770 MB (compressed) written to integral file ( 33.2%) Node minimum: 517.210 MB, node maximum: 535.560 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 395943620. AND WROTE 130246931. INTEGRALS IN 379 RECORDS. CPU TIME: 10.44 SEC, REAL TIME: 15.10 SEC SORT2 READ 260704381. AND WROTE 378001260. INTEGRALS IN 3946 RECORDS. CPU TIME: 4.83 SEC, REAL TIME: 12.92 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.81 500 610 700 900 950 970 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 5 64.95 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL INT EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CPU TIMES * 14247.15 34.54 0.19 1190.05 49.37 15.31 41.19 70.60 88.57 40.72 0.20 REAL TIME * 15364.02 SEC DISK USED * 5.69 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51880 points in CPU time 1.2 Computed new grid on record 1800.1 in CPU time 1.3 190390 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: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 23 Molecular orbital dump at record 2100.2 Initial occupancy: 23 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.87929737 666.134808 0.00592 0.00517 -1.14292 0 start 2 0.000D+00 0.803D-02 -265.73404786 647.607408 -3.17958 -2.78697 17.14094 1 diag 3 0.138D-01 0.244D-01 -269.90549360 647.242109 -0.04351 -0.03822 -3.56511 2 diag 4 0.133D-01 0.822D-02 -270.18333409 652.519322 0.02137 0.01868 0.88032 3 diag 5 0.397D-02 0.324D-02 -270.21848246 654.902146 -0.14817 -0.12989 0.80766 4 diag 6 0.184D-02 0.124D-02 -270.22502886 653.571093 -0.20526 -0.17994 0.67053 5 diag 7 0.602D-03 0.362D-03 -270.22551369 653.595139 -0.16582 -0.14537 0.72696 6 diag 8 0.194D-03 0.151D-03 -270.22563804 653.617510 -0.16490 -0.14456 0.66812 7 diag 9 0.755D-04 0.373D-04 -270.22564381 653.627644 -0.16743 -0.14678 0.66017 8 diag 10 0.227D-04 0.159D-04 -270.22564492 653.625831 -0.16733 -0.14669 0.66065 9 orth 11 0.648D-05 0.248D-05 -270.22564495 653.625569 -0.16708 -0.14648 0.66130 9 diag 12 0.136D-05 0.696D-06 -270.22564495 653.626545 -0.16715 -0.14654 0.66167 0 orth Final occupancy: 23 !RKS STATE 1.1 Energy -270.225644948135 Nuclear energy 205.92597627 One-electron energy -771.98836502 Two-electron energy 326.81327253 SCF exchange energy -36.65111986 Factor= 0.2000 Density functional -30.97652873 B88=-36.86304334 DIRAC=-33.16162811 LYP= -1.51202570 VWN5= -2.93403401 Virial quotient -1.00615175 !RKS STATE 1.1 Dipole moment -0.16715417 -0.14653766 0.66167070 Dipole moment /Debye -0.42483570 -0.37243719 1.68168902 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.227406 -10.362323 -10.233963 -10.185487 -10.167580 -10.147346 -1.091576 -0.825002 -0.725283 -0.628198 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.614206 -0.563388 -0.486555 -0.470036 -0.441702 -0.434748 -0.433823 -0.413436 -0.405916 -0.356451 21.1 22.1 23.1 24.1 25.1 -0.351662 -0.268064 -0.205293 -0.090138 -0.078049 HOMO 23.1 -0.205293 = -5.5863eV LUMO 24.1 -0.090138 = -2.4528eV LUMO-HOMO 0.115156 = 3.1335eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.81 500 610 700 900 950 970 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 66.53 1000 520 1800 9001 700 2100 BASIS MCVARS GRID CHANGE-E GEOM RKS PROGRAMS * TOTAL KS INT EMBED CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 14326.96 79.81 34.54 0.19 1190.05 49.37 15.31 41.19 70.60 88.57 40.72 REAL TIME * 15447.41 SEC DISK USED * 5.69 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 1.73 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(10) = -270.22564495 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Pipek-Mezey localisation finished (npass= 6 nrot= 66 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 14 nrot= 1509 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 1 nrot= 0 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Mulliken population on active atoms 1- 10 1.999998 2.000063 1.998164 0.002868 0.001383 0.000011 1.999922 0.002568 0.001481 2.064725 11- 20 0.015060 1.998218 0.002225 2.007973 1.998359 1.997671 0.004019 0.001516 0.001484 0.006322 21- 23 0.015058 1.070647 1.987988 Total population of LMOs on active atoms = 21.1777 Atoms in active region: C4 H8 C5 O1 MOs in active region: 22.1 23.1 16.1 3.1 12.1 15.1 7.1 1.1 2.1 14.1 10.1 Total number of electrons: 46.0000 Number of frozen electrons: 24.0000 Number of active electrons: 22.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Writing new orbitals to dump 5100.2 Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms = 99 Number of functions on enviorment atoms =135 Mulliken net orbital population of ALL AOs = 10.79786 Mulliken net orbital population of active AOs = 0.27984 Mulliken net orbital population on environment AOs =10.51802 ######################################################### Doing the large basis perturbative correction: Denkeep = 0.0000000 ######################################################### Functions on active atoms 1- 20 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 21- 40 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 41- 60 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 61- 80 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 81- 99 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Keeping basis centres : 1 [C] 2 [H] 3 [H] 4 [H] 5 [C] 6 [H] 7 [H] 8 [C] 9 [H] 10 [H] 11 [C] 12 [H] 13 [C] 14 [O] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Number of functions is being trimmed from 234 to 234 Full orthogonality measure -1.8781449192887883E-015 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Method before DFT isRKS Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51880 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 0.1 Created sensible starting orbitals Active obital eigenvalues 1- 10 -19.227406 -10.362323 -10.233962 -1.091554 -0.695870 -0.582763 -0.478034 -0.437541 -0.435411 -0.377498 11- 20 -0.220988 -0.090138 -0.078049 -0.054524 0.032443 0.061581 0.082342 0.085276 0.109062 0.116192 21- 30 0.126708 0.134272 0.150172 0.153296 0.187288 0.194974 0.210396 0.220360 0.244807 0.260345 31- 40 0.262548 0.290495 0.292336 0.296415 0.308580 0.333165 0.371728 0.379746 0.387360 0.398233 41- 50 0.413577 0.433201 0.435418 0.449293 0.451807 0.475690 0.479872 0.487160 0.506870 0.512803 51- 60 0.515638 0.533361 0.557779 0.567551 0.589666 0.598774 0.622051 0.677104 0.689676 0.753311 61- 70 0.775465 0.787044 0.811887 0.838934 0.853291 0.862241 0.896331 0.929906 0.952919 0.962159 71- 80 1.002719 1.042851 1.064417 1.077751 1.095619 1.120175 1.145907 1.172009 1.182306 1.190762 81- 90 1.213591 1.285339 1.329612 1.364715 1.412968 1.447440 1.472769 1.486497 1.509068 1.519246 91-100 1.528020 1.537001 1.544844 1.550385 1.579405 1.592154 1.595825 1.602449 1.674334 1.705722 101-110 1.787312 1.807676 1.809260 1.828826 1.888232 1.914856 1.914942 1.936669 1.962499 1.966891 111-120 2.016197 2.078985 2.099306 2.146213 2.159458 2.178112 2.194759 2.247821 2.308238 2.339769 121-130 2.339903 2.377875 2.408207 2.461806 2.474326 2.498585 2.518237 2.553913 2.569334 2.578558 131-140 2.614780 2.620068 2.628148 2.642827 2.663493 2.666307 2.674288 2.705669 2.719363 2.731040 141-150 2.753101 2.810509 2.826921 2.865916 2.885534 2.908950 2.922714 2.926630 2.929695 2.948596 151-160 2.979690 3.018425 3.027300 3.028480 3.045648 3.060747 3.070958 3.112428 3.136005 3.156899 161-170 3.173432 3.194346 3.200709 3.266213 3.272129 3.304781 3.376655 3.397634 3.414661 3.437316 171-180 3.464792 3.505605 3.538801 3.550126 3.561843 3.564976 3.583707 3.599598 3.632919 3.746837 181-190 3.772038 3.805031 3.857825 3.877734 3.943456 3.947266 3.994418 4.081413 4.122356 4.144963 191-200 4.198945 4.210582 4.342121 4.360936 4.437747 4.467726 4.484386 4.583490 4.601527 4.693542 201-210 4.745996 4.869943 4.929275 4.997560 5.083830 5.084205 5.336587 5.341343 5.988502 6.021381 211-220 6.206869 6.213736 6.218786 6.703106 6.711369 6.889934 22.123453 22.374291 22.478445 22.624938 221-230 22.880980 43.649375************************************************************************************************ 231-234************************************************ Trimmed basis set is: Basis set: RE-BASIS Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag sucessfully set Writing new orbitals to dump 5100.2 Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.505819906 14 O1 8.00 0.000000000 0.000000000 -5.883851261 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.505819906 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.855200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 44.03912528 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.155E-03 0.387E-03 0.469E-03 0.529E-03 0.961E-03 0.116E-02 0.125E-02 0.140E-02 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ekern(old,new): -68.810836574802607 44.039125281294766 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 systems For open shell systems the priority is maintaining the corect occupations Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 69.81 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 4 2 0.44 8000 8001 PROGRAMS * TOTAL EMBED KS INT EMBED CCSD(T) HF KS INT EMBED KS CPU TIMES * 14389.54 62.57 79.81 34.54 0.19 1190.05 49.37 15.31 41.19 70.60 88.57 REAL TIME * 15510.68 SEC DISK USED * 5.69 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.505819906 14 O1 8.00 0.000000000 0.000000000 -5.883851261 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.505819906 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.855200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 44.03912528 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.155E-03 0.387E-03 0.469E-03 0.529E-03 0.961E-03 0.116E-02 0.125E-02 0.140E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1052.770 MB (compressed) written to integral file ( 33.2%) Node minimum: 507.249 MB, node maximum: 545.522 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 395943620. AND WROTE 130246931. INTEGRALS IN 379 RECORDS. CPU TIME: 11.31 SEC, REAL TIME: 15.69 SEC SORT2 READ 260704381. AND WROTE 378001260. INTEGRALS IN 3870 RECORDS. CPU TIME: 5.09 SEC, REAL TIME: 12.18 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 69.81 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT EMBED KS INT EMBED CCSD(T) HF KS INT EMBED CPU TIMES * 14425.18 35.63 62.57 79.81 34.54 0.19 1190.05 49.37 15.31 41.19 70.60 REAL TIME * 15559.14 SEC DISK USED * 5.69 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51880 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.4 190390 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: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/canonical (state 1.0) Initial occupancy: 11 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.22564496 235.245062 0.93816 0.82212 -1.37909 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51880 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.546D-06 -270.22564494 235.246371 0.93819 0.82214 -1.37863 0 orth Final occupancy: 11 !RKS STATE 1.1 Energy -270.225644935383 Nuclear energy -68.81083657 One-electron energy -303.09211031 Two-electron energy 117.62318529 Projector correction 0.3941E-07 SCF exchange energy -18.83560415 Factor= 0.2000 Density functional -15.94588338 B88=-19.06618027 DIRAC=-17.10814511 LYP= -0.71281343 VWN5= -1.43264789 Virial quotient -1.78063957 !RKS STATE 1.1 Dipole moment 0.93818582 0.82214340 -1.37863278 Dipole moment /Debye 2.38447431 2.08954321 -3.50390551 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.227360 -10.362316 -10.233994 -1.091533 -0.695885 -0.582753 -0.478029 -0.437525 -0.435393 -0.377511 11.1 12.1 13.1 -0.220996 -0.090137 -0.078049 HOMO 11.1 -0.220996 = -6.0136eV LUMO 12.1 -0.090137 = -2.4527eV LUMO-HOMO 0.130859 = 3.5609eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 11 71.02 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 RKS PROGRAMS * TOTAL KS INT EMBED KS INT EMBED CCSD(T) HF KS INT CPU TIMES * 14441.14 15.95 35.63 62.57 79.81 34.54 0.19 1190.05 49.37 15.31 41.19 REAL TIME * 15575.82 SEC DISK USED * 5.69 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 1.73 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(10) = -270.22564494 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.34824488 205.109404 0.93819 0.82214 -1.37863 0 start 2 0.000D+00 0.473D-02 -269.37848981 203.721400 0.89948 0.78824 -1.25095 1 diag 3 0.159D-02 0.101D-02 -269.38098080 203.985339 0.89485 0.78414 -1.28113 2 diag 4 0.512D-03 0.590D-03 -269.38196493 204.085577 0.89496 0.78424 -1.24634 3 diag 5 0.194D-03 0.280D-03 -269.38228802 203.984091 0.89376 0.78318 -1.28638 4 diag 6 0.113D-03 0.104D-03 -269.38242843 204.005946 0.89302 0.78254 -1.29832 5 diag 7 0.103D-03 0.430D-04 -269.38246052 203.997010 0.89302 0.78253 -1.31803 6 diag 8 0.514D-04 0.320D-04 -269.38247118 203.995625 0.89266 0.78221 -1.32311 7 orth 9 0.347D-04 0.919D-05 -269.38247251 203.996002 0.89254 0.78211 -1.32664 8 diag 10 0.148D-04 0.294D-05 -269.38247263 203.995801 0.89250 0.78208 -1.32717 9 diag 11 0.354D-05 0.883D-06 -269.38247263 203.995810 0.89250 0.78208 -1.32716 9 diag 12 0.779D-06 0.366D-06 -269.38247265 203.995774 0.89251 0.78208 -1.32716 0 orth Final occupancy: 11 !RHF STATE 1.1 Energy -269.382472649719 Nuclear energy -68.81083657 One-electron energy -302.56952329 Two-electron energy 101.99788718 Projector correction 0.3675E-07 Virial quotient -1.78128955 !RHF STATE 1.1 Dipole moment 0.89250657 0.78208280 -1.32716270 Dipole moment /Debye 2.26837684 1.98772602 -3.37309018 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.669370 -11.469675 -11.292303 -1.440481 -0.929227 -0.797899 -0.645620 -0.612774 -0.594148 -0.522262 11.1 12.1 13.1 -0.313116 0.070263 0.081505 HOMO 11.1 -0.313116 = -8.5203eV LUMO 12.1 0.070263 = 1.9120eV LUMO-HOMO 0.383379 = 10.4323eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 12 73.33 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL HF KS INT EMBED KS INT EMBED CCSD(T) HF KS CPU TIMES * 14500.43 59.29 15.95 35.63 62.57 79.81 34.54 0.19 1190.05 49.37 15.31 REAL TIME * 15637.91 SEC DISK USED * 5.69 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 1.73 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 3 ( 3 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 223 ( 223 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1784 Number of doubly external CSFs: 1592220 Total number of CSFs: 1594005 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.78 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 121.32 Mwords without degradation in triples Integral transformation finished. Total CPU: 54.99 sec, npass= 1 Memory used: 62.42 MW Reference energy: -269.38247269 MP2 singlet pair energy: -0.35312390 MP2 triplet pair energy: -0.21060908 MP2 correlation energy: -0.56373298 MP2 total energy: -269.94620567 SCS-MP2 correlation energy: -0.55479433 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -269.93726702 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.20138084 -0.57073754 -269.95321023 -0.00700456 0.02415154 0.13D-01 0.74D-02 1 1 94.08 38.96 2 1.22466176 -0.56889971 -269.95137239 0.00183783 -0.02083103 0.71D-03 0.13D-02 2 2 133.79 39.67 3 1.24411570 -0.57058562 -269.95305831 -0.00168591 -0.00568301 0.46D-03 0.23D-03 3 3 173.46 39.86 4 1.25698968 -0.57054883 -269.95302152 0.00003679 -0.00280386 0.14D-03 0.54D-04 4 4 213.19 39.97 5 1.26647816 -0.57070061 -269.95317330 -0.00015178 -0.00128177 0.30D-04 0.14D-04 5 5 252.73 40.00 6 1.27121455 -0.57072439 -269.95319708 -0.00002378 -0.00038468 0.12D-04 0.22D-05 6 6 292.29 40.03 7 1.27349872 -0.57072863 -269.95320131 -0.00000424 -0.00016131 0.20D-05 0.83D-06 6 2 331.98 40.08 8 1.27421110 -0.57076019 -269.95323288 -0.00003157 -0.00002931 0.25D-06 0.19D-06 6 1 371.41 40.07 9 1.27446937 -0.57076234 -269.95323503 -0.00000215 -0.00001471 0.46D-07 0.47D-07 6 3 411.27 40.11 10 1.27457911 -0.57076704 -269.95323973 -0.00000470 -0.00000430 0.21D-08 0.14D-07 6 4 451.10 40.16 11 1.27457428 -0.57076761 -269.95324029 -0.00000056 0.00000247 0.86D-09 0.30D-08 6 5 490.74 40.16 12 1.27458386 -0.57076838 -269.95324107 -0.00000077 0.00000159 0.33D-09 0.41D-09 6 6 530.39 40.17 Norm of t1 vector: 0.19063583 S-energy: 0.00000149 T1 diagnostic: 0.03369997 D1 diagnostic: 0.10300215 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) 8 1 4 0.07404066 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 6 6 1 1 1 1 -0.05266468 8 8 1 1 4 4 -0.12657551 Total CPU time for triples: 653.96 sec RESULTS ======= Reference energy -269.382472688374 CCSD singlet pair energy -0.392814621152 CCSD triplet pair energy -0.177955242933 CCSD correlation energy -0.570768378504 Triples (T) contribution -0.036677573070 Total correlation energy -0.607445951574 CCSD total energy -269.953241066877 CCSD[T] energy -269.994063483350 CCSD-T energy -269.988591786204 !CCSD(T) total energy -269.989918639948 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 55.56 2.79 58.35 58.75 CCSD iterations 474.89 6.61 481.50 482.06 Triples 653.96 2.42 656.38 656.82 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 4731140 Max. memory used in ccsd: 6083248 Max. memory used in cckext: 4396441 (12 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 390.53 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 12 73.33 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) HF CPU TIMES * 15685.19 1184.75 59.29 15.95 35.63 62.57 79.81 34.54 0.19 1190.05 49.37 REAL TIME * 16836.20 SEC DISK USED * 5.70 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 1.73 MB (current) ********************************************************************************************************************************** SETTING FINAL(10) = -269.98991864 AU SETTING CORRECT(10) = -1.27520821D-08 AU SETTING FINAL_CORRECT(10) = -269.98991865 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 390.56 500 610 900 970 1000 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1800 1380 700 H0 H01 SMH MOLCAS OPER GRID JKOP GEOM 2 5 72.15 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) CPU TIMES * 15685.48 0.29 1184.75 59.29 15.95 35.63 62.57 79.81 34.54 0.19 1190.05 REAL TIME * 16836.51 SEC DISK USED * 5.70 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 1.73 MB (current) ********************************************************************************************************************************** DO I = 11.00000000 SETTING BASIS = TZVP SETTING X = -1.90520000 SETTING Y = -3.16360000 ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 10 Library entry O P def2-TZVP selected for orbital group 10 Library entry O D def2-TZVP selected for orbital group 10 Library entry O F def2-TZVP selected for orbital group 10 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 -4.879601666 -4.277060601 1.824763010 2 H1 1.00 -3.882153195 -5.598151128 2.985939242 3 H2 1.00 -6.058643369 -3.115090684 2.985880660 4 H3 1.00 -6.023675877 -5.279915579 0.492887816 5 C2 6.00 -2.971626456 -2.604690776 0.399297240 6 H4 1.00 -3.969074927 -1.283577573 -0.761854425 7 H5 1.00 -1.792607430 -3.766658803 -0.761848756 8 C3 6.00 -1.324979583 -1.161370874 2.316199516 9 H6 1.00 -2.503998609 0.000593374 3.477347403 10 H7 1.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.600306213 14 O1 8.00 0.000000000 0.000000000 -5.978337568 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.600306213 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.905200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 179.99999879 12-11-13 129.14176229 NUCLEAR CHARGE: 46 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 32 ( 32A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 205.01993668 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.157E-03 0.390E-03 0.477E-03 0.533E-03 0.985E-03 0.121E-02 0.131E-02 0.152E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1044.120 MB (compressed) written to integral file ( 33.0%) Node minimum: 463.471 MB, node maximum: 580.649 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 395360043. AND WROTE 129238738. INTEGRALS IN 376 RECORDS. CPU TIME: 11.97 SEC, REAL TIME: 17.13 SEC SORT2 READ 258685479. AND WROTE 378001260. INTEGRALS IN 4430 RECORDS. CPU TIME: 6.11 SEC, REAL TIME: 13.07 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.81 500 610 700 900 950 970 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 5 72.15 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL INT EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CPU TIMES * 15725.99 40.50 0.29 1184.75 59.29 15.95 35.63 62.57 79.81 34.54 0.19 REAL TIME * 16891.33 SEC DISK USED * 5.70 GB SF USED * 526.27 MB GA USED * 1.73 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 52180 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.3 190390 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: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 23 Molecular orbital dump at record 2100.2 Initial occupancy: 23 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.85329691 664.332035 0.00476 0.00420 -1.30690 0 start 2 0.000D+00 0.811D-02 -265.47748254 646.150955 -3.15645 -2.76659 17.81849 1 diag 3 0.139D-01 0.247D-01 -269.87953390 645.367110 -0.05346 -0.04690 -3.70314 2 diag 4 0.135D-01 0.834D-02 -270.16556771 650.690089 0.01323 0.01162 0.91408 3 diag 5 0.402D-02 0.335D-02 -270.20290577 653.094139 -0.16322 -0.14302 0.81823 4 diag 6 0.189D-02 0.129D-02 -270.21003548 651.725707 -0.21730 -0.19043 0.64673 5 diag 7 0.629D-03 0.372D-03 -270.21053130 651.752538 -0.17545 -0.15375 0.70837 6 diag 8 0.204D-03 0.164D-03 -270.21067974 651.778476 -0.17482 -0.15319 0.64161 7 diag 9 0.846D-04 0.419D-04 -270.21068717 651.789612 -0.17781 -0.15582 0.63418 8 diag 10 0.245D-04 0.166D-04 -270.21068837 651.787761 -0.17770 -0.15572 0.63545 9 orth 11 0.674D-05 0.281D-05 -270.21068840 651.787362 -0.17746 -0.15551 0.63630 9 diag 12 0.140D-05 0.805D-06 -270.21068839 651.788154 -0.17753 -0.15557 0.63753 0 orth Final occupancy: 23 !RKS STATE 1.1 Energy -270.210688393667 Nuclear energy 205.01993668 One-electron energy -770.15664344 Two-electron energy 325.89407690 SCF exchange energy -36.63727185 Factor= 0.2000 Density functional -30.96805854 B88=-36.85382699 DIRAC=-33.15093540 LYP= -1.51101211 VWN5= -2.93320246 Virial quotient -1.00612547 !RKS STATE 1.1 Dipole moment -0.17752851 -0.15556930 0.63752793 Dipole moment /Debye -0.45120291 -0.39539182 1.62032823 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.229598 -10.363378 -10.235371 -10.184815 -10.168071 -10.147908 -1.093255 -0.824483 -0.724735 -0.623885 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.613824 -0.565097 -0.486320 -0.466055 -0.441494 -0.435968 -0.434529 -0.413984 -0.405793 -0.356561 21.1 22.1 23.1 24.1 25.1 -0.351689 -0.267926 -0.202350 -0.099895 -0.083219 HOMO 23.1 -0.202350 = -5.5062eV LUMO 24.1 -0.099895 = -2.7183eV LUMO-HOMO 0.102455 = 2.7879eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.81 500 610 700 900 950 970 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 73.73 1000 520 1800 9001 700 2100 BASIS MCVARS GRID CHANGE-E GEOM RKS PROGRAMS * TOTAL KS INT EMBED CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 15812.25 86.26 40.50 0.29 1184.75 59.29 15.95 35.63 62.57 79.81 34.54 REAL TIME * 16980.93 SEC DISK USED * 5.70 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.74 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(11) = -270.21068839 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Pipek-Mezey localisation finished (npass= 6 nrot= 66 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 16 nrot= 1729 Thresh= 0.10D-11 CPU= 0.01 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 1 nrot= 0 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Mulliken population on active atoms 1- 10 1.999998 2.000064 1.998323 0.002868 0.001368 0.000011 1.999908 0.002075 0.001560 2.067594 11- 20 0.014619 1.998252 0.001737 2.007142 1.998526 1.997767 0.000088 0.001493 0.001497 0.008231 21- 23 0.014609 1.062162 1.986201 Total population of LMOs on active atoms = 21.1661 Atoms in active region: C4 H8 C5 O1 MOs in active region: 22.1 23.1 16.1 12.1 3.1 15.1 7.1 1.1 2.1 14.1 10.1 Total number of electrons: 46.0000 Number of frozen electrons: 24.0000 Number of active electrons: 22.