Primary working directories : /tmp/molpro.Z8sMWBCiar Secondary working directories : /tmp/molpro.Z8sMWBCiar Wavefunction directory : /home/eric/wfu/ Main file repository : /tmp/molpro.Z8sMWBCiar/ id : cfopitt Nodes nprocs osmium 1 Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (930), CPU time= 0.01 sec ***, divinylbenzene normal mode analysis basis=sto-3g geometry={angstrom; C,, 1.4163719978, 0.2355121874, 0.0000000000 C,, 0.4890015094, 1.3144209166, 0.0000000000 C,, -0.8947801234, 1.0867269771, 0.0000000000 C,, -1.4163720294, -0.2355123705, 0.0000000000 C,, -0.4890015794, -1.3144210102, 0.0000000000 C,, 0.8947802299, -1.0867270423, 0.0000000000 C,, 2.8841366364, 0.5340603619, 0.0000000000 C,, -2.8841366816, -0.5340602541, 0.0000000000 H,, 1.5818369242, -1.9427803982, 0.0000000000 H,, -1.5818369485, 1.9427802557, 0.0000000000 H,, 0.8701448970, 2.3449968145, 0.0000000000 H,, -0.8701450118, -2.3449968779, 0.0000000000 C,, 3.8854284299, -0.3632773132, 0.0000000000 C,, -3.8854283949, 0.3632775240, 0.0000000000 H,, 3.1308836661, 1.6066979605, 0.0000000000 H,, -3.1308838129, -1.6066978140, 0.0000000000 H,, -4.9342673261, 0.0437742937, 0.0000000000 H,, 4.9342673873, -0.0437741237, 0.0000000000 H,, -3.7106041810, 1.4455140984, 0.0000000000 H,, 3.7106044660, -1.4455139314, 0.0000000000 } ks,b3lyp; {freq;print,hessian} Commands initialized (760), CPU time= 0.00 sec, 617 directives. Default parameters read. Elapsed time= 0.03 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2018.2 linked Nov 10 2018 21:55:55 ********************************************************************************************************************************** LABEL * 64 bit serial version DATE: 16-May-19 TIME: 22:47:19 ********************************************************************************************************************************** SHA1: 5ea806b172b3d20b18658228ad0b1c212d33fc17 ********************************************************************************************************************************** Variable memory set to 8000000 words, buffer space SETTING BASIS = STO-3G Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.676555196 0.445053706 0.000000000 2 C 6.00 -2.676555196 -0.445053706 0.000000000 3 C 6.00 0.924078993 2.483895633 0.000000000 4 C 6.00 -0.924078993 -2.483895633 0.000000000 5 C 6.00 -1.690889476 2.053616421 0.000000000 6 C 6.00 1.690889476 -2.053616421 0.000000000 7 C 6.00 5.450228391 1.009227716 0.000000000 8 C 6.00 -5.450228391 -1.009227716 0.000000000 9 H 1.00 2.989238583 -3.671322738 0.000000000 10 H 1.00 -2.989238583 3.671322738 0.000000000 11 H 1.00 1.644335652 4.431401802 0.000000000 12 H 1.00 -1.644335652 -4.431401802 0.000000000 13 C 6.00 7.342395576 -0.686494828 0.000000000 14 C 6.00 -7.342395576 0.686494828 0.000000000 15 H 1.00 5.916512796 3.036218972 0.000000000 16 H 1.00 -5.916512796 -3.036218972 0.000000000 17 H 1.00 -9.324413930 0.082721266 0.000000000 18 H 1.00 9.324413930 -0.082721266 0.000000000 19 H 1.00 -7.012025928 2.731625597 0.000000000 20 H 1.00 7.012025928 -2.731625597 0.000000000 Bond lengths in Bohr (Angstrom) 1-3 2.688503161 1-6 2.686054600 1-7 2.830469097 2-4 2.688503161 2-5 2.686054600 ( 1.422694604) ( 1.421398882) ( 1.497819742) ( 1.422694604) ( 1.421398882) 2- 8 2.830469097 3- 5 2.650132128 3-11 2.076427204 4- 6 2.650132128 4-12 2.076427204 ( 1.497819742) ( 1.402389528) ( 1.098797956) ( 1.402389528) ( 1.098797956) 5-10 2.074291237 6- 9 2.074291237 7-13 2.540821049 7-15 2.079931416 8-14 2.540821049 ( 1.097667651) ( 1.097667651) ( 1.344544596) ( 1.100652306) ( 1.344544596) 8-16 2.079931416 13-18 2.071940942 13-20 2.071642818 14-17 2.071940942 14-19 2.071642818 ( 1.100652306) ( 1.096423929) ( 1.096266169) ( 1.096423929) ( 1.096266169) Bond angles 1- 3- 5 121.33655069 1- 3-11 119.02328488 1- 6- 4 120.87203890 1- 6- 9 119.72189484 1- 7-13 126.63663867 1- 7-15 114.45211469 2- 4- 6 121.33655069 2- 4-12 119.02328488 2- 5- 3 120.87203890 2- 5-10 119.72189484 2- 8-14 126.63663867 2- 8-16 114.45211469 3- 1- 6 117.79141041 3- 1- 7 119.18324005 3- 5-10 119.40606626 4- 2- 5 117.79141041 4- 2- 8 119.18324005 4- 6- 9 119.40606626 5- 2- 8 123.02534954 5- 3-11 119.64016443 6- 1- 7 123.02534954 6- 4-12 119.64016443 7-13-18 121.19185855 7-13-20 122.68979456 8-14-17 121.19185855 8-14-19 122.68979456 13- 7-15 118.91124664 14- 8-16 118.91124664 17-14-19 116.11834690 18-13-20 116.11834690 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 25Ag + 5Au + 25Bu + 5Bg ) NUMBER OF CORE ORBITALS: 10 ( 5Ag + 0Au + 5Bu + 0Bg ) NUMBER OF VALENCE ORBITALS: 50 ( 20Ag + 5Au + 20Bu + 5Bg ) NUCLEAR REPULSION ENERGY 445.81039063 Eigenvalues of metric 1 0.193E+00 0.216E+00 0.224E+00 0.283E+00 0.298E+00 0.314E+00 0.321E+00 0.343E+00 2 0.676E+00 0.773E+00 0.842E+00 0.122E+01 0.152E+01 3 0.182E+00 0.195E+00 0.249E+00 0.262E+00 0.291E+00 0.299E+00 0.321E+00 0.360E+00 4 0.598E+00 0.759E+00 0.109E+01 0.118E+01 0.134E+01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 2.884 MB (compressed) written to integral file ( 54.3%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 529115. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 529115 RECORD LENGTH: 524288 Memory used in sort: 1.09 MW SORT1 READ 612696. AND WROTE 513244. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC SORT2 READ 513244. AND WROTE 529115. INTEGRALS IN 11 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.03 SEC FILE SIZES: FILE 1: 33.1 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 41.5 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 32.44 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.50 0.44 REAL TIME * 0.55 SEC DISK USED * 41.99 MB ********************************************************************************************************************************** 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 libxcgrid: F 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 23501 points in CPU time 0.6 Computed new grid on record 1800.1 in CPU time 0.6 52543 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: 35+ 35- CONVERGENCE THRESHOLDS: 1.00E-06 (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: 25 5 25 5 Molecular orbital dump at record 2100.2 Initial occupancy: 15 2 15 3 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -381.51889526 1261.798592 0.00000 0.00000 0.00000 0 start 2 0.000D+00 0.315D-01 -381.42426772 1221.502371 0.00000 0.00000 0.00000 1 diag 3 0.118D+00 0.357D-01 -382.00764658 1237.486435 0.00000 0.00000 0.00000 2 diag 4 0.737D-01 0.103D-01 -382.04925800 1238.151030 0.00000 0.00000 0.00000 3 diag 5 0.188D-01 0.198D-02 -382.05057533 1238.131921 0.00000 0.00000 0.00000 4 diag 6 0.378D-02 0.688D-03 -382.05076708 1238.099648 0.00000 0.00000 0.00000 5 diag 7 0.118D-02 0.115D-03 -382.05077163 1238.102614 