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Writing new orbitals to dump 5100.2 Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms = 99 Number of functions on enviorment atoms =135 Mulliken net orbital population of ALL AOs = 10.81731 Mulliken net orbital population of active AOs = 0.28365 Mulliken net orbital population on environment AOs =10.53366 ######################################################### Doing the large basis perturbative correction: Denkeep = 0.0000000 ######################################################### Functions on active atoms 1- 20 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 21- 40 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 41- 60 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 61- 80 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 81- 99 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Keeping basis centres : 1 [C] 2 [H] 3 [H] 4 [H] 5 [C] 6 [H] 7 [H] 8 [C] 9 [H] 10 [H] 11 [C] 12 [H] 13 [C] 14 [O] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Number of functions is being trimmed from 234 to 234 Full orthogonality measure -9.1765934989531276E-016 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Method before DFT isRKS Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 52180 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 0.2 Created sensible starting orbitals Active obital eigenvalues 1- 10 -19.229598 -10.363378 -10.235370 -1.093238 -0.692476 -0.582662 -0.473245 -0.438380 -0.436548 -0.376758 11- 20 -0.218458 -0.099895 -0.083219 -0.058847 0.032663 0.061940 0.082121 0.085301 0.108667 0.116025 21- 30 0.126800 0.133227 0.150398 0.153066 0.186845 0.194512 0.210160 0.220148 0.243266 0.259938 31- 40 0.262437 0.290291 0.292446 0.296112 0.308998 0.332104 0.370348 0.378147 0.386903 0.398168 41- 50 0.413582 0.433089 0.433222 0.448268 0.451789 0.475533 0.479946 0.484417 0.503724 0.511680 51- 60 0.511920 0.533527 0.557534 0.565474 0.587490 0.599242 0.621047 0.675455 0.686743 0.748248 61- 70 0.771123 0.783124 0.811688 0.833654 0.852260 0.859007 0.895121 0.928418 0.951915 0.963038 71- 80 1.000054 1.038828 1.061805 1.076751 1.094600 1.120092 1.145839 1.165426 1.182215 1.192895 81- 90 1.208299 1.281153 1.317315 1.363172 1.411377 1.439644 1.467463 1.486024 1.501315 1.516994 91-100 1.526348 1.535472 1.544601 1.552258 1.579253 1.591681 1.593144 1.594885 1.650260 1.703147 101-110 1.787385 1.806247 1.806479 1.825036 1.887892 1.911341 1.914098 1.930707 1.962323 1.966604 111-120 2.008927 2.075871 2.092529 2.141611 2.151158 2.173826 2.193039 2.244180 2.304422 2.339000 121-130 2.339602 2.377274 2.405795 2.460080 2.475354 2.498783 2.514939 2.552465 2.569833 2.570880 131-140 2.611641 2.618507 2.626039 2.642038 2.661048 2.664148 2.670407 2.698696 2.713627 2.733643 141-150 2.750623 2.807235 2.824543 2.853135 2.879133 2.922273 2.927224 2.927320 2.932421 2.936550 151-160 2.975351 3.012773 3.014652 3.018251 3.027742 3.055413 3.066040 3.108769 3.131464 3.152513 161-170 3.167391 3.191779 3.197361 3.266829 3.268646 3.292759 3.371501 3.396972 3.413424 3.438740 171-180 3.462520 3.502819 3.534405 3.551244 3.559487 3.565560 3.580549 3.607651 3.624957 3.714963 181-190 3.769503 3.803700 3.828581 3.875380 3.926735 3.942942 3.990045 4.077943 4.109690 4.143483 191-200 4.192591 4.202623 4.339312 4.352742 4.427460 4.467119 4.473536 4.570896 4.582939 4.690401 201-210 4.726999 4.861625 4.916978 4.986170 5.081763 5.082056 5.333154 5.337400 5.966105 5.996579 211-220 6.198570 6.211380 6.216321 6.698334 6.704563 6.883691 22.076114 22.373525 22.475164 22.608363 221-230 22.848499 43.637341************************************************************************************************ 231-234************************************************ Trimmed basis set is: Basis set: RE-BASIS Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag sucessfully set Writing new orbitals to dump 5100.2 Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.600306213 14 O1 8.00 0.000000000 0.000000000 -5.978337568 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.600306213 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.905200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 179.99999879 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 43.60516652 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.157E-03 0.390E-03 0.477E-03 0.533E-03 0.985E-03 0.121E-02 0.131E-02 0.152E-02 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ekern(old,new): -69.296896591612153 43.605166519389634 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 systems For open shell systems the priority is maintaining the corect occupations Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 77.01 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 4 2 0.44 8000 8001 PROGRAMS * TOTAL EMBED KS INT EMBED CCSD(T) HF KS INT EMBED KS CPU TIMES * 15877.57 65.31 86.26 40.50 0.29 1184.75 59.29 15.95 35.63 62.57 79.81 REAL TIME * 17048.28 SEC DISK USED * 5.70 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.600306213 14 O1 8.00 0.000000000 0.000000000 -5.978337568 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.600306213 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.905200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 179.99999879 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 43.60516652 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.157E-03 0.390E-03 0.477E-03 0.533E-03 0.985E-03 0.121E-02 0.131E-02 0.152E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1044.120 MB (compressed) written to integral file ( 33.0%) Node minimum: 500.695 MB, node maximum: 543.425 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 395360043. AND WROTE 129238738. INTEGRALS IN 376 RECORDS. CPU TIME: 12.48 SEC, REAL TIME: 17.82 SEC SORT2 READ 258685479. AND WROTE 378001260. INTEGRALS IN 4146 RECORDS. CPU TIME: 4.92 SEC, REAL TIME: 11.00 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 77.01 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT EMBED KS INT EMBED CCSD(T) HF KS INT EMBED CPU TIMES * 15918.37 40.80 65.31 86.26 40.50 0.29 1184.75 59.29 15.95 35.63 62.57 REAL TIME * 17102.55 SEC DISK USED * 5.70 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 52180 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.2 190390 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: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/canonical (state 1.0) Initial occupancy: 11 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.21068829 234.247191 0.94450 0.82771 -1.42011 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 52180 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.646D-05 -270.21068694 234.258170 0.94438 0.82761 -1.40964 0 orth Final occupancy: 11 !RKS STATE 1.1 Energy -270.210686935433 Nuclear energy -69.29689659 One-electron energy -302.10554382 Two-electron energy 117.12908515 Projector correction 0.3375E-07 SCF exchange energy -18.82239100 Factor= 0.2000 Density functional -15.93733170 B88=-19.05683922 DIRAC=-17.09717589 LYP= -0.71184555 VWN5= -1.43178158 Virial quotient -1.78059820 !RKS STATE 1.1 Dipole moment 0.94437582 0.82760740 -1.40963813 Dipole moment /Debye 2.40020668 2.10343042 -3.58270809 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.228446 -10.362724 -10.236536 -1.092559 -0.692976 -0.582285 -0.473070 -0.437842 -0.435979 -0.377227 11.1 12.1 13.1 -0.218709 -0.100014 -0.082920 HOMO 11.1 -0.218709 = -5.9514eV LUMO 12.1 -0.100014 = -2.7215eV LUMO-HOMO 0.118696 = 3.2299eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 11 78.22 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 RKS PROGRAMS * TOTAL KS INT EMBED KS INT EMBED CCSD(T) HF KS INT CPU TIMES * 15934.16 15.79 40.80 65.31 86.26 40.50 0.29 1184.75 59.29 15.95 35.63 REAL TIME * 17118.86 SEC DISK USED * 5.70 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.74 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(11) = -270.21068694 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.33126804 204.142345 0.94438 0.82761 -1.40964 0 start 2 0.000D+00 0.473D-02 -269.36217786 202.734282 0.90507 0.79315 -1.30701 1 diag 3 0.158D-02 0.102D-02 -269.36499869 203.004967 0.89948 0.78820 -1.33269 2 diag 4 0.525D-03 0.595D-03 -269.36610178 203.105879 0.89967 0.78836 -1.30690 3 diag 5 0.202D-03 0.298D-03 -269.36653198 203.002807 0.89825 0.78711 -1.35137 4 diag 6 0.131D-03 0.121D-03 -269.36674893 203.027783 0.89727 0.78625 -1.36827 5 diag 7 0.131D-03 0.510D-04 -269.36679709 203.018419 0.89722 0.78621 -1.39211 6 diag 8 0.659D-04 0.367D-04 -269.36681157 203.017292 0.89679 0.78583 -1.39830 7 orth 9 0.430D-04 0.990D-05 -269.36681304 203.018060 0.89668 0.78573 -1.40180 8 diag 10 0.152D-04 0.329D-05 -269.36681320 203.017903 0.89664 0.78570 -1.40229 9 diag 11 0.369D-05 0.107D-05 -269.36681320 203.017912 0.89665 0.78571 -1.40227 9 diag 12 0.964D-06 0.429D-06 -269.36681319 203.017868 0.89665 0.78571 -1.40227 0 orth Final occupancy: 11 !RHF STATE 1.1 Energy -269.366813185510 Nuclear energy -69.29689659 One-electron energy -301.57885079 Two-electron energy 101.50893415 Projector correction 0.4630E-07 Virial quotient -1.78116623 !RHF STATE 1.1 Dipole moment 0.89665421 0.78571179 -1.40226945 Dipole moment /Debye 2.27891840 1.99694937 -3.56397999 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.673292 -11.471058 -11.290561 -1.443758 -0.922296 -0.799976 -0.639459 -0.613429 -0.596512 -0.519941 11.1 12.1 13.1 -0.310210 0.064305 0.078331 HOMO 11.1 -0.310210 = -8.4412eV LUMO 12.1 0.064305 = 1.7498eV LUMO-HOMO 0.374515 = 10.1911eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 12 80.53 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL HF KS INT EMBED KS INT EMBED CCSD(T) HF KS CPU TIMES * 15992.38 58.21 15.79 40.80 65.31 86.26 40.50 0.29 1184.75 59.29 15.95 REAL TIME * 17179.90 SEC DISK USED * 5.70 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.74 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 3 ( 3 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 223 ( 223 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1784 Number of doubly external CSFs: 1592220 Total number of CSFs: 1594005 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.78 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 121.32 Mwords without degradation in triples Integral transformation finished. Total CPU: 60.28 sec, npass= 1 Memory used: 62.42 MW Reference energy: -269.36681324 MP2 singlet pair energy: -0.35231092 MP2 triplet pair energy: -0.20960110 MP2 correlation energy: -0.56191202 MP2 total energy: -269.92872526 SCS-MP2 correlation energy: -0.55319156 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -269.92000480 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.20264612 -0.57003502 -269.93684826 -0.00812300 0.02355687 0.13D-01 0.75D-02 1 1 116.17 55.53 2 1.22705046 -0.56838638 -269.93519962 0.00164864 -0.02107067 0.82D-03 0.14D-02 2 2 173.21 56.76 3 1.24881588 -0.57041544 -269.93722868 -0.00202906 -0.00601612 0.55D-03 0.27D-03 3 3 228.85 56.73 4 1.26439347 -0.57055809 -269.93737133 -0.00014265 -0.00309339 0.19D-03 0.74D-04 4 4 281.28 55.90 5 1.27723785 -0.57081472 -269.93762796 -0.00025663 -0.00156729 0.42D-04 0.21D-04 5 5 335.85 55.83 6 1.28432214 -0.57085667 -269.93766991 -0.00004195 -0.00053158 0.16D-04 0.32D-05 6 6 390.13 55.75 7 1.28763947 -0.57086347 -269.93767671 -0.00000680 -0.00021532 0.25D-05 0.11D-05 6 2 446.40 55.98 8 1.28863524 -0.57090072 -269.93771396 -0.00003725 -0.00004002 0.35D-06 0.28D-06 6 1 504.69 56.38 9 1.28900296 -0.57090303 -269.93771627 -0.00000231 -0.00002026 0.75D-07 0.80D-07 6 3 561.06 56.46 10 1.28918636 -0.57090846 -269.93772170 -0.00000543 -0.00000736 0.42D-08 0.27D-07 6 4 621.06 57.63 11 1.28919793 -0.57090874 -269.93772198 -0.00000028 0.00000173 0.18D-08 0.63D-08 6 5 680.01 58.32 12 1.28922883 -0.57090978 -269.93772301 -0.00000103 0.00000130 0.69D-09 0.94D-09 6 6 739.70 58.55 13 1.28921800 -0.57091012 -269.93772336 -0.00000035 0.00000156 0.19D-09 0.23D-09 6 2 799.65 58.81 14 1.28920369 -0.57091008 -269.93772332 0.00000005 0.00000118 0.58D-10 0.39D-10 6 3 840.79 57.60 Norm of t1 vector: 0.20908609 S-energy: 0.00000125 T1 diagnostic: 0.03696155 D1 diagnostic: 0.11565793 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) 5 1 4 0.05057158 8 1 4 0.08935902 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 6 6 1 1 2 2 -0.05828223 8 4 1 1 4 1 -0.05114595 8 8 1 1 1 1 -0.06683819 8 8 1 1 4 4 -0.12417868 Total CPU time for triples: 629.20 sec RESULTS ======= Reference energy -269.366813239180 CCSD singlet pair energy -0.392896117343 CCSD triplet pair energy -0.178015210991 CCSD correlation energy -0.570910077621 Triples (T) contribution -0.037289349535 Total correlation energy -0.608199427156 CCSD total energy -269.937723316801 CCSD[T] energy -269.979396792485 CCSD-T energy -269.973570021858 !CCSD(T) total energy -269.975012666336 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 61.11 2.79 63.90 64.57 CCSD iterations 779.73 13.58 793.31 806.41 Triples 629.20 4.74 633.94 634.33 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 4731140 Max. memory used in ccsd: 6083248 Max. memory used in cckext: 4396441 (14 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 390.53 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 12 80.53 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) HF CPU TIMES * 17462.73 1470.33 58.21 15.79 40.80 65.31 86.26 40.50 0.29 1184.75 59.29 REAL TIME * 18685.74 SEC DISK USED * 5.71 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.74 MB (current) ********************************************************************************************************************************** SETTING FINAL(11) = -269.97501267 AU SETTING CORRECT(11) = -1.45823481D-06 AU SETTING FINAL_CORRECT(11) = -269.97501412 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 390.56 500 610 900 970 1000 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1800 1380 700 H0 H01 SMH MOLCAS OPER GRID JKOP GEOM 2 5 79.35 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) CPU TIMES * 17462.93 0.20 1470.33 58.21 15.79 40.80 65.31 86.26 40.50 0.29 1184.75 REAL TIME * 18685.95 SEC DISK USED * 5.72 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.74 MB (current) ********************************************************************************************************************************** DO I = 12.00000000 SETTING BASIS = TZVP SETTING X = -1.95520000 SETTING Y = -3.21360000 ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 10 Library entry O P def2-TZVP selected for orbital group 10 Library entry O D def2-TZVP selected for orbital group 10 Library entry O F def2-TZVP selected for orbital group 10 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 -4.879601666 -4.277060601 1.824763010 2 H1 1.00 -3.882153195 -5.598151128 2.985939242 3 H2 1.00 -6.058643369 -3.115090684 2.985880660 4 H3 1.00 -6.023675877 -5.279915579 0.492887816 5 C2 6.00 -2.971626456 -2.604690776 0.399297240 6 H4 1.00 -3.969074927 -1.283577573 -0.761854425 7 H5 1.00 -1.792607430 -3.766658803 -0.761848756 8 C3 6.00 -1.324979583 -1.161370874 2.316199516 9 H6 1.00 -2.503998609 0.000593374 3.477347403 10 H7 1.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.694792519 14 O1 8.00 0.000000000 0.000000000 -6.072823874 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.694792519 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.955200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 46 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 32 ( 32A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 204.14021565 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.158E-03 0.392E-03 0.485E-03 0.536E-03 0.100E-02 0.123E-02 0.136E-02 0.167E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1035.731 MB (compressed) written to integral file ( 32.8%) Node minimum: 505.151 MB, node maximum: 530.579 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 394723722. AND WROTE 128227717. INTEGRALS IN 374 RECORDS. CPU TIME: 10.96 SEC, REAL TIME: 15.31 SEC SORT2 READ 256682611. AND WROTE 378001260. INTEGRALS IN 3854 RECORDS. CPU TIME: 4.78 SEC, REAL TIME: 10.72 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.81 500 610 700 900 950 970 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 5 79.35 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL INT EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CPU TIMES * 17497.16 34.22 0.20 1470.33 58.21 15.79 40.80 65.31 86.26 40.50 0.29 REAL TIME * 18732.14 SEC DISK USED * 5.72 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 52204 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.3 190390 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: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 23 Molecular orbital dump at record 2100.2 Initial occupancy: 23 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.82920904 662.591033 0.00212 0.00189 -1.45886 0 start 2 0.000D+00 0.817D-02 -265.24783847 644.676108 -3.12677 -2.74062 18.44724 1 diag 3 0.140D-01 0.249D-01 -269.85605597 643.551420 -0.06582 -0.05775 -3.82664 2 diag 4 0.136D-01 0.845D-02 -270.14864625 648.920774 0.00235 0.00207 0.96133 3 diag 5 0.406D-02 0.345D-02 -270.18822116 651.331135 -0.18228 -0.15974 0.83233 4 diag 6 0.194D-02 0.133D-02 -270.19591584 649.936633 -0.23284 -0.20407 0.62670 5 diag 7 0.655D-03 0.379D-03 -270.19641245 649.967397 -0.18795 -0.16471 0.69295 6 diag 8 0.214D-03 0.177D-03 -270.19658681 649.997303 -0.18800 -0.16476 0.61766 7 diag 9 0.949D-04 0.471D-04 -270.19659645 650.009306 -0.19153 -0.16786 0.61151 8 diag 10 0.266D-04 0.177D-04 -270.19659778 650.007227 -0.19141 -0.16775 0.61391 9 orth 11 0.708D-05 0.350D-05 -270.19659784 650.006664 -0.19118 -0.16755 0.61507 9 diag 12 0.158D-05 0.116D-05 -270.19659778 650.007174 -0.19124 -0.16760 0.61755 0 orth Final occupancy: 23 !RKS STATE 1.1 Energy -270.196597784206 Nuclear energy 204.14021565 One-electron energy -768.37974416 Two-electron energy 325.00358696 SCF exchange energy -36.62509105 Factor= 0.2000 Density functional -30.96065624 B88=-36.84587346 DIRAC=-33.14149878 LYP= -1.51005375 VWN5= -2.93244164 Virial quotient -1.00608484 !RKS STATE 1.1 Dipole moment -0.19123658 -0.16759815 0.61754926 Dipole moment /Debye -0.48604306 -0.42596409 1.56955085 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.231378 -10.363758 -10.236254 -10.184157 -10.168814 -10.148706 -1.094605 -0.824119 -0.724385 -0.620205 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.613312 -0.566618 -0.486202 -0.461948 -0.441346 -0.436938 -0.435052 -0.414543 -0.405757 -0.356823 21.1 22.1 23.1 24.1 25.1 -0.351848 -0.267902 -0.199468 -0.111736 -0.084897 HOMO 23.1 -0.199468 = -5.4278eV LUMO 24.1 -0.111736 = -3.0405eV LUMO-HOMO 0.087732 = 2.3873eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.81 500 610 700 900 950 970 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 80.93 1000 520 1800 9001 700 2100 BASIS MCVARS GRID CHANGE-E GEOM RKS PROGRAMS * TOTAL KS INT EMBED CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 17580.90 83.73 34.22 0.20 1470.33 58.21 15.79 40.80 65.31 86.26 40.50 REAL TIME * 18819.70 SEC DISK USED * 5.72 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.74 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(12) = -270.19659778 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Pipek-Mezey localisation finished (npass= 6 nrot= 66 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 15 nrot= 1658 Thresh= 0.10D-11 CPU= 0.01 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 1 nrot= 0 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Mulliken population on active atoms 1- 10 1.999998 2.000065 1.998473 0.002871 0.001354 0.000010 1.999898 0.001648 0.001514 2.070456 11- 20 0.014087 1.998312 0.001305 2.006326 1.998669 1.997883 0.005069 0.001651 0.001517 0.010667 21- 23 0.014062 1.052997 1.984307 Total population of LMOs on active atoms = 21.1631 Atoms in active region: C4 H8 C5 O1 MOs in active region: 22.1 23.1 16.1 12.1 3.1 15.1 7.1 1.1 2.1 14.1 10.1 Total number of electrons: 46.0000 Number of frozen electrons: 24.0000 Number of active electrons: 22.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Writing new orbitals to dump 5100.2 Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms = 99 Number of functions on enviorment atoms =135 Mulliken net orbital population of ALL AOs = 10.83883 Mulliken net orbital population of active AOs = 0.28799 Mulliken net orbital population on environment AOs =10.55084 ######################################################### Doing the large basis perturbative correction: Denkeep = 0.0000000 ######################################################### Functions on active atoms 1- 20 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 21- 40 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 41- 60 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 61- 80 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 81- 99 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Keeping basis centres : 1 [C] 2 [H] 3 [H] 4 [H] 5 [C] 6 [H] 7 [H] 8 [C] 9 [H] 10 [H] 11 [C] 12 [H] 13 [C] 14 [O] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Number of functions is being trimmed from 234 to 234 Full orthogonality measure 1.1665532676830147E-015 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Method before DFT isRKS Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 52204 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.2 Created sensible starting orbitals Active obital eigenvalues 1- 10 -19.231378 -10.363758 -10.236253 -1.094591 -0.689454 -0.582557 -0.468182 -0.439052 -0.437442 -0.375788 11- 20 -0.216012 -0.111736 -0.084897 -0.062559 0.032820 0.062251 0.081973 0.085270 0.108295 0.115874 21- 30 0.126773 0.132214 0.150560 0.152850 0.186329 0.193959 0.210170 0.219870 0.241892 0.259504 31- 40 0.262223 0.290101 0.292461 0.295991 0.309291 0.331237 0.368944 0.376602 0.386487 0.397986 41- 50 0.413486 0.430197 0.433073 0.447271 0.451905 0.475088 0.479957 0.482581 0.499809 0.509324 51- 60 0.510853 0.533740 0.557418 0.563495 0.585577 0.599707 0.620040 0.673970 0.683853 0.743239 61- 70 0.767206 0.779062 0.811599 0.828650 0.851254 0.856076 0.893999 0.927001 0.950872 0.963861 71- 80 0.996896 1.035024 1.058767 1.075906 1.093258 1.119910 1.145131 1.159181 1.181939 1.192723 81- 90 1.204059 1.275469 1.305886 1.362071 1.409415 1.430286 1.464372 1.485482 1.494218 1.514551 91-100 1.524612 1.533891 1.544283 1.552407 1.579038 1.588681 1.590951 1.591318 1.632319 1.701756 101-110 1.787352 1.802365 1.805441 1.822351 1.887362 1.906034 1.913120 1.926950 1.961739 1.966283 111-120 2.001275 2.071289 2.088237 2.136545 2.142510 2.170304 2.191967 2.240784 2.300042 2.338308 121-130 2.339153 2.376139 2.402595 2.457322 2.476235 2.498861 2.510997 2.550897 2.561127 2.570166 131-140 2.608902 2.617771 2.624477 2.641003 2.655319 2.665256 2.665729 2.693276 2.708735 2.735540 141-150 2.748386 2.801939 2.821734 2.839991 2.875063 2.920458 2.921824 2.927117 2.940900 2.943682 151-160 2.971487 2.995789 2.996434 3.014509 3.017307 3.053813 3.064872 3.105268 3.129583 3.149797 161-170 3.163725 3.189593 3.194199 3.265838 3.266042 3.283669 3.367842 3.396202 3.413023 3.439456 171-180 3.461023 3.500721 3.528460 3.552086 3.557010 3.565868 3.577465 3.611705 3.619394 3.686017 181-190 3.766190 3.801042 3.803010 3.873538 3.909578 3.942415 3.986862 4.075854 4.099231 4.141173 191-200 4.184071 4.196729 4.337228 4.340042 4.411617 4.463682 4.466487 4.544668 4.582269 4.686962 201-210 4.714935 4.854423 4.908562 4.978481 5.080000 5.080231 5.330439 5.334216 5.946688 5.975249 211-220 6.188654 6.209411 6.214214 6.694402 6.698880 6.878811 22.033670 22.372586 22.471468 22.587723 221-230 22.815507 43.626629************************************************************************************************ 231-234************************************************ Trimmed basis set is: Basis set: RE-BASIS Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag sucessfully set Writing new orbitals to dump 5100.2 Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.694792519 14 O1 8.00 0.000000000 0.000000000 -6.072823874 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.694792519 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.955200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 43.19006625 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.158E-03 0.392E-03 0.485E-03 0.536E-03 0.100E-02 0.123E-02 0.136E-02 0.167E-02 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ekern(old,new): -69.768115501863576 43.190066246064745 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 systems For open shell systems the priority is maintaining the corect occupations Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 84.21 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 4 2 0.44 8000 8001 PROGRAMS * TOTAL EMBED KS INT EMBED CCSD(T) HF KS INT EMBED KS CPU TIMES * 17647.98 67.07 83.73 34.22 0.20 1470.33 58.21 15.79 40.80 65.31 86.26 REAL TIME * 18888.01 SEC DISK USED * 5.72 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.694792519 14 O1 8.00 0.000000000 0.000000000 -6.072823874 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.694792519 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.955200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 43.19006625 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.158E-03 0.392E-03 0.485E-03 0.536E-03 0.100E-02 0.123E-02 0.136E-02 0.167E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1035.469 MB (compressed) written to integral file ( 32.8%) Node minimum: 398.459 MB, node maximum: 637.010 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 394723722. AND WROTE 128227717. INTEGRALS IN 374 RECORDS. CPU TIME: 12.47 SEC, REAL TIME: 23.38 SEC SORT2 READ 256682611. AND WROTE 378001260. INTEGRALS IN 4860 RECORDS. CPU TIME: 5.54 SEC, REAL TIME: 12.69 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 84.21 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT EMBED KS INT EMBED CCSD(T) HF KS INT EMBED CPU TIMES * 17685.62 37.63 67.07 83.73 34.22 0.20 1470.33 58.21 15.79 40.80 65.31 REAL TIME * 18954.87 SEC DISK USED * 5.72 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 52204 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.3 190390 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: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/canonical (state 1.0) Initial occupancy: 11 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.19659709 233.289710 0.95150 0.83385 -1.46047 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 52204 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.158D-04 -270.19658843 233.315387 0.95115 0.83354 -1.43399 1 diag 3 0.228D-04 0.564D-04 -270.19659784 233.295621 0.95143 0.83378 -1.45454 2 diag 4 0.177D-04 0.127D-05 -270.19659783 233.295697 0.95143 0.83379 -1.45458 3 diag 5 0.312D-06 0.193D-06 -270.19659785 233.295321 0.95143 0.83378 -1.45467 0 orth Final occupancy: 11 !RKS STATE 1.1 Energy -270.196597845292 Nuclear energy -69.76811550 One-electron energy -301.14686449 Two-electron energy 116.64766034 Projector correction 0.3053E-07 SCF exchange energy -18.81035463 Factor= 0.2000 Density functional -15.92927822 B88=-19.04807098 DIRAC=-17.08677425 LYP= -0.71091764 VWN5= -1.43095727 Virial quotient -1.78056238 !RKS STATE 1.1 Dipole moment 0.95142654 0.83378210 -1.45466895 Dipole moment /Debye 2.41812667 2.11912390 -3.69715750 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.231643 -10.363935 -10.236024 -1.094754 -0.689345 -0.582659 -0.468233 -0.439184 -0.437580 -0.375685 11.1 12.1 13.1 -0.215964 -0.111709 -0.084990 HOMO 11.1 -0.215964 = -5.8767eV LUMO 12.1 -0.111709 = -3.0398eV LUMO-HOMO 0.104254 = 2.8369eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 11 85.42 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 RKS PROGRAMS * TOTAL KS INT EMBED KS INT EMBED CCSD(T) HF KS INT CPU TIMES * 17718.21 32.59 37.63 67.07 83.73 34.22 0.20 1470.33 58.21 15.79 40.80 REAL TIME * 18989.22 SEC DISK USED * 5.72 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.74 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(12) = -270.19659785 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.31560333 203.198753 0.95143 0.83378 -1.45467 0 start 2 0.000D+00 0.473D-02 -269.34724317 201.803113 0.91087 0.79822 -1.35257 1 diag 3 0.158D-02 0.103D-02 -269.35043996 202.058104 0.90469 0.79276 -1.39283 2 diag 4 0.543D-03 0.618D-03 -269.35170797 202.174004 0.90468 0.79274 -1.36407 3 diag 5 0.212D-03 0.314D-03 -269.35227379 202.068810 0.90305 0.79132 -1.41387 4 diag 6 0.152D-03 0.135D-03 -269.35258528 202.097568 0.90184 0.79025 -1.43722 5 diag 7 0.165D-03 0.564D-04 -269.35264660 202.088742 0.90174 0.79016 -1.46326 6 diag 8 0.786D-04 0.380D-04 -269.35266209 202.088356 0.90128 0.78976 -1.46938 7 orth 9 0.460D-04 0.103D-04 -269.35266354 202.089519 0.90120 0.78969 -1.47263 8 diag 10 0.145D-04 0.360D-05 -269.35266371 202.089392 0.90117 0.78967 -1.47306 9 diag 11 0.385D-05 0.123D-05 -269.35266373 202.089401 0.90119 0.78968 -1.47303 9 diag 12 0.115D-05 0.475D-06 -269.35266372 202.089350 0.90119 0.78968 -1.47303 0 orth Final occupancy: 11 !RHF STATE 1.1 Energy -269.352663724720 Nuclear energy -69.76811550 One-electron energy -300.62922311 Two-electron energy 101.04467485 Projector correction 0.4641E-07 Virial quotient -1.78093838 !RHF STATE 1.1 Dipole moment 0.90118863 0.78968019 -1.47303308 Dipole moment /Debye 2.29044300 2.00703537 -3.74383143 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.676495 -11.471067 -11.287839 -1.446408 -0.915661 -0.801856 -0.633518 -0.613567 -0.598525 -0.517154 11.1 12.1 13.1 -0.307846 0.056152 0.074628 HOMO 11.1 -0.307846 = -8.3769eV LUMO 12.1 0.056152 = 1.5280eV LUMO-HOMO 0.363998 = 9.9049eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 12 87.73 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL HF KS INT EMBED KS INT EMBED CCSD(T) HF KS CPU TIMES * 17779.46 61.25 32.59 37.63 67.07 83.73 34.22 0.20 1470.33 58.21 15.79 REAL TIME * 19054.45 SEC DISK USED * 5.72 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.74 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 3 ( 3 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 223 ( 223 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1784 Number of doubly external CSFs: 1592220 Total number of CSFs: 1594005 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.78 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 121.32 Mwords without degradation in triples Integral transformation finished. Total CPU: 57.03 sec, npass= 1 Memory used: 62.42 MW Reference energy: -269.35266377 MP2 singlet pair energy: -0.35095913 MP2 triplet pair energy: -0.20808998 MP2 correlation energy: -0.55904911 MP2 total energy: -269.91171288 SCS-MP2 correlation energy: -0.55062917 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -269.90329294 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.20320988 -0.56854929 -269.92121307 -0.00950018 0.02251186 0.13D-01 0.76D-02 1 1 116.47 60.07 2 1.22864042 -0.56714489 -269.91980867 0.00140440 -0.02121659 0.91D-03 0.16D-02 2 2 176.29 60.72 3 1.25270757 -0.56954807 -269.92221185 -0.00240318 -0.00632348 0.63D-03 0.33D-03 3 3 236.97 61.23 4 1.27124203 -0.56991811 -269.92258188 -0.00037003 -0.00338720 0.24D-03 0.10D-03 4 4 296.64 61.22 5 1.28835318 -0.57032195 -269.92298572 -0.00040384 -0.00190858 0.55D-04 0.30D-04 5 5 355.62 61.05 6 1.29865392 -0.57038692 -269.92305070 -0.00006498 -0.00071866 0.20D-04 0.45D-05 6 6 415.26 61.04 7 1.30326693 -0.57039551 -269.92305928 -0.00000858 -0.00027769 0.30D-05 0.15D-05 6 2 476.27 61.24 8 1.30457912 -0.57043795 -269.92310173 -0.00004245 -0.00005076 0.46D-06 0.34D-06 6 1 536.15 61.32 9 1.30504337 -0.57044150 -269.92310527 -0.00000355 -0.00002297 0.12D-06 0.11D-06 6 3 596.13 61.33 10 1.30530854 -0.57044713 -269.92311091 -0.00000563 -0.00001117 0.10D-07 0.44D-07 6 4 654.21 61.22 11 1.30535550 -0.57044736 -269.92311113 -0.00000022 0.00000029 0.49D-08 0.11D-07 6 5 714.45 61.26 12 1.30543083 -0.57044859 -269.92311237 -0.00000124 -0.00000036 0.11D-08 0.20D-08 6 6 775.06 61.50 13 1.30541966 -0.57044901 -269.92311278 -0.00000042 0.00000160 0.34D-09 0.50D-09 6 2 835.85 61.56 14 1.30539750 -0.57044899 -269.92311277 0.00000002 0.00000174 0.13D-09 0.84D-10 6 3 895.62 61.54 Norm of t1 vector: 0.22658298 S-energy: 0.00000172 T1 diagnostic: 0.04005459 D1 diagnostic: 0.12721374 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) 4 1 1 -0.05012886 5 1 3 0.05115228 6 1 2 0.05026365 8 1 3 0.10304889 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 6 6 1 1 2 2 -0.07085586 8 4 1 1 3 1 -0.06472287 8 8 1 1 1 1 -0.10399162 8 8 1 1 3 3 -0.11921518 Total CPU time for triples: 814.37 sec RESULTS ======= Reference energy -269.352663774289 CCSD singlet pair energy -0.392549159500 CCSD triplet pair energy -0.177901557619 CCSD correlation energy -0.570448992465 Triples (T) contribution -0.037795349318 Total correlation energy -0.608244341782 CCSD total energy -269.923112766753 CCSD[T] energy -269.965500179611 CCSD-T energy -269.959320168046 !CCSD(T) total energy -269.960908116071 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 57.63 3.10 60.73 61.14 CCSD iterations 838.05 18.22 856.27 861.71 Triples 814.37 5.60 819.97 920.24 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 4731140 Max. memory used in ccsd: 6083248 Max. memory used in cckext: 4396441 (14 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 390.53 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 12 87.73 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) HF CPU TIMES * 19489.88 1710.41 61.25 32.59 37.63 67.07 83.73 34.22 0.20 1470.33 58.21 REAL TIME * 20898.26 SEC DISK USED * 5.73 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.74 MB (current) ********************************************************************************************************************************** SETTING FINAL(12) = -269.96090812 AU SETTING CORRECT(12) = 6.10868938D-08 AU SETTING FINAL_CORRECT(12) = -269.96090805 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 390.56 500 610 900 970 1000 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1800 1380 700 H0 H01 SMH MOLCAS OPER GRID JKOP GEOM 2 5 86.55 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) CPU TIMES * 19490.17 0.28 1710.41 61.25 32.59 37.63 67.07 83.73 34.22 0.20 1470.33 REAL TIME * 20898.55 SEC DISK USED * 5.73 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.74 MB (current) ********************************************************************************************************************************** DO I = 13.00000000 SETTING BASIS = TZVP SETTING X = -2.00520000 SETTING Y = -3.26360000 ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 10 Library entry O P def2-TZVP selected for orbital group 10 Library entry O D def2-TZVP selected for orbital group 10 Library entry O F def2-TZVP selected for orbital group 10 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 -4.879601666 -4.277060601 1.824763010 2 H1 1.00 -3.882153195 -5.598151128 2.985939242 3 H2 1.00 -6.058643369 -3.115090684 2.985880660 4 H3 1.00 -6.023675877 -5.279915579 0.492887816 5 C2 6.00 -2.971626456 -2.604690776 0.399297240 6 H4 1.00 -3.969074927 -1.283577573 -0.761854425 7 H5 1.00 -1.792607430 -3.766658803 -0.761848756 8 C3 6.00 -1.324979583 -1.161370874 2.316199516 9 H6 1.00 -2.503998609 0.000593374 3.477347403 10 H7 1.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.789278825 14 O1 8.00 0.000000000 0.000000000 -6.167310180 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.789278825 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 2.005200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 46 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 32 ( 32A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 203.28545638 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.160E-03 0.395E-03 0.491E-03 0.540E-03 0.101E-02 0.124E-02 0.140E-02 0.183E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1027.080 MB (compressed) written to integral file ( 32.6%) Node minimum: 357.040 MB, node maximum: 670.040 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 394036855. AND WROTE 127215507. INTEGRALS IN 370 RECORDS. CPU TIME: 12.33 SEC, REAL TIME: 18.05 SEC SORT2 READ 254691959. AND WROTE 378001260. INTEGRALS IN 5112 RECORDS. CPU TIME: 5.35 SEC, REAL TIME: 12.11 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.81 500 610 700 900 950 970 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 5 86.55 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL INT EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CPU TIMES * 19525.54 35.36 0.28 1710.41 61.25 32.59 37.63 67.07 83.73 34.22 0.20 REAL TIME * 20957.31 SEC DISK USED * 5.73 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 0.9 Computed new grid on record 1800.1 in CPU time 1.0 190390 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: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 23 Molecular orbital dump at record 2100.2 Initial occupancy: 23 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.80726147 660.905956 -0.00189 -0.00176 -1.59770 0 start 2 0.000D+00 0.823D-02 -265.04388077 643.183702 -3.09394 -2.71233 19.03461 1 diag 3 0.142D-01 0.251D-01 -269.83474905 641.792833 -0.08061 -0.07084 -3.93707 2 diag 4 0.137D-01 0.853D-02 -270.13271791 647.205728 -0.01100 -0.00977 1.01664 3 diag 5 0.412D-02 0.355D-02 -270.17451854 649.611781 -0.20556 -0.18029 0.84840 4 diag 6 0.199D-02 0.137D-02 -270.18275351 648.201317 -0.25210 -0.22110 0.61089 5 diag 7 0.680D-03 0.384D-03 -270.18324020 648.236839 -0.20337 -0.17838 0.68062 6 diag 8 0.224D-03 0.190D-03 -270.18344143 648.271008 -0.20472 -0.17956 0.59671 7 diag 9 0.106D-03 0.532D-04 -270.18345411 648.283588 -0.20883 -0.18317 0.59267 8 diag 10 0.288D-04 0.193D-04 -270.18345570 648.281091 -0.20870 -0.18305 0.59649 9 orth 11 0.760D-05 0.464D-05 -270.18345582 648.280322 -0.20848 -0.18286 0.59810 9 diag 12 0.201D-05 0.172D-05 -270.18345565 648.280515 -0.20852 -0.18290 0.60206 0 orth Final occupancy: 23 !RKS STATE 1.1 Energy -270.183455652297 Nuclear energy 203.28545638 One-electron energy -766.65493480 Two-electron energy 324.14025726 SCF exchange energy -36.61451898 Factor= 0.2000 Density functional -30.95423450 B88=-36.83907712 DIRAC=-33.13320985 LYP= -1.50914774 VWN5= -2.93175009 Virial quotient -1.00603302 !RKS STATE 1.1 Dipole moment -0.20852423 -0.18289821 0.60206400 Dipole moment /Debye -0.52998102 -0.46485042 1.53019383 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.232765 -10.363495 -10.236582 -10.183497 -10.169846 -10.149776 -1.095632 -0.823910 -0.724224 -0.617562 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.612238 -0.567938 -0.486216 -0.457798 -0.441187 -0.437653 -0.435386 -0.415161 -0.405816 -0.357261 21.1 22.1 23.1 24.1 25.1 -0.352160 -0.267984 -0.196627 -0.123087 -0.085580 HOMO 23.1 -0.196627 = -5.3505eV LUMO 24.1 -0.123087 = -3.3494eV LUMO-HOMO 0.073540 = 2.0011eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.81 500 610 700 900 950 970 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 88.13 1000 520 1800 9001 700 2100 BASIS MCVARS GRID CHANGE-E GEOM RKS PROGRAMS * TOTAL KS INT EMBED CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 19603.25 77.71 35.36 0.28 1710.41 61.25 32.59 37.63 67.07 83.73 34.22 REAL TIME * 21042.56 SEC DISK USED * 5.73 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(13) = -270.18345565 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Pipek-Mezey localisation finished (npass= 6 nrot= 66 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 15 nrot= 1606 Thresh= 0.10D-11 CPU= 0.01 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 1 nrot= 0 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Mulliken population on active atoms 1- 10 1.999998 2.000066 1.998614 0.002877 0.001341 0.000010 1.999893 0.001248 0.001547 2.073796 11- 20 0.013507 1.998399 0.000900 2.005453 1.998782 1.998017 0.011199 0.001801 0.001548 0.013714 21- 23 0.013417 1.042354 1.982179 Total population of LMOs on active atoms = 21.1607 Atoms in active region: C4 H8 C5 O1 MOs in active region: 22.1 23.1 16.1 12.1 3.1 15.1 7.1 1.1 2.1 14.1 10.1 Total number of electrons: 46.0000 Number of frozen electrons: 24.0000 Number of active electrons: 22.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Writing new orbitals to dump 5100.2 Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms = 99 Number of functions on enviorment atoms =135 Mulliken net orbital population of ALL AOs = 10.86252 Mulliken net orbital population of active AOs = 0.29343 Mulliken net orbital population on environment AOs =10.56909 ######################################################### Doing the large basis perturbative correction: Denkeep = 0.0000000 ######################################################### Functions on active atoms 1- 20 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 21- 40 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 41- 60 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 61- 80 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 81- 99 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Keeping basis centres : 1 [C] 2 [H] 3 [H] 4 [H] 5 [C] 6 [H] 7 [H] 8 [C] 9 [H] 10 [H] 11 [C] 12 [H] 13 [C] 14 [O] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Number of functions is being trimmed from 234 to 234 Full orthogonality measure 4.5964676090166099E-016 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Method before DFT isRKS Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.2 Created sensible starting orbitals Active obital eigenvalues 1- 10 -19.232765 -10.363495 -10.236582 -1.095620 -0.686751 -0.582396 -0.462929 -0.439527 -0.438086 -0.374531 11- 20 -0.213617 -0.123087 -0.085580 -0.065670 0.032874 0.062527 0.081856 0.085101 0.107943 0.115707 21- 30 0.126480 0.131233 0.150646 0.152643 0.185763 0.193339 0.210366 0.219514 0.240590 0.259058 31- 40 0.261917 0.289917 0.292395 0.296019 0.309537 0.330549 0.367482 0.375168 0.385965 0.397671 41- 50 0.413326 0.426927 0.432693 0.446410 0.451991 0.474322 0.479886 0.481312 0.495530 0.508088 51- 60 0.509610 0.533913 0.557322 0.561697 0.583928 0.600158 0.618958 0.672620 0.681091 0.738341 61- 70 0.763795 0.774868 0.811557 0.824054 0.850172 0.853428 0.892994 0.925670 0.949759 0.964571 71- 80 0.993123 1.031465 1.055347 1.075138 1.091500 1.119619 1.143647 1.153321 1.181536 1.189760 81- 90 1.201267 1.266389 1.297908 1.361436 1.406754 1.421396 1.462295 1.484054 1.488706 1.512010 91-100 1.522826 1.532181 1.543877 1.550509 1.578747 1.585455 1.589111 1.590621 1.619833 1.700470 101-110 1.787207 1.797974 1.804528 1.820427 1.886628 1.899637 1.911980 1.924734 1.960643 1.965883 111-120 1.993501 2.065327 2.085714 2.131373 2.133866 2.167204 2.191211 2.237433 2.295082 2.337557 121-130 2.338536 2.374016 2.398270 2.453433 2.476937 2.498814 2.505762 2.549280 2.550716 2.570317 131-140 2.606694 2.617398 2.623431 2.639635 2.649405 2.660718 2.666852 2.689070 2.704463 2.736924 141-150 2.746236 2.793847 2.818852 2.830581 2.870738 2.908780 2.918314 2.924272 2.946435 2.959305 151-160 2.968210 2.979514 2.979768 3.005104 3.016483 3.054032 3.065309 3.101974 3.129664 3.148656 161-170 3.161430 3.187941 3.191227 3.263554 3.264233 3.276512 3.365185 3.395315 3.413465 3.439117 171-180 3.460216 3.499311 3.519708 3.552542 3.553612 3.565853 3.574703 3.603285 3.624442 3.661758 181-190 3.758658 3.780143 3.802485 3.871937 3.897541 3.941813 3.984101 4.074532 4.090896 4.137627 191-200 4.175602 4.189866 4.319646 4.335655 4.394655 4.456141 4.465777 4.526836 4.581498 4.682985 201-210 4.707810 4.848145 4.902176 4.973100 5.078534 5.078718 5.328346 5.331676 5.930137 5.957241 211-220 6.177575 6.207805 6.212446 6.691250 6.694309 6.875146 21.996228 22.371432 22.466445 22.562322 221-230 22.785157 43.616994************************************************************************************************ 231-234************************************************ Trimmed basis set is: Basis set: RE-BASIS Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag sucessfully set Writing new orbitals to dump 5100.2 Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.789278825 14 O1 8.00 0.000000000 0.000000000 -6.167310180 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.789278825 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 2.005200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 42.79256310 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.160E-03 0.395E-03 0.491E-03 0.540E-03 0.101E-02 0.124E-02 0.140E-02 0.183E-02 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ekern(old,new): -70.226395193445896 42.792563100114748 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 systems For open shell systems the priority is maintaining the corect occupations Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 91.41 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 4 2 0.44 8000 8001 PROGRAMS * TOTAL EMBED KS INT EMBED CCSD(T) HF KS INT EMBED KS CPU TIMES * 19672.90 69.64 77.71 35.36 0.28 1710.41 61.25 32.59 37.63 67.07 83.73 REAL TIME * 21113.04 SEC DISK USED * 5.73 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.789278825 14 O1 8.00 0.000000000 0.000000000 -6.167310180 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.789278825 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 2.005200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 42.79256310 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 Eigenvalues of metric 1 0.160E-03 0.395E-03 0.491E-03 0.540E-03 0.101E-02 0.124E-02 0.140E-02 0.183E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1027.080 MB (compressed) written to integral file ( 32.6%) Node minimum: 448.528 MB, node maximum: 578.552 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 394036855. AND WROTE 127215507. INTEGRALS IN 370 RECORDS. CPU TIME: 12.48 SEC, REAL TIME: 17.44 SEC SORT2 READ 254691959. AND WROTE 378001260. INTEGRALS IN 4414 RECORDS. CPU TIME: 5.42 SEC, REAL TIME: 13.44 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 91.41 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT EMBED KS INT EMBED CCSD(T) HF KS INT EMBED CPU TIMES * 19713.35 40.44 69.64 77.71 35.36 0.28 1710.41 61.25 32.59 37.63 67.07 REAL TIME * 21168.13 SEC DISK USED * 5.73 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 1.1 190390 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: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/canonical (state 1.0) Initial occupancy: 11 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.18345359 232.370039 0.95940 0.84087 -1.49985 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.1 2 0.000D+00 0.270D-04 -270.18342661 232.413537 0.95873 0.84028 -1.45293 1 diag 3 0.404D-04 0.981D-04 -270.18345582 232.379457 0.95925 0.84074 -1.48960 2 diag 4 0.315D-04 0.200D-05 -270.18345583 232.379698 0.95926 0.84074 -1.48963 3 diag 5 0.455D-06 0.171D-06 -270.18345581 232.379328 0.95926 0.84074 -1.48975 0 orth Final occupancy: 11 !RKS STATE 1.1 Energy -270.183455811970 Nuclear energy -70.22639519 One-electron energy -300.22433727 Two-electron energy 116.18966413 Projector correction 0.3753E-07 SCF exchange energy -18.80036662 Factor= 0.2000 Density functional -15.92238751 B88=-19.04070906 DIRAC=-17.07771312 LYP= -0.71002670 VWN5= -1.43020165 Virial quotient -1.78045126 !RKS STATE 1.1 Dipole moment 0.95925514 0.84074211 -1.48975047 Dipole moment /Debye 2.43802369 2.13681333 -3.78632001 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.233172 -10.363803 -10.236162 -1.095882 -0.686553 -0.582569 -0.463005 -0.439743 -0.438309 -0.374347 11.1 12.1 13.1 -0.213519 -0.123022 -0.085739 HOMO 11.1 -0.213519 = -5.8101eV LUMO 12.1 -0.123022 = -3.3476eV LUMO-HOMO 0.090497 = 2.4626eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 11 92.62 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 RKS PROGRAMS * TOTAL KS INT EMBED KS INT EMBED CCSD(T) HF KS INT CPU TIMES * 19748.66 35.30 40.44 69.64 77.71 35.36 0.28 1710.41 61.25 32.59 37.63 REAL TIME * 21207.37 SEC DISK USED * 5.73 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(13) = -270.18345581 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.30136160 202.298742 0.95926 0.84074 -1.48975 0 start 2 0.000D+00 0.472D-02 -269.33383738 200.907681 0.91742 0.80403 -1.40054 1 diag 3 0.158D-02 0.104D-02 -269.33749027 201.160313 0.91030 0.79775 -1.44591 2 diag 4 0.561D-03 0.632D-03 -269.33892722 201.285128 0.91015 0.79761 -1.41865 3 diag 5 0.222D-03 0.331D-03 -269.33964660 201.179533 0.90830 0.79598 -1.47279 4 diag 6 0.174D-03 0.149D-03 -269.34005740 201.214138 0.90685 0.79471 -1.50070 5 diag 7 0.198D-03 0.601D-04 -269.34012619 201.206591 0.90673 0.79461 -1.52722 6 diag 8 0.858D-04 0.383D-04 -269.34014175 201.206707 0.90629 0.79422 -1.53309 7 orth 9 0.469D-04 0.105D-04 -269.34014318 201.208286 0.90623 0.79417 -1.53593 8 diag 10 0.137D-04 0.385D-05 -269.34014339 201.208165 0.90622 0.79416 -1.53630 9 diag 11 0.401D-05 0.134D-05 -269.34014342 201.208178 0.90624 0.79418 -1.53626 9 diag 12 0.132D-05 0.503D-06 -269.34014342 201.208118 0.90624 0.79418 -1.53627 0 orth Final occupancy: 11 !RHF STATE 1.1 Energy -269.340143418636 Nuclear energy -70.22639519 One-electron energy -299.71780715 Two-electron energy 100.60405889 Projector correction 0.4152E-07 Virial quotient -1.78062571 !RHF STATE 1.1 Dipole moment 0.90623874 0.79417805 -1.53627069 Dipole moment /Debye 2.30327826 2.01846706 -3.90455485 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.678829 -11.469700 -11.284349 -1.448295 -0.909400 -0.803356 -0.627830 -0.613119 -0.599992 -0.514010 11.1 12.1 13.1 -0.305965 0.047629 0.072685 HOMO 11.1 -0.305965 = -8.3257eV LUMO 12.1 0.047629 = 1.2960eV LUMO-HOMO 0.353593 = 9.6218eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 12 94.93 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL HF KS INT EMBED KS INT EMBED CCSD(T) HF KS CPU TIMES * 19809.68 61.01 35.30 40.44 69.64 77.71 35.36 0.28 1710.41 61.25 32.59 REAL TIME * 21272.32 SEC DISK USED * 5.73 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 3 ( 3 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 223 ( 223 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1784 Number of doubly external CSFs: 1592220 Total number of CSFs: 1594005 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.78 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 121.32 Mwords without degradation in triples Integral transformation finished. Total CPU: 57.20 sec, npass= 1 Memory used: 62.42 MW Reference energy: -269.34014347 MP2 singlet pair energy: -0.34921894 MP2 triplet pair energy: -0.20614351 MP2 correlation energy: -0.55536245 MP2 total energy: -269.89550591 SCS-MP2 correlation energy: -0.54732980 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -269.88747326 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.20305926 -0.56636615 -269.90650961 -0.01100370 0.02113602 0.13D-01 0.77D-02 1 1 108.20 51.16 2 1.22933387 -0.56523376 -269.90537723 0.00113238 -0.02127201 0.95D-03 0.17D-02 2 2 163.73 56.64 3 1.25542599 -0.56800593 -269.90814940 -0.00277217 -0.00657293 0.69D-03 0.40D-03 3 3 220.11 57.04 4 1.27684886 -0.56863743 -269.90878089 -0.00063149 -0.00365620 0.27D-03 0.15D-03 4 4 276.21 57.41 5 1.29895704 -0.56923885 -269.90938231 -0.00060142 -0.00228834 0.68D-04 0.43D-04 5 5 329.44 58.93 6 1.31347894 -0.56933680 -269.90948027 -0.00009796 -0.00094939 0.22D-04 0.66D-05 6 6 384.83 58.69 7 1.31967098 -0.56934567 -269.90948914 -0.00000887 -0.00034859 0.33D-05 0.17D-05 6 2 440.20 58.97 8 1.32132039 -0.56939197 -269.90953543 -0.00004629 -0.00006079 0.49D-06 0.32D-06 6 1 495.89 59.16 9 1.32181803 -0.56939816 -269.90954162 -0.00000619 -0.00001944 0.15D-06 0.99D-07 6 3 551.18 59.10 10 1.32211302 -0.56940311 -269.90954658 -0.00000495 -0.00001297 0.21D-07 0.51D-07 6 4 607.04 59.04 11 1.32209948 -0.56940543 -269.90954889 -0.00000232 0.00000713 0.18D-07 0.13D-07 6 6 663.02 58.88 12 1.32226177 -0.56940695 -269.90955042 -0.00000153 -0.00000458 0.15D-08 0.27D-08 6 5 718.99 58.75 13 1.32225150 -0.56940661 -269.90955007 0.00000035 -0.00000037 0.50D-09 0.33D-09 6 1 776.81 58.73 14 1.32226850 -0.56940618 -269.90954965 0.00000042 -0.00000078 0.77D-10 0.55D-10 6 2 832.61 58.57 Norm of t1 vector: 0.24049881 S-energy: 0.00000015 T1 diagnostic: 0.04251459 D1 diagnostic: 0.13609122 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) 4 1 1 -0.05895117 5 1 3 0.05150508 6 1 2 0.05231069 8 1 3 0.11352806 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 5 5 1 1 3 3 -0.05085262 6 6 1 1 2 2 -0.07510594 8 4 1 1 3 1 -0.07283998 8 8 1 1 1 1 -0.13599930 8 8 1 1 3 3 -0.11183930 Total CPU time for triples: 718.77 sec RESULTS ======= Reference energy -269.340143465512 CCSD singlet pair energy -0.391919961820 CCSD triplet pair energy -0.177486374934 CCSD correlation energy -0.569406184130 Triples (T) contribution -0.038199514467 Total correlation energy -0.607605698597 CCSD total energy -269.909549649642 CCSD[T] energy -269.952476579241 CCSD-T energy -269.946011466490 !CCSD(T) total energy -269.947749164108 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 57.81 3.04 60.85 61.47 CCSD iterations 774.86 14.52 789.38 819.99 Triples 718.77 6.19 724.96 764.48 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 4731140 Max. memory used in ccsd: 6083248 Max. memory used in cckext: 4396441 (14 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 390.53 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 12 94.93 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) HF CPU TIMES * 21361.48 1551.80 61.01 35.30 40.44 69.64 77.71 35.36 0.28 1710.41 61.25 REAL TIME * 22918.96 SEC DISK USED * 5.74 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING FINAL(13) = -269.94774916 AU SETTING CORRECT(13) = 1.59673675D-07 AU SETTING FINAL_CORRECT(13) = -269.94774900 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 390.56 500 610 900 970 1000 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1800 1380 700 H0 H01 SMH MOLCAS OPER GRID JKOP GEOM 2 5 93.75 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) CPU TIMES * 21361.75 0.26 1551.80 61.01 35.30 40.44 69.64 77.71 35.36 0.28 1710.41 REAL TIME * 22919.25 SEC DISK USED * 5.75 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** DO I = 14.00000000 SETTING BASIS = TZVP SETTING X = -2.05520000 SETTING Y = -3.31360000 ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 10 Library entry O P def2-TZVP selected for orbital group 10 Library entry O D def2-TZVP selected for orbital group 10 Library entry O F def2-TZVP selected for orbital group 10 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 -4.879601666 -4.277060601 1.824763010 2 H1 1.00 -3.882153195 -5.598151128 2.985939242 3 H2 1.00 -6.058643369 -3.115090684 2.985880660 4 H3 1.00 -6.023675877 -5.279915579 0.492887816 5 C2 6.00 -2.971626456 -2.604690776 0.399297240 6 H4 1.00 -3.969074927 -1.283577573 -0.761854425 7 H5 1.00 -1.792607430 -3.766658803 -0.761848756 8 C3 6.00 -1.324979583 -1.161370874 2.316199516 9 H6 1.00 -2.503998609 0.000593374 3.477347403 10 H7 1.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.883765131 14 O1 8.00 0.000000000 0.000000000 -6.261796486 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.883765131 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 2.055200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 46 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 32 ( 32A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 202.45441381 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 Eigenvalues of metric 1 0.161E-03 0.398E-03 0.498E-03 0.543E-03 0.102E-02 0.125E-02 0.143E-02 0.200E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1018.692 MB (compressed) written to integral file ( 32.4%) Node minimum: 357.827 MB, node maximum: 660.865 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 393255472. AND WROTE 126203418. INTEGRALS IN 367 RECORDS. CPU TIME: 11.58 SEC, REAL TIME: 19.80 SEC SORT2 READ 252711191. AND WROTE 378001260. INTEGRALS IN 5042 RECORDS. CPU TIME: 5.34 SEC, REAL TIME: 12.21 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.81 500 610 700 900 950 970 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 5 93.75 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL INT EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CPU TIMES * 21396.80 35.04 0.26 1551.80 61.01 35.30 40.44 69.64 77.71 35.36 0.28 REAL TIME * 22976.53 SEC DISK USED * 5.75 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 0.9 Computed new grid on record 1800.1 in CPU time 1.0 190390 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: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 23 Molecular orbital dump at record 2100.2 Initial occupancy: 23 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.78754531 659.273364 -0.00767 -0.00683 -1.72304 0 start 2 0.000D+00 0.827D-02 -264.86455030 641.680038 -3.06101 -2.68357 19.58439 1 diag 3 0.143D-01 0.252D-01 -269.81525420 640.089791 -0.09855 -0.08660 -4.03639 2 diag 4 0.137D-01 0.861D-02 -270.11791073 645.541298 -0.02749 -0.02426 1.07311 3 diag 5 0.417D-02 0.364D-02 -270.16179420 647.936893 -0.23396 -0.20521 0.86527 4 diag 6 0.203D-02 0.140D-02 -270.17055826 646.518952 -0.27591 -0.24201 0.59929 5 diag 7 0.705D-03 0.386D-03 -270.17102424 646.559415 -0.22250 -0.19518 0.67071 6 diag 8 0.233D-03 0.202D-03 -270.17125271 646.598070 -0.22596 -0.19821 0.57873 7 diag 9 0.119D-03 0.602D-04 -270.17126951 646.610811 -0.23067 -0.20234 0.57755 8 diag 10 0.312D-04 0.218D-04 -270.17127158 646.607729 -0.23053 -0.20222 0.58299 9 orth 11 0.843D-05 0.622D-05 -270.17127179 646.606697 -0.23031 -0.20203 0.58529 9 diag 12 0.285D-05 0.231D-05 -270.17127149 646.606668 -0.23034 -0.20205 0.59050 0 orth Final occupancy: 23 !RKS STATE 1.1 Energy -270.171271491573 Nuclear energy 202.45441381 One-electron energy -764.98028531 Two-electron energy 323.30333379 SCF exchange energy -36.60560823 Factor= 0.2000 Density functional -30.94873378 B88=-36.83336291 DIRAC=-33.12601741 LYP= -1.50829437 VWN5= -2.93111924 Virial quotient -1.00597201 !RKS STATE 1.1 Dipole moment -0.23034133 -0.20205114 0.59049974 Dipole moment /Debye -0.58543091 -0.51352913 1.50080232 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.233798 -10.362642 -10.236290 -10.182798 -10.171142 -10.151136 -1.096358 -0.823829 -0.724224 -0.616373 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.610108 -0.569048 -0.486347 -0.453729 -0.440943 -0.438122 -0.435472 -0.415855 -0.405960 -0.357867 21.1 22.1 23.1 24.1 25.1 -0.352606 -0.268136 -0.193785 -0.133411 -0.085760 HOMO 23.1 -0.193785 = -5.2732eV LUMO 24.1 -0.133411 = -3.6303eV LUMO-HOMO 0.060374 = 1.6429eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.81 500 610 700 900 950 970 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 95.33 1000 520 1800 9001 700 2100 BASIS MCVARS GRID CHANGE-E GEOM RKS PROGRAMS * TOTAL KS INT EMBED CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 21481.00 84.20 35.04 0.26 1551.80 61.01 35.30 40.44 69.64 77.71 35.36 REAL TIME * 23074.41 SEC DISK USED * 5.75 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(14) = -270.17127149 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Pipek-Mezey localisation finished (npass= 6 nrot= 66 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 14 nrot= 1579 Thresh= 0.10D-11 CPU= 0.01 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 1 nrot= 0 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Mulliken population on active atoms 1- 10 1.999999 2.000067 1.998745 0.002885 0.001329 0.000009 1.999892 2.076811 0.002029 0.012654 11- 20 0.000952 1.998505 0.000609 2.004545 1.998890 1.998166 0.018377 0.001588 0.001587 0.017485 21- 23 0.012560 1.031190 1.980056 Total population of LMOs on active atoms = 21.1589 Atoms in active region: C4 H8 C5 O1 MOs in active region: 22.1 23.1 16.1 12.1 3.1 15.1 7.1 1.1 2.1 14.1 8.1 Total number of electrons: 46.0000 Number of frozen electrons: 24.0000 Number of active electrons: 22.