0.00000 0.00000 0.00000 6 diag 8 0.216D-03 0.411D-04 -382.05077230 1238.105981 0.00000 0.00000 0.00000 7 diag 9 0.641D-04 0.583D-05 -382.05077231 1238.107043 0.00000 0.00000 0.00000 8 diag 10 0.101D-04 0.136D-05 -382.05077231 1238.107126 0.00000 0.00000 0.00000 9 orth 11 0.235D-05 0.143D-06 -382.05077231 1238.107122 0.00000 0.00000 0.00000 9 diag 12 0.226D-06 0.125D-07 -382.05077231 1238.107118 0.00000 0.00000 0.00000 0 orth Final occupancy: 15 2 15 3 !RKS STATE 1.1 Energy -382.050772311736 Nuclear energy 445.81039063 One-electron energy -1400.38895510 Two-electron energy 619.05355902 SCF exchange energy -55.29324741 Factor= 0.2000 Density functional -46.52576686 B88=-55.31223244 DIRAC=-49.79030431 LYP= -2.30531425 VWN5= -4.47595062 Virial quotient -1.01652358 !RKS STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Orbital energies: 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 -10.016166 -10.004113 -10.002795 -10.001939 -9.988350 -0.805746 -0.714220 -0.584956 -0.555260 -0.506448 11.1 12.1 13.1 14.1 15.1 16.1 17.1 -0.453744 -0.392327 -0.343598 -0.289111 -0.283761 0.335743 0.384932 1.2 2.2 3.2 4.2 -0.320808 -0.208763 0.041013 0.093952 1.3 2.3 3.3 4.3 5.3 6.3 7.3 8.3 9.3 10.3 -10.016213 -10.004114 -10.002799 -10.002078 -9.988351 -0.750221 -0.696060 -0.663802 -0.527951 -0.435617 11.3 12.3 13.3 14.3 15.3 16.3 17.3 -0.406953 -0.394217 -0.370303 -0.347422 -0.307554 0.344270 0.382889 1.4 2.4 3.4 4.4 5.4 -0.259850 -0.191394 -0.149427 0.114193 0.276045 HOMO 3.4 -0.149427 = -4.0661eV LUMO 3.2 0.041013 = 1.1160eV LUMO-HOMO 0.190440 = 5.1821eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 33.19 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID 2 5 2.96 700 1000 520 1800 2100 GEOM BASIS MCVARS GRID RKS PROGRAMS * TOTAL KS-SCF INT CPU TIMES * 2.68 2.18 0.44 REAL TIME * 3.10 SEC DISK USED * 41.99 MB ********************************************************************************************************************************** PROGRAM * HESSIAN *** Long output written to logfile /home/eric/development/cclib_berquist/data/Molpro/basicMolpro2018/dvb_ir.log *** Computing numerical hessian using default procedure for command KS-SCF Symmetry elements for unique displacements: Z XY Using no symmetry in wavefunction calculations Running default procedure: KS-SCF000 Recomputing wavefunction at reference geometry Numerically approximating hessian using central gradient differences Task list generated. Total number of displacements: 50 5 tasks completed, CPU=28s Elapsed=28s 10 tasks completed, CPU=56s Elapsed=56s 15 tasks completed, CPU=1m 24s Elapsed=1m 24s 20 tasks completed, CPU=1m 52s Elapsed=1m 52s 25 tasks completed, CPU=2m 19s Elapsed=2m 19s 30 tasks completed, CPU=2m 45s Elapsed=2m 45s 35 tasks completed, CPU=3m 13s Elapsed=3m 13s 40 tasks completed, CPU=3m 41s Elapsed=3m 41s 45 tasks completed, CPU=4m 8s Elapsed=4m 8s 50 tasks completed, CPU=4m 35s Elapsed=4m 35s Numerical KS-SCF000 hessian completed. CPU-time: 275.61 sec, Elapsed: 275.97 sec KS-SCF hessian saved to record 5300.2 PROGRAM * FREQUENCIES (Calculation of harmonic vibrational spectra for KS-SCF) Permanent Dipole Moment [debye] 1- 3 0.000000 0.000000 0.000000 Dipole Moment Norm 0.0000000 [debye] Dipole Moment Derivatives [debye/ang] 1 2 3 4 5 6 7 8 1 0.8960109 -0.3495181 0.0000000 -0.8883060 0.3582051 0.0000000 -0.5510157 -0.5276539 2 -0.0045755 -0.7184893 0.0000000 0.3895601 0.1355522 0.0000000 -0.4731494 -0.1976572 3 0.0000000 0.0000000 0.1318467 0.0000000 0.0000000 -0.4359353 0.0000000 0.0000000 9 10 11 12 13 14 15 16 1 0.0000000 0.8960109 -0.3495181 0.0000000 -0.8883060 0.3582051 0.0000000 -0.5510157 2 0.0000000 -0.0045755 -0.7184893 0.0000000 0.3895601 0.1355522 0.0000000 -0.4731494 3 -0.3986734 0.0000000 0.0000000 0.1318467 0.0000000 0.0000000 -0.4359353 0.0000000 17 18 19 20 21 22 23 24 1 -0.5276539 0.0000000 0.9572487 1.6170998 0.0000000 0.9572487 1.6170998 0.0000000 2 -0.1976572 0.0000000 0.0898510 -0.0233026 0.0000000 0.0898510 -0.0233026 0.0000000 3 0.0000000 -0.3986734 0.0000000 0.0000000 -0.3781713 0.0000000 0.0000000 -0.3781713 25 26 27 28 29 30 31 32 1 0.1708762 0.0464138 0.0000000 0.1708762 0.0464138 0.0000000 0.1747265 -0.0937976 2 0.0505284 0.2991741 0.0000000 0.0505284 0.2991741 0.0000000 -0.0560045 0.2850598 3 0.0000000 0.0000000 0.3798154 0.0000000 0.0000000 0.3798154 0.0000000 0.0000000 33 34 35 36 37 38 39 40 1 0.0000000 0.1747265 -0.0937976 0.0000000 -1.2363597 -0.2676893 0.0000000 -1.2363597 2 0.0000000 -0.0560045 0.2850598 0.0000000 0.2158096 -0.1820205 0.0000000 0.2158096 3 0.3725547 0.0000000 0.0000000 0.3725547 0.0000000 0.0000000 -0.9818417 0.0000000 41 42 43 44 45 46 47 48 1 -0.2676893 0.0000000 -0.1472904 -0.3121914 0.0000000 -0.1472904 -0.3121914 0.0000000 2 -0.1820205 0.0000000 0.0919415 0.0964872 0.0000000 0.0919415 0.0964872 0.0000000 3 0.0000000 -0.9818417 0.0000000 0.0000000 0.3851547 0.0000000 0.0000000 0.3851547 49 50 51 52 53 54 55 56 1 0.5524559 0.2716520 0.0000000 0.5524559 0.2716520 0.0000000 0.0770984 -0.7468275 2 -0.2081697 0.1278481 0.0000000 -0.2081697 0.1278481 0.0000000 -0.0984315 0.1794976 3 0.0000000 0.0000000 0.4522157 0.0000000 0.0000000 0.4522157 0.0000000 0.0000000 57 58 59 60 1 0.0000000 0.0770984 -0.7468275 0.0000000 2 0.0000000 -0.0984315 0.1794976 0.0000000 3 0.4728746 0.0000000 0.0000000 0.4728746 Projecting out rotations and translations Force Constants (Second Derivatives of the Energy) in [a.u.] CX1 CY1 CZ1 CX2 CY2 CX1 0.7056612 CY1 0.0038355 0.7252362 CZ1 0.0000000 0.0000000 0.1578578 CX2 -0.2089131 0.0529043 0.0000000 0.7581085 CY2 0.1379255 -0.2647356 0.0000000 0.0559361 0.8218690 CZ2 0.0000000 0.0000000 -0.0665977 0.0000000 0.0000000 CX3 -0.0549674 0.0803897 0.0000000 -0.3780661 -0.0886146 CY3 0.0102138 0.0611319 0.0000000 0.0141725 -0.1539390 CZ3 0.0000000 0.0000000 0.0069935 0.0000000 0.0000000 CX4 0.0104121 0.0157795 0.0000000 -0.0159385 -0.0369867 CY4 0.0157795 -0.0839077 0.0000000 -0.1087475 0.0211322 CZ4 0.0000000 0.0000000 -0.0089492 0.0000000 0.0000000 CX5 -0.0159385 -0.1087475 0.0000000 -0.0766767 0.0271209 CY5 -0.0369867 0.0211322 0.0000000 0.0271209 -0.0082679 CZ5 0.0000000 0.0000000 0.0069287 0.0000000 0.0000000 CX6 -0.1550045 -0.0166323 0.0000000 0.0749292 -0.0059581 CY6 -0.0975967 -0.3190553 0.0000000 0.0531873 -0.0599676 CZ6 0.0000000 0.0000000 -0.0674572 0.0000000 0.0000000 CX7 -0.2373618 -0.0266661 0.0000000 -0.0443801 0.0065295 CY7 -0.0563210 -0.1235812 0.0000000 0.0318649 0.0065110 CZ7 0.0000000 0.0000000 -0.0633906 0.0000000 0.0000000 CX8 -0.0060751 -0.0003314 0.0000000 0.0101847 -0.0017133 CY8 0.0015483 -0.0002182 0.0000000 -0.0008403 -0.0064253 CZ8 0.0000000 0.0000000 -0.0009777 0.0000000 0.0000000 HX9 0.0128204 -0.0140200 0.0000000 -0.0015264 -0.0025682 HY9 0.0223570 -0.0148364 