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Writing new orbitals to dump 5100.2 Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms = 99 Number of functions on enviorment atoms =135 Mulliken net orbital population of ALL AOs = 10.88745 Mulliken net orbital population of active AOs = 0.29919 Mulliken net orbital population on environment AOs =10.58826 ######################################################### Doing the large basis perturbative correction: Denkeep = 0.0000000 ######################################################### Functions on active atoms 1- 20 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 21- 40 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 41- 60 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 61- 80 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 81- 99 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Keeping basis centres : 1 [C] 2 [H] 3 [H] 4 [H] 5 [C] 6 [H] 7 [H] 8 [C] 9 [H] 10 [H] 11 [C] 12 [H] 13 [C] 14 [O] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Number of functions is being trimmed from 234 to 234 Full orthogonality measure 2.7056463353859273E-016 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Method before DFT isRKS Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 0.9 Computed new grid on record 1800.1 in CPU time 0.1 Created sensible starting orbitals Active obital eigenvalues 1- 10 -19.233798 -10.362642 -10.236290 -1.096349 -0.684238 -0.582145 -0.457559 -0.439800 -0.438490 -0.372946 11- 20 -0.211226 -0.133411 -0.085760 -0.068180 0.032900 0.062799 0.081834 0.084983 0.107556 0.115556 21- 30 0.126307 0.130261 0.150694 0.152414 0.185157 0.192695 0.210642 0.219122 0.239456 0.258551 31- 40 0.261549 0.289727 0.292286 0.296193 0.309631 0.330092 0.366009 0.373848 0.385569 0.397246 41- 50 0.413010 0.423629 0.432324 0.445633 0.452107 0.473383 0.479806 0.480374 0.491533 0.507470 51- 60 0.508371 0.534072 0.557227 0.560037 0.582574 0.600605 0.617858 0.671495 0.678385 0.733506 61- 70 0.760951 0.770380 0.811551 0.819952 0.849079 0.851052 0.892023 0.924290 0.948571 0.965083 71- 80 0.988669 1.028161 1.051610 1.074390 1.089297 1.119255 1.141296 1.147914 1.180985 1.184653 81- 90 1.199133 1.254762 1.294021 1.361276 1.403057 1.414361 1.460631 1.479797 1.486815 1.509524 91-100 1.520983 1.530424 1.543374 1.547547 1.578404 1.584654 1.587557 1.589987 1.611067 1.699085 101-110 1.786944 1.793452 1.803727 1.818959 1.885675 1.892988 1.910652 1.923322 1.958903 1.965419 111-120 1.985965 2.058325 2.084009 2.125434 2.126315 2.164204 2.190613 2.233949 2.289475 2.336572 121-130 2.337741 2.369931 2.393050 2.448518 2.477447 2.498665 2.498784 2.541776 2.547696 2.570292 131-140 2.604832 2.617222 2.622837 2.637769 2.643819 2.655973 2.668597 2.685668 2.700713 2.737960 141-150 2.744055 2.784113 2.816153 2.824964 2.865329 2.894749 2.916593 2.920785 2.946793 2.961147 151-160 2.966297 2.968874 2.976285 2.999344 3.015589 3.055138 3.066425 3.098772 3.131149 3.148921 161-170 3.159805 3.187047 3.188516 3.261709 3.262600 3.270145 3.363101 3.394306 3.414598 3.437613 171-180 3.459935 3.498459 3.507236 3.548429 3.552772 3.565547 3.572519 3.592498 3.629982 3.643228 181-190 3.742683 3.771601 3.801977 3.870446 3.890860 3.941122 3.981527 4.073650 4.084560 4.131486 191-200 4.166950 4.182013 4.293137 4.334453 4.382499 4.450072 4.464965 4.515677 4.580561 4.678556 201-210 4.703711 4.842479 4.896928 4.969348 5.077345 5.077492 5.326779 5.329678 5.916262 5.942268 211-220 6.165795 6.206526 6.210980 6.688790 6.690781 6.872506 21.963734 22.370043 22.457852 22.534003 221-230 22.759560 43.608206************************************************************************************************ 231-234************************************************ Trimmed basis set is: Basis set: RE-BASIS Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag sucessfully set Writing new orbitals to dump 5100.2 Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.883765131 14 O1 8.00 0.000000000 0.000000000 -6.261796486 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.883765131 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 2.055200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 42.41150969 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 Eigenvalues of metric 1 0.161E-03 0.398E-03 0.498E-03 0.543E-03 0.102E-02 0.125E-02 0.143E-02 0.200E-02 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ekern(old,new): -70.673099077515388 42.411509685906978 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 systems For open shell systems the priority is maintaining the corect occupations Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 98.61 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 4 2 0.44 8000 8001 PROGRAMS * TOTAL EMBED KS INT EMBED CCSD(T) HF KS INT EMBED KS CPU TIMES * 21540.23 59.22 84.20 35.04 0.26 1551.80 61.01 35.30 40.44 69.64 77.71 REAL TIME * 23160.20 SEC DISK USED * 5.75 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.883765131 14 O1 8.00 0.000000000 0.000000000 -6.261796486 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.883765131 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 2.055200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 42.41150969 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 Eigenvalues of metric 1 0.161E-03 0.398E-03 0.498E-03 0.543E-03 0.102E-02 0.125E-02 0.143E-02 0.200E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1018.692 MB (compressed) written to integral file ( 32.4%) Node minimum: 497.025 MB, node maximum: 521.667 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 393255472. AND WROTE 126203418. INTEGRALS IN 367 RECORDS. CPU TIME: 12.97 SEC, REAL TIME: 18.48 SEC SORT2 READ 252711191. AND WROTE 378001260. INTEGRALS IN 3980 RECORDS. CPU TIME: 5.02 SEC, REAL TIME: 11.53 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 98.61 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT EMBED KS INT EMBED CCSD(T) HF KS INT EMBED CPU TIMES * 21583.56 43.32 59.22 84.20 35.04 0.26 1551.80 61.01 35.30 40.44 69.64 REAL TIME * 23217.44 SEC DISK USED * 5.75 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.3 190390 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: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/canonical (state 1.0) Initial occupancy: 11 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.17126758 231.487498 0.96769 0.84812 -1.53661 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.367D-04 -270.17121522 231.546241 0.96669 0.84725 -1.47086 1 diag 3 0.567D-04 0.135D-03 -270.17127180 231.499664 0.96747 0.84793 -1.52249 2 diag 4 0.443D-04 0.267D-05 -270.17127181 231.500111 0.96747 0.84793 -1.52248 3 diag 5 0.578D-06 0.124D-06 -270.17127182 231.499856 0.96747 0.84793 -1.52259 0 orth Final occupancy: 11 !RKS STATE 1.1 Energy -270.171271817143 Nuclear energy -70.67309908 One-electron energy -299.33175739 Two-electron energy 115.74992819 Projector correction 0.3009E-07 SCF exchange energy -18.79214649 Factor= 0.2000 Density functional -15.91634358 B88=-19.03436791 DIRAC=-17.06962519 LYP= -0.70916459 VWN5= -1.42950186 Virial quotient -1.78030072 !RKS STATE 1.1 Dipole moment 0.96747303 0.84793315 -1.52258709 Dipole moment /Debye 2.45891011 2.15508994 -3.86977690 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.234312 -10.363062 -10.235697 -1.096689 -0.683958 -0.582381 -0.457657 -0.440084 -0.438781 -0.372690 11.1 12.1 13.1 -0.211077 -0.133303 -0.085975 HOMO 11.1 -0.211077 = -5.7437eV LUMO 12.1 -0.133303 = -3.6274eV LUMO-HOMO 0.077774 = 2.1163eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 11 99.82 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 RKS PROGRAMS * TOTAL KS INT EMBED KS INT EMBED CCSD(T) HF KS INT CPU TIMES * 21617.69 34.13 43.32 59.22 84.20 35.04 0.26 1551.80 61.01 35.30 40.44 REAL TIME * 23254.64 SEC DISK USED * 5.75 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(14) = -270.17127182 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.28864543 201.432422 0.96747 0.84793 -1.52259 0 start 2 0.000D+00 0.472D-02 -269.32203515 200.053291 0.92426 0.81004 -1.44507 1 diag 3 0.158D-02 0.105D-02 -269.32618964 200.304265 0.91614 0.80288 -1.49552 2 diag 4 0.580D-03 0.643D-03 -269.32779844 200.438906 0.91583 0.80259 -1.46811 3 diag 5 0.233D-03 0.347D-03 -269.32867491 200.334002 0.91376 0.80078 -1.52558 4 diag 6 0.195D-03 0.159D-03 -269.32916936 200.375432 0.91212 0.79934 -1.55609 5 diag 7 0.227D-03 0.611D-04 -269.32923728 200.369527 0.91200 0.79924 -1.58106 6 diag 8 0.869D-04 0.370D-04 -269.32925158 200.369995 0.91160 0.79890 -1.58633 7 orth 9 0.451D-04 0.105D-04 -269.32925297 200.371956 0.91157 0.79887 -1.58871 8 diag 10 0.128D-04 0.402D-05 -269.32925320 200.371808 0.91158 0.79888 -1.58901 9 diag 11 0.419D-05 0.141D-05 -269.32925322 200.371837 0.91160 0.79890 -1.58896 9 diag 12 0.145D-05 0.511D-06 -269.32925324 200.371765 0.91160 0.79890 -1.58897 0 orth Final occupancy: 11 !RHF STATE 1.1 Energy -269.329253236440 Nuclear energy -70.67309908 One-electron energy -298.84203665 Two-electron energy 100.18588245 Projector correction 0.4174E-07 Virial quotient -1.78025217 !RHF STATE 1.1 Dipole moment 0.91160304 0.79890341 -1.58897438 Dipole moment /Debye 2.31691205 2.03047693 -4.03850551 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.680200 -11.467042 -11.280325 -1.449335 -0.903551 -0.804329 -0.622382 -0.612061 -0.600781 -0.510655 11.1 12.1 13.1 -0.304474 0.039744 0.071748 HOMO 11.1 -0.304474 = -8.2852eV LUMO 12.1 0.039744 = 1.0815eV LUMO-HOMO 0.344219 = 9.3667eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 12 102.13 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL HF KS INT EMBED KS INT EMBED CCSD(T) HF KS CPU TIMES * 21678.23 60.54 34.13 43.32 59.22 84.20 35.04 0.26 1551.80 61.01 35.30 REAL TIME * 23318.60 SEC DISK USED * 5.75 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 3 ( 3 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 223 ( 223 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1784 Number of doubly external CSFs: 1592220 Total number of CSFs: 1594005 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.78 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 121.32 Mwords without degradation in triples Integral transformation finished. Total CPU: 61.14 sec, npass= 1 Memory used: 62.42 MW Reference energy: -269.32925327 MP2 singlet pair energy: -0.34727915 MP2 triplet pair energy: -0.20388845 MP2 correlation energy: -0.55116760 MP2 total energy: -269.88042087 SCS-MP2 correlation energy: -0.54359890 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -269.87285218 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.20227436 -0.56365870 -269.89291197 -0.01249110 0.01959057 0.13D-01 0.78D-02 1 1 115.30 57.83 2 1.22915218 -0.56279165 -269.89204493 0.00086705 -0.02125064 0.95D-03 0.18D-02 2 2 171.24 57.62 3 1.25677311 -0.56588958 -269.89514285 -0.00309793 -0.00674213 0.72D-03 0.49D-03 3 3 226.51 57.63 4 1.28067165 -0.56679298 -269.89604626 -0.00090340 -0.00387241 0.30D-03 0.20D-03 4 4 281.21 58.48 5 1.30813152 -0.56764621 -269.89689948 -0.00085323 -0.00267774 0.77D-04 0.63D-04 5 5 335.93 58.96 6 1.32802069 -0.56779763 -269.89705090 -0.00015142 -0.00122849 0.23D-04 0.10D-04 6 6 392.14 58.81 7 1.33616510 -0.56780463 -269.89705791 -0.00000701 -0.00043155 0.36D-05 0.22D-05 6 2 444.96 60.78 8 1.33820334 -0.56785257 -269.89710584 -0.00004794 -0.00007154 0.41D-06 0.27D-06 6 1 492.00 59.39 9 1.33865370 -0.56786276 -269.89711603 -0.00001019 -0.00000935 0.11D-06 0.47D-07 6 3 538.70 58.09 10 1.33889759 -0.56786658 -269.89711985 -0.00000382 -0.00001124 0.18D-07 0.23D-07 6 4 577.64 56.25 11 1.33885302 -0.56787054 -269.89712381 -0.00000396 0.00001165 0.12D-07 0.57D-08 6 2 616.33 54.73 12 1.33893806 -0.56787070 -269.89712397 -0.00000016 -0.00000459 0.25D-08 0.30D-08 6 5 655.10 53.46 13 1.33900615 -0.56787032 -269.89712360 0.00000037 -0.00000376 0.64D-09 0.83D-09 6 6 693.96 52.40 Norm of t1 vector: 0.24847718 S-energy: -0.00000298 T1 diagnostic: 0.04392497 D1 diagnostic: 0.14088399 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) 4 1 1 -0.06413810 5 1 3 0.05165464 6 1 2 0.05260146 8 1 3 0.11941246 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 5 5 1 1 3 3 -0.05361416 6 6 1 1 2 2 -0.07553860 8 4 1 1 3 1 -0.07825079 8 8 1 1 1 1 -0.16947428 8 8 1 1 3 3 -0.10240845 Total CPU time for triples: 663.13 sec RESULTS ======= Reference energy -269.329253272770 CCSD singlet pair energy -0.391204790190 CCSD triplet pair energy -0.176662551566 CCSD correlation energy -0.567870322798 Triples (T) contribution -0.038549609750 Total correlation energy -0.606419932548 CCSD total energy -269.897123595568 CCSD[T] energy -269.940431972034 CCSD-T energy -269.933823875279 !CCSD(T) total energy -269.935673205318 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 61.85 3.61 65.46 66.29 CCSD iterations 632.18 13.42 645.60 681.22 Triples 663.13 4.59 667.72 668.07 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 4731140 Max. memory used in ccsd: 6083248 Max. memory used in cckext: 4396441 (13 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 390.53 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 12 102.13 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) HF CPU TIMES * 23035.72 1357.48 60.54 34.13 43.32 59.22 84.20 35.04 0.26 1551.80 61.01 REAL TIME * 24734.82 SEC DISK USED * 5.75 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING FINAL(14) = -269.93567321 AU SETTING CORRECT(14) = 3.25570227D-07 AU SETTING FINAL_CORRECT(14) = -269.93567288 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 390.56 500 610 900 970 1000 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1800 1380 700 H0 H01 SMH MOLCAS OPER GRID JKOP GEOM 2 5 100.96 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) CPU TIMES * 23035.94 0.21 1357.48 60.54 34.13 43.32 59.22 84.20 35.04 0.26 1551.80 REAL TIME * 24735.04 SEC DISK USED * 5.76 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** DO I = 15.00000000 SETTING BASIS = TZVP SETTING X = -2.10520000 SETTING Y = -3.36360000 ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 10 Library entry O P def2-TZVP selected for orbital group 10 Library entry O D def2-TZVP selected for orbital group 10 Library entry O F def2-TZVP selected for orbital group 10 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 -4.879601666 -4.277060601 1.824763010 2 H1 1.00 -3.882153195 -5.598151128 2.985939242 3 H2 1.00 -6.058643369 -3.115090684 2.985880660 4 H3 1.00 -6.023675877 -5.279915579 0.492887816 5 C2 6.00 -2.971626456 -2.604690776 0.399297240 6 H4 1.00 -3.969074927 -1.283577573 -0.761854425 7 H5 1.00 -1.792607430 -3.766658803 -0.761848756 8 C3 6.00 -1.324979583 -1.161370874 2.316199516 9 H6 1.00 -2.503998609 0.000593374 3.477347403 10 H7 1.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.978251437 14 O1 8.00 0.000000000 0.000000000 -6.356282793 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.978251437 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 2.105200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 46 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 32 ( 32A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 201.64594195 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 Eigenvalues of metric 1 0.163E-03 0.401E-03 0.503E-03 0.547E-03 0.103E-02 0.126E-02 0.145E-02 0.212E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1010.565 MB (compressed) written to integral file ( 32.2%) Node minimum: 491.258 MB, node maximum: 519.307 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 392446153. AND WROTE 125197979. INTEGRALS IN 366 RECORDS. CPU TIME: 11.02 SEC, REAL TIME: 15.81 SEC SORT2 READ 250750772. AND WROTE 378001260. INTEGRALS IN 3962 RECORDS. CPU TIME: 5.18 SEC, REAL TIME: 12.33 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.81 500 610 700 900 950 970 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 5 100.96 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL INT EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CPU TIMES * 23071.76 35.82 0.21 1357.48 60.54 34.13 43.32 59.22 84.20 35.04 0.26 REAL TIME * 24784.71 SEC DISK USED * 5.76 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.2 190390 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: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 23 Molecular orbital dump at record 2100.2 Initial occupancy: 23 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.77020959 657.688170 -0.01512 -0.01334 -1.83398 0 start 2 0.000D+00 0.830D-02 -264.70833952 640.167102 -3.02922 -2.65580 20.10220 1 diag 3 0.143D-01 0.253D-01 -269.79727173 638.440276 -0.11983 -0.10528 -4.12569 2 diag 4 0.138D-01 0.868D-02 -270.10445298 643.922677 -0.04682 -0.04123 1.12375 3 diag 5 0.422D-02 0.371D-02 -270.15007246 646.306119 -0.26750 -0.23460 0.88363 4 diag 6 0.207D-02 0.144D-02 -270.15938407 644.887290 -0.30423 -0.26684 0.59279 5 diag 7 0.729D-03 0.385D-03 -270.15981962 644.932262 -0.24526 -0.21514 0.66345 6 diag 8 0.242D-03 0.214D-03 -270.16007564 644.975455 -0.25182 -0.22089 0.56473 7 diag 9 0.132D-03 0.679D-04 -270.16009769 644.987900 -0.25712 -0.22554 0.56688 8 diag 10 0.338D-04 0.251D-04 -270.16010054 644.984103 -0.25695 -0.22539 0.57408 9 orth 11 0.973D-05 0.813D-05 -270.16010094 644.982750 -0.25674 -0.22521 0.57734 9 diag 12 0.431D-05 0.278D-05 -270.16010057 644.982760 -0.25673 -0.22520 0.58291 0 orth Final occupancy: 23 !RKS STATE 1.1 Energy -270.160100568379 Nuclear energy 201.64594195 One-electron energy -763.35334941 Two-electron energy 322.49137978 SCF exchange energy -36.59829034 Factor= 0.2000 Density functional -30.94407289 B88=-36.82863381 DIRAC=-33.11981825 LYP= -1.50748965 VWN5= -2.93054986 Virial quotient -1.00590482 !RKS STATE 1.1 Dipole moment -0.25673453 -0.22520137 0.58290612 Dipole moment /Debye -0.65251136 -0.57236731 1.48150254 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.234537 -10.361281 -10.235306 -10.182043 -10.172726 -10.152805 -1.096821 -0.823871 -0.724373 -0.616152 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.607372 -0.569955 -0.486606 -0.449967 -0.440580 -0.438368 -0.435167 -0.416644 -0.406192 -0.358655 21.1 22.1 23.1 24.1 25.1 -0.353198 -0.268336 -0.190908 -0.142567 -0.085584 HOMO 23.1 -0.190908 = -5.1949eV LUMO 24.1 -0.142567 = -3.8795eV LUMO-HOMO 0.048341 = 1.3154eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.81 500 610 700 900 950 970 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 6 102.53 1000 520 1800 9001 700 2100 BASIS MCVARS GRID CHANGE-E GEOM RKS PROGRAMS * TOTAL KS INT EMBED CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 23148.93 77.16 35.82 0.21 1357.48 60.54 34.13 43.32 59.22 84.20 35.04 REAL TIME * 24865.05 SEC DISK USED * 5.76 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(15) = -270.16010057 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Pipek-Mezey localisation finished (npass= 6 nrot= 68 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 14 nrot= 1568 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 1 nrot= 0 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Mulliken population on active atoms 1- 10 1.999999 2.000068 1.998866 0.002894 0.001317 0.000009 1.999894 2.079954 0.002342 0.011626 11- 20 0.000746 1.998619 0.000409 2.003523 1.998988 1.998326 0.026852 0.001634 0.001634 0.022022 21- 23 0.011543 1.018897 1.977812 Total population of LMOs on active atoms = 21.1580 Atoms in active region: C4 H8 C5 O1 MOs in active region: 22.1 23.1 16.1 12.1 3.1 15.1 7.1 1.1 2.1 14.1 8.1 Total number of electrons: 46.0000 Number of frozen electrons: 24.0000 Number of active electrons: 22.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Writing new orbitals to dump 5100.2 Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms = 99 Number of functions on enviorment atoms =135 Mulliken net orbital population of ALL AOs = 10.91377 Mulliken net orbital population of active AOs = 0.30577 Mulliken net orbital population on environment AOs =10.60800 ######################################################### Doing the large basis perturbative correction: Denkeep = 0.0000000 ######################################################### Functions on active atoms 1- 20 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 21- 40 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 41- 60 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 61- 80 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 81- 99 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Keeping basis centres : 1 [C] 2 [H] 3 [H] 4 [H] 5 [C] 6 [H] 7 [H] 8 [C] 9 [H] 10 [H] 11 [C] 12 [H] 13 [C] 14 [O] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Number of functions is being trimmed from 234 to 234 Full orthogonality measure 1.8631762593117697E-015 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Method before DFT isRKS Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 0.2 Created sensible starting orbitals Active obital eigenvalues 1- 10 -19.234537 -10.361281 -10.235306 -1.096813 -0.681857 -0.581795 -0.452138 -0.439883 -0.438677 -0.370952 11- 20 -0.208788 -0.142567 -0.085584 -0.070121 0.032859 0.063072 0.081855 0.084825 0.107153 0.115411 21- 30 0.126063 0.129307 0.150691 0.152174 0.184538 0.192023 0.211019 0.218687 0.238426 0.258010 31- 40 0.261111 0.289532 0.292130 0.296505 0.309645 0.329853 0.364516 0.372674 0.385208 0.396708 41- 50 0.412469 0.420519 0.431861 0.444927 0.452202 0.472337 0.479082 0.479690 0.488362 0.507081 51- 60 0.507260 0.534160 0.556880 0.558760 0.581500 0.601044 0.616698 0.670538 0.675801 0.728776 61- 70 0.758720 0.765675 0.811542 0.816361 0.847944 0.848937 0.891094 0.922883 0.947293 0.965321 71- 80 0.983531 1.025122 1.047612 1.073627 1.086597 1.118825 1.137921 1.142989 1.177878 1.180498 81- 90 1.196931 1.243844 1.292430 1.361574 1.398336 1.409574 1.459135 1.474813 1.486475 1.507252 91-100 1.519090 1.528609 1.542765 1.544652 1.577999 1.584827 1.586208 1.589747 1.604653 1.697531 101-110 1.786569 1.789080 1.803019 1.817715 1.884507 1.886547 1.909113 1.922252 1.956339 1.964878 111-120 1.979048 2.050202 2.082583 2.117337 2.121406 2.161093 2.190081 2.230121 2.283028 2.335053 121-130 2.336759 2.362500 2.388173 2.443014 2.477749 2.490614 2.498432 2.535618 2.546193 2.570089 131-140 2.603138 2.617095 2.622582 2.635219 2.638926 2.652004 2.670099 2.682784 2.697527 2.738784 141-150 2.741664 2.774847 2.813806 2.821492 2.858625 2.880541 2.915286 2.915911 2.942967 2.948290 151-160 2.962832 2.966139 2.986800 2.997034 3.014635 3.056679 3.067759 3.095523 3.133319 3.150235 161-170 3.158432 3.186151 3.187205 3.260221 3.262237 3.263957 3.361293 3.393161 3.416108 3.435082 171-180 3.460009 3.491097 3.497910 3.541641 3.552764 3.564979 3.570852 3.581283 3.630579 3.633849 181-190 3.726768 3.768266 3.801426 3.868993 3.888673 3.940327 3.979102 4.072960 4.080057 4.119649 191-200 4.157926 4.175269 4.267457 4.333514 4.374856 4.444476 4.464027 4.508588 4.579502 4.674011 201-210 4.701288 4.837122 4.892384 4.966774 5.076401 5.076519 5.325646 5.328133 5.904813 5.929946 211-220 6.153740 6.205527 6.209771 6.686906 6.688174 6.870696 21.936052 22.368392 22.440434 22.509121 221-230 22.739146 43.600064************************************************************************************************ 231-234************************************************ Trimmed basis set is: Basis set: RE-BASIS Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag sucessfully set Writing new orbitals to dump 5100.2 Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.978251437 14 O1 8.00 0.000000000 0.000000000 -6.356282793 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.978251437 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 2.105200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 42.04585967 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 Eigenvalues of metric 1 0.163E-03 0.401E-03 0.503E-03 0.547E-03 0.103E-02 0.126E-02 0.145E-02 0.212E-02 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ekern(old,new): -71.109419314258048 42.045859674200869 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 systems For open shell systems the priority is maintaining the corect occupations Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 105.81 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 4 2 0.44 8000 8001 PROGRAMS * TOTAL EMBED KS INT EMBED CCSD(T) HF KS INT EMBED KS CPU TIMES * 23215.73 66.80 77.16 35.82 0.21 1357.48 60.54 34.13 43.32 59.22 84.20 REAL TIME * 24932.53 SEC DISK USED * 5.76 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -3.978251437 14 O1 8.00 0.000000000 0.000000000 -6.356282793 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 11-13 3.978251437 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 2.105200000) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 5-11-13 95.77001071 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 8-11-13 142.73999454 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 11-13-14 180.00000000 12-11-13 129.14176229 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 42.04585967 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 Eigenvalues of metric 1 0.163E-03 0.401E-03 0.503E-03 0.547E-03 0.103E-02 0.126E-02 0.145E-02 0.212E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1010.303 MB (compressed) written to integral file ( 32.2%) Node minimum: 503.316 MB, node maximum: 506.986 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 392446153. AND WROTE 125197979. INTEGRALS IN 366 RECORDS. CPU TIME: 12.09 SEC, REAL TIME: 16.65 SEC SORT2 READ 250750772. AND WROTE 378001260. INTEGRALS IN 3868 RECORDS. CPU TIME: 5.03 SEC, REAL TIME: 11.93 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 105.81 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT EMBED KS INT EMBED CCSD(T) HF KS INT EMBED CPU TIMES * 23253.33 37.60 66.80 77.16 35.82 0.21 1357.48 60.54 34.13 43.32 59.22 REAL TIME * 24983.08 SEC DISK USED * 5.76 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 1.2 190390 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: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/canonical (state 1.0) Initial occupancy: 11 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.16009572 230.641816 0.97641 0.85576 -1.56866 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.403D-04 -270.16003045 230.705234 0.97523 0.85472 -1.49488 1 diag 3 0.640D-04 0.149D-03 -270.16010095 230.654338 0.97615 0.85552 -1.55302 2 diag 4 0.501D-04 0.315D-05 -270.16010095 230.655032 0.97616 0.85553 -1.55295 3 diag 5 0.658D-06 0.687D-07 -270.16010097 230.655014 0.97616 0.85553 -1.55295 0 orth Final occupancy: 11 !RKS STATE 1.1 Energy -270.160100972459 Nuclear energy -71.10941931 One-electron energy -298.46709713 Two-electron energy 115.32750714 Projector correction 0.2687E-07 SCF exchange energy -18.78569240 Factor= 0.2000 Density functional -15.91109169 B88=-19.02899164 DIRAC=-17.06245179 LYP= -0.70831959 VWN5= -1.42885629 Virial quotient -1.78011655 !RKS STATE 1.1 Dipole moment 0.97615549 0.85552950 -1.55295367 Dipole moment /Debye 2.48097726 2.17439666 -3.94695599 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.235064 -10.361739 -10.234631 -1.097171 -0.681539 -0.582054 -0.452239 -0.440184 -0.438984 -0.370667 11.1 12.1 13.1 -0.208607 -0.142429 -0.085816 HOMO 11.1 -0.208607 = -5.6765eV LUMO 12.1 -0.142429 = -3.8757eV LUMO-HOMO 0.066178 = 1.8008eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 11 107.02 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 RKS PROGRAMS * TOTAL KS INT EMBED KS INT EMBED CCSD(T) HF KS INT CPU TIMES * 23285.70 32.37 37.60 66.80 77.16 35.82 0.21 1357.48 60.54 34.13 43.32 REAL TIME * 25017.38 SEC DISK USED * 5.76 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(15) = -270.16010097 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.27756320 200.597906 0.97616 0.85553 -1.55295 0 start 2 0.000D+00 0.472D-02 -269.31191385 199.238803 0.93139 0.81630 -1.48498 1 diag 3 0.159D-02 0.105D-02 -269.31658153 199.488305 0.92221 0.80822 -1.54034 2 diag 4 0.599D-03 0.653D-03 -269.31834669 199.633405 0.92170 0.80776 -1.51090 3 diag 5 0.242D-03 0.359D-03 -269.31936275 199.530230 0.91942 0.80577 -1.57025 4 diag 6 0.215D-03 0.165D-03 -269.31990534 199.578363 0.91766 0.80423 -1.60093 5 diag 7 0.245D-03 0.598D-04 -269.31996577 199.574052 0.91756 0.80415 -1.62290 6 diag 8 0.827D-04 0.343D-04 -269.31997799 199.574746 0.91723 0.80387 -1.62743 7 orth 9 0.413D-04 0.103D-04 -269.31997931 199.576997 0.91722 0.80386 -1.62932 8 diag 10 0.119D-04 0.410D-05 -269.31997958 199.576804 0.91725 0.80389 -1.62954 9 diag 11 0.437D-05 0.142D-05 -269.31997960 199.576858 0.91728 0.80392 -1.62947 9 diag 12 0.155D-05 0.502D-06 -269.31997960 199.576774 0.91728 0.80392 -1.62949 0 orth Final occupancy: 11 !RHF STATE 1.1 Energy -269.319979604827 Nuclear energy -71.10941931 One-electron energy -297.99894756 Two-electron energy 99.78838724 Projector correction 0.2787E-07 Virial quotient -1.77984451 !RHF STATE 1.1 Dipole moment 0.91727934 0.80391835 -1.62949394 Dipole moment /Debye 2.33133881 2.04322280 -4.14148921 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.680600 -11.463279 -11.275978 -1.449524 -0.898213 -0.804698 -0.617121 -0.610422 -0.600845 -0.507144 11.1 12.1 13.1 -0.303261 0.032784 0.071514 HOMO 11.1 -0.303261 = -8.2521eV LUMO 12.1 0.032784 = 0.8921eV LUMO-HOMO 0.336045 = 9.1443eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 12 109.33 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL HF KS INT EMBED KS INT EMBED CCSD(T) HF KS CPU TIMES * 23341.74 56.02 32.37 37.60 66.80 77.16 35.82 0.21 1357.48 60.54 34.13 REAL TIME * 25077.08 SEC DISK USED * 5.76 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 3 ( 3 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 223 ( 223 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1784 Number of doubly external CSFs: 1592220 Total number of CSFs: 1594005 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.78 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 121.32 Mwords without degradation in triples Integral transformation finished. Total CPU: 61.61 sec, npass= 1 Memory used: 62.42 MW Reference energy: -269.31997965 MP2 singlet pair energy: -0.34531534 MP2 triplet pair energy: -0.20147458 MP2 correlation energy: -0.54678992 MP2 total energy: -269.86676956 SCS-MP2 correlation energy: -0.53974037 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -269.85972001 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.20101209 -0.56064366 -269.88062331 -0.01385374 0.01802862 0.13D-01 0.79D-02 1 1 109.51 47.83 2 1.22824102 -0.56000639 -269.87998604 0.00063727 -0.02117289 0.90D-03 0.19D-02 2 2 161.23 50.16 3 1.25681056 -0.56336130 -269.88334094 -0.00335491 -0.00682652 0.70D-03 0.59D-03 3 3 209.41 49.73 4 1.28254363 -0.56452275 -269.88450240 -0.00116145 -0.00401815 0.29D-03 0.27D-03 4 4 265.40 51.54 5 1.31527721 -0.56568164 -269.88566128 -0.00115888 -0.00304481 0.82D-04 0.93D-04 5 5 317.26 51.81 6 1.34193659 -0.56592591 -269.88590556 -0.00024427 -0.00156583 0.22D-04 0.16D-04 6 6 364.84 51.26 7 1.35265717 -0.56592923 -269.88590887 -0.00000332 -0.00053559 0.39D-05 0.32D-05 6 2 409.38 50.42 8 1.35422142 -0.56597393 -269.88595358 -0.00004470 -0.00003298 0.11D-05 0.87D-06 6 6 457.00 50.18 9 1.35559472 -0.56599894 -269.88597858 -0.00002501 -0.00002986 0.96D-07 0.11D-06 6 3 503.29 49.85 10 1.35583080 -0.56599797 -269.88597762 0.00000097 -0.00003235 0.40D-07 0.22D-07 6 1 554.77 50.11 11 1.35562061 -0.56599802 -269.88597766 -0.00000005 0.00002047 0.10D-07 0.11D-07 6 5 605.44 50.23 12 1.35567926 -0.56599803 -269.88597767 -0.00000001 -0.00000570 0.58D-08 0.35D-08 6 4 648.56 49.71 Norm of t1 vector: 0.24953118 S-energy: 0.00000980 T1 diagnostic: 0.04411130 D1 diagnostic: 0.14104478 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) 4 1 1 -0.06613336 5 1 3 0.05161846 6 1 2 0.05198314 8 1 3 0.12018765 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 5 5 1 1 3 3 -0.05632474 6 6 1 1 2 2 -0.07402004 8 4 1 1 3 1 -0.08164803 8 8 1 1 1 1 -0.20736715 8 8 1 1 3 3 -0.09162923 Total CPU time for triples: 737.16 sec RESULTS ======= Reference energy -269.319979646252 CCSD singlet pair energy -0.390613501359 CCSD triplet pair energy -0.175394327700 CCSD correlation energy -0.565998028378 Triples (T) contribution -0.038938116946 Total correlation energy -0.604936145324 CCSD total energy -269.885977674630 CCSD[T] energy -269.929600456714 CCSD-T energy -269.923028082046 !CCSD(T) total energy -269.924915791576 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 62.26 3.71 65.97 66.46 CCSD iterations 586.38 9.58 595.96 596.53 Triples 737.16 4.04 741.20 742.74 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 4731140 Max. memory used in ccsd: 6083248 Max. memory used in cckext: 4396441 (12 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 390.53 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 12 109.33 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) HF CPU TIMES * 24727.81 1386.07 56.02 32.37 37.60 66.80 77.16 35.82 0.21 1357.48 60.54 REAL TIME * 26483.33 SEC DISK USED * 5.77 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING FINAL(15) = -269.92491579 AU SETTING CORRECT(15) = 4.04080083D-07 AU SETTING FINAL_CORRECT(15) = -269.92491539 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 390.56 500 610 900 970 1000 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1800 1380 700 H0 H01 SMH MOLCAS OPER GRID JKOP GEOM 2 5 108.16 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) CPU TIMES * 24728.03 0.22 1386.07 56.02 32.37 37.60 66.80 77.16 35.82 0.21 1357.48 REAL TIME * 26483.55 SEC DISK USED * 5.78 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** DO I = 16.00000000 SETTING BASIS = TZVP SETTING X = -2.15520000 SETTING Y = -3.41360000 ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 10 Library entry O P def2-TZVP selected for orbital group 10 Library entry O D def2-TZVP selected for orbital group 10 Library entry O F def2-TZVP selected for orbital group 10 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 -4.879601666 -4.277060601 1.824763010 2 H1 1.00 -3.882153195 -5.598151128 2.985939242 3 H2 1.00 -6.058643369 -3.115090684 2.985880660 4 H3 1.00 -6.023675877 -5.279915579 0.492887816 5 C2 6.00 -2.971626456 -2.604690776 0.399297240 6 H4 1.00 -3.969074927 -1.283577573 -0.761854425 7 H5 1.00 -1.792607430 -3.766658803 -0.761848756 8 C3 6.00 -1.324979583 -1.161370874 2.316199516 9 H6 1.00 -2.503998609 0.000593374 3.477347403 10 H7 1.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -4.072737744 14 O1 8.00 0.000000000 0.000000000 -6.450769099 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 NUCLEAR CHARGE: 46 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 32 ( 32A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 200.85898303 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 Eigenvalues of metric 1 0.164E-03 0.404E-03 0.509E-03 0.550E-03 0.104E-02 0.127E-02 0.147E-02 0.219E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1002.177 MB (compressed) written to integral file ( 32.0%) Node minimum: 434.897 MB, node maximum: 567.280 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 391549022. AND WROTE 124191787. INTEGRALS IN 361 RECORDS. CPU TIME: 12.07 SEC, REAL TIME: 17.17 SEC SORT2 READ 248793783. AND WROTE 378001260. INTEGRALS IN 4328 RECORDS. CPU TIME: 5.91 SEC, REAL TIME: 11.83 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.81 500 610 700 900 950 970 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 5 108.16 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL INT EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CPU TIMES * 24767.82 39.78 0.22 1386.07 56.02 32.37 37.60 66.80 77.16 35.82 0.21 REAL TIME * 26536.47 SEC DISK USED * 5.78 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.3 190390 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: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 23 Molecular orbital dump at record 2100.2 Initial occupancy: 23 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.75532621 656.146413 -0.02429 -0.02132 -1.92995 0 start 2 0.000D+00 0.832D-02 -264.57372515 638.648386 -2.99963 -2.62993 20.59244 1 diag 3 0.144D-01 0.253D-01 -269.78047830 636.842474 -0.14476 -0.12716 -4.20636 2 diag 4 0.138D-01 0.874D-02 -270.09257003 642.345995 -0.06885 -0.06057 1.16078 3 diag 5 0.426D-02 0.376D-02 -270.13931968 644.719557 -0.30601 -0.26833 0.90490 4 diag 6 0.211D-02 0.148D-02 -270.14924285 643.304606 -0.33699 -0.29556 0.59199 5 diag 7 0.755D-03 0.382D-03 -270.14964136 643.352831 -0.27161 -0.23823 0.65892 6 diag 8 0.251D-03 0.226D-03 -270.14992592 643.400516 -0.28234 -0.24763 0.55548 7 diag 9 0.146D-03 0.758D-04 -270.14995418 643.412237 -0.28819 -0.25276 0.56108 8 diag 10 0.365D-04 0.291D-04 -270.14995817 643.407631 -0.28798 -0.25259 0.57011 9 orth 11 0.116D-04 0.102D-04 -270.14995884 643.405936 -0.28779 -0.25241 0.57459 9 diag 12 0.653D-05 0.305D-05 -270.14995855 643.406340 -0.28770 -0.25234 0.57916 0 orth Final occupancy: 23 !RKS STATE 1.1 Energy -270.149958553942 Nuclear energy 200.85898303 One-electron energy -761.77193737 Two-electron energy 321.70317016 SCF exchange energy -36.59252264 Factor= 0.2000 Density functional -30.94017438 B88=-36.82479592 DIRAC=-33.11452236 LYP= -1.50673100 VWN5= -2.93003904 Virial quotient -1.00583384 !RKS STATE 1.1 Dipole moment -0.28770452 -0.25234211 0.57916433 Dipole moment /Debye -0.73122406 -0.64134767 1.47199247 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.235025 -10.359496 -10.233599 -10.181235 -10.174598 -10.154778 -1.097051 -0.824032 -0.724655 -0.616354 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.604532 -0.570668 -0.486995 -0.446881 -0.440119 -0.438415 -0.434129 -0.417529 -0.406508 -0.359623 21.1 22.1 23.1 24.1 25.1 -0.353929 -0.268560 -0.187969 -0.150524 -0.085122 HOMO 23.1 -0.187969 = -5.1149eV LUMO 24.1 -0.150524 = -4.0960eV LUMO-HOMO 0.037446 = 1.0189eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.81 500 610 700 900 950 970 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 6 109.73 1000 520 1800 9001 700 2100 BASIS MCVARS GRID CHANGE-E GEOM RKS PROGRAMS * TOTAL KS INT EMBED CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 24842.56 74.74 39.78 0.22 1386.07 56.02 32.37 37.60 66.80 77.16 35.82 REAL TIME * 26614.67 SEC DISK USED * 5.78 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(16) = -270.14995855 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Pipek-Mezey localisation finished (npass= 6 nrot= 68 Thresh= 0.10D-11 CPU= 0.01 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 14 nrot= 1604 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 1 nrot= 0 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Mulliken population on active atoms 1- 10 1.999999 2.000068 1.998977 0.002906 0.001306 0.000008 1.999899 2.083239 0.002751 0.010446 11- 20 0.000644 1.998724 0.000318 2.002343 1.999079 1.998491 0.036688 0.001684 0.001683 0.027325 21- 23 0.010388 1.005535 1.975442 Total population of LMOs on active atoms = 21.1579 Atoms in active region: C4 H8 C5 O1 MOs in active region: 22.1 23.1 16.1 12.1 3.1 15.1 7.1 1.1 2.1 14.1 8.1 Total number of electrons: 46.0000 Number of frozen electrons: 24.0000 Number of active electrons: 22.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Writing new orbitals to dump 5100.2 Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms = 99 Number of functions on enviorment atoms =135 Mulliken net orbital population of ALL AOs = 10.94131 Mulliken net orbital population of active AOs = 0.31320 Mulliken net orbital population on environment AOs =10.62811 ######################################################### Doing the large basis perturbative correction: Denkeep = 0.0000000 ######################################################### Functions on active atoms 1- 20 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 21- 40 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 41- 60 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 61- 80 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 81- 99 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Keeping basis centres : 1 [C] 2 [H] 3 [H] 4 [H] 5 [C] 6 [H] 7 [H] 8 [C] 9 [H] 10 [H] 11 [C] 12 [H] 13 [C] 14 [O] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Number of functions is being trimmed from 234 to 234 Full orthogonality measure 1.3187995262439691E-015 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Method before DFT isRKS Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.2 Created sensible starting orbitals Active obital eigenvalues 1- 10 -19.235025 -10.359496 -10.233599 -1.097043 -0.679554 -0.581345 -0.446722 -0.439788 -0.438671 -0.368514 11- 20 -0.206265 -0.150524 -0.085122 -0.071528 0.032748 0.063349 0.081903 0.084625 0.106725 0.115271 21- 30 0.125740 0.128375 0.150642 0.151921 0.183922 0.191323 0.211474 0.218215 0.237481 0.257438 31- 40 0.260611 0.289329 0.291917 0.296961 0.309593 0.329821 0.363009 0.371658 0.384889 0.396064 41- 50 0.411473 0.417915 0.431311 0.444268 0.452268 0.471225 0.476935 0.479537 0.486439 0.505774 51- 60 0.507370 0.534165 0.555905 0.558223 0.580699 0.601467 0.615480 0.669732 0.673350 0.724154 61- 70 0.757125 0.760776 0.811512 0.813266 0.846775 0.847079 0.890167 0.921434 0.945914 0.965073 71- 80 0.977908 1.022335 1.043415 1.072823 1.083355 1.118350 1.133343 1.138554 1.170159 1.179839 81- 90 1.194711 1.235744 1.291862 1.362295 1.393495 1.406202 1.457707 1.470359 1.486446 1.505302 91-100 1.517151 1.526768 1.542043 1.542365 1.577513 1.584537 1.585030 1.590466 1.599768 1.695786 101-110 1.785031 1.786087 1.802392 1.816571 1.880533 1.883131 1.907335 1.921318 1.952801 1.964264 111-120 1.973024 2.040587 2.081223 2.109649 2.116546 2.157730 2.189569 2.225706 2.275502 2.332187 121-130 2.335591 2.352375 2.384695 2.437541 2.477833 2.482562 2.498136 2.531978 2.544803 2.569715 131-140 2.601528 2.616830 2.622448 2.632028 2.634971 2.649066 2.670939 2.680223 2.695016 2.738824 141-150 2.739507 2.767296 2.811903 2.818940 2.850837 2.866541 2.910429 2.914291 2.936535 2.939028 151-160 2.959143 2.965589 2.995320 2.997127 3.013637 3.058343 3.069060 3.092124 3.135327 3.152078 161-170 3.157063 3.184202 3.188499 3.257235 3.259000 3.264524 3.359599 3.391872 3.417621 3.431916 171-180 3.459749 3.472927 3.497353 3.534235 3.552670 3.563860 3.569355 3.570183 3.622943 3.635335 181-190 3.715983 3.765968 3.800802 3.867528 3.889249 3.939427 3.976883 4.072125 4.077178 4.099805 191-200 4.150686 4.170886 4.246968 4.332755 4.369720 4.438959 4.462953 4.503898 4.578328 4.669605 201-210 4.699731 4.831874 4.888334 4.965040 5.075679 5.075775 5.324876 5.326974 5.895523 5.919851 211-220 6.141798 6.204774 6.208788 6.685492 6.686355 6.869537 21.913006 22.366442 22.409867 22.494122 221-230 22.723126 43.592418************************************************************************************************ 231-234************************************************ Trimmed basis set is: Basis set: RE-BASIS Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag sucessfully set Writing new orbitals to dump 5100.2 Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -4.072737744 14 O1 8.00 0.000000000 0.000000000 -6.450769099 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 41.69465664 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 Eigenvalues of metric 1 0.164E-03 0.404E-03 0.509E-03 0.550E-03 0.104E-02 0.127E-02 0.147E-02 0.219E-02 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ekern(old,new): -71.535858209405149 41.694656644542967 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 systems For open shell systems the priority is maintaining the corect occupations Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 113.02 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 4 2 0.44 8000 8001 PROGRAMS * TOTAL EMBED KS INT EMBED CCSD(T) HF KS INT EMBED KS CPU TIMES * 24910.75 68.19 74.74 39.78 0.22 1386.07 56.02 32.37 37.60 66.80 77.16 REAL TIME * 26683.53 SEC DISK USED * 5.78 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -4.072737744 14 O1 8.00 0.000000000 0.000000000 -6.450769099 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 41.69465664 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 Eigenvalues of metric 1 0.164E-03 0.404E-03 0.509E-03 0.550E-03 0.104E-02 0.127E-02 0.147E-02 0.219E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 1002.177 MB (compressed) written to integral file ( 32.0%) Node minimum: 452.461 MB, node maximum: 549.716 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 391549022. AND WROTE 124191787. INTEGRALS IN 361 RECORDS. CPU TIME: 11.94 SEC, REAL TIME: 16.36 SEC SORT2 READ 248793783. AND WROTE 378001260. INTEGRALS IN 3452 RECORDS. CPU TIME: 4.87 SEC, REAL TIME: 12.73 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 113.02 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT EMBED KS INT EMBED CCSD(T) HF KS INT EMBED CPU TIMES * 24949.17 38.41 68.19 74.74 39.78 0.22 1386.07 56.02 32.37 37.60 66.80 REAL TIME * 26735.75 SEC DISK USED * 5.78 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 1.2 190390 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: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/canonical (state 1.0) Initial occupancy: 11 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.14995478 229.832864 0.98531 0.86356 -1.59431 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.351D-04 -270.14990466 229.885605 0.98420 0.86258 -1.52958 1 diag 3 0.571D-04 0.128D-03 -270.14995886 229.842418 0.98506 0.86334 -1.58077 2 diag 4 0.447D-04 0.332D-05 -270.14995887 229.843402 0.98507 0.86335 -1.58058 3 diag 5 0.680D-06 0.214D-06 -270.14995888 229.843668 0.98507 0.86335 -1.58043 0 orth Final occupancy: 11 !RKS STATE 1.1 Energy -270.149958878379 Nuclear energy -71.53585821 One-electron energy -297.62935057 Two-electron energy 114.92183421 Projector correction 0.2720E-07 SCF exchange energy -18.78098258 Factor= 0.2000 Density functional -15.90658433 B88=-19.02452736 DIRAC=-17.05614532 LYP= -0.70748489 VWN5= -1.42826444 Virial quotient -1.77990483 !RKS STATE 1.1 Dipole moment 0.98506697 0.86334520 -1.58042712 Dipole moment /Debye 2.50362650 2.19426089 -4.01678196 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.235443 -10.359874 -10.232982 -1.097333 -0.679268 -0.581560 -0.446799 -0.440034 -0.438920 -0.368264 11.1 12.1 13.1 -0.206089 -0.150382 -0.085312 HOMO 11.1 -0.206089 = -5.6080eV LUMO 12.1 -0.150382 = -4.0921eV LUMO-HOMO 0.055707 = 1.5159eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 11 114.22 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 RKS PROGRAMS * TOTAL KS INT EMBED KS INT EMBED CCSD(T) HF KS INT CPU TIMES * 24981.27 32.10 38.41 68.19 74.74 39.78 0.22 1386.07 56.02 32.37 37.60 REAL TIME * 26769.21 SEC DISK USED * 5.78 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(16) = -270.14995888 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.26816061 199.794096 0.98507 0.86335 -1.58043 0 start 2 0.000D+00 0.471D-02 -269.30347018 198.463369 0.93862 0.82268 -1.51910 1 diag 3 0.159D-02 0.106D-02 -269.30861780 198.710849 0.92834 0.81366 -1.57899 2 diag 4 0.618D-03 0.659D-03 -269.31050395 198.866569 0.92761 0.81302 -1.54577 3 diag 5 0.250D-03 0.367D-03 -269.31162028 198.765947 0.92516 0.81088 -1.60521 4 diag 6 0.230D-03 0.165D-03 -269.31216570 198.819427 0.92337 0.80932 -1.63382 5 diag 7 0.252D-03 0.565D-04 -269.31221561 198.816446 0.92329 0.80926 -1.65216 6 diag 8 0.755D-04 0.308D-04 -269.31222557 198.817323 0.92302 0.80903 -1.65592 7 orth 9 0.366D-04 0.996D-05 -269.31222680 198.819719 0.92304 0.80905 -1.65732 8 diag 10 0.109D-04 0.409D-05 -269.31222708 198.819485 0.92307 0.80909 -1.65746 9 diag 11 0.455D-05 0.139D-05 -269.31222711 198.819568 0.92311 0.80913 -1.65737 9 diag 12 0.161D-05 0.479D-06 -269.31222713 198.819477 0.92311 0.80913 -1.65740 0 orth Final occupancy: 11 !RHF STATE 1.1 Energy -269.312227127052 Nuclear energy -71.53585821 One-electron energy -297.18610729 Two-electron energy 99.40973833 Projector correction 0.4186E-07 Virial quotient -1.77942488 !RHF STATE 1.1 Dipole moment 0.92310719 0.80913153 -1.65739884 Dipole moment /Debye 2.34615078 2.05647252 -4.21241173 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.680108 -11.458666 -11.271474 -1.448935 -0.893444 -0.804455 -0.612004 -0.608284 -0.600222 -0.503515 11.1 12.1 13.1 -0.302210 0.026759 0.071804 HOMO 11.1 -0.302210 = -8.2235eV LUMO 12.1 0.026759 = 0.7282eV LUMO-HOMO 0.328969 = 8.9517eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 12 116.53 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL HF KS INT EMBED KS INT EMBED CCSD(T) HF KS CPU TIMES * 25037.69 56.41 32.10 38.41 68.19 74.74 39.78 0.22 1386.07 56.02 32.37 REAL TIME * 26828.17 SEC DISK USED * 5.78 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 3 ( 3 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 223 ( 223 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1784 Number of doubly external CSFs: 1592220 Total number of CSFs: 1594005 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.78 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 121.32 Mwords without degradation in triples Integral transformation finished. Total CPU: 56.88 sec, npass= 1 Memory used: 62.42 MW Reference energy: -269.31222717 MP2 singlet pair energy: -0.34345976 MP2 triplet pair energy: -0.19904447 MP2 correlation energy: -0.54250423 MP2 total energy: -269.85473140 SCS-MP2 correlation energy: -0.53600161 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -269.84822878 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.19946813 -0.55753869 -269.86976586 -0.01503446 0.01656223 0.12D-01 0.79D-02 1 1 110.72 53.88 2 1.22683308 -0.55708172 -269.86930889 0.00045697 -0.02106105 0.82D-03 0.20D-02 2 2 163.33 53.80 3 1.25583530 -0.56061932 -269.87284649 -0.00353760 -0.00683867 0.65D-03 0.70D-03 3 3 218.14 54.42 4 1.28272007 -0.56200957 -269.87423674 -0.00139025 -0.00409007 0.27D-03 0.36D-03 4 4 272.67 54.67 5 1.32031938 -0.56352584 -269.87575301 -0.00151627 -0.00336291 0.80D-04 0.14D-03 5 5 330.30 55.46 6 1.35568063 -0.56393462 -269.87616178 -0.00040877 -0.00197944 0.21D-04 0.27D-04 6 6 386.37 55.73 7 1.37012623 -0.56393539 -269.87616255 -0.00000077 -0.00067670 0.52D-05 0.58D-05 6 2 441.71 55.80 8 1.37375429 -0.56397840 -269.87620557 -0.00004301 -0.00011805 0.12D-05 0.12D-05 6 1 497.13 55.87 9 1.37415449 -0.56400353 -269.87623070 -0.00002514 0.00002426 0.59D-06 0.54D-06 6 2 545.92 55.18 10 1.37426582 -0.56401299 -269.87624016 -0.00000946 -0.00000738 0.38D-06 0.23D-06 6 4 594.11 54.56 11 1.37389022 -0.56401834 -269.87624551 -0.00000535 0.00003158 0.13D-06 0.89D-07 6 3 649.00 54.67 12 1.37373279 -0.56401065 -269.87623782 0.00000769 -0.00000305 0.36D-07 0.22D-07 6 5 703.29 54.72 13 1.37371624 -0.56400992 -269.87623709 0.00000073 0.00000282 0.12D-07 0.46D-08 6 6 750.18 54.18 14 1.37369417 -0.56400787 -269.87623504 0.00000205 -0.00000102 0.40D-08 0.19D-08 6 1 805.28 54.31 15 1.37363333 -0.56400875 -269.87623592 -0.00000088 0.00000297 0.19D-08 0.62D-09 6 2 859.81 54.39 16 1.37356725 -0.56400930 -269.87623647 -0.00000055 0.00000300 0.31D-09 0.36D-09 6 4 915.25 54.52 Norm of t1 vector: 0.24235441 S-energy: 0.00000226 T1 diagnostic: 0.04284261 D1 diagnostic: 0.13569865 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) 4 1 1 -0.06472281 5 1 3 0.05145969 6 1 2 0.05062490 8 1 3 0.11487675 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 5 5 1 1 3 3 -0.05894201 6 6 1 1 2 2 -0.07089903 8 4 1 1 3 1 -0.08283781 8 8 1 1 1 1 -0.25277356 8 8 1 1 3 3 -0.07979567 Total CPU time for triples: 787.50 sec RESULTS ======= Reference energy -269.312227167000 CCSD singlet pair energy -0.390310397602 CCSD triplet pair energy -0.173701163762 CCSD correlation energy -0.564009304861 Triples (T) contribution -0.039521436272 Total correlation energy -0.603530741133 CCSD total energy -269.876236471861 CCSD[T] energy -269.920271143093 CCSD-T energy -269.913918912183 !CCSD(T) total energy -269.915757908133 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 57.50 3.06 60.56 62.37 CCSD iterations 857.82 13.93 871.75 872.24 Triples 787.50 4.08 791.58 792.02 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 4731140 Max. memory used in ccsd: 6083248 Max. memory used in cckext: 4396441 (16 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 390.53 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 12 116.53 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) HF CPU TIMES * 26740.81 1703.10 56.41 32.10 38.41 68.19 74.74 39.78 0.22 1386.07 56.02 REAL TIME * 28555.31 SEC DISK USED * 5.78 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING FINAL(16) = -269.91575791 AU SETTING CORRECT(16) = 3.24437394D-07 AU SETTING FINAL_CORRECT(16) = -269.91575758 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 390.56 500 610 900 970 1000 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1800 1380 700 H0 H01 SMH MOLCAS OPER GRID JKOP GEOM 2 5 115.36 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) CPU TIMES * 26741.04 0.22 1703.10 56.41 32.10 38.41 68.19 74.74 39.78 0.22 1386.07 REAL TIME * 28555.59 SEC DISK USED * 5.79 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** DO I = 17.00000000 SETTING BASIS = TZVP SETTING X = -2.20520000 SETTING Y = -3.46360000 ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 10 Library entry O P def2-TZVP selected for orbital group 10 Library entry O D def2-TZVP selected for orbital group 10 Library entry O F def2-TZVP selected for orbital group 10 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 -4.879601666 -4.277060601 1.824763010 2 H1 1.00 -3.882153195 -5.598151128 2.985939242 3 H2 1.00 -6.058643369 -3.115090684 2.985880660 4 H3 1.00 -6.023675877 -5.279915579 0.492887816 5 C2 6.00 -2.971626456 -2.604690776 0.399297240 6 H4 1.00 -3.969074927 -1.283577573 -0.761854425 7 H5 1.00 -1.792607430 -3.766658803 -0.761848756 8 C3 6.00 -1.324979583 -1.161370874 2.316199516 9 H6 1.00 -2.503998609 0.000593374 3.477347403 10 H7 1.