0.0000000 -0.0040937 -0.0036999 HZ9 0.0000000 0.0000000 0.0027776 0.0000000 0.0000000 HX10 -0.0040206 -0.0033560 0.0000000 -0.0136406 0.0284937 HY10 -0.0018075 0.0001672 0.0000000 -0.0112465 0.0089704 HZ10 0.0000000 0.0000000 0.0088463 0.0000000 0.0000000 HX11 0.0099548 0.0234429 0.0000000 -0.1066339 -0.1100899 HY11 -0.0134476 -0.0147473 0.0000000 -0.1102498 -0.3655261 HZ11 0.0000000 0.0000000 0.0024494 0.0000000 0.0000000 HX12 -0.0052602 0.0014787 0.0000000 -0.0005058 0.0005969 HY12 0.0000515 0.0012315 0.0000000 0.0008002 0.0010607 HZ12 0.0000000 0.0000000 0.0088030 0.0000000 0.0000000 CX13 -0.0482628 0.0214140 0.0000000 0.0029163 -0.0070755 CY13 0.0129735 0.0173558 0.0000000 -0.0071266 0.0010268 CZ13 0.0000000 0.0000000 0.0054694 0.0000000 0.0000000 CX14 0.0018195 0.0009350 0.0000000 -0.0017316 0.0014142 CY14 -0.0019679 0.0000910 0.0000000 0.0029772 -0.0006455 CZ14 0.0000000 0.0000000 -0.0000339 0.0000000 0.0000000 HX15 -0.0067031 -0.0319355 0.0000000 0.0017699 -0.0022823 HY15 0.0036681 -0.0025523 0.0000000 0.0024492 0.0015292 HZ15 0.0000000 0.0000000 0.0023975 0.0000000 0.0000000 HX16 0.0001721 0.0000843 0.0000000 0.0002702 -0.0017022 HY16 0.0000539 0.0001800 0.0000000 0.0001674 -0.0001620 HZ16 0.0000000 0.0000000 0.0000998 0.0000000 0.0000000 HX17 0.0001190 0.0001574 0.0000000 0.0000183 -0.0002315 HY17 -0.0000611 0.0000591 0.0000000 -0.0000053 0.0002045 HZ17 0.0000000 0.0000000 0.0001516 0.0000000 0.0000000 HX18 -0.0000436 0.0027700 0.0000000 -0.0003926 -0.0005007 HY18 0.0012620 -0.0033544 0.0000000 0.0009173 0.0007985 HZ18 0.0000000 0.0000000 0.0129313 0.0000000 0.0000000 HX19 -0.0000331 -0.0000074 0.0000000 0.0001895 -0.0002423 HY19 -0.0001176 -0.0000793 0.0000000 -0.0000343 0.0003777 HZ19 0.0000000 0.0000000 -0.0000819 0.0000000 0.0000000 HX20 0.0016248 -0.0014950 0.0000000 0.0000187 -0.0000515 HY20 -0.0013626 0.0004829 0.0000000 -0.0001532 -0.0001110 HZ20 0.0000000 0.0000000 -0.0082176 0.0000000 0.0000000 CZ2 CX3 CY3 CZ3 CX4 CZ2 0.1411994 CX3 0.0000000 0.7963427 CY3 0.0000000 -0.0663621 0.7842042 CZ3 -0.0624484 0.0000000 0.0000000 0.1413050 CX4 0.0000000 -0.1550045 -0.0975967 0.0000000 0.7056612 CY4 0.0000000 -0.0166323 -0.3190553 0.0000000 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0.0261789 -0.0009103 -0.0015277 56 -0.0495315 0.0497021 0.4604415 0.4610049 -0.1404508 0.1387252 -0.0034413 -0.0070044 57 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 58 0.1927875 0.1972507 0.0797155 -0.0797854 -0.0264713 -0.0261789 -0.0009103 0.0015277 59 0.0495315 0.0497021 0.4604415 -0.4610049 -0.1404508 -0.1387252 -0.0034413 0.0070044 60 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 57 58 59 60 1 -0.0005736 0.0075467 0.0011283 -0.0011414 2 0.0132337 0.0044755 -0.0004864 0.0005240 3 0.0000000 0.0000000 0.0000000 0.0000000 4 -0.0441348 0.0427415 -0.0000855 -0.0002464 5 -0.0913380 0.0920978 0.0000998 -0.0003483 6 0.0000000 0.0000000 0.0000000 0.0000000 7 0.1208106 -0.1210896 0.0008740 0.0012119 8 -0.1411842 0.1426336 -0.0010642 -0.0013903 9 0.0000000 0.0000000 0.0000000 0.0000000 10 -0.0005736 -0.0075467 0.0011283 0.0011414 11 0.0132337 -0.0044755 -0.0004864 -0.0005240 12 0.0000000 0.0000000 0.0000000 0.0000000 13 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0.0001842 -0.0006860 36 0.0000000 0.0000000 0.0000000 0.0000000 37 0.0032104 0.0030852 -0.1538495 0.1538404 38 0.0004799 0.0012441 -0.1733125 0.1732979 39 0.0000000 0.0000000 0.0000000 0.0000000 40 0.0032104 -0.0030852 -0.1538495 -0.1538404 41 0.0004799 -0.0012441 -0.1733125 -0.1732979 42 0.0000000 0.0000000 0.0000000 0.0000000 43 -0.0014795 0.0003503 0.0067907 -0.0068105 44 -0.0043439 0.0074913 0.0380477 -0.0381552 45 0.0000000 0.0000000 0.0000000 0.0000000 46 -0.0014795 -0.0003503 0.0067907 0.0068105 47 -0.0043439 -0.0074913 0.0380477 0.0381552 48 0.0000000 0.0000000 0.0000000 0.0000000 49 -0.0096193 0.0105473 0.4542123 0.4541890 50 -0.0030136 0.0030355 0.1375851 0.1375723 51 0.0000000 0.0000000 0.0000000 0.0000000 52 -0.0096193 -0.0105473 0.4542123 -0.4541890 53 -0.0030136 -0.0030355 0.1375851 -0.1375723 54 0.0000000 0.0000000 0.0000000 0.0000000 55 0.0011402 -0.0007335 0.0747527 0.0747503 56 0.0035684 -0.0011300 0.4623825 0.4623851 57 0.0000000 0.0000000 0.0000000 0.0000000 58 0.0011402 0.0007335 0.0747527 -0.0747503 59 0.0035684 0.0011300 0.4623825 -0.4623851 60 0.0000000 0.0000000 0.0000000 0.0000000 Low Vibration Wavenumber Nr [1/cm] 1 0.00 2 0.00 3 0.00 4 0.00 5 0.00 6 0.00 Vibration Wavenumber Nr [1/cm] 1 55.87 2 86.45 3 149.54 4 179.82 5 265.49 6 298.27 7 407.61 8 423.49 9 467.23 10 487.26 11 577.82 12 655.92 13 673.07 14 705.50 15 734.49 16 809.47 17 862.44 18 893.82 19 896.08 20 980.23 21 980.35 22 1018.14 23 1036.69 24 1072.82 25 1101.69 26 1105.66 27 1105.80 28 1109.66 29 1205.71 30 1263.31 31 1284.36 32 1295.80 33 1350.34 34 1398.08 35 1420.09 36 1427.48 37 1514.42 38 1565.42 39 1575.31 40 1640.85 41 1690.34 42 1738.80 43 1812.92 44 1813.86 45 3394.50 46 3395.23 47 3435.46 48 3435.51 49 3445.69 50 3449.19 51 3466.09 52 3469.04 53 3546.14 54 3546.16 FREQUENCIES * CALCULATION OF NORMAL MODES FOR KS-SCF Atomic Coordinates Nr Atom Charge X Y Z 1 C 6.00 2.676555196 0.445053706 0.000000000 2 C 6.00 0.924078993 2.483895633 0.000000000 3 C 6.00 -1.690889476 2.053616421 0.000000000 4 C 6.00 -2.676555196 -0.445053706 0.000000000 5 C 6.00 -0.924078993 -2.483895633 0.000000000 6 C 6.00 1.690889476 -2.053616421 0.000000000 7 C 6.00 5.450228391 1.009227716 0.000000000 8 C 6.00 -5.450228391 -1.009227716 0.000000000 9 H 1.00 2.989238583 -3.671322738 0.000000000 10 H 1.00 -2.989238583 3.671322738 0.000000000 11 H 1.00 1.644335652 4.431401802 0.000000000 12 H 1.00 -1.644335652 -4.431401802 0.000000000 13 C 6.00 7.342395576 -0.686494828 0.000000000 14 C 6.00 -7.342395576 0.686494828 0.000000000 15 H 1.00 5.916512796 3.036218972 0.000000000 16 H 1.00 -5.916512796 -3.036218972 0.000000000 17 H 1.00 -9.324413930 0.082721266 0.000000000 18 H 1.00 9.324413930 -0.082721266 0.000000000 19 H 1.00 -7.012025928 2.731625597 0.000000000 20 H 1.00 7.012025928 -2.731625597 0.000000000 Normal Modes 1 Au 2 Bg 3 Au 4 Bu 5 Ag Wavenumbers [cm-1] 55.87 86.45 149.54 179.82 265.49 Intensities [km/mol] 0.04 0.00 0.37 0.26 0.00 Intensities [relative] 0.04 0.00 0.38 0.27 0.00 CX1 -0.00000 -0.00000 -0.00000 -0.01051 0.02427 CY1 -0.00000 -0.00000 0.00000 -0.05679 -0.06723 CZ1 -0.04531 -0.05420 -0.01985 -0.00000 0.00000 CX2 -0.00000 0.00000 0.00000 -0.01361 0.05528 CY2 -0.00000 -0.00000 0.00000 -0.06201 -0.03570 CZ2 -0.05888 0.02637 -0.05461 -0.00000 0.00000 CX3 -0.00000 0.00000 -0.00000 -0.00644 0.03741 CY3 -0.00000 -0.00000 0.00000 -0.06098 0.04503 CZ3 -0.05494 0.08379 -0.06400 -0.00000 -0.00000 CX4 -0.00000 -0.00000 0.00000 -0.01051 -0.02427 CY4 -0.00000 0.00000 0.00000 -0.05679 0.06723 CZ4 -0.04531 0.05420 -0.01985 -0.00000 -0.00000 CX5 -0.00000 -0.00000 0.00000 -0.01361 -0.05528 CY5 -0.00000 -0.00000 0.00000 -0.06201 0.03570 CZ5 -0.05888 -0.02637 -0.05461 -0.00000 -0.00000 CX6 -0.00000 -0.00000 -0.00000 -0.00644 -0.03741 CY6 -0.00000 -0.00000 0.00000 -0.06098 -0.04503 CZ6 -0.05494 -0.08379 -0.06400 -0.00000 0.00000 CX7 -0.00000 0.00000 0.00000 -0.02873 0.02381 CY7 -0.00000 -0.00000 -0.00000 0.03061 -0.03045 CZ7 -0.00971 -0.08794 0.12574 0.00000 -0.00000 CX8 -0.00000 -0.00000 0.00000 -0.02873 -0.02381 CY8 -0.00000 0.00000 -0.00000 0.03061 0.03045 CZ8 -0.00971 0.08794 0.12574 0.00000 0.00000 HX9 -0.00000 -0.00000 -0.00000 -0.00239 -0.08126 HY9 -0.00000 -0.00000 0.00000 -0.05934 -0.08242 HZ9 -0.05850 -0.15745 -0.05598 -0.00000 0.00000 HX10 0.00000 0.00000 -0.00000 -0.00239 0.08126 HY10 -0.00000 0.00000 0.00000 -0.05934 0.08242 HZ10 -0.05850 0.15745 -0.05598 0.00000 0.00000 HX11 0.00000 0.00000 0.00000 -0.01381 0.10360 HY11 -0.00000 -0.00000 0.00000 -0.06246 -0.05340 HZ11 -0.06322 0.05266 -0.04123 0.00000 0.00000 HX12 -0.00000 -0.00000 0.00000 -0.01381 -0.10360 HY12 -0.00000 -0.00000 0.00000 -0.06246 0.05340 HZ12 -0.06322 -0.05266 -0.04123 -0.00000 -0.00000 CX13 -0.00000 -0.00000 -0.00000 0.05530 0.11186 CY13 -0.00000 -0.00000 -0.00000 0.12653 0.06659 CZ13 0.15107 0.09310 -0.00020 0.00000 0.00000 CX14 -0.00000 -0.00000 -0.00000 0.05530 -0.11186 CY14 -0.00000 0.00000 -0.00000 0.12653 -0.06659 CZ14 0.15107 -0.09310 -0.00020 -0.00000 0.00000 HX15 -0.00000 0.00000 0.00000 -0.11852 -0.04834 HY15 -0.00000 -0.00000 -0.00000 0.05135 -0.01329 HZ15 -0.10862 -0.25069 0.36151 0.00000 -0.00000 HX16 -0.00000 -0.00000 0.00000 -0.11852 0.04834 HY16 -0.00000 0.00000 -0.00000 0.05135 0.01329 HZ16 -0.10862 0.25069 0.36151 0.00000 0.00000 HX17 -0.00000 -0.00000 -0.00000 0.02368 -0.07681 HY17 -0.00000 0.00000 -0.00000 0.23090 -0.18395 HZ17 0.17454 -0.06272 0.14107 0.00000 0.00000 HX18 -0.00000 -0.00000 -0.00000 0.02368 0.07681 HY18 -0.00000 -0.00000 -0.00000 0.23090 0.18395 HZ18 0.17454 0.06272 0.14107 0.00000 -0.00000 HX19 -0.00000 -0.00000 -0.00000 0.15851 -0.22703 HY19 -0.00000 0.00000 -0.00000 0.10940 -0.04698 HZ19 0.26750 -0.28162 -0.25140 -0.00000 -0.00000 HX20 -0.00000 -0.00000 -0.00000 0.15851 0.22703 HY20 -0.00000 -0.00000 -0.00000 0.10940 0.04698 HZ20 0.26750 0.28162 -0.25140 -0.00000 0.00000 6 Bg 7 Ag 8 Au 9 Au 10 Bu Wavenumbers [cm-1] 298.27 407.61 423.49 467.23 487.26 Intensities [km/mol] 0.00 0.00 0.11 5.84 1.93 Intensities [relative] 0.00 0.00 0.11 5.95 1.97 CX1 -0.00000 0.06084 -0.00000 0.00000 -0.03329 CY1 0.00000 0.06237 0.00000 0.00000 0.02297 CZ1 0.11854 -0.00000 -0.01100 0.13155 -0.00000 CX2 -0.00000 -0.02390 -0.00000 -0.00000 -0.04782 CY2 0.00000 0.00282 0.00000 -0.00000 0.04168 CZ2 0.07800 0.00000 -0.12074 -0.06234 0.00000 CX3 0.00000 -0.02930 -0.00000 -0.00000 -0.05695 CY3 -0.00000 -0.07028 -0.00000 -0.00000 0.04280 CZ3 -0.06407 -0.00000 0.12501 -0.04037 -0.00000 CX4 0.00000 -0.06084 -0.00000 -0.00000 -0.03329 CY4 -0.00000 -0.06237 -0.00000 -0.00000 0.02297 CZ4 -0.11854 -0.00000 -0.01100 0.13155 -0.00000 CX5 0.00000 0.02390 -0.00000 -0.00000 -0.04782 CY5 -0.00000 -0.00282 0.00000 -0.00000 0.04168 CZ5 -0.07800 0.00000 -0.12074 -0.06234 0.00000 CX6 0.00000 0.02930 0.00000 -0.00000 -0.05695 CY6 0.00000 0.07028 0.00000 0.00000 0.04280 CZ6 0.06407 -0.00000 0.12501 -0.04037 -0.00000 CX7 -0.00000 0.11039 0.00000 0.00000 0.01409 CY7 -0.00000 -0.00250 -0.00000 -0.00000 -0.09743 CZ7 -0.03522 0.00000 0.00266 0.04379 0.00000 CX8 0.00000 -0.11039 -0.00000 -0.00000 0.01409 CY8 -0.00000 0.00250 -0.00000 -0.00000 -0.09743 CZ8 0.03522 -0.00000 0.00266 0.04379 -0.00000 HX9 0.00000 0.03367 -0.00000 0.00000 -0.05512 HY9 0.00000 0.07282 0.00000 0.00000 0.04438 HZ9 0.08322 -0.00000 0.28105 -0.18971 -0.00000 HX10 -0.00000 -0.03367 -0.00000 -0.00000 -0.05512 HY10 -0.00000 -0.07282 -0.00000 -0.00000 0.04438 HZ10 -0.08322 -0.00000 0.28105 -0.18971 -0.00000 HX11 -0.00000 -0.11468 -0.00000 -0.00000 -0.05410 HY11 0.00000 0.03790 0.00000 0.00000 0.04575 HZ11 0.11906 0.00000 -0.23209 -0.22705 0.00000 HX12 0.00000 0.11468 0.00000 0.00000 -0.05410 HY12 -0.00000 -0.03790 0.00000 -0.00000 0.04575 HZ12 -0.11906 0.00000 -0.23209 -0.22705 0.00000 CX13 -0.00000 0.09059 0.00000 0.00000 0.10292 CY13 -0.00000 -0.03925 -0.00000 0.00000 -0.01755 CZ13 -0.02069 -0.00000 -0.00098 -0.01839 -0.00000 CX14 0.00000 -0.09059 -0.00000 0.00000 0.10292 CY14 0.00000 0.03925 0.00000 0.00000 -0.01755 CZ14 0.02069 0.00000 -0.00098 -0.01839 0.00000 HX15 0.00000 0.16281 0.00000 -0.00000 0.02975 HY15 -0.00000 -0.01260 -0.00000 -0.00000 -0.09910 HZ15 -0.25997 0.00000 0.01477 -0.13632 -0.00000 HX16 0.00000 -0.16281 -0.00000 -0.00000 0.02975 HY16 -0.00000 0.01260 -0.00000 -0.00000 -0.09910 HZ16 0.25997 0.00000 0.01477 -0.13632 0.00000 HX17 0.00000 -0.10066 -0.00000 -0.00000 0.05535 HY17 0.00000 0.06802 0.00000 0.00000 0.14558 HZ17 0.23554 0.00000 0.02568 -0.25489 0.00000 HX18 -0.00000 0.10066 0.00000 0.00000 0.05535 HY18 -0.00000 -0.06802 -0.00000 0.00000 0.14558 HZ18 -0.23554 -0.00000 0.02568 -0.25489 -0.00000 HX19 0.00000 -0.06642 0.00000 0.00000 0.27493 HY19 0.00000 0.03621 0.00000 0.00000 -0.04693 HZ19 -0.20773 -0.00000 -0.02935 0.16169 -0.00000 HX20 -0.00000 0.06642 0.00000 0.00000 0.27493 HY20 -0.00000 -0.03621 -0.00000 0.00000 -0.04693 HZ20 0.20773 0.00000 -0.02935 0.16169 0.00000 11 Ag 12 Bg 13 Ag 14 Au 15 Bu Wavenumbers [cm-1] 577.82 655.92 673.07 705.50 734.49 Intensities [km/mol] 0.00 0.00 0.00 0.43 4.32 Intensities [relative] 0.00 0.00 0.00 0.44 4.41 CX1 0.06917 -0.00000 0.00009 0.00000 0.01002 CY1 -0.03780 -0.00000 0.04027 0.00000 0.00134 CZ1 -0.00000 0.02624 -0.00000 0.06971 0.00000 CX2 0.03825 0.00000 0.09853 0.00000 -0.07518 CY2 -0.07914 -0.00000 0.08870 0.00000 -0.03810 CZ2 -0.00000 -0.08217 -0.00000 0.01299 -0.00000 CX3 0.01317 0.00000 0.12262 0.00000 -0.07366 CY3 0.01367 -0.00000 -0.06199 0.00000 -0.01388 CZ3 0.00000 0.07895 0.00000 0.01665 0.00000 CX4 -0.06917 0.00000 -0.00009 -0.00000 0.01002 CY4 0.03780 0.00000 -0.04027 -0.00000 0.00134 CZ4 0.00000 -0.02624 -0.00000 0.06971 0.00000 CX5 -0.03825 0.00000 -0.09853 0.00000 -0.07518 CY5 0.07914 0.00000 -0.08870 0.00000 -0.03810 CZ5 -0.00000 0.08217 0.00000 0.01299 0.00000 CX6 -0.01317 0.00000 -0.12262 0.00000 -0.07366 CY6 -0.01367 -0.00000 0.06199 0.00000 -0.01388 CZ6 0.00000 -0.07895 -0.00000 0.01665 -0.00000 CX7 0.05568 -0.00000 0.00409 -0.00000 0.10236 CY7 0.10218 0.00000 0.02065 -0.00000 0.07186 CZ7 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CZ14 0.00000 0.01600 0.00000 0.01372 0.00000 HX15 0.02929 -0.00000 0.00002 0.00000 0.10459 HY15 0.10810 -0.00000 0.02158 -0.00000 0.07567 HZ15 -0.00000 -0.13005 -0.00000 0.14857 -0.00000 HX16 -0.02929 -0.00000 -0.00002 -0.00000 0.10459 HY16 -0.10810 0.00000 -0.02158 -0.00000 