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -4.167224050 14 O1 8.00 0.000000000 0.000000000 -6.545255405 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 NUCLEAR CHARGE: 46 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 32 ( 32A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 200.09255798 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 Eigenvalues of metric 1 0.166E-03 0.407E-03 0.513E-03 0.554E-03 0.105E-02 0.128E-02 0.149E-02 0.221E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 994.050 MB (compressed) written to integral file ( 31.8%) Node minimum: 413.139 MB, node maximum: 580.911 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 390761207. AND WROTE 123190661. INTEGRALS IN 360 RECORDS. CPU TIME: 12.98 SEC, REAL TIME: 17.85 SEC SORT2 READ 246841089. AND WROTE 378001260. INTEGRALS IN 3152 RECORDS. CPU TIME: 4.89 SEC, REAL TIME: 11.12 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.81 500 610 700 900 950 970 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 5 115.36 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL INT EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CPU TIMES * 26779.63 38.58 0.22 1703.10 56.41 32.10 38.41 68.19 74.74 39.78 0.22 REAL TIME * 28607.15 SEC DISK USED * 5.79 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.3 190390 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: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 23 Molecular orbital dump at record 2100.2 Initial occupancy: 23 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.74292601 654.644569 -0.03523 -0.03075 -2.01047 0 start 2 0.000D+00 0.832D-02 -264.45914364 637.127259 -2.97289 -2.60667 21.05908 1 diag 3 0.144D-01 0.254D-01 -269.76453939 635.294579 -0.17353 -0.15249 -4.27996 2 diag 4 0.139D-01 0.880D-02 -270.08247154 640.807883 -0.09334 -0.08203 1.17637 3 diag 5 0.429D-02 0.379D-02 -270.12947221 643.176897 -0.34879 -0.30569 0.93104 4 diag 6 0.215D-02 0.152D-02 -270.14012406 641.769136 -0.37399 -0.32800 0.59737 5 diag 7 0.783D-03 0.378D-03 -270.14048509 641.818371 -0.30135 -0.26425 0.65739 6 diag 8 0.261D-03 0.238D-03 -270.14080045 641.870544 -0.31721 -0.27813 0.55159 7 diag 9 0.162D-03 0.835D-04 -270.14083543 641.881208 -0.32355 -0.28371 0.56036 8 diag 10 0.393D-04 0.335D-04 -270.14084095 641.875731 -0.32326 -0.28346 0.57125 9 orth 11 0.140D-04 0.124D-04 -270.14084200 641.873750 -0.32311 -0.28331 0.57704 9 diag 12 0.951D-05 0.326D-05 -270.14084207 641.874744 -0.32327 -0.28345 0.57750 9 diag 13 0.318D-05 0.913D-06 -270.14084207 641.873928 -0.32311 -0.28330 0.57687 0 orth Final occupancy: 23 !RKS STATE 1.1 Energy -270.140842069844 Nuclear energy 200.09255798 One-electron energy -760.23344285 Two-electron energy 320.93696383 SCF exchange energy -36.58822268 Factor= 0.2000 Density functional -30.93692103 B88=-36.82170663 DIRAC=-33.10999330 LYP= -1.50601507 VWN5= -2.92958206 Virial quotient -1.00576288 !RKS STATE 1.1 Dipole moment -0.32310584 -0.28329860 0.57687092 Dipole moment /Debye -0.82119934 -0.72002605 1.46616360 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.235507 -10.357637 -10.230782 -10.180322 -10.176981 -10.156903 -1.097242 -0.824287 -0.724989 -0.616741 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.601752 -0.571258 -0.487513 -0.444812 -0.439807 -0.438426 -0.431981 -0.418461 -0.406855 -0.360765 21.1 22.1 23.1 24.1 25.1 -0.354788 -0.268718 -0.184852 -0.157217 -0.084545 HOMO 23.1 -0.184852 = -5.0301eV LUMO 24.1 -0.157217 = -4.2781eV LUMO-HOMO 0.027635 = 0.7520eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.81 500 610 700 900 950 970 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 6 116.93 1000 520 1800 9001 700 2100 BASIS MCVARS GRID CHANGE-E GEOM RKS PROGRAMS * TOTAL KS INT EMBED CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 26870.68 91.05 38.58 0.22 1703.10 56.41 32.10 38.41 68.19 74.74 39.78 REAL TIME * 28703.52 SEC DISK USED * 5.79 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(17) = -270.14084207 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Pipek-Mezey localisation finished (npass= 6 nrot= 68 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 14 nrot= 1604 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 1 nrot= 0 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Mulliken population on active atoms 1- 10 1.999999 2.000068 1.999078 0.002919 0.001296 0.000008 1.999905 2.086668 0.003256 0.009142 11- 20 0.000659 1.998802 0.000361 0.047932 1.999163 1.998658 2.000990 0.001729 0.001731 0.033341 21- 23 0.009131 0.991291 1.972946 Total population of LMOs on active atoms = 21.1591 Atoms in active region: C4 H8 C5 O1 MOs in active region: 22.1 23.1 16.1 12.1 3.1 15.1 7.1 1.1 2.1 17.1 8.1 Total number of electrons: 46.0000 Number of frozen electrons: 24.0000 Number of active electrons: 22.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Writing new orbitals to dump 5100.2 Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms = 99 Number of functions on enviorment atoms =135 Mulliken net orbital population of ALL AOs = 10.96978 Mulliken net orbital population of active AOs = 0.32142 Mulliken net orbital population on environment AOs =10.64836 ######################################################### Doing the large basis perturbative correction: Denkeep = 0.0000000 ######################################################### Functions on active atoms 1- 20 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 21- 40 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 41- 60 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 61- 80 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 81- 99 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Keeping basis centres : 1 [C] 2 [H] 3 [H] 4 [H] 5 [C] 6 [H] 7 [H] 8 [C] 9 [H] 10 [H] 11 [C] 12 [H] 13 [C] 14 [O] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Number of functions is being trimmed from 234 to 234 Full orthogonality measure 1.2067945833486404E-016 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Method before DFT isRKS Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 0.2 Created sensible starting orbitals Active obital eigenvalues 1- 10 -19.235507 -10.357637 -10.230781 -1.097235 -0.677121 -0.580924 -0.441417 -0.439674 -0.438635 -0.365486 11- 20 -0.203521 -0.157217 -0.084545 -0.072511 0.032577 0.063653 0.081960 0.084389 0.106289 0.115158 21- 30 0.125333 0.127460 0.150580 0.151683 0.183329 0.190598 0.212020 0.217700 0.236602 0.256838 31- 40 0.260034 0.289130 0.291652 0.297635 0.309508 0.329989 0.361458 0.370826 0.384619 0.395338 41- 50 0.409624 0.416169 0.430681 0.443674 0.452325 0.470079 0.474063 0.479376 0.485575 0.504444 51- 60 0.507861 0.534076 0.554543 0.558165 0.580169 0.601866 0.614229 0.668976 0.671051 0.719612 61- 70 0.755682 0.756179 0.810585 0.811451 0.845517 0.845603 0.889212 0.919945 0.944457 0.963621 71- 80 0.972645 1.019826 1.039125 1.071977 1.079582 1.117889 1.127489 1.134624 1.162367 1.179250 81- 90 1.192791 1.230709 1.291637 1.363303 1.389286 1.403403 1.456333 1.466696 1.486454 1.503614 91-100 1.515162 1.524924 1.540744 1.541245 1.576929 1.583530 1.584048 1.591973 1.595968 1.693884 101-110 1.781419 1.785515 1.801875 1.815463 1.874993 1.881573 1.905297 1.920449 1.948343 1.963634 111-120 1.967819 2.029030 2.079776 2.102468 2.111654 2.154083 2.189100 2.220483 2.266889 2.326201 121-130 2.334267 2.343941 2.382362 2.432531 2.475423 2.477695 2.497829 2.530062 2.543534 2.569189 131-140 2.600007 2.616152 2.621745 2.628831 2.632043 2.647063 2.670829 2.677861 2.693268 2.735311 141-150 2.740111 2.761817 2.810565 2.816709 2.842338 2.853310 2.905416 2.913179 2.926811 2.935805 151-160 2.956056 2.964596 2.998270 3.001286 3.012648 3.059774 3.070371 3.088518 3.136595 3.154001 161-170 3.155588 3.182766 3.190590 3.250762 3.257953 3.269073 3.357921 3.390461 3.418726 3.428763 171-180 3.450016 3.463761 3.496472 3.527421 3.552620 3.556928 3.564689 3.567788 3.618928 3.634325 181-190 3.710965 3.763999 3.800101 3.865986 3.890226 3.938456 3.975076 4.068135 4.075801 4.078106 191-200 4.145845 4.168331 4.231682 4.332147 4.365910 4.433604 4.461772 4.500689 4.577018 4.665489 201-210 4.698627 4.826660 4.884654 4.963940 5.075020 5.075099 5.324264 5.326006 5.887953 5.911411 211-220 6.130140 6.204082 6.207849 6.684295 6.685032 6.868720 21.894437 22.363529 22.371495 22.486706 221-230 22.710204 43.584954************************************************************************************************ 231-234************************************************ Trimmed basis set is: Basis set: RE-BASIS Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag sucessfully set Writing new orbitals to dump 5100.2 Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -4.167224050 14 O1 8.00 0.000000000 0.000000000 -6.545255405 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 41.35702440 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 Eigenvalues of metric 1 0.166E-03 0.407E-03 0.513E-03 0.554E-03 0.105E-02 0.128E-02 0.149E-02 0.221E-02 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ekern(old,new): -71.952414490438073 41.357024398058883 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 systems For open shell systems the priority is maintaining the corect occupations Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 120.22 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 4 2 0.44 8000 8001 PROGRAMS * TOTAL EMBED KS INT EMBED CCSD(T) HF KS INT EMBED KS CPU TIMES * 26931.90 61.20 91.05 38.58 0.22 1703.10 56.41 32.10 38.41 68.19 74.74 REAL TIME * 28766.88 SEC DISK USED * 5.79 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -4.167224050 14 O1 8.00 0.000000000 0.000000000 -6.545255405 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 41.35702440 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 Eigenvalues of metric 1 0.166E-03 0.407E-03 0.513E-03 0.554E-03 0.105E-02 0.128E-02 0.149E-02 0.221E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 994.050 MB (compressed) written to integral file ( 31.8%) Node minimum: 448.791 MB, node maximum: 545.260 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 390761207. AND WROTE 123190661. INTEGRALS IN 360 RECORDS. CPU TIME: 10.93 SEC, REAL TIME: 15.63 SEC SORT2 READ 246841089. AND WROTE 378001260. INTEGRALS IN 4160 RECORDS. CPU TIME: 4.68 SEC, REAL TIME: 10.72 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 120.22 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT EMBED KS INT EMBED CCSD(T) HF KS INT EMBED CPU TIMES * 26967.16 35.26 61.20 91.05 38.58 0.22 1703.10 56.41 32.10 38.41 68.19 REAL TIME * 28814.32 SEC DISK USED * 5.79 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.3 190390 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: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/canonical (state 1.0) Initial occupancy: 11 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.14084206 229.065709 0.99397 0.87129 -1.60465 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.111D-05 -270.14084208 229.063402 0.99394 0.87127 -1.60523 0 orth Final occupancy: 11 !RKS STATE 1.1 Energy -270.140842076494 Nuclear energy -71.95241449 One-electron energy -296.81742426 Two-electron energy 114.53170099 Projector correction 0.2942E-07 SCF exchange energy -18.77788025 Factor= 0.2000 Density functional -15.90270434 B88=-19.02083424 DIRAC=-17.05057950 LYP= -0.70665446 VWN5= -1.42772221 Virial quotient -1.77967873 !RKS STATE 1.1 Dipole moment 0.99393536 0.87126650 -1.60522762 Dipole moment /Debye 2.52616624 2.21439352 -4.07981441 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.235612 -10.357578 -10.230770 -1.097265 -0.677112 -0.580945 -0.441410 -0.439699 -0.438661 -0.365478 11.1 12.1 13.1 -0.203514 -0.157204 -0.084540 HOMO 11.1 -0.203514 = -5.5379eV LUMO 12.1 -0.157204 = -4.2778eV LUMO-HOMO 0.046309 = 1.2601eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 11 121.42 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 RKS PROGRAMS * TOTAL KS INT EMBED KS INT EMBED CCSD(T) HF KS INT CPU TIMES * 26982.58 15.41 35.26 61.20 91.05 38.58 0.22 1703.10 56.41 32.10 38.41 REAL TIME * 28830.34 SEC DISK USED * 5.79 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(17) = -270.14084208 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.26044193 199.018794 0.99394 0.87127 -1.60523 0 start 2 0.000D+00 0.470D-02 -269.29663923 197.726695 0.94571 0.82915 -1.54624 1 diag 3 0.159D-02 0.106D-02 -269.30218398 197.969521 0.93435 0.81923 -1.61055 2 diag 4 0.634D-03 0.662D-03 -269.30414076 198.135919 0.93340 0.81841 -1.57196 3 diag 5 0.255D-03 0.370D-03 -269.30530354 198.038392 0.93080 0.81618 -1.62967 4 diag 6 0.240D-03 0.160D-03 -269.30581040 198.094964 0.92902 0.81467 -1.65468 5 diag 7 0.247D-03 0.520D-04 -269.30584997 198.092997 0.92893 0.81463 -1.66944 6 diag 8 0.674D-04 0.269D-04 -269.30585782 198.094089 0.92872 0.81448 -1.67248 7 orth 9 0.319D-04 0.943D-05 -269.30585898 198.096464 0.92875 0.81453 -1.67344 8 diag 10 0.983D-05 0.401D-05 -269.30585924 198.096214 0.92878 0.81459 -1.67348 9 diag 11 0.472D-05 0.133D-05 -269.30585926 198.096323 0.92880 0.81465 -1.67337 9 diag 12 0.166D-05 0.489D-06 -269.30585927 198.096229 0.92880 0.81466 -1.67340 0 orth Final occupancy: 11 !RHF STATE 1.1 Energy -269.305859273364 Nuclear energy -71.95241449 One-electron energy -296.40155930 Two-electron energy 99.04811448 Projector correction 0.4019E-07 Virial quotient -1.77901252 !RHF STATE 1.1 Dipole moment 0.92879501 0.81466126 -1.67340012 Dipole moment /Debye 2.36060683 2.07052676 -4.25308029 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.678871 -11.453485 -11.266907 -1.447701 -0.889262 -0.803655 -0.607003 -0.605765 -0.599014 -0.499781 11.1 12.1 13.1 -0.301221 0.021591 0.072434 HOMO 11.1 -0.301221 = -8.1966eV LUMO 12.1 0.021591 = 0.5875eV LUMO-HOMO 0.322812 = 8.7842eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 12 123.73 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL HF KS INT EMBED KS INT EMBED CCSD(T) HF KS CPU TIMES * 27040.31 57.73 15.41 35.26 61.20 91.05 38.58 0.22 1703.10 56.41 32.10 REAL TIME * 28890.18 SEC DISK USED * 5.79 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 3 ( 3 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 223 ( 223 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1784 Number of doubly external CSFs: 1592220 Total number of CSFs: 1594005 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.78 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 121.32 Mwords without degradation in triples Integral transformation finished. Total CPU: 61.35 sec, npass= 1 Memory used: 62.42 MW Reference energy: -269.30585931 MP2 singlet pair energy: -0.34178682 MP2 triplet pair energy: -0.19670745 MP2 correlation energy: -0.53849427 MP2 total energy: -269.84435358 SCS-MP2 correlation energy: -0.53253993 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -269.83839924 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.19781939 -0.55451529 -269.86037460 -0.01602102 0.01525221 0.12D-01 0.79D-02 1 1 116.45 55.16 2 1.22516647 -0.55418967 -269.86004898 0.00032562 -0.02093416 0.72D-03 0.21D-02 2 2 170.88 55.50 3 1.25423135 -0.55784591 -269.86370522 -0.00365624 -0.00679953 0.58D-03 0.81D-03 3 3 225.25 55.43 4 1.28168613 -0.55943130 -269.86529061 -0.00158539 -0.00409594 0.23D-03 0.46D-03 4 4 280.61 55.65 5 1.32354239 -0.56135270 -269.86721201 -0.00192140 -0.00361224 0.73D-04 0.20D-03 5 5 335.67 55.70 6 1.37040018 -0.56204962 -269.86790893 -0.00069692 -0.00249269 0.20D-04 0.44D-04 6 6 390.17 55.67 7 1.39065461 -0.56205679 -269.86791610 -0.00000717 -0.00087843 0.89D-05 0.11D-04 6 2 447.17 55.96 8 1.39627560 -0.56209217 -269.86795148 -0.00003538 -0.00017471 0.40D-05 0.33D-05 6 1 506.33 56.44 9 1.39722754 -0.56213304 -269.86799235 -0.00004086 0.00002035 0.24D-05 0.18D-05 6 2 564.99 56.80 10 1.39754680 -0.56215297 -269.86801228 -0.00001993 -0.00000390 0.14D-05 0.76D-06 6 4 624.96 57.20 11 1.39699060 -0.56216314 -269.86802245 -0.00001017 0.00005849 0.35D-06 0.21D-06 6 3 684.37 57.49 12 1.39689975 -0.56214946 -269.86800877 0.00001368 -0.00001029 0.77D-07 0.44D-07 6 5 743.15 57.66 13 1.39701979 -0.56214701 -269.86800633 0.00000244 -0.00000005 0.26D-07 0.10D-07 6 6 801.85 57.80 14 1.39701931 -0.56214403 -269.86800334 0.00000298 -0.00000240 0.10D-07 0.49D-08 6 1 860.88 57.95 15 1.39692249 -0.56214569 -269.86800500 -0.00000166 0.00000473 0.52D-08 0.19D-08 6 2 919.86 58.10 16 1.39680403 -0.56214678 -269.86800609 -0.00000109 0.00000520 0.18D-08 0.11D-08 6 4 978.81 58.21 17 1.39672599 -0.56214779 -269.86800711 -0.00000102 0.00000363 0.16D-08 0.36D-09 6 5 1037.24 58.27 18 1.39665007 -0.56214882 -269.86800813 -0.00000102 0.00000416 0.12D-08 0.11D-09 6 6 1096.86 58.39 19 1.39663483 -0.56214882 -269.86800813 -0.00000001 0.00000060 0.11D-08 0.74D-10 6 3 1155.99 58.47 20 1.39662307 -0.56214903 -269.86800834 -0.00000021 0.00000075 0.10D-08 0.63D-10 6 4 1214.76 58.53 Norm of t1 vector: 0.22904568 S-energy: 0.00000042 T1 diagnostic: 0.04048994 D1 diagnostic: 0.12620306 Singles amplitudes (print threshold = 0.500E-01): I SYM. A A T(IA) 4 1 1 -0.06059781 5 1 3 0.05118038 8 1 3 0.10478834 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 5 5 1 1 3 3 -0.06130922 6 6 1 1 2 2 -0.06592766 8 4 1 1 3 1 -0.08178607 8 8 1 1 1 1 -0.30618538 8 8 1 1 3 3 -0.06797620 Total CPU time for triples: 934.76 sec RESULTS ======= Reference energy -269.305859313036 CCSD singlet pair energy -0.390443412923 CCSD triplet pair energy -0.171706032790 CCSD correlation energy -0.562149029238 Triples (T) contribution -0.040498279957 Total correlation energy -0.602647309195 CCSD total energy -269.868008342274 CCSD[T] energy -269.912801160109 CCSD-T energy -269.906766377336 !CCSD(T) total energy -269.908506622232 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 61.97 2.65 64.62 64.82 CCSD iterations 1152.84 16.61 1169.45 1170.61 Triples 934.76 3.16 937.92 938.61 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 4731140 Max. memory used in ccsd: 6083248 Max. memory used in cckext: 4396441 (20 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 390.53 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 12 123.73 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) HF CPU TIMES * 29190.22 2149.90 57.73 15.41 35.26 61.20 91.05 38.58 0.22 1703.10 56.41 REAL TIME * 31064.84 SEC DISK USED * 5.80 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING FINAL(17) = -269.90850662 AU SETTING CORRECT(17) = 6.64977051D-09 AU SETTING FINAL_CORRECT(17) = -269.90850662 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 390.56 500 610 900 970 1000 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1800 1380 700 H0 H01 SMH MOLCAS OPER GRID JKOP GEOM 2 5 122.56 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) CPU TIMES * 29190.49 0.26 2149.90 57.73 15.41 35.26 61.20 91.05 38.58 0.22 1703.10 REAL TIME * 31065.12 SEC DISK USED * 5.81 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** DO I = 18.00000000 SETTING BASIS = TZVP SETTING X = -2.25520000 SETTING Y = -3.51360000 ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 10 Library entry O P def2-TZVP selected for orbital group 10 Library entry O D def2-TZVP selected for orbital group 10 Library entry O F def2-TZVP selected for orbital group 10 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 -4.879601666 -4.277060601 1.824763010 2 H1 1.00 -3.882153195 -5.598151128 2.985939242 3 H2 1.00 -6.058643369 -3.115090684 2.985880660 4 H3 1.00 -6.023675877 -5.279915579 0.492887816 5 C2 6.00 -2.971626456 -2.604690776 0.399297240 6 H4 1.00 -3.969074927 -1.283577573 -0.761854425 7 H5 1.00 -1.792607430 -3.766658803 -0.761848756 8 C3 6.00 -1.324979583 -1.161370874 2.316199516 9 H6 1.00 -2.503998609 0.000593374 3.477347403 10 H7 1.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -4.261710356 14 O1 8.00 0.000000000 0.000000000 -6.639741711 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 NUCLEAR CHARGE: 46 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 32 ( 32A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 199.34575829 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 Eigenvalues of metric 1 0.167E-03 0.410E-03 0.517E-03 0.557E-03 0.105E-02 0.129E-02 0.151E-02 0.223E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 985.924 MB (compressed) written to integral file ( 31.6%) Node minimum: 488.899 MB, node maximum: 497.025 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 389922895. AND WROTE 122194866. INTEGRALS IN 357 RECORDS. CPU TIME: 13.04 SEC, REAL TIME: 17.99 SEC SORT2 READ 244892202. AND WROTE 378001260. INTEGRALS IN 3730 RECORDS. CPU TIME: 5.02 SEC, REAL TIME: 13.62 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.81 500 610 700 900 950 970 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 5 122.56 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL INT EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CPU TIMES * 29232.73 42.22 0.26 2149.90 57.73 15.41 35.26 61.20 91.05 38.58 0.22 REAL TIME * 31123.59 SEC DISK USED * 5.81 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.3 190390 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: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 23 Molecular orbital dump at record 2100.2 Initial occupancy: 23 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.98693529 655.113205 0.12032 0.10640 1.55869 0 start 2 0.000D+00 0.644D-02 -269.68090392 625.502712 -0.24324 -0.21531 -0.62085 1 diag 3 0.138D-01 0.108D-01 -270.12859135 641.008065 0.03721 0.03243 1.58345 2 diag 4 0.799D-02 0.390D-02 -270.18738177 642.306073 0.01416 0.01246 0.94279 3 diag 5 0.272D-02 0.528D-03 -270.18834147 642.108337 -0.03334 -0.02937 1.00869 4 diag 6 0.398D-03 0.182D-03 -270.18849571 642.074614 -0.01815 -0.01602 0.99970 5 diag 7 0.209D-03 0.465D-04 -270.18850500 642.082182 -0.01709 -0.01509 1.00586 6 diag 8 0.267D-04 0.605D-05 -270.18850515 642.092355 -0.01776 -0.01568 1.00646 7 diag 9 0.101D-04 0.226D-05 -270.18850517 642.091623 -0.01750 -0.01545 1.00631 8 diag 10 0.260D-05 0.755D-06 -270.18850517 642.091891 -0.01760 -0.01554 1.00651 0 orth Final occupancy: 23 !RKS STATE 1.1 Energy -270.188505169713 Nuclear energy 199.34575829 One-electron energy -759.53400469 Two-electron energy 321.04594569 SCF exchange energy -36.81489110 Factor= 0.2000 Density functional -31.04620446 B88=-36.95865793 DIRAC=-33.22477503 LYP= -1.50647831 VWN5= -2.93548062 Virial quotient -1.00248230 !RKS STATE 1.1 Dipole moment -0.01760323 -0.01554140 1.00651380 Dipole moment /Debye -0.04474001 -0.03949971 2.55813534 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.200974 -10.287427 -10.197541 -10.167923 -10.158906 -10.140689 -1.064819 -0.819345 -0.722517 -0.614277 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.592715 -0.549654 -0.483876 -0.434027 -0.412806 -0.408887 -0.406575 -0.404959 -0.397738 -0.348232 21.1 22.1 23.1 24.1 25.1 -0.347404 -0.266791 -0.194183 -0.122552 -0.049751 HOMO 23.1 -0.194183 = -5.2840eV LUMO 24.1 -0.122552 = -3.3348eV LUMO-HOMO 0.071630 = 1.9492eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.81 500 610 700 900 950 970 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 6 124.13 1000 520 1800 9001 700 2100 BASIS MCVARS GRID CHANGE-E GEOM RKS PROGRAMS * TOTAL KS INT EMBED CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 29306.37 73.64 42.22 0.26 2149.90 57.73 15.41 35.26 61.20 91.05 38.58 REAL TIME * 31203.93 SEC DISK USED * 5.81 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(18) = -270.18850517 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Pipek-Mezey localisation finished (npass= 6 nrot= 69 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 11 nrot= 1262 Thresh= 0.10D-11 CPU= 0.01 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 1 nrot= 0 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Mulliken population on active atoms 1- 10 1.999999 2.000067 1.998278 0.003175 0.001275 0.000009 2.000031 2.040445 0.001980 0.011333 11- 20 0.033059 1.997175 0.033302 0.053767 0.000740 1.999717 1.999738 0.001981 1.975011 0.001222 21- 23 0.011290 0.889549 2.168490 Total population of LMOs on active atoms = 21.2216 Atoms in active region: C4 H8 C5 O1 MOs in active region: 22.1 19.1 12.1 3.1 16.1 17.1 1.1 7.1 2.1 8.1 23.1 Total number of electrons: 46.0000 Number of frozen electrons: 24.0000 Number of active electrons: 22.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Writing new orbitals to dump 5100.2 Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms = 99 Number of functions on enviorment atoms =135 Mulliken net orbital population of ALL AOs = 12.33317 Mulliken net orbital population of active AOs = 0.47810 Mulliken net orbital population on environment AOs =11.85507 ######################################################### Doing the large basis perturbative correction: Denkeep = 0.0000000 ######################################################### Functions on active atoms 1- 20 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 21- 40 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 41- 60 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 61- 80 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 81- 99 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Keeping basis centres : 1 [C] 2 [H] 3 [H] 4 [H] 5 [C] 6 [H] 7 [H] 8 [C] 9 [H] 10 [H] 11 [C] 12 [H] 13 [C] 14 [O] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Number of functions is being trimmed from 234 to 234 Full orthogonality measure 1.6855069414868401E-016 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Method before DFT isRKS Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 0.1 Created sensible starting orbitals Active obital eigenvalues 1- 10 -19.200974 -10.287427 -10.197540 -1.064814 -0.693415 -0.551614 -0.408983 -0.408850 -0.402958 -0.374941 11- 20 -0.209512 -0.122552 -0.049751 -0.039871 0.032921 0.060802 0.084206 0.085306 0.107746 0.117179 21- 30 0.130487 0.134260 0.149722 0.153199 0.182501 0.197056 0.218035 0.226447 0.239386 0.263852 31- 40 0.266360 0.290628 0.291249 0.297058 0.308545 0.331086 0.362516 0.372632 0.388684 0.401856 41- 50 0.424138 0.431153 0.437149 0.447132 0.456727 0.474539 0.479198 0.480355 0.490921 0.507852 51- 60 0.511635 0.539583 0.560111 0.565233 0.586062 0.602687 0.621332 0.674172 0.689887 0.729564 61- 70 0.764158 0.767456 0.817630 0.819522 0.850058 0.853834 0.892496 0.930036 0.944664 0.970972 71- 80 0.979919 1.021866 1.033992 1.073984 1.085883 1.117983 1.129485 1.136438 1.166685 1.185441 81- 90 1.198870 1.247381 1.315798 1.392179 1.396082 1.427398 1.460375 1.471735 1.506327 1.523842 91-100 1.524400 1.530860 1.543945 1.551789 1.579470 1.589816 1.592133 1.599196 1.613344 1.697432 101-110 1.786737 1.789512 1.798860 1.820841 1.882520 1.888628 1.911911 1.920553 1.961139 1.964388 111-120 1.968246 2.037237 2.091652 2.096464 2.110322 2.160608 2.186153 2.220852 2.266987 2.324658 121-130 2.343291 2.349228 2.387728 2.439290 2.478506 2.480823 2.494962 2.542723 2.551760 2.578105 131-140 2.609209 2.624890 2.634127 2.652255 2.659508 2.659513 2.676770 2.684346 2.698043 2.745206 141-150 2.772158 2.786961 2.811696 2.823246 2.844632 2.855867 2.909992 2.918822 2.956917 2.957537 151-160 2.968718 2.992208 3.010090 3.019827 3.040268 3.080092 3.087519 3.108904 3.144243 3.165841 161-170 3.167758 3.181688 3.205437 3.259786 3.262099 3.315700 3.371657 3.399072 3.428628 3.435222 171-180 3.449972 3.475592 3.516782 3.533362 3.555027 3.572875 3.578484 3.584835 3.623926 3.645377 181-190 3.730766 3.771107 3.805324 3.875994 3.914612 3.942838 3.981174 4.064302 4.065015 4.086960 191-200 4.154799 4.191448 4.230440 4.332131 4.375162 4.440646 4.470111 4.508520 4.586008 4.675313 201-210 4.704085 4.827374 4.897576 4.970210 5.098126 5.098188 5.352112 5.353495 5.914290 5.940990 211-220 6.155563 6.229601 6.233039 6.708532 6.713284 6.898361 21.929984 22.369767 22.380004 22.495485 221-230 22.722275 43.611418************************************************************************************************ 231-234************************************************ Trimmed basis set is: Basis set: RE-BASIS Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag sucessfully set Writing new orbitals to dump 5100.2 Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -4.261710356 14 O1 8.00 0.000000000 0.000000000 -6.639741711 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 41.03215852 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 Eigenvalues of metric 1 0.167E-03 0.410E-03 0.517E-03 0.557E-03 0.105E-02 0.129E-02 0.151E-02 0.223E-02 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ekern(old,new): -71.996560089579361 41.032158516995992 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 systems For open shell systems the priority is maintaining the corect occupations Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 127.42 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 4 2 0.44 8000 8001 PROGRAMS * TOTAL EMBED KS INT EMBED CCSD(T) HF KS INT EMBED KS CPU TIMES * 29371.68 65.31 73.64 42.22 0.26 2149.90 57.73 15.41 35.26 61.20 91.05 REAL TIME * 31270.61 SEC DISK USED * 5.81 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -4.261710356 14 O1 8.00 0.000000000 0.000000000 -6.639741711 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 41.03215852 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 Eigenvalues of metric 1 0.167E-03 0.410E-03 0.517E-03 0.557E-03 0.105E-02 0.129E-02 0.151E-02 0.223E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 986.186 MB (compressed) written to integral file ( 31.6%) Node minimum: 492.044 MB, node maximum: 494.141 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 389922895. AND WROTE 122194866. INTEGRALS IN 357 RECORDS. CPU TIME: 9.83 SEC, REAL TIME: 14.04 SEC SORT2 READ 244892202. AND WROTE 378001260. INTEGRALS IN 3770 RECORDS. CPU TIME: 4.61 SEC, REAL TIME: 9.29 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 127.42 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT EMBED KS INT EMBED CCSD(T) HF KS INT EMBED CPU TIMES * 29403.25 31.57 65.31 73.64 42.22 0.26 2149.90 57.73 15.41 35.26 61.20 REAL TIME * 31312.39 SEC DISK USED * 5.81 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 1.1 190390 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: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/canonical (state 1.0) Initial occupancy: 11 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.18850515 230.205050 1.03142 0.90377 -1.00424 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 0.8 Computed new grid on record 1800.1 in CPU time 0.1 2 0.000D+00 0.816D-06 -270.18850516 230.205328 1.03149 0.90382 -1.00430 0 orth Final occupancy: 11 !RKS STATE 1.1 Energy -270.188505163131 Nuclear energy -71.99656009 One-electron energy -297.27261801 Two-electron energy 115.10266382 Projector correction 0.3975E-07 SCF exchange energy -19.01379877 Factor= 0.2000 Density functional -16.02199092 B88=-19.17366544 DIRAC=-17.17898705 LYP= -0.70369246 VWN5= -1.43495761 Virial quotient -1.76802907 !RKS STATE 1.1 Dipole moment 1.03149027 0.90382311 -1.00429596 Dipole moment /Debye 2.62161503 2.29713875 -2.55249852 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.201031 -10.287394 -10.197538 -1.064830 -0.693416 -0.551627 -0.408997 -0.408865 -0.402954 -0.374942 11.1 12.1 13.1 -0.209507 -0.122551 -0.049748 HOMO 11.1 -0.209507 = -5.7010eV LUMO 12.1 -0.122551 = -3.3348eV LUMO-HOMO 0.086956 = 2.3662eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 11 128.62 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 RKS PROGRAMS * TOTAL KS INT EMBED KS INT EMBED CCSD(T) HF KS INT CPU TIMES * 29413.81 10.56 31.57 65.31 73.64 42.22 0.26 2149.90 57.73 15.41 35.26 REAL TIME * 31323.42 SEC DISK USED * 5.81 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(18) = -270.18850516 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.37755325 199.783250 1.03149 0.90382 -1.00430 0 start 2 0.000D+00 0.451D-02 -269.39978014 199.196878 1.00600 0.88051 -0.71791 1 diag 3 0.210D-02 0.723D-03 -269.40087746 199.240959 1.00126 0.87617 -0.78382 2 diag 4 0.116D-02 0.468D-03 -269.40135514 199.404448 1.00124 0.87608 -0.71287 3 diag 5 0.162D-03 0.188D-03 -269.40144457 199.352559 1.00100 0.87580 -0.72115 4 diag 6 0.174D-03 0.466D-04 -269.40145746 199.365166 1.00089 0.87566 -0.71992 5 diag 7 0.943D-04 0.128D-04 -269.40145827 199.363097 1.00091 0.87566 -0.72014 6 diag 8 0.121D-04 0.319D-05 -269.40145833 199.363455 1.00092 0.87566 -0.72009 7 orth 9 0.373D-05 0.562D-06 -269.40145833 199.363258 1.00093 0.87565 -0.72014 0 orth Final occupancy: 11 !RHF STATE 1.1 Energy -269.401458326502 Nuclear energy -71.99656009 One-electron energy -297.08652732 Two-electron energy 99.68162904 Projector correction 0.4374E-07 Virial quotient -1.76685538 !RHF STATE 1.1 Dipole moment 1.00092854 0.87565224 -0.72014323 Dipole moment /Debye 2.54393996 2.22554022 -1.83030162 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.626011 -11.362385 -11.239194 -1.400239 -0.916563 -0.763930 -0.579677 -0.554213 -0.553257 -0.521959 11.1 12.1 13.1 -0.344205 0.047447 0.080815 HOMO 11.1 -0.344205 = -9.3663eV LUMO 12.1 0.047447 = 1.2911eV LUMO-HOMO 0.391652 = 10.6574eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 12 130.93 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL HF KS INT EMBED KS INT EMBED CCSD(T) HF KS CPU TIMES * 29442.67 28.86 10.56 31.57 65.31 73.64 42.22 0.26 2149.90 57.73 15.41 REAL TIME * 31354.08 SEC DISK USED * 5.81 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 3 ( 3 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 223 ( 223 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1784 Number of doubly external CSFs: 1592220 Total number of CSFs: 1594005 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.78 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 121.32 Mwords without degradation in triples Integral transformation finished. Total CPU: 39.70 sec, npass= 1 Memory used: 62.42 MW Reference energy: -269.40145837 MP2 singlet pair energy: -0.33511506 MP2 triplet pair energy: -0.18066705 MP2 correlation energy: -0.51578211 MP2 total energy: -269.91724048 SCS-MP2 correlation energy: -0.51455313 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -269.91601149 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.17831728 -0.53728416 -269.93874252 -0.02150205 0.00751187 0.88D-02 0.72D-02 1 1 83.91 46.90 2 1.20027350 -0.53656746 -269.93802583 0.00071670 -0.02057047 0.23D-03 0.15D-02 2 2 123.93 44.17 3 1.21693714 -0.53829567 -269.93975403 -0.00172821 -0.00581962 0.21D-03 0.24D-03 3 3 166.91 44.08 4 1.22594114 -0.53819479 -269.93965315 0.00010088 -0.00247521 0.13D-04 0.80D-04 4 4 214.10 48.82 5 1.23159237 -0.53835738 -269.93981575 -0.00016259 -0.00095277 0.86D-06 0.23D-04 5 5 253.72 47.19 6 1.23462948 -0.53835603 -269.93981440 0.00000135 -0.00027809 0.74D-06 0.42D-05 6 6 301.50 47.63 7 1.23552909 -0.53840728 -269.93986564 -0.00005125 -0.00004660 0.21D-06 0.51D-06 6 2 346.84 47.44 8 1.23569485 -0.53841153 -269.93986989 -0.00000425 0.00000065 0.30D-07 0.10D-06 6 1 395.68 47.74 9 1.23572627 -0.53841554 -269.93987391 -0.00000401 -0.00000048 0.49D-08 0.32D-07 6 4 438.48 47.30 10 1.23574532 -0.53841734 -269.93987571 -0.00000180 -0.00000692 0.72D-09 0.10D-07 6 3 482.73 47.29 11 1.23574945 -0.53841765 -269.93987602 -0.00000031 0.00000134 0.21D-09 0.32D-08 6 5 525.46 47.50 12 1.23575461 -0.53841740 -269.93987577 0.00000025 -0.00000176 0.73D-10 0.60D-09 6 6 568.26 47.28 Norm of t1 vector: 0.12503267 S-energy: 0.00000085 T1 diagnostic: 0.02210286 D1 diagnostic: 0.05698229 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 5 5 1 1 3 3 -0.05426381 8 8 1 1 1 1 -0.10248523 Total CPU time for triples: 667.06 sec RESULTS ======= Reference energy -269.401458365492 CCSD singlet pair energy -0.383517637487 CCSD triplet pair energy -0.154900615525 CCSD correlation energy -0.538417400900 Triples (T) contribution -0.027551980360 Total correlation energy -0.565969381261 CCSD total energy -269.939875766392 CCSD[T] energy -269.970529742732 CCSD-T energy -269.966594878379 !CCSD(T) total energy -269.967427746752 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 40.19 3.17 43.36 43.74 CCSD iterations 528.14 25.59 553.73 567.43 Triples 667.06 3.75 670.81 671.47 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 4731140 Max. memory used in ccsd: 6083248 Max. memory used in cckext: 4396441 (12 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 390.53 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 12 130.93 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) HF CPU TIMES * 30678.30 1235.62 28.86 10.56 31.57 65.31 73.64 42.22 0.26 2149.90 57.73 REAL TIME * 32637.53 SEC DISK USED * 5.81 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING FINAL(18) = -269.96742775 AU SETTING CORRECT(18) = -6.58263843D-09 AU SETTING FINAL_CORRECT(18) = -269.96742775 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 390.56 500 610 900 970 1000 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1800 1380 700 H0 H01 SMH MOLCAS OPER GRID JKOP GEOM 2 5 129.76 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) CPU TIMES * 30678.50 0.20 1235.62 28.86 10.56 31.57 65.31 73.64 42.22 0.26 2149.90 REAL TIME * 32637.74 SEC DISK USED * 5.82 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** DO I = 19.00000000 SETTING BASIS = TZVP SETTING X = -2.30520000 SETTING Y = -3.56360000 ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 10 Library entry O P def2-TZVP selected for orbital group 10 Library entry O D def2-TZVP selected for orbital group 10 Library entry O F def2-TZVP selected for orbital group 10 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 -4.879601666 -4.277060601 1.824763010 2 H1 1.00 -3.882153195 -5.598151128 2.985939242 3 H2 1.00 -6.058643369 -3.115090684 2.985880660 4 H3 1.00 -6.023675877 -5.279915579 0.492887816 5 C2 6.00 -2.971626456 -2.604690776 0.399297240 6 H4 1.00 -3.969074927 -1.283577573 -0.761854425 7 H5 1.00 -1.792607430 -3.766658803 -0.761848756 8 C3 6.00 -1.324979583 -1.161370874 2.316199516 9 H6 1.00 -2.503998609 0.000593374 3.477347403 10 H7 1.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -4.356196662 14 O1 8.00 0.000000000 0.000000000 -6.734228018 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 NUCLEAR CHARGE: 46 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 32 ( 32A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 198.61773883 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 Eigenvalues of metric 1 0.169E-03 0.412E-03 0.521E-03 0.561E-03 0.106E-02 0.130E-02 0.153E-02 0.224E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 977.797 MB (compressed) written to integral file ( 31.4%) Node minimum: 462.160 MB, node maximum: 515.637 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 389026590. AND WROTE 121201587. INTEGRALS IN 352 RECORDS. CPU TIME: 11.46 SEC, REAL TIME: 16.90 SEC SORT2 READ 242940015. AND WROTE 378001260. INTEGRALS IN 3526 RECORDS. CPU TIME: 4.84 SEC, REAL TIME: 11.51 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.81 500 610 700 900 950 970 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 5 129.76 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL INT EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CPU TIMES * 30713.24 34.73 0.20 1235.62 28.86 10.56 31.57 65.31 73.64 42.22 0.26 REAL TIME * 32686.65 SEC DISK USED * 5.82 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.2 190390 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: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 23 Molecular orbital dump at record 2100.2 Initial occupancy: 23 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.99460279 653.603701 0.11886 0.10434 1.56340 0 start 2 0.000D+00 0.643D-02 -269.68770237 624.047878 -0.23451 -0.20619 -0.65537 1 diag 3 0.134D-01 0.109D-01 -270.13592958 639.566912 0.03641 0.03183 1.57324 2 diag 4 0.790D-02 0.390D-02 -270.19458848 640.832919 0.01489 0.01301 0.93800 3 diag 5 0.256D-02 0.519D-03 -270.19551548 640.635203 -0.03132 -0.02755 1.00039 4 diag 6 0.383D-03 0.179D-03 -270.19566493 640.604610 -0.01686 -0.01486 0.99239 5 diag 7 0.194D-03 0.466D-04 -270.19567426 640.612020 -0.01584 -0.01397 0.99823 6 diag 8 0.255D-04 0.596D-05 -270.19567440 640.622345 -0.01647 -0.01452 0.99909 7 diag 9 0.983D-05 0.232D-05 -270.19567437 640.621321 -0.01602 -0.01412 0.99896 0 orth Final occupancy: 23 !RKS STATE 1.1 Energy -270.195674367133 Nuclear energy 198.61773883 One-electron energy -758.08164582 Two-electron energy 320.31066068 SCF exchange energy -36.81240226 Factor= 0.2000 Density functional -31.04242805 B88=-36.95476557 DIRAC=-33.21980399 LYP= -1.50584965 VWN5= -2.93512795 Virial quotient -1.00263596 !RKS STATE 1.1 Dipole moment -0.01601888 -0.01412195 0.99896451 Dipole moment /Debye -0.04071327 -0.03589208 2.53894823 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.202100 -10.289403 -10.198573 -10.168126 -10.158597 -10.140205 -1.066044 -0.819168 -0.722240 -0.613879 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.591900 -0.550390 -0.483679 -0.433719 -0.412711 -0.409810 -0.407294 -0.404821 -0.394209 -0.347873 21.1 22.1 23.1 24.1 25.1 -0.347075 -0.267521 -0.199482 -0.121169 -0.050253 HOMO 23.1 -0.199482 = -5.4282eV LUMO 24.1 -0.121169 = -3.2972eV LUMO-HOMO 0.078313 = 2.1310eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.81 500 610 700 900 950 970 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 6 131.33 1000 520 1800 9001 700 2100 BASIS MCVARS GRID CHANGE-E GEOM RKS PROGRAMS * TOTAL KS INT EMBED CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 30766.73 53.48 34.73 0.20 1235.62 28.86 10.56 31.57 65.31 73.64 42.22 REAL TIME * 32745.93 SEC DISK USED * 5.82 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(19) = -270.19567437 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Pipek-Mezey localisation finished (npass= 6 nrot= 69 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 11 nrot= 1233 Thresh= 0.10D-11 CPU= 0.01 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 1 nrot= 0 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Mulliken population on active atoms 1- 10 1.999999 2.000066 1.998401 0.003156 0.001265 0.000008 2.000028 2.041704 0.001935 0.011639 11- 20 0.032539 1.997532 0.032775 0.052874 0.000727 1.999756 1.999798 0.001937 1.978664 0.001264 21- 23 0.011625 0.889898 2.164492 Total population of LMOs on active atoms = 21.2221 Atoms in active region: C4 H8 C5 O1 MOs in active region: 22.1 19.1 12.1 3.1 16.1 17.1 1.1 7.1 2.1 8.1 23.1 Total number of electrons: 46.0000 Number of frozen electrons: 24.0000 Number of active electrons: 22.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Writing new orbitals to dump 5100.2 Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms = 99 Number of functions on enviorment atoms =135 Mulliken net orbital population of ALL AOs = 12.22198 Mulliken net orbital population of active AOs = 0.46893 Mulliken net orbital population on environment AOs =11.75305 ######################################################### Doing the large basis perturbative correction: Denkeep = 0.0000000 ######################################################### Functions on active atoms 1- 20 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 21- 40 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 41- 60 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 61- 80 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 81- 99 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Keeping basis centres : 1 [C] 2 [H] 3 [H] 4 [H] 5 [C] 6 [H] 7 [H] 8 [C] 9 [H] 10 [H] 11 [C] 12 [H] 13 [C] 14 [O] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Number of functions is being trimmed from 234 to 234 Full orthogonality measure 8.4805194973258531E-016 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Method before DFT isRKS Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 0.1 Created sensible starting orbitals Active obital eigenvalues 1- 10 -19.202100 -10.289403 -10.198573 -1.066040 -0.692872 -0.552020 -0.409844 -0.409781 -0.398759 -0.374525 11- 20 -0.216134 -0.121169 -0.050253 -0.041505 0.033155 0.061057 0.084208 0.085656 0.107707 0.117184 21- 30 0.130771 0.133880 0.149906 0.153185 0.182057 0.196702 0.218559 0.226304 0.238167 0.263567 31- 40 0.266013 0.290748 0.291443 0.296881 0.308678 0.330474 0.361317 0.371645 0.388916 0.401979 41- 50 0.423634 0.430990 0.434931 0.446616 0.455690 0.473609 0.477292 0.480498 0.491448 0.508109 51- 60 0.511150 0.539531 0.560501 0.563848 0.585276 0.603692 0.620784 0.672149 0.688794 0.725077 61- 70 0.758334 0.767315 0.817773 0.818574 0.849307 0.853306 0.892066 0.927578 0.943463 0.967740 71- 80 0.977357 1.020546 1.029170 1.074091 1.082501 1.116712 1.127249 1.130122 1.160421 1.184573 81- 90 1.198069 1.243908 1.314867 1.392419 1.392642 1.425366 1.458316 1.467589 1.506450 1.522494 91-100 1.522741 1.530223 1.543748 1.549766 1.579649 1.589778 1.590271 1.598333 1.614566 1.696131 101-110 1.783682 1.789826 1.798778 1.820886 1.878167 1.887965 1.910199 1.920059 1.956426 1.963027 111-120 1.964337 2.022363 2.083712 2.092744 2.107144 2.157933 2.186054 2.213934 2.257988 2.317982 121-130 2.343482 2.347160 2.387024 2.436193 2.473258 2.480881 2.494824 2.542195 2.551472 2.578328 131-140 2.608707 2.622300 2.630646 2.651328 2.658227 2.658490 2.673984 2.683022 2.697031 2.740626 141-150 2.772702 2.784426 2.809166 2.820886 2.836037 2.844261 2.906695 2.910644 2.953663 2.955533 151-160 2.967689 2.987582 3.010562 3.019635 3.039862 3.080010 3.088039 3.105411 3.143153 3.166518 161-170 3.167777 3.179816 3.207672 3.254855 3.261959 3.321667 3.370838 3.399177 3.424582 3.433434 171-180 3.438296 3.477056 3.518092 3.528477 3.555174 3.568845 3.575180 3.577455 3.624242 3.642108 181-190 3.733471 3.769913 3.805504 3.876129 3.909192 3.942684 3.981073 4.043211 4.063123 4.086369 191-200 4.152549 4.191601 4.220029 4.331957 4.373898 4.435466 4.470348 4.507786 4.586103 4.673600 201-210 4.703683 4.821772 4.896576 4.969551 5.097258 5.097310 5.350989 5.352105 5.908460 5.933392 211-220 6.143979 6.228678 6.231868 6.707250 6.711893 6.897177 21.915693 22.326390 22.379695 22.491183 221-230 22.714535 43.603525************************************************************************************************ 231-234************************************************ Trimmed basis set is: Basis set: RE-BASIS Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag sucessfully set Writing new orbitals to dump 5100.2 Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -4.356196662 14 O1 8.00 0.000000000 0.000000000 -6.734228018 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 40.71931899 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 Eigenvalues of metric 1 0.169E-03 0.412E-03 0.521E-03 0.561E-03 0.106E-02 0.130E-02 0.153E-02 0.224E-02 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ekern(old,new): -72.325965210673644 40.719318985690023 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 systems For open shell systems the priority is maintaining the corect occupations Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 134.62 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 4 2 0.44 8000 8001 PROGRAMS * TOTAL EMBED KS INT EMBED CCSD(T) HF KS INT EMBED KS CPU TIMES * 30826.96 60.22 53.48 34.73 0.20 1235.62 28.86 10.56 31.57 65.31 73.64 REAL TIME * 32807.00 SEC DISK USED * 5.82 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -4.356196662 14 O1 8.00 0.000000000 0.000000000 -6.734228018 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 40.71931899 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 Eigenvalues of metric 1 0.169E-03 0.412E-03 0.521E-03 0.561E-03 0.106E-02 0.130E-02 0.153E-02 0.224E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 977.797 MB (compressed) written to integral file ( 31.4%) Node minimum: 445.907 MB, node maximum: 531.890 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 389026590. AND WROTE 121201587. INTEGRALS IN 352 RECORDS. CPU TIME: 11.31 SEC, REAL TIME: 15.95 SEC SORT2 READ 242940015. AND WROTE 378001260. INTEGRALS IN 4058 RECORDS. CPU TIME: 4.81 SEC, REAL TIME: 9.94 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 134.62 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT EMBED KS INT EMBED CCSD(T) HF KS INT EMBED CPU TIMES * 30863.07 36.10 60.22 53.48 34.73 0.20 1235.62 28.86 10.56 31.57 65.31 REAL TIME * 32854.66 SEC DISK USED * 5.82 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.2 190390 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: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/canonical (state 1.0) Initial occupancy: 11 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.19567414 229.520843 1.03010 0.90261 -1.00349 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.115D-04 -270.19567219 229.532736 1.03005 0.90256 -0.99770 1 diag 3 0.127D-04 0.347D-04 -270.19567442 229.522412 1.03005 0.90257 -1.00220 2 diag 4 0.819D-05 0.875D-06 -270.19567440 229.523072 1.03006 0.90258 -1.00211 3 diag 5 0.113D-05 0.404D-07 -270.19567440 229.523046 1.03007 0.90258 -1.00213 0 orth Final occupancy: 11 !RKS STATE 1.1 Energy -270.195674400482 Nuclear energy -72.32596521 One-electron energy -296.61272334 Two-electron energy 114.76152296 Projector correction 0.2709E-07 SCF exchange energy -19.01151407 Factor= 0.2000 Density functional -16.01850884 B88=-19.17002141 DIRAC=-17.17446328 LYP= -0.70315267 VWN5= -1.43464575 Virial quotient -1.76847488 !RKS STATE 1.1 Dipole moment 1.03006770 0.90257840 -1.00212970 Dipole moment /Debye 2.61799947 2.29397520 -2.54699281 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.202294 -10.289266 -10.198434 -1.066093 -0.692818 -0.552061 -0.409890 -0.409828 -0.398716 -0.374476 11.1 12.1 13.1 -0.216069 -0.121116 -0.050232 HOMO 11.1 -0.216069 = -5.8795eV LUMO 12.1 -0.121116 = -3.2957eV LUMO-HOMO 0.094953 = 2.5838eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 11 135.82 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 RKS PROGRAMS * TOTAL KS INT EMBED KS INT EMBED CCSD(T) HF KS INT CPU TIMES * 30897.50 34.43 36.10 60.22 53.48 34.73 0.20 1235.62 28.86 10.56 31.57 REAL TIME * 32890.49 SEC DISK USED * 5.82 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(19) = -270.19567440 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.38637682 199.104623 1.03007 0.90258 -1.00213 0 start 2 0.000D+00 0.450D-02 -269.40850121 198.517347 1.00479 0.87948 -0.71575 1 diag 3 0.203D-02 0.722D-03 -269.40958193 198.554884 1.00013 0.87520 -0.78136 2 diag 4 0.109D-02 0.464D-03 -269.41005089 198.720542 1.00013 0.87513 -0.71054 3 diag 5 0.157D-03 0.187D-03 -269.41013853 198.668713 0.99987 0.87484 -0.71855 4 diag 6 0.162D-03 0.464D-04 -269.41015104 198.680626 0.99976 0.87469 -0.71728 5 diag 7 0.859D-04 0.126D-04 -269.41015181 198.678561 0.99978 0.87469 -0.71748 6 diag 8 0.109D-04 0.314D-05 -269.41015189 198.678901 0.99978 0.87468 -0.71744 7 orth 9 0.351D-05 0.532D-06 -269.41015186 198.678712 0.99979 0.87468 -0.71749 0 orth Final occupancy: 11 !RHF STATE 1.1 Energy -269.410151857951 Nuclear energy -72.32596521 One-electron energy -296.42354274 Two-electron energy 99.33935604 Projector correction 0.5296E-07 Virial quotient -1.76736131 !RHF STATE 1.1 Dipole moment 0.99978562 0.87467542 -0.71748791 Dipole moment /Debye 2.54103514 2.22305756 -1.82355293 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.627393 -11.364530 -11.240482 -1.401518 -0.915853 -0.764367 -0.574671 -0.555288 -0.554541 -0.521779 11.1 12.1 13.1 -0.351993 0.048938 0.080889 HOMO 11.1 -0.351993 = -9.5782eV LUMO 12.1 0.048938 = 1.3317eV LUMO-HOMO 0.400930 = 10.9099eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 12 138.13 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL HF KS INT EMBED KS INT EMBED CCSD(T) HF KS CPU TIMES * 30941.24 43.73 34.43 36.10 60.22 53.48 34.73 0.20 1235.62 28.86 10.56 REAL TIME * 32936.13 SEC DISK USED * 5.82 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 3 ( 3 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 223 ( 223 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1784 Number of doubly external CSFs: 1592220 Total number of CSFs: 1594005 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.78 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 121.32 Mwords without degradation in triples Integral transformation finished. Total CPU: 45.31 sec, npass= 1 Memory used: 62.42 MW Reference energy: -269.41015191 MP2 singlet pair energy: -0.33453033 MP2 triplet pair energy: -0.17987147 MP2 correlation energy: -0.51440180 MP2 total energy: -269.92455371 SCS-MP2 correlation energy: -0.51335642 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -269.92350833 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.17757202 -0.53601949 -269.94617140 -0.02161769 0.00725084 0.87D-02 0.71D-02 1 1 81.78 36.50 2 1.19933147 -0.53529521 -269.94544712 0.00072428 -0.02049488 0.22D-03 0.14D-02 2 2 121.28 41.92 3 1.21567927 -0.53697564 -269.94712755 -0.00168043 -0.00576999 0.21D-03 0.22D-03 3 3 161.17 42.16 4 1.22434135 -0.53684746 -269.94699938 0.00012817 -0.00242344 0.13D-04 0.71D-04 4 4 202.40 42.10 5 1.22958825 -0.53698715 -269.94713906 -0.00013969 -0.00090835 0.79D-06 0.20D-04 5 5 239.34 41.25 6 1.23220421 -0.53697581 -269.94712772 0.00001134 -0.00024617 0.60D-06 0.34D-05 6 6 279.30 41.37 7 1.23291274 -0.53702105 -269.94717297 -0.00004524 -0.00003579 0.18D-06 0.40D-06 6 2 318.07 41.14 8 1.23303232 -0.53702486 -269.94717677 -0.00000381 0.00000303 0.25D-07 0.70D-07 6 1 355.08 40.73 9 1.23305319 -0.53702860 -269.94718051 -0.00000373 -0.00000038 0.43D-08 0.20D-07 6 4 391.49 40.35 10 1.23306575 -0.53703020 -269.94718211 -0.00000160 -0.00000556 0.66D-09 0.61D-08 6 3 430.09 40.28 11 1.23306697 -0.53703062 -269.94718254 -0.00000042 0.00000123 0.11D-09 0.21D-08 6 5 468.95 40.22 12 1.23306981 -0.53703050 -269.94718242 0.00000012 -0.00000135 0.38D-10 0.42D-09 6 6 507.79 40.17 Norm of t1 vector: 0.12497545 S-energy: 0.00000080 T1 diagnostic: 0.02209275 D1 diagnostic: 0.05701945 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 5 5 1 1 3 3 -0.05444225 8 8 1 1 1 1 -0.09693011 Total CPU time for triples: 699.93 sec RESULTS ======= Reference energy -269.410151911254 CCSD singlet pair energy -0.382747917199 CCSD triplet pair energy -0.154283383533 CCSD correlation energy -0.537030503930 Triples (T) contribution -0.027231372432 Total correlation energy -0.564261876361 CCSD total energy -269.947182415184 CCSD[T] energy -269.977514963032 CCSD-T energy -269.973568777988 !CCSD(T) total energy -269.974413787615 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 45.83 6.19 52.02 52.56 CCSD iterations 462.03 16.85 478.88 482.11 Triples 699.93 3.76 703.69 704.15 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 4731140 Max. memory used in ccsd: 6083248 Max. memory used in cckext: 4396441 (12 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 390.53 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 12 138.13 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) HF CPU TIMES * 32149.37 1208.13 43.73 34.43 36.10 60.22 53.48 34.73 0.20 1235.62 28.86 REAL TIME * 34175.62 SEC DISK USED * 5.83 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING FINAL(19) = -269.97441379 AU SETTING CORRECT(19) = 3.33494654D-08 AU SETTING FINAL_CORRECT(19) = -269.97441375 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 390.56 500 610 900 970 1000 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1800 1380 700 H0 H01 SMH MOLCAS OPER GRID JKOP GEOM 2 5 136.96 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) CPU TIMES * 32149.59 0.21 1208.13 43.73 34.43 36.10 60.22 53.48 34.73 0.20 1235.62 REAL TIME * 34175.88 SEC DISK USED * 5.83 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** DO I = 20.00000000 SETTING BASIS = TZVP SETTING X = -2.35520000 SETTING Y = -3.61360000 ZSYMEL=NOSYM Geometry recognized as XYZ Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 10 Library entry O P def2-TZVP selected for orbital group 10 Library entry O D def2-TZVP selected for orbital group 10 Library entry O F def2-TZVP selected for orbital group 10 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 -4.879601666 -4.277060601 1.824763010 2 H1 1.00 -3.882153195 -5.598151128 2.985939242 3 H2 1.00 -6.058643369 -3.115090684 2.985880660 4 H3 1.00 -6.023675877 -5.279915579 0.492887816 5 C2 6.00 -2.971626456 -2.604690776 0.399297240 6 H4 1.00 -3.969074927 -1.283577573 -0.761854425 7 H5 1.00 -1.792607430 -3.766658803 -0.761848756 8 C3 6.00 -1.324979583 -1.161370874 2.316199516 9 H6 1.00 -2.503998609 0.000593374 3.477347403 10 H7 1.