0.07567 HZ16 0.00000 0.13005 0.00000 0.14857 0.00000 HX17 -0.02656 -0.00000 -0.00007 -0.00000 0.11327 HY17 0.19252 0.00000 0.01357 -0.00000 -0.20715 HZ17 0.00000 0.35764 0.00000 0.35746 0.00000 HX18 0.02656 -0.00000 0.00007 -0.00000 0.11327 HY18 -0.19252 0.00000 -0.01357 0.00000 -0.20715 HZ18 -0.00000 -0.35764 -0.00000 0.35746 -0.00000 HX19 0.25378 -0.00000 0.04468 0.00000 -0.14855 HY19 -0.04887 0.00000 -0.02104 -0.00000 0.02401 HZ19 -0.00000 -0.20624 -0.00000 -0.20677 -0.00000 HX20 -0.25378 0.00000 -0.04468 0.00000 -0.14855 HY20 0.04887 0.00000 0.02104 -0.00000 0.02401 HZ20 0.00000 0.20624 0.00000 -0.20677 0.00000 16 Bg 17 Ag 18 Bg 19 Au 20 Bg Wavenumbers [cm-1] 809.47 862.44 893.82 896.08 980.23 Intensities [km/mol] 0.00 0.00 0.00 26.36 0.00 Intensities [relative] 0.00 0.00 0.00 26.88 0.00 CX1 0.00000 -0.03632 -0.00000 0.00000 0.00000 CY1 -0.00000 -0.00755 -0.00000 -0.00000 -0.00000 CZ1 0.14281 0.00000 0.00091 0.09587 0.00354 CX2 0.00000 0.00203 0.00000 -0.00000 -0.00000 CY2 -0.00000 0.11624 -0.00000 0.00000 0.00000 CZ2 -0.05821 0.00000 0.06449 -0.05670 0.00032 CX3 -0.00000 -0.03386 -0.00000 0.00000 0.00000 CY3 -0.00000 0.11759 0.00000 0.00000 0.00000 CZ3 0.05755 0.00000 0.06945 -0.06184 -0.00115 CX4 -0.00000 0.03632 0.00000 -0.00000 -0.00000 CY4 -0.00000 0.00755 0.00000 -0.00000 -0.00000 CZ4 -0.14281 -0.00000 -0.00091 0.09587 -0.00354 CX5 -0.00000 -0.00203 0.00000 -0.00000 -0.00000 CY5 -0.00000 -0.11624 -0.00000 -0.00000 0.00000 CZ5 0.05821 0.00000 -0.06449 -0.05670 -0.00032 CX6 -0.00000 0.03386 -0.00000 0.00000 0.00000 CY6 0.00000 -0.11759 0.00000 -0.00000 0.00000 CZ6 -0.05755 0.00000 -0.06945 -0.06184 0.00115 CX7 0.00000 0.05172 -0.00000 0.00000 -0.00000 CY7 0.00000 0.03707 -0.00000 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0.00000 CZ14 -0.00602 0.00000 -0.00152 0.00114 -0.10284 HX15 0.00000 0.05403 -0.00000 0.00000 0.00000 HY15 0.00000 0.04018 0.00000 -0.00000 -0.00000 HZ15 0.08765 0.00000 -0.00083 0.02834 0.01906 HX16 -0.00000 -0.05403 0.00000 -0.00000 -0.00000 HY16 0.00000 -0.04018 0.00000 -0.00000 -0.00000 HZ16 -0.08765 0.00000 0.00083 0.02834 -0.01906 HX17 0.00000 -0.08221 -0.00000 0.00000 0.00000 HY17 -0.00000 0.15100 0.00000 -0.00000 -0.00000 HZ17 -0.22375 -0.00000 0.01736 0.14352 0.41778 HX18 0.00000 0.08221 -0.00000 0.00000 0.00000 HY18 -0.00000 -0.15100 0.00000 -0.00000 -0.00000 HZ18 0.22375 -0.00000 -0.01736 0.14352 -0.41778 HX19 -0.00000 0.09944 0.00000 -0.00000 -0.00000 HY19 0.00000 -0.01980 -0.00000 0.00000 0.00000 HZ19 0.11342 -0.00000 -0.01160 -0.05586 0.42344 HX20 -0.00000 -0.09944 0.00000 -0.00000 -0.00000 HY20 0.00000 0.01980 0.00000 0.00000 0.00000 HZ20 -0.11342 0.00000 0.01160 -0.05586 -0.42344 21 Au 22 Bg 23 Au 24 Bu 25 Bu Wavenumbers [cm-1] 980.35 1018.14 1036.69 1072.82 1101.69 Intensities [km/mol] 35.89 0.00 0.01 0.66 8.90 Intensities [relative] 36.60 0.00 0.01 0.67 9.08 CX1 0.00000 0.00000 -0.00000 -0.02660 0.02344 CY1 -0.00000 -0.00000 0.00000 -0.01029 0.04632 CZ1 -0.00490 0.01777 0.00044 -0.00000 0.00000 CX2 -0.00000 -0.00000 -0.00000 0.00131 -0.01945 CY2 0.00000 0.00000 0.00000 0.12464 -0.01586 CZ2 -0.00011 -0.06648 -0.07511 0.00000 0.00000 CX3 0.00000 0.00000 0.00000 0.03466 0.00679 CY3 0.00000 -0.00000 -0.00000 -0.10825 -0.05265 CZ3 0.00347 0.06515 0.07385 -0.00000 -0.00000 CX4 -0.00000 -0.00000 0.00000 -0.02660 0.02344 CY4 -0.00000 -0.00000 0.00000 -0.01029 0.04632 CZ4 -0.00490 -0.01777 0.00044 0.00000 0.00000 CX5 -0.00000 -0.00000 -0.00000 0.00131 -0.01945 CY5 0.00000 0.00000 0.00000 0.12464 -0.01586 CZ5 -0.00011 0.06648 -0.07511 -0.00000 0.00000 CX6 0.00000 0.00000 0.00000 0.03466 0.00679 CY6 0.00000 -0.00000 -0.00000 -0.10825 -0.05265 CZ6 0.00347 -0.06515 0.07385 -0.00000 -0.00000 CX7 -0.00000 0.00000 0.00000 -0.00219 0.02776 CY7 -0.00000 0.00000 0.00000 -0.00474 0.04565 CZ7 0.03672 -0.00992 -0.00043 0.00000 -0.00000 CX8 -0.00000 -0.00000 0.00000 -0.00219 0.02776 CY8 -0.00000 -0.00000 0.00000 -0.00474 0.04565 CZ8 0.03672 0.00992 -0.00043 0.00000 -0.00000 HX9 -0.00000 -0.00000 -0.00000 -0.11757 -0.00035 HY9 -0.00000 -0.00000 -0.00000 -0.23685 -0.06583 HZ9 -0.01885 0.43068 -0.41881 0.00000 0.00000 HX10 0.00000 0.00000 -0.00000 -0.11757 -0.00035 HY10 0.00000 -0.00000 -0.00000 -0.23685 -0.06583 HZ10 -0.01885 -0.43068 -0.41881 0.00000 0.00000 HX11 -0.00000 -0.00000 -0.00000 -0.14842 -0.17923 HY11 0.00000 0.00000 0.00000 0.18626 0.04058 HZ11 0.00436 0.44783 0.43358 -0.00000 -0.00000 HX12 0.00000 -0.00000 -0.00000 -0.14842 -0.17923 HY12 -0.00000 0.00000 0.00000 0.18626 0.04058 HZ12 0.00436 -0.44783 0.43358 0.00000 -0.00000 CX13 0.00000 -0.00000 -0.00000 0.01947 -0.05842 CY13 0.00000 -0.00000 -0.00000 0.00778 -0.03784 CZ13 -0.10283 0.00197 0.00232 0.00000 0.00000 CX14 0.00000 0.00000 -0.00000 0.01947 -0.05842 CY14 0.00000 0.00000 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1109.66 1205.71 1263.31 Intensities [km/mol] 13.40 0.00 0.00 1.40 0.00 Intensities [relative] 13.67 0.00 0.00 1.43 0.00 CX1 -0.00000 0.00000 -0.05319 -0.04424 -0.07054 CY1 -0.00000 0.00000 -0.01866 0.02966 -0.00406 CZ1 -0.00091 -0.00190 0.00000 -0.00000 0.00000 CX2 0.00000 -0.00000 -0.02779 -0.04688 0.02208 CY2 0.00000 -0.00000 -0.01967 -0.02649 -0.03824 CZ2 -0.00302 -0.00250 -0.00000 0.00000 -0.00000 CX3 -0.00000 0.00000 0.01809 0.07150 -0.00549 CY3 0.00000 -0.00000 -0.03975 -0.01802 -0.03079 CZ3 0.00321 -0.00220 0.00000 -0.00000 0.00000 CX4 -0.00000 0.00000 0.05319 -0.04424 0.07054 CY4 -0.00000 0.00000 0.01866 0.02966 0.00406 CZ4 -0.00091 0.00190 -0.00000 0.00000 0.00000 CX5 0.00000 0.00000 0.02779 -0.04688 -0.02208 CY5 -0.00000 -0.00000 0.01967 -0.02649 0.03824 CZ5 -0.00302 0.00250 0.00000 -0.00000 -0.00000 CX6 -0.00000 -0.00000 -0.01809 0.07150 0.00549 CY6 0.00000 -0.00000 0.03975 -0.01802 0.03079 CZ6 0.00321 0.00220 -0.00000 -0.00000 0.00000 CX7 -0.00000 0.00000 -0.02378 -0.00798 0.02266 CY7 -0.00000 0.00000 -0.04363 -0.00669 0.02662 CZ7 -0.05808 -0.05857 -0.00000 0.00000 0.00000 CX8 -0.00000 0.00000 0.02378 -0.00798 -0.02266 CY8 -0.00000 0.00000 0.04363 -0.00669 -0.02662 CZ8 -0.05808 0.05857 -0.00000 0.00000 -0.00000 HX9 0.00000 -0.00000 0.02523 0.40727 0.29323 HY9 0.00000 -0.00000 0.08231 0.24454 0.26738 HZ9 0.00274 0.01678 0.00000 -0.00000 0.00000 HX10 0.00000 -0.00000 -0.02523 0.40727 -0.29323 HY10 0.00000 -0.00000 -0.08231 0.24454 -0.26738 HZ10 0.00274 -0.01678 -0.00000 0.00000 0.00000 HX11 0.00000 -0.00000 -0.05794 -0.33034 0.41832 HY11 -0.00000 -0.00000 -0.01292 0.06939 -0.18969 HZ11 0.00499 0.02531 0.00000 -0.00000 0.00000 HX12 0.00000 -0.00000 0.05794 -0.33034 -0.41832 HY12 -0.00000 0.00000 0.01292 0.06939 0.18969 HZ12 0.00499 -0.02531 -0.00000 0.00000 -0.00000 CX13 0.00000 -0.00000 0.07145 0.02175 0.00208 CY13 0.00000 -0.00000 0.03480 0.00314 -0.00853 CZ13 0.00411 0.00419 -0.00000 0.00000 -0.00000 CX14 0.00000 -0.00000 -0.07145 0.02175 -0.00208 CY14 0.00000 -0.00000 -0.03480 0.00314 0.00853 CZ14 0.00411 -0.00419 -0.00000 -0.00000 0.00000 HX15 -0.00000 0.00000 -0.27167 -0.02660 0.11800 HY15 0.00000 -0.00000 0.01311 -0.00121 0.00936 HZ15 0.55121 0.55080 0.00000 0.00000 -0.00000 HX16 -0.00000 0.00000 0.27167 -0.02660 -0.11800 HY16 0.00000 -0.00000 -0.01311 -0.00121 -0.00936 HZ16 0.55121 -0.55080 0.00000 -0.00000 0.00000 HX17 0.00000 -0.00000 -0.18425 0.05606 -0.00403 HY17 -0.00000 0.00000 0.32927 -0.10463 0.00908 HZ17 -0.22498 0.22411 0.00000 -0.00000 0.00000 HX18 0.00000 -0.00000 0.18425 0.05606 0.00403 HY18 -0.00000 0.00000 -0.32927 -0.10463 -0.00908 HZ18 -0.22498 -0.22411 0.00000 -0.00000 0.00000 HX19 -0.00000 0.00000 0.28586 -0.03673 -0.05727 HY19 0.00000 -0.00000 -0.08926 0.01116 0.01872 HZ19 0.31772 -0.31665 0.00000 0.00000 -0.00000 HX20 -0.00000 0.00000 -0.28586 -0.03673 0.05727 HY20 0.00000 -0.00000 0.08926 0.01116 -0.01872 HZ20 0.31772 0.31665 0.00000 0.00000 -0.00000 31 Bu 32 Ag 33 Bu 34 Ag 35 Bu Wavenumbers [cm-1] 1284.36 1295.80 1350.34 1398.08 1420.09 Intensities [km/mol] 0.09 0.00 9.43 0.00 8.30 Intensities [relative] 0.10 0.00 9.62 0.00 8.47 CX1 0.12898 0.12540 0.03698 0.01124 0.01053 CY1 -0.04243 -0.00254 0.12378 0.07469 -0.02053 CZ1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 CX2 -0.05066 0.05769 0.08065 -0.00989 -0.02984 CY2 0.00137 0.03640 -0.05366 0.00514 -0.00022 CZ2 0.00000 -0.00000 -0.00000 0.00000 0.00000 CX3 0.01988 -0.07020 -0.06522 -0.03310 0.02397 CY3 0.05498 -0.00431 -0.04561 -0.01014 0.01660 CZ3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 CX4 0.12898 -0.12540 0.03698 -0.01124 0.01053 CY4 -0.04243 0.00254 0.12378 -0.07469 -0.02053 CZ4 0.00000 -0.00000 -0.00000 0.00000 0.00000 CX5 -0.05066 -0.05769 0.08065 0.00989 -0.02984 CY5 0.00137 -0.03640 -0.05366 -0.00514 -0.00022 CZ5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 CX6 0.01988 0.07020 -0.06522 0.03310 0.02397 CY6 0.05498 0.00431 -0.04561 0.01014 0.01660 CZ6 -0.00000 0.00000 0.00000 -0.00000 -0.00000 CX7 -0.01635 -0.02967 -0.03347 -0.02811 -0.01075 CY7 -0.02807 -0.04409 -0.04685 -0.05554 -0.06118 CZ7 0.00000 -0.00000 -0.00000 0.00000 0.00000 CX8 -0.01635 0.02967 -0.03347 0.02811 -0.01075 CY8 -0.02807 0.04409 -0.04685 0.05554 -0.06118 CZ8 0.00000 -0.00000 -0.00000 0.00000 0.00000 HX9 -0.11972 0.24724 -0.05668 -0.24118 -0.02582 HY9 -0.05858 0.13538 -0.04130 -0.21590 -0.02469 HZ9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 HX10 -0.11972 -0.24724 -0.05668 0.24118 -0.02582 HY10 -0.05858 -0.13538 -0.04130 0.21590 -0.02469 HZ10 0.00000 -0.00000 -0.00000 0.00000 0.00000 HX11 -0.32738 0.12591 -0.17044 0.31839 0.00744 HY11 0.10704 0.02473 0.03807 -0.11639 -0.01604 HZ11 -0.00000 0.00000 0.00000 -0.00000 -0.00000 HX12 -0.32738 -0.12591 -0.17044 -0.31839 0.00744 HY12 0.10704 -0.02473 0.03807 0.11639 -0.01604 HZ12 0.00000 -0.00000 -0.00000 0.00000 0.00000 CX13 -0.01973 -0.01501 0.01162 0.00682 -0.01069 CY13 0.00352 0.01654 0.02638 0.04760 0.07077 CZ13 0.00000 -0.00000 -0.00000 0.00000 0.00000 CX14 -0.01973 0.01501 0.01162 -0.00682 -0.01069 CY14 0.00352 -0.01654 0.02638 -0.04760 0.07077 CZ14 -0.00000 0.00000 0.00000 -0.00000 -0.00000 HX15 -0.20987 -0.22247 -0.04688 0.24320 0.49053 HY15 0.00890 -0.00826 -0.04883 -0.12376 -0.18538 HZ15 -0.00000 -0.00000 -0.00000 0.00000 0.00000 HX16 -0.20987 0.22247 -0.04688 -0.24320 0.49053 HY16 0.00890 0.00826 -0.04883 0.12376 -0.18538 HZ16 -0.00000 0.00000 0.00000 -0.00000 -0.00000 HX17 -0.04084 0.01573 0.03169 -0.02078 -0.00996 HY17 0.05981 -0.00347 -0.04628 0.01214 0.03878 HZ17 -0.00000 0.00000 0.00000 -0.00000 -0.00000 HX18 -0.04084 -0.01573 0.03169 0.02078 -0.00996 HY18 0.05981 0.00347 -0.04628 -0.01214 0.03878 HZ18 -0.00000 0.00000 0.00000 -0.00000 -0.00000 HX19 -0.04255 0.08877 -0.12175 0.19117 -0.26228 HY19 0.00943 -0.03146 0.05019 -0.08538 0.12241 HZ19 0.00000 -0.00000 -0.00000 0.00000 0.00000 HX20 -0.04255 -0.08877 -0.12175 -0.19117 -0.26228 HY20 0.00943 0.03146 0.05019 0.08538 0.12241 HZ20 0.00000 -0.00000 -0.00000 0.00000 0.00000 36 Ag 37 Bu 38 Ag 39 Bu 40 Bu Wavenumbers [cm-1] 1427.48 1514.42 1565.42 1575.31 1640.85 Intensities [km/mol] 0.00 18.60 0.00 0.59 15.07 Intensities [relative] 0.00 18.96 0.00 0.60 15.37 CX1 0.00083 -0.00403 0.02710 -0.01966 0.10133 CY1 -0.05096 0.08443 0.01907 0.03834 0.02639 CZ1 -0.00000 -0.00000 0.00000 0.00000 0.00000 CX2 0.01866 -0.07837 0.02435 -0.03374 -0.07432 CY2 -0.01051 -0.04354 -0.01109 -0.00082 0.04958 CZ2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 CX3 0.01655 0.09895 -0.00327 0.02273 -0.04254 CY3 0.01330 0.01058 0.01484 -0.01982 -0.07306 CZ3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 CX4 -0.00083 -0.00403 -0.02710 -0.01966 0.10133 CY4 0.05096 0.08443 -0.01907 0.03834 0.02639 CZ4 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 CX5 -0.01866 -0.07837 -0.02435 -0.03374 -0.07432 CY5 0.01051 -0.04354 0.01109 -0.00082 0.04958 CZ5 -0.00000 -0.00000 0.00000 0.00000 -0.00000 CX6 -0.01655 0.09895 0.00327 0.02273 -0.04254 CY6 -0.01330 0.01058 -0.01484 -0.01982 -0.07306 CZ6 0.00000 -0.00000 0.00000 0.00000 0.00000 CX7 0.00176 -0.04336 -0.08523 0.06888 -0.02090 CY7 -0.04213 0.00065 0.02436 -0.02802 -0.01341 CZ7 0.00000 0.00000 -0.00000 -0.00000 -0.00000 CX8 -0.00176 -0.04336 0.08523 0.06888 -0.02090 CY8 0.04213 0.00065 -0.02436 -0.02802 -0.01341 CZ8 0.00000 0.00000 -0.00000 -0.00000 -0.00000 HX9 0.19450 -0.19575 0.02868 0.03246 0.23686 HY9 0.15902 -0.24423 0.00167 -0.02000 0.14021 HZ9 -0.00000 -0.00000 0.00000 0.00000 0.00000 HX10 -0.19450 -0.19575 -0.02868 0.03246 0.23686 HY10 -0.15902 -0.24423 -0.00167 -0.02000 0.14021 HZ10 -0.00000 0.00000 -0.00000 -0.00000 0.00000 HX11 -0.24973 0.14088 -0.04384 0.11462 0.28755 HY11 0.08831 -0.14086 0.01427 -0.05982 -0.07610 HZ11 -0.00000 -0.00000 0.00000 0.00000 0.00000 HX12 0.24973 0.14088 0.04384 0.11462 0.28755 HY12 -0.08831 -0.14086 -0.01427 -0.05982 -0.07610 HZ12 0.00000 0.00000 -0.00000 -0.00000 -0.00000 CX13 -0.01563 0.02135 0.00081 0.00861 -0.01145 CY13 0.05823 -0.00689 0.01971 -0.02346 0.01286 CZ13 0.00000 0.00000 -0.00000 -0.00000 -0.00000 CX14 0.01563 0.02135 -0.00081 0.00861 -0.01145 CY14 -0.05823 -0.00689 -0.01971 -0.02346 0.01286 CZ14 0.00000 -0.00000 0.00000 0.00000 0.00000 HX15 0.42789 -0.03322 0.17927 -0.21491 -0.02202 HY15 -0.14750 0.00103 -0.03304 0.03443 -0.01673 HZ15 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 HX16 -0.42789 -0.03322 -0.17927 -0.21491 -0.02202 HY16 0.14750 0.00103 0.03304 0.03443 -0.01673 HZ16 0.00000 -0.00000 0.00000 0.00000 0.00000 HX17 0.01755 0.06545 -0.14755 -0.13014 0.01491 HY17 -0.03837 -0.13207 0.42721 0.40253 -0.07841 HZ17 -0.00000 -0.00000 0.00000 0.00000 0.00000 HX18 -0.01755 0.06545 0.14755 -0.13014 0.01491 HY18 0.03837 -0.13207 -0.42721 0.40253 -0.07841 HZ18 -0.00000 -0.00000 0.00000 0.00000 0.00000 HX19 0.20082 0.08785 -0.36132 -0.36004 0.05330 HY19 -0.09756 -0.02297 0.04916 0.04534 0.00300 HZ19 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 HX20 -0.20082 0.08785 0.36132 -0.36004 0.05330 HY20 0.09756 -0.02297 -0.04916 0.04534 0.00300 HZ20 0.00000 0.00000 -0.00000 -0.00000 -0.00000 41 Ag 42 Ag 43 Ag 44 Bu 45 Bu Wavenumbers [cm-1] 1690.34 1738.80 1812.92 1813.86 3394.50 Intensities [km/mol] 0.00 0.00 0.00 1.48 98.06 Intensities [relative] 0.00 0.00 0.00 1.51 100.00 CX1 -0.01509 -0.08033 -0.00939 -0.02492 -0.00005 CY1 0.13334 -0.00750 0.03147 0.01442 -0.00018 CZ1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 CX2 0.05531 0.12374 -0.01829 -0.00537 -0.00008 CY2 -0.07415 -0.01393 -0.01065 -0.00475 -0.00078 CZ2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 CX3 0.02642 -0.11096 0.02246 0.01023 -0.00083 CY3 0.08924 -0.04635 0.02294 0.00006 0.00119 CZ3 -0.00000 0.00000 0.00000 -0.00000 0.00000 CX4 0.01509 0.08033 0.00939 -0.02492 -0.00005 CY4 -0.13334 0.00750 -0.03147 0.01442 -0.00018 CZ4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 CX5 -0.05531 -0.12374 0.01829 -0.00537 -0.00008 CY5 0.07415 0.01393 0.01065 -0.00475 -0.00078 CZ5 0.00000 0.00000 0.00000 0.00000 -0.00000 CX6 -0.02642 0.11096 -0.02246 0.01023 -0.00083 CY6 -0.08924 0.04635 -0.02294 0.00006 0.00119 CZ6 -0.00000 0.00000 0.00000 -0.00000 0.00000 CX7 -0.01436 0.02388 0.10866 0.11355 -0.00769 CY7 -0.00339 -0.00530 -0.07162 -0.07105 -0.01000 CZ7 0.00000 0.00000 -0.00000 0.00000 -0.00000 CX8 0.01436 -0.02388 -0.10866 0.11355 -0.00769 CY8 0.00339 0.00530 0.07162 -0.07105 -0.01000 CZ8 -0.00000 0.00000 -0.00000 0.00000 -0.00000 HX9 0.14276 -0.09228 0.01652 -0.02009 0.00835 HY9 0.03403 -0.12662 0.00681 -0.02798 -0.01117 HZ9 0.00000 -0.00000 -0.00000 -0.00000 0.00000 HX10 -0.14276 0.09228 -0.01652 -0.02009 0.00835 HY10 -0.03403 0.12662 -0.00681 -0.02798 -0.01117 HZ10 0.00000 -0.00000 -0.00000 0.00000 -0.00000 HX11 -0.13390 -0.13446 0.00376 0.00613 0.00297 HY11 -0.01457 0.08830 -0.02263 -0.01133 0.00896 HZ11 0.00000 -0.00000 0.00000 -0.00000 0.00000 HX12 0.13390 0.13446 -0.00376 0.00613 0.00297 HY12 0.01457 -0.08830 0.02263 -0.01133 0.00896 HZ12 -0.00000 0.00000 -0.00000 0.00000 0.00000 CX13 0.02519 -0.01061 -0.09227 -0.09402 0.03571 CY13 -0.01782 0.00735 0.07665 0.07746 -0.03031 CZ13 -0.00000 0.00000 -0.00000 0.00000 -0.00000 CX14 -0.02519 0.01061 0.09227 -0.09402 0.03571 CY14 0.01782 -0.00735 -0.07665 0.07746 -0.03031 CZ14 0.00000 -0.00000 0.00000 -0.00000 0.00000 HX15 -0.07399 -0.02360 -0.14239 -0.13853 0.03663 HY15 0.01270 0.00493 -0.03077 -0.02992 0.16395 HZ15 -0.00000 -0.00000 -0.00000 0.00000 0.00000 HX16 0.07399 0.02360 0.14239 -0.13853 0.03663 HY16 -0.01270 -0.00493 0.03077 -0.02992 0.16395 HZ16 0.00000 -0.00000 0.00000 -0.00000 0.00000 HX17 0.00232 0.00420 0.03607 -0.03772 -0.44995 HY17 -0.07961 0.01819 0.17206 -0.17255 -0.14277 HZ17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 HX18 -0.00232 -0.00420 -0.03607 -0.03772 -0.44995 HY18 0.07961 -0.01819 -0.17206 -0.17255 -0.14277 HZ18 0.00000 -0.00000 0.00000 -0.00000 0.00000 HX19 0.10347 -0.03047 -0.19203 0.19647 0.07940 HY19 -0.00158 -0.00253 -0.04934 0.04951 0.45862 HZ19 -0.00000 -0.00000 -0.00000 0.00000 0.00000 HX20 -0.10347 0.03047 0.19203 0.19647 0.07940 HY20 0.00158 0.00253 0.04934 0.04951 0.45862 HZ20 -0.00000 0.00000 -0.00000 0.00000 0.00000 46 Ag 47 Bu 48 Ag 49 Bu 50 Ag Wavenumbers [cm-1] 3395.23 3435.46 3435.51 3445.69 3449.19 Intensities [km/mol] 0.00 4.39 0.00 0.83 0.00 Intensities [relative] 0.00 4.48 0.00 0.85 0.00 CX1 0.00008 0.00156 0.00155 -0.00217 -0.00142 CY1 0.00016 0.00037 0.00034 0.00083 0.00267 CZ1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 CX2 -0.00011 -0.00072 -0.00093 -0.01700 -0.01741 CY2 0.00026 -0.00199 -0.00250 -0.04967 -0.04969 CZ2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 CX3 -0.00057 0.00004 -0.00071 -0.01470 -0.01479 CY3 0.00105 0.00058 0.00066 0.02252 0.02191 CZ3 0.00000 -0.00000 0.00000 -0.00000 0.00000 CX4 -0.00008 0.00156 -0.00155 -0.00217 0.00142 CY4 -0.00016 0.00037 -0.00034 0.00083 -0.00267 CZ4 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 CX5 0.00011 -0.00072 0.00093 -0.01700 0.01741 CY5 -0.00026 -0.00199 0.00250 -0.04967 0.04969 CZ5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 CX6 0.00057 0.00004 0.00071 -0.01470 0.01479 CY6 -0.00105 0.00058 -0.00066 0.02252 -0.02191 CZ6 0.00000 0.00000 0.00000 0.00000 -0.00000 CX7 0.00764 -0.00943 -0.00946 0.00037 0.00049 CY7 0.00989 -0.05786 -0.05789 0.00248 0.00261 CZ7 0.00000 0.00000 0.00000 -0.00000 -0.00000 CX8 -0.00764 -0.00943 0.00946 0.00037 -0.00049 CY8 -0.00989 -0.05786 0.05789 0.00248 -0.00261 CZ8 -0.00000 0.00000 -0.00000 0.00000 -0.00000 HX9 -0.00585 0.00355 -0.00572 0.19669 -0.19562 HY9 0.00807 -0.00471 0.00749 -0.24578 0.24316 HZ9 0.00000 -0.00000 0.00000 0.00000 -0.00000 HX10 0.00585 0.00355 0.00572 0.19669 0.19562 HY10 -0.00807 -0.00471 -0.00749 -0.24578 -0.24316 HZ10 0.00000 0.00000 0.00000 0.00000 0.00000 HX11 -0.00051 0.00742 0.00987 0.20592 0.20679 HY11 -0.00177 0.02316 0.02938 0.55870 0.55974 HZ11 -0.00000 -0.00000 0.00000 0.00000 0.00000 HX12 0.00051 0.00742 -0.00987 0.20592 -0.20679 HY12 0.00177 0.02316 -0.02938 0.55870 -0.55974 HZ12 -0.00000 0.00000 -0.00000 0.00000 -0.00000 CX13 -0.03575 -0.00947 -0.00930 -0.00055 0.00087 CY13 0.03029 0.01365 0.01355 -0.00013 -0.00044 CZ13 -0.00000 0.00000 -0.00000 -0.00000 0.00000 CX14 0.03575 -0.00947 0.00930 -0.00055 -0.00087 CY14 -0.03029 0.01365 -0.01355 -0.00013 0.00044 CZ14 0.00000 -0.00000 0.00000 -0.00000 0.00000 HX15 -0.03625 0.14517 0.14525 -0.00475 -0.00626 HY15 -0.16191 0.63387 0.63419 -0.02631 -0.02956 HZ15 0.00000 -0.00000 0.00000 0.00000 -0.00000 HX16 0.03625 0.14517 -0.14525 -0.00475 0.00626 HY16 0.16191 0.63387 -0.63419 -0.02631 0.02956 HZ16 0.00000 -0.00000 0.00000 0.00000 0.00000 HX17 -0.45030 0.08507 -0.08315 0.00876 0.00758 HY17 -0.14298 0.02693 -0.02632 0.00252 0.00247 HZ17 0.00000 -0.00000 0.00000 0.00000 0.00000 HX18 0.45030 0.08507 0.08315 0.00876 -0.00758 HY18 0.14298 0.02693 0.02632 0.00252 -0.00247 HZ18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 HX19 0.07947 -0.02637 0.02608 -0.00091 -0.00152 HY19 0.45919 -0.13990 0.13818 -0.00343 -0.00698 HZ19 0.00000 0.00000 -0.00000 0.00000 0.00000 HX20 -0.07947 -0.02637 -0.02608 -0.00091 0.00152 HY20 -0.45919 -0.13990 -0.13818 -0.00343 0.00698 HZ20 -0.00000 0.00000 -0.00000 0.00000 -0.00000 51 Bu 52 Ag 53 Bu 54 Ag Wavenumbers [cm-1] 3466.09 3469.04 3546.14 3546.16 Intensities [km/mol] 5.93 0.00 0.00 0.00 Intensities [relative] 6.04 0.00 0.00 0.00 CX1 -0.00017 0.00218 0.00033 -0.00033 CY1 0.00382 0.00129 -0.00014 0.00015 CZ1 -0.00000 0.00000 0.00000 -0.00000 CX2 -0.01273 0.01233 -0.00002 -0.00007 CY2 -0.02635 0.02657 