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -4.450682969 14 O1 8.00 0.000000000 0.000000000 -6.828714324 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 NUCLEAR CHARGE: 46 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 6 ( 6A ) NUMBER OF VALENCE ORBITALS: 32 ( 32A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 197.90771163 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 Eigenvalues of metric 1 0.170E-03 0.415E-03 0.524E-03 0.564E-03 0.106E-02 0.131E-02 0.154E-02 0.224E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 969.933 MB (compressed) written to integral file ( 31.3%) Node minimum: 480.510 MB, node maximum: 489.423 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 387900160. AND WROTE 120212461. INTEGRALS IN 351 RECORDS. CPU TIME: 10.61 SEC, REAL TIME: 20.81 SEC SORT2 READ 240989745. AND WROTE 378001260. INTEGRALS IN 3666 RECORDS. CPU TIME: 4.53 SEC, REAL TIME: 15.87 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.81 500 610 700 900 950 970 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 5 136.96 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL INT EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CPU TIMES * 32184.65 35.04 0.21 1208.13 43.73 34.43 36.10 60.22 53.48 34.73 0.20 REAL TIME * 34239.54 SEC DISK USED * 5.83 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 0.9 Computed new grid on record 1800.1 in CPU time 1.1 190390 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: 23+ 23- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Orbital guess generated from atomic densities. Full valence occupancy: 23 Molecular orbital dump at record 2100.2 Initial occupancy: 23 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.00137132 652.127478 0.11706 0.10271 1.56729 0 start 2 0.000D+00 0.643D-02 -269.69324843 622.622652 -0.22639 -0.19887 -0.68629 1 diag 3 0.131D-01 0.109D-01 -270.14234948 638.153543 0.03532 0.03091 1.56471 2 diag 4 0.783D-02 0.390D-02 -270.20094831 639.392023 0.01528 0.01337 0.93357 3 diag 5 0.244D-02 0.511D-03 -270.20184674 639.194489 -0.02978 -0.02617 0.99317 4 diag 6 0.371D-03 0.177D-03 -270.20199215 639.166539 -0.01594 -0.01402 0.98594 5 diag 7 0.182D-03 0.467D-04 -270.20200154 639.173925 -0.01496 -0.01316 0.99152 6 diag 8 0.246D-04 0.592D-05 -270.20200167 639.184328 -0.01556 -0.01369 0.99258 7 diag 9 0.956D-05 0.239D-05 -270.20200163 639.183184 -0.01512 -0.01330 0.99227 0 orth Final occupancy: 23 !RKS STATE 1.1 Energy -270.202001632934 Nuclear energy 197.90771163 One-electron energy -756.66253100 Two-electron energy 319.59159180 SCF exchange energy -36.80977562 Factor= 0.2000 Density functional -31.03877406 B88=-36.95098835 DIRAC=-33.21502145 LYP= -1.50524899 VWN5= -2.93478447 Virial quotient -1.00277763 !RKS STATE 1.1 Dipole moment -0.01512146 -0.01330441 0.99226544 Dipole moment /Debye -0.03843239 -0.03381422 2.52192201 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.203382 -10.291233 -10.199487 -10.168247 -10.158273 -10.139995 -1.067275 -0.819002 -0.722039 -0.613550 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1 -0.591202 -0.551184 -0.483502 -0.433475 -0.412822 -0.410764 -0.407923 -0.404732 -0.390989 -0.347587 21.1 22.1 23.1 24.1 25.1 -0.346786 -0.268342 -0.204083 -0.119920 -0.050770 HOMO 23.1 -0.204083 = -5.5534eV LUMO 24.1 -0.119920 = -3.2632eV LUMO-HOMO 0.084162 = 2.2902eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.81 500 610 700 900 950 970 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 6 138.54 1000 520 1800 9001 700 2100 BASIS MCVARS GRID CHANGE-E GEOM RKS PROGRAMS * TOTAL KS INT EMBED CCSD(T) HF KS INT EMBED KS INT CPU TIMES * 32240.56 55.91 35.04 0.21 1208.13 43.73 34.43 36.10 60.22 53.48 34.73 REAL TIME * 34299.15 SEC DISK USED * 5.83 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING CANONICAL(20) = -270.20200163 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) lattice_embedding: F Projector weight: 0.10E+07 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Pipek-Mezey localisation finished (npass= 6 nrot= 68 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 11 nrot= 1240 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Pipek-Mezey localisation finished (npass= 1 nrot= 0 Thresh= 0.10D-11 CPU= 0.00 sec) Ordering localized MOs according to diagonal elements of fock operator Mulliken population on active atoms 1- 10 2.000000 2.000065 1.998520 0.003137 0.001255 0.000008 2.000023 2.042773 0.001898 0.011882 11- 20 0.032102 1.997829 0.032328 0.052040 1.999852 1.999791 0.000717 0.001900 1.981698 0.001309 21- 23 0.011895 0.890370 2.161098 Total population of LMOs on active atoms = 21.2225 Atoms in active region: C4 H8 C5 O1 MOs in active region: 22.1 19.1 12.1 3.1 16.1 15.1 1.1 7.1 2.1 8.1 23.1 Total number of electrons: 46.0000 Number of frozen electrons: 24.0000 Number of active electrons: 22.0000 method: RKS Exact exchange will be calculated, factor: 1.0000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Localised embedding is truncating AOs of the enviornment Selection criteria is the net mulliken orbital population (hadamard product of DS) Writing new orbitals to dump 5100.2 Keeping AOs with net density greater than : 0.000000000 Number of functions on active atoms = 99 Number of functions on enviorment atoms =135 Mulliken net orbital population of ALL AOs = 12.12787 Mulliken net orbital population of active AOs = 0.46176 Mulliken net orbital population on environment AOs =11.66611 ######################################################### Doing the large basis perturbative correction: Denkeep = 0.0000000 ######################################################### Functions on active atoms 1- 20 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 21- 40 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 41- 60 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 61- 80 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 81- 99 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Keeping basis centres : 1 [C] 2 [H] 3 [H] 4 [H] 5 [C] 6 [H] 7 [H] 8 [C] 9 [H] 10 [H] 11 [C] 12 [H] 13 [C] 14 [O] 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 99 100 101-120 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121-140 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141-160 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161-180 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181-200 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201-220 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221-234 221 222 223 224 225 226 227 228 229 230 231 232 233 234 Number of functions is being trimmed from 234 to 234 Full orthogonality measure -1.8684867209491483E-015 Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96) Integral Threshold: 0.0D+00 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) Method before DFT isRKS Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 0.1 Created sensible starting orbitals Active obital eigenvalues 1- 10 -19.203382 -10.291233 -10.199486 -1.067271 -0.692408 -0.552542 -0.410755 -0.410741 -0.394965 -0.374115 11- 20 -0.222099 -0.119920 -0.050770 -0.043026 0.033361 0.061293 0.084200 0.085992 0.107663 0.117171 21- 30 0.131032 0.133481 0.150062 0.153160 0.181616 0.196373 0.219014 0.226110 0.236972 0.263243 31- 40 0.265625 0.290825 0.291669 0.296650 0.308771 0.329902 0.360187 0.370621 0.389180 0.402083 41- 50 0.422527 0.430811 0.432922 0.446099 0.454718 0.471970 0.476311 0.480623 0.492175 0.508507 51- 60 0.510630 0.539363 0.560516 0.562790 0.584620 0.604655 0.620188 0.670242 0.687629 0.720689 61- 70 0.752483 0.767511 0.816166 0.819584 0.848747 0.852811 0.891567 0.924918 0.942124 0.962133 71- 80 0.976616 1.019413 1.024356 1.074200 1.078783 1.114950 1.123296 1.125905 1.155031 1.183880 81- 90 1.197706 1.242007 1.313684 1.389167 1.393188 1.423461 1.456360 1.463894 1.506302 1.520708 91-100 1.521801 1.529620 1.543515 1.547974 1.579828 1.588284 1.589795 1.597821 1.615625 1.694778 101-110 1.781146 1.790105 1.798746 1.820950 1.874222 1.887163 1.907805 1.919631 1.949439 1.958054 111-120 1.964231 2.006463 2.076117 2.089500 2.103675 2.155245 2.185933 2.206248 2.250272 2.312487 121-130 2.343613 2.346130 2.386497 2.433401 2.468481 2.480853 2.494686 2.542046 2.551277 2.578447 131-140 2.608205 2.619890 2.626566 2.650722 2.657013 2.657769 2.670738 2.681939 2.695922 2.736043 141-150 2.772960 2.781783 2.807119 2.818289 2.826695 2.836116 2.903590 2.904175 2.950408 2.953728 151-160 2.966732 2.983216 3.010619 3.019377 3.038290 3.079868 3.088044 3.100830 3.142025 3.165208 161-170 3.168931 3.178037 3.209022 3.250494 3.261736 3.324437 3.369156 3.399207 3.416671 3.432227 171-180 3.436218 3.478871 3.517857 3.525744 3.555282 3.559937 3.572161 3.576023 3.625080 3.638279 181-190 3.737148 3.768845 3.805634 3.876303 3.895897 3.942507 3.981207 4.028095 4.062512 4.086508 191-200 4.150981 4.192823 4.211495 4.331822 4.372954 4.430693 4.470513 4.507371 4.586218 4.672288 201-210 4.703361 4.816121 4.895836 4.968951 5.096329 5.096372 5.349860 5.350752 5.903565 5.926503 211-220 6.133296 6.227661 6.230601 6.705876 6.710555 6.895963 21.904814 22.283374 22.379544 22.488167 221-230 22.708467 43.595527************************************************************************************************ 231-234************************************************ Trimmed basis set is: Basis set: RE-BASIS Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Origional (canonical) basis set is: Basis set: ORBITAL Basis size: 234 Attributes: Sphericals: T ======================================= Centre l exponent contractions ======================================= 1 s 13575.349682 0.000606 1 s 2035.233368 0.004698 1 s 463.225624 0.024332 1 s 131.200196 0.097400 1 s 42.853016 0.301956 1 s 15.584186 0.662336 1 s 6.206714 0.655953 1 s 2.576490 0.375856 1 s 0.576963 1.000000 1 s 0.229728 1.000000 1 s 0.095164 1.000000 1 p 34.697232 0.011327 1 p 7.958262 0.076170 1 p 2.378083 0.301923 1 p 0.814332 0.727850 1 p 0.288875 1.000000 1 p 0.100568 1.000000 1 d 1.097000 0.577350 1 d 0.318000 0.577350 1 f 0.761000 0.258199 2 s 34.061341 0.025439 2 s 5.123575 0.190086 2 s 1.164663 0.852441 2 s 0.327230 1.000000 2 s 0.103072 1.000000 2 p 0.800000 1.000000 3 s 34.061341 0.025439 3 s 5.123575 0.190086 3 s 1.164663 0.852441 3 s 0.327230 1.000000 3 s 0.103072 1.000000 3 p 0.800000 1.000000 4 s 34.061341 0.025439 4 s 5.123575 0.190086 4 s 1.164663 0.852441 4 s 0.327230 1.000000 4 s 0.103072 1.000000 4 p 0.800000 1.000000 5 s 13575.349682 0.000606 5 s 2035.233368 0.004698 5 s 463.225624 0.024332 5 s 131.200196 0.097400 5 s 42.853016 0.301956 5 s 15.584186 0.662336 5 s 6.206714 0.655953 5 s 2.576490 0.375856 5 s 0.576963 1.000000 5 s 0.229728 1.000000 5 s 0.095164 1.000000 5 p 34.697232 0.011327 5 p 7.958262 0.076170 5 p 2.378083 0.301923 5 p 0.814332 0.727850 5 p 0.288875 1.000000 5 p 0.100568 1.000000 5 d 1.097000 0.577350 5 d 0.318000 0.577350 5 f 0.761000 0.258199 6 s 34.061341 0.025439 6 s 5.123575 0.190086 6 s 1.164663 0.852441 6 s 0.327230 1.000000 6 s 0.103072 1.000000 6 p 0.800000 1.000000 7 s 34.061341 0.025439 7 s 5.123575 0.190086 7 s 1.164663 0.852441 7 s 0.327230 1.000000 7 s 0.103072 1.000000 7 p 0.800000 1.000000 8 s 13575.349682 0.000606 8 s 2035.233368 0.004698 8 s 463.225624 0.024332 8 s 131.200196 0.097400 8 s 42.853016 0.301956 8 s 15.584186 0.662336 8 s 6.206714 0.655953 8 s 2.576490 0.375856 8 s 0.576963 1.000000 8 s 0.229728 1.000000 8 s 0.095164 1.000000 8 p 34.697232 0.011327 8 p 7.958262 0.076170 8 p 2.378083 0.301923 8 p 0.814332 0.727850 8 p 0.288875 1.000000 8 p 0.100568 1.000000 8 d 1.097000 0.577350 8 d 0.318000 0.577350 8 f 0.761000 0.258199 9 s 34.061341 0.025439 9 s 5.123575 0.190086 9 s 1.164663 0.852441 9 s 0.327230 1.000000 9 s 0.103072 1.000000 9 p 0.800000 1.000000 10 s 34.061341 0.025439 10 s 5.123575 0.190086 10 s 1.164663 0.852441 10 s 0.327230 1.000000 10 s 0.103072 1.000000 10 p 0.800000 1.000000 11 s 13575.349682 0.000606 11 s 2035.233368 0.004698 11 s 463.225624 0.024332 11 s 131.200196 0.097400 11 s 42.853016 0.301956 11 s 15.584186 0.662336 11 s 6.206714 0.655953 11 s 2.576490 0.375856 11 s 0.576963 1.000000 11 s 0.229728 1.000000 11 s 0.095164 1.000000 11 p 34.697232 0.011327 11 p 7.958262 0.076170 11 p 2.378083 0.301923 11 p 0.814332 0.727850 11 p 0.288875 1.000000 11 p 0.100568 1.000000 11 d 1.097000 0.577350 11 d 0.318000 0.577350 11 f 0.761000 0.258199 12 s 34.061341 0.025439 12 s 5.123575 0.190086 12 s 1.164663 0.852441 12 s 0.327230 1.000000 12 s 0.103072 1.000000 12 p 0.800000 1.000000 13 s 13575.349682 0.000606 13 s 2035.233368 0.004698 13 s 463.225624 0.024332 13 s 131.200196 0.097400 13 s 42.853016 0.301956 13 s 15.584186 0.662336 13 s 6.206714 0.655953 13 s 2.576490 0.375856 13 s 0.576963 1.000000 13 s 0.229728 1.000000 13 s 0.095164 1.000000 13 p 34.697232 0.011327 13 p 7.958262 0.076170 13 p 2.378083 0.301923 13 p 0.814332 0.727850 13 p 0.288875 1.000000 13 p 0.100568 1.000000 13 d 1.097000 0.577350 13 d 0.318000 0.577350 13 f 0.761000 0.258199 14 s 27032.382631 0.000572 14 s 4052.387139 0.004435 14 s 922.327227 0.023020 14 s 261.240710 0.092822 14 s 85.354641 0.293785 14 s 31.035035 0.674016 14 s 12.260861 0.638399 14 s 4.998708 0.395346 14 s 1.170311 1.000000 14 s 0.464747 1.000000 14 s 0.185045 1.000000 14 p 63.274955 0.012018 14 p 14.627049 0.083005 14 p 4.450122 0.319917 14 p 1.527580 0.707155 14 p 0.529351 1.000000 14 p 0.174784 1.000000 14 d 2.314000 0.577350 14 d 0.645000 0.577350 14 f 1.428000 0.258199 ======================================= Switching to Trimmed basis from ORBITAL - Flag sucessfully set Writing new orbitals to dump 5100.2 Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -4.450682969 14 O1 8.00 0.000000000 0.000000000 -6.828714324 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 40.41782372 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 Eigenvalues of metric 1 0.170E-03 0.415E-03 0.524E-03 0.564E-03 0.106E-02 0.131E-02 0.154E-02 0.224E-02 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ekern(old,new): -72.645140747139138 40.417823718684467 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 systems For open shell systems the priority is maintaining the corect occupations Starting orbitals have been created ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 141.82 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 4 2 0.44 8000 8001 PROGRAMS * TOTAL EMBED KS INT EMBED CCSD(T) HF KS INT EMBED KS CPU TIMES * 32298.55 57.99 55.91 35.04 0.21 1208.13 43.73 34.43 36.10 60.22 53.48 REAL TIME * 34360.41 SEC DISK USED * 5.83 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Change of basis_requested Recomputing integrals since basis changed Using spherical harmonics Library entry C S def2-TZVP selected for orbital group 1 Library entry C P def2-TZVP selected for orbital group 1 Library entry C D def2-TZVP selected for orbital group 1 Library entry C F def2-TZVP selected for orbital group 1 Library entry H S def2-TZVP selected for orbital group 2 Library entry H P def2-TZVP selected for orbital group 2 Library entry O S def2-TZVP selected for orbital group 14 Library entry O P def2-TZVP selected for orbital group 14 Library entry O D def2-TZVP selected for orbital group 14 Library entry O F def2-TZVP selected for orbital group 14 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 0.00 -4.879601666 -4.277060601 1.824763010 2 H1 0.00 -3.882153195 -5.598151128 2.985939242 3 H2 0.00 -6.058643369 -3.115090684 2.985880660 4 H3 0.00 -6.023675877 -5.279915579 0.492887816 5 C2 0.00 -2.971626456 -2.604690776 0.399297240 6 H4 0.00 -3.969074927 -1.283577573 -0.761854425 7 H5 0.00 -1.792607430 -3.766658803 -0.761848756 8 C3 0.00 -1.324979583 -1.161370874 2.316199516 9 H6 0.00 -2.503998609 0.000593374 3.477347403 10 H7 0.00 -0.327529222 -2.482485967 3.477347403 11 C4 6.00 0.000000000 0.000000000 0.000000000 12 H8 1.00 1.123852252 0.985078324 1.216327889 13 C5 6.00 0.000000000 0.000000000 -4.450682969 14 O1 8.00 0.000000000 0.000000000 -6.828714324 Bond lengths in Bohr (Angstrom) 1-2 2.022007387 1-3 2.022005842 1-4 2.022007774 1-5 2.910179186 5-6 2.022008096 ( 1.070000230) ( 1.069999412) ( 1.070000434) ( 1.540000505) ( 1.070000604) 5- 7 2.022007811 5- 8 2.910177417 5-11 3.971701917 8- 9 2.022006724 8-10 2.022008092 ( 1.070000454) ( 1.539999569) ( 2.101734143) ( 1.069999879) ( 1.070000603) 8-11 2.910177555 11-12 1.926882644 13-14 2.378031355 ( 1.539999642) ( 1.019662383) ( 1.258400000) Bond angles 1- 5- 6 109.47118169 1- 5- 7 109.47126535 1- 5- 8 109.47123193 1- 5-11 156.44121866 2-1-3 109.47124528 2-1-4 109.47116806 2-1-5 109.47115878 3-1-4 109.47126118 3- 1- 5 109.47128197 4- 1- 5 109.47120853 5- 8- 9 109.47121087 5- 8-10 109.47118356 5- 8-11 86.06002942 5-11- 8 46.96998384 5-11-12 135.08822700 6- 5- 7 109.47117156 6- 5- 8 109.47125438 6- 5-11 83.27319857 7- 5- 8 109.47121891 7- 5-11 83.27328845 8- 5-11 46.96998674 8-11-12 88.11824316 9- 8-10 109.47120664 9- 8-11 119.55078474 10- 8-11 119.55074624 NUCLEAR CHARGE: 21 NUMBER OF PRIMITIVE AOS: 370 NUMBER OF SYMMETRY AOS: 340 NUMBER OF CONTRACTIONS: 234 ( 234A ) NUMBER OF CORE ORBITALS: 3 ( 3A ) NUMBER OF VALENCE ORBITALS: 13 ( 13A ) MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS NUCLEAR REPULSION ENERGY 40.41782372 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 Eigenvalues of metric 1 0.170E-03 0.415E-03 0.524E-03 0.564E-03 0.106E-02 0.131E-02 0.154E-02 0.224E-02 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 969.933 MB (compressed) written to integral file ( 31.3%) Node minimum: 445.645 MB, node maximum: 524.288 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 188993756. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999992 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 387900160. AND WROTE 120212461. INTEGRALS IN 351 RECORDS. CPU TIME: 10.41 SEC, REAL TIME: 14.77 SEC SORT2 READ 240989745. AND WROTE 378001260. INTEGRALS IN 4000 RECORDS. CPU TIME: 4.55 SEC, REAL TIME: 13.56 SEC Node minimum: 188993756. Node maximum: 189007504. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 9.43 500 610 700 900 950 970 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 10 141.82 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT PROGRAMS * TOTAL INT EMBED KS INT EMBED CCSD(T) HF KS INT EMBED CPU TIMES * 32331.99 33.43 57.99 55.91 35.04 0.21 1208.13 43.73 34.43 36.10 60.22 REAL TIME * 34408.78 SEC DISK USED * 5.83 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 0.00 MB (current) ********************************************************************************************************************************** Density functional group B3LYP=B88+DIRAC+LYP+VWN5 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 Use grid at 1800.2 Exact exchange will be calculated, factor: 0.2000 Functional: B88 Factor: 0.7200 Functional: DIRAC Factor: 0.0800 Functional: LYP Factor: 0.8100 Functional: VWN5 Factor: 0.1900 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.1 Computed new grid on record 1800.1 in CPU time 1.3 190390 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: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-06 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Use fine grid record 1800.2 for energy threshold 1.0D-06 Molecular orbitals read from record 5100.2 Type=EMBED MOs/canonical (state 1.0) Initial occupancy: 11 Molecular orbital dump at record 2101.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -270.20200143 228.857412 1.02891 0.90157 -1.00151 0 start Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 51404 points in CPU time 1.0 Computed new grid on record 1800.1 in CPU time 0.2 2 0.000D+00 0.115D-04 -270.20199950 228.868923 1.02886 0.90153 -0.99587 1 diag 3 0.127D-04 0.345D-04 -270.20200167 228.858650 1.02886 0.90153 -1.00031 2 diag 4 0.803D-05 0.106D-05 -270.20200169 228.859437 1.02887 0.90154 -1.00019 3 diag 5 0.126D-05 0.361D-07 -270.20200168 228.859420 1.02888 0.90154 -1.00021 0 orth Final occupancy: 11 !RKS STATE 1.1 Energy -270.202001682354 Nuclear energy -72.64514075 One-electron energy -295.97145514 Two-electron energy 114.42971025 Projector correction 0.1976E-07 SCF exchange energy -19.00908140 Factor= 0.2000 Density functional -16.01511606 B88=-19.16645998 DIRAC=-17.17008065 LYP= -0.70263503 VWN5= -1.43433708 Virial quotient -1.76888769 !RKS STATE 1.1 Dipole moment 1.02887750 0.90154159 -1.00020997 Dipole moment /Debye 2.61497449 2.29134008 -2.54211366 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -19.203572 -10.291096 -10.199327 -1.067322 -0.692350 -0.552582 -0.410800 -0.410786 -0.394919 -0.374062 11.1 12.1 13.1 -0.222027 -0.119862 -0.050747 HOMO 11.1 -0.222027 = -6.0417eV LUMO 12.1 -0.119862 = -3.2616eV LUMO-HOMO 0.102165 = 2.7801eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 11 143.02 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 RKS PROGRAMS * TOTAL KS INT EMBED KS INT EMBED CCSD(T) HF KS INT CPU TIMES * 32357.37 25.38 33.43 57.99 55.91 35.04 0.21 1208.13 43.73 34.43 36.10 REAL TIME * 34436.24 SEC DISK USED * 5.83 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING DFT_PRIME(20) = -270.20200168 AU 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 11+ 11- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Molecular orbitals read from record 2101.2 Type=RKS/CANONICAL (state 1.1) Molecular orbital dump at record 2102.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -269.39415074 198.444890 1.02888 0.90154 -1.00021 0 start 2 0.000D+00 0.450D-02 -269.41618819 197.856609 1.00373 0.87857 -0.71352 1 diag 3 0.198D-02 0.721D-03 -269.41725474 197.887759 0.99916 0.87437 -0.77917 2 diag 4 0.103D-02 0.462D-03 -269.41771888 198.055817 0.99918 0.87432 -0.70829 3 diag 5 0.153D-03 0.186D-03 -269.41780508 198.004049 0.99890 0.87402 -0.71604 4 diag 6 0.151D-03 0.463D-04 -269.41781730 198.015387 0.99879 0.87387 -0.71473 5 diag 7 0.793D-04 0.126D-04 -269.41781807 198.013324 0.99881 0.87387 -0.71493 6 diag 8 0.101D-04 0.311D-05 -269.41781812 198.013650 0.99881 0.87386 -0.71489 7 orth 9 0.333D-05 0.508D-06 -269.41781812 198.013468 0.99881 0.87385 -0.71494 0 orth Final occupancy: 11 !RHF STATE 1.1 Energy -269.417818116717 Nuclear energy -72.64514075 One-electron energy -295.77941128 Two-electron energy 99.00673388 Projector correction 0.2853E-07 Virial quotient -1.76782898 !RHF STATE 1.1 Dipole moment 0.99881081 0.87385084 -0.71493721 Dipole moment /Debye 2.53855758 2.22096181 -1.81707011 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -20.628725 -11.366651 -11.241778 -1.402744 -0.915307 -0.764872 -0.570126 -0.556349 -0.555763 -0.521641 11.1 12.1 13.1 -0.359014 0.050292 0.080943 HOMO 11.1 -0.359014 = -9.7693eV LUMO 12.1 0.050292 = 1.3685eV LUMO-HOMO 0.409306 = 11.1378eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 9.43 500 610 700 900 950 970 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 12 145.33 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL HF KS INT EMBED KS INT EMBED CCSD(T) HF KS CPU TIMES * 32394.23 36.86 25.38 33.43 57.99 55.91 35.04 0.21 1208.13 43.73 34.43 REAL TIME * 34475.84 SEC DISK USED * 5.83 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** 1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 CCSD(T) terms to be evaluated (factor= 1.000) Number of core orbitals: 3 ( 3 ) Number of closed-shell orbitals: 8 ( 8 ) Number of external orbitals: 223 ( 223 ) Molecular orbitals read from record 2102.2 Type=RHF/CANONICAL (state 1.1) Number of N-1 electron functions: 8 Number of N-2 electron functions: 36 Number of singly external CSFs: 1784 Number of doubly external CSFs: 1592220 Total number of CSFs: 1594005 Length of J-op integral file: 0.00 MB Length of K-op integral file: 3.78 MB Length of 3-ext integral record: 0.00 MB Memory could be reduced to 121.32 Mwords without degradation in triples Integral transformation finished. Total CPU: 46.96 sec, npass= 1 Memory used: 62.42 MW Reference energy: -269.41781815 MP2 singlet pair energy: -0.33400960 MP2 triplet pair energy: -0.17916685 MP2 correlation energy: -0.51317645 MP2 total energy: -269.93099461 SCS-MP2 correlation energy: -0.51229312 (PS= 1.200000 PT= 0.333333) SCS-MP2 total energy: -269.93011127 ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT 1 1.17692287 -0.53488538 -269.95270353 -0.02170892 0.00703774 0.87D-02 0.70D-02 1 1 82.95 37.59 2 1.19851648 -0.53415245 -269.95197060 0.00073293 -0.02043150 0.22D-03 0.14D-02 2 2 118.54 37.00 3 1.21460027 -0.53579346 -269.95361161 -0.00164101 -0.00572595 0.21D-03 0.21D-03 3 3 155.08 37.06 4 1.22298472 -0.53564379 -269.95346194 0.00014967 -0.00237956 0.13D-04 0.65D-04 4 4 192.36 37.28 5 1.22791858 -0.53576628 -269.95358443 -0.00012249 -0.00087260 0.75D-06 0.17D-04 5 5 229.43 37.37 6 1.23023044 -0.53574807 -269.95356622 0.00001821 -0.00022237 0.50D-06 0.29D-05 6 6 282.16 40.16 7 1.23080992 -0.53578882 -269.95360697 -0.00004075 -0.00002840 0.16D-06 0.32D-06 6 2 324.50 40.61 8 1.23089971 -0.53579231 -269.95361046 -0.00000349 0.00000461 0.21D-07 0.52D-07 6 1 372.59 41.72 9 1.23091435 -0.53579583 -269.95361398 -0.00000352 -0.00000040 0.38D-08 0.13D-07 6 4 411.48 41.52 10 1.23092310 -0.53579729 -269.95361544 -0.00000147 -0.00000461 0.63D-09 0.38D-08 6 3 449.86 41.30 11 1.23092278 -0.53579777 -269.95361592 -0.00000047 0.00000112 0.68D-10 0.13D-08 6 5 486.97 41.01 12 1.23092414 -0.53579774 -269.95361589 0.00000003 -0.00000103 0.20D-10 0.30D-09 6 6 523.00 40.66 Norm of t1 vector: 0.12493520 S-energy: 0.00000077 T1 diagnostic: 0.02208563 D1 diagnostic: 0.05706158 Doubles amplitudes (print threshold = 0.500E-01): I J SYM. A SYM. B A B T(IJ, AB) 5 5 1 1 3 3 -0.05459261 8 8 1 1 1 1 -0.09274483 Total CPU time for triples: 630.37 sec RESULTS ======= Reference energy -269.417818150432 CCSD singlet pair energy -0.382070936816 CCSD triplet pair energy -0.153727570289 CCSD correlation energy -0.535797737873 Triples (T) contribution -0.026967450373 Total correlation energy -0.562765188246 CCSD total energy -269.953615888304 CCSD[T] energy -269.983685065207 CCSD-T energy -269.979727853627 !CCSD(T) total energy -269.980583338677 Timing summary (sec): STEP CPU(USER) SYS CPU(TOT) WALL Transformation 47.48 3.02 50.50 51.82 CCSD iterations 475.59 9.43 485.02 488.70 Triples 630.37 3.45 633.82 634.23 Program statistics: Available memory in ccsd: 999999644 Min. memory needed in ccsd: 4731140 Max. memory used in ccsd: 6083248 Max. memory used in cckext: 4396441 (12 integral passes) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 390.53 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1700 1800 1380 T V H0 H01 AOSYM SMH MOLCAS OPER GRID JKOP 2 12 145.33 1000 520 1800 700 2100 5200 5100 9000 9001 5000 BASIS MCVARS GRID GEOM RKS ORDERED EMBED MO POTENTIA CHANGE-E PROJECT 2101 2102 RKS RHF PROGRAMS * TOTAL CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) HF CPU TIMES * 33548.01 1153.77 36.86 25.38 33.43 57.99 55.91 35.04 0.21 1208.13 43.73 REAL TIME * 35651.14 SEC DISK USED * 5.84 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** SETTING FINAL(20) = -269.98058334 AU SETTING CORRECT(20) = 4.94202368D-08 AU SETTING FINAL_CORRECT(20) = -269.98058329 AU PROGRAM * Embed with projector Authors : Martina Stella and Fred Manby (2012) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 18 390.56 500 610 900 970 1000 129 960 1100 1400 1410 VAR BASINP SYMINP AOBASIS BASIS P2S ABASIS S T V 1200 1210 1600 1650 1700 1800 1380 700 H0 H01 SMH MOLCAS OPER GRID JKOP GEOM 2 5 144.16 1000 520 1800 9001 700 BASIS MCVARS GRID CHANGE-E GEOM PROGRAMS * TOTAL EMBED CCSD(T) HF KS INT EMBED KS INT EMBED CCSD(T) CPU TIMES * 33548.20 0.19 1153.77 36.86 25.38 33.43 57.99 55.91 35.04 0.21 1208.13 REAL TIME * 35651.34 SEC DISK USED * 5.85 GB SF USED * 526.27 MB GA USED * 1.74 MB (max) 1.71 MB (current) ********************************************************************************************************************************** DEN CANONICAL CORRECT FINAL_CORRECT DEN -270.3693212 1.38462099D-07 -270.1289371 EMBED/TZVP energy= 0.000000000000 CCSD(T) HF-SCF KS-SCF KS-SCF CCSD(T) HF-SCF KS-SCF KS-SCF -269.98058334 -269.41781812 -270.20200168 -270.20200163 -269.97441379 -269.41015186 -270.19567440 -270.19567437 ********************************************************************************************************************************** Variable memory released