0.00003 -0.00010 CZ2 0.00000 -0.00000 -0.00000 0.00000 CX3 0.03486 -0.03494 0.00025 0.00035 CY3 -0.04074 0.04116 -0.00031 -0.00040 CZ3 0.00000 0.00000 -0.00000 -0.00000 CX4 -0.00017 -0.00218 0.00033 0.00033 CY4 0.00382 -0.00129 -0.00014 -0.00015 CZ4 -0.00000 0.00000 -0.00000 0.00000 CX5 -0.01273 -0.01233 -0.00002 0.00007 CY5 -0.02635 -0.02657 0.00003 0.00010 CZ5 0.00000 0.00000 -0.00000 -0.00000 CX6 0.03486 0.03494 0.00025 -0.00035 CY6 -0.04074 -0.04116 -0.00031 0.00040 CZ6 0.00000 0.00000 -0.00000 -0.00000 CX7 0.00016 -0.00008 -0.00065 0.00065 CY7 0.00012 -0.00088 -0.00332 0.00333 CZ7 -0.00000 -0.00000 0.00000 0.00000 CX8 0.00016 0.00008 -0.00065 -0.00065 CY8 0.00012 0.00088 -0.00332 -0.00333 CZ8 0.00000 -0.00000 0.00000 -0.00000 HX9 -0.37433 -0.37493 -0.00345 0.00437 HY9 0.46213 0.46334 0.00475 -0.00583 HZ9 0.00000 -0.00000 -0.00000 0.00000 HX10 -0.37433 0.37493 -0.00345 -0.00437 HY10 0.46213 -0.46334 0.00475 0.00583 HZ10 -0.00000 0.00000 0.00000 0.00000 HX11 0.10961 -0.10790 -0.00004 0.00028 HY11 0.29254 -0.28971 0.00018 0.00068 HZ11 -0.00000 0.00000 0.00000 -0.00000 HX12 0.10961 0.10790 -0.00004 -0.00028 HY12 0.29254 0.28971 0.00018 -0.00068 HZ12 -0.00000 0.00000 -0.00000 -0.00000 CX13 0.00093 0.00089 -0.04439 0.04439 CY13 0.00014 0.00036 -0.05001 0.05000 CZ13 -0.00000 -0.00000 0.00000 0.00000 CX14 0.00093 -0.00089 -0.04439 -0.04439 CY14 0.00014 -0.00036 -0.05001 -0.05000 CZ14 -0.00000 -0.00000 0.00000 0.00000 HX15 -0.00147 0.00035 0.00676 -0.00678 HY15 -0.00433 0.00746 0.03790 -0.03800 HZ15 0.00000 0.00000 -0.00000 -0.00000 HX16 -0.00147 -0.00035 0.00676 0.00678 HY16 -0.00433 -0.00746 0.03790 0.03800 HZ16 -0.00000 0.00000 -0.00000 0.00000 HX17 -0.00958 0.01051 0.45242 0.45240 HY17 -0.00300 0.00302 0.13704 0.13703 HZ17 0.00000 0.00000 -0.00000 -0.00000 HX18 -0.00958 -0.01051 0.45242 -0.45240 HY18 -0.00300 -0.00302 0.13704 -0.13703 HZ18 0.00000 0.00000 0.00000 -0.00000 HX19 0.00114 -0.00073 0.07446 0.07446 HY19 0.00355 -0.00113 0.46056 0.46056 HZ19 -0.00000 0.00000 0.00000 0.00000 HX20 0.00114 0.00073 0.07446 -0.07446 HY20 0.00355 0.00113 0.46056 -0.46056 HZ20 -0.00000 -0.00000 -0.00000 0.00000 Normal Modes of low/zero frequencies 1 2 3 4 5 Wavenumbers [cm-1] 0.00 0.00 0.00 0.00 0.00 Intensities [km/mol] 0.00 0.00 0.00 0.00 0.00 Intensities [relative] 0.00 0.00 0.00 0.00 0.00 CX1 0.00000 -0.00000 0.00000 0.08801 0.00000 CY1 0.03395 -0.01134 0.06771 -0.00447 0.02534 CZ1 0.07903 0.05970 -0.02550 -0.00000 -0.02067 CX2 -0.00528 0.01353 0.00525 0.09142 0.00583 CY2 0.02941 0.00029 0.07222 -0.00154 0.03035 CZ2 0.14276 -0.01252 -0.04542 -0.00000 0.00494 CX3 -0.00417 0.01067 0.00414 0.09070 0.00460 CY3 0.02263 0.01764 0.07896 0.00282 0.03782 CZ3 0.11393 -0.01679 -0.05641 -0.00000 0.04982 CX4 0.00231 -0.00591 -0.00229 0.08653 -0.00254 CY4 0.02007 0.02419 0.08149 0.00447 0.04064 CZ4 0.01968 0.05125 -0.04793 -0.00000 0.07122 CX5 0.00759 -0.01944 -0.00754 0.08312 -0.00837 CY5 0.02462 0.01256 0.07698 0.00154 0.03563 CZ5 -0.04405 0.12346 -0.02800 0.00000 0.04562 CX6 0.00648 -0.01658 -0.00643 0.08384 -0.00714 CY6 0.03139 -0.00480 0.07025 -0.00282 0.02816 CZ6 -0.01522 0.12773 -0.01702 0.00000 0.00074 CX7 -0.00146 0.00374 0.00145 0.08896 0.00161 CY7 0.04114 -0.02975 0.06057 -0.00910 0.01742 CZ7 0.11346 0.06101 -0.01443 -0.00000 -0.06848 CX8 0.00377 -0.00965 -0.00374 0.08559 -0.00416 CY8 0.01289 0.04259 0.08864 0.00910 0.04857 CZ8 -0.01475 0.04994 -0.05900 0.00000 0.11903 HX9 0.01067 -0.02732 -0.01060 0.08114 -0.01176 HY9 0.03476 -0.01341 0.06691 -0.00499 0.02445 HZ9 -0.06626 0.18443 -0.00168 0.00000 -0.01802 HX10 -0.00836 0.02141 0.00831 0.09340 0.00922 HY10 0.01926 0.02626 0.08230 0.00499 0.04153 HZ10 0.16497 -0.07348 -0.07175 -0.00000 0.06858 HX11 -0.01033 0.02645 0.01026 0.09467 0.01139 HY11 0.03127 -0.00449 0.07037 -0.00275 0.02829 HZ11 0.21598 -0.06586 -0.05228 -0.00000 -0.01094 HX12 0.01264 -0.03236 -0.01256 0.07987 -0.01393 HY12 0.02275 0.01734 0.07884 0.00275 0.03769 HZ12 -0.11727 0.17680 -0.02115 0.00000 0.06149 CX13 0.00293 -0.00751 -0.00291 0.08613 -0.00323 CY13 0.04604 -0.04230 0.05570 -0.01226 0.01201 CZ13 0.06269 0.12391 0.00435 -0.00000 -0.09709 CX14 -0.00063 0.00160 0.00062 0.08842 0.00069 CY14 0.00798 0.05515 0.09351 0.01226 0.05397 CZ14 0.03602 -0.01297 -0.07778 -0.00000 0.14765 HX15 -0.00672 0.01720 0.00667 0.09234 0.00740 HY15 0.04235 -0.03284 0.05937 -0.00988 0.01609 HZ15 0.18820 0.00364 -0.02301 -0.00000 -0.08023 HX16 0.00902 -0.02310 -0.00896 0.08220 -0.00995 HY16 0.01168 0.04569 0.08984 0.00988 0.04990 HZ16 -0.08949 0.10730 -0.05042 0.00000 0.13078 HX17 0.00094 -0.00240 -0.00093 0.08741 -0.00104 HY17 0.00285 0.06830 0.09861 0.01557 0.05964 HZ17 0.00425 -0.00793 -0.08460 -0.00000 0.18220 HX18 0.00137 -0.00350 -0.00136 0.08713 -0.00151 HY18 0.05118 -0.05546 0.05060 -0.01557 0.00635 HZ18 0.09445 0.11887 0.01118 -0.00000 -0.13164 HX19 -0.00593 0.01517 0.00589 0.09183 0.00653 HY19 0.00884 0.05296 0.09266 0.01171 0.05303 HZ19 0.11070 -0.07176 -0.08714 -0.00000 0.13815 HX20 0.00823 -0.02108 -0.00818 0.08271 -0.00908 HY20 0.04518 -0.04011 0.05655 -0.01171 0.01295 HZ20 -0.01200 0.18271 0.01371 0.00000 -0.08760 6 Wavenumbers [cm-1] 0.00 Intensities [km/mol] 0.00 Intensities [relative] 0.00 CX1 0.00000 CY1 0.05931 CZ1 0.00412 CX2 -0.03299 CY2 0.03096 CZ2 -0.03436 CX3 -0.02603 CY3 -0.01136 CZ3 -0.02531 CX4 0.01440 CY4 -0.02730 CZ4 0.02282 CX5 0.04739 CY5 0.00105 CZ5 0.06129 CX6 0.04043 CY6 0.04337 CZ6 0.05224 CX7 -0.00913 CY7 0.10420 CZ7 -0.00754 CX8 0.02353 CY8 -0.07219 CZ8 0.03448 HX9 0.06661 HY9 0.06437 HZ9 0.08280 HX10 -0.05220 HY10 -0.03236 HZ10 -0.05587 HX11 -0.06450 HY11 0.04261 HZ11 -0.07185 HX12 0.07891 HY12 -0.01060 HZ12 0.09879 CX13 0.01831 CY13 0.13481 CZ13 0.02432 CX14 -0.00391 CY14 -0.10280 CZ14 0.00261 HX15 -0.04193 HY15 0.11174 HZ15 -0.04648 HX16 0.05633 HY16 -0.07973 HZ16 0.07341 HX17 0.00586 HY17 -0.13487 HZ17 0.01478 HX18 0.00854 HY18 0.16688 HZ18 0.01215 HX19 -0.03700 HY19 -0.09746 HZ19 -0.03663 HX20 0.05140 HY20 0.12947 HZ20 0.06357 Frequencies dumped to record 5400.2 Zero point energy: 0.17706097 [H] 38860.39 [1/CM] 464.87 [KJ/MOL] Frequency information read from record 5400.2 Frequency information read from record 5400.2 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Occupation numbers read from record 2100.2 Type=RKS/RHF (state 1.1) Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) Redundancy group numbers read from rec 2100.2 Type=RKS/RHF (state 1.1) B3LYP/STO-3G energy= -382.050772417363 KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF -382.05077242 -382.05077117 -382.05075147 -382.05075189 -382.05076995 -382.05076713 -382.05077118 -382.05076743 ********************************************************************************************************************************** Molpro calculation terminated