1 2 MPP nodes nproc 3 leo 1 4 ga_uses_ma=false, calling ma_init with nominal heap. 5 GA-space will be limited to 8.0 MW (determined by -G option) 6 7 Primary working directories: /scratch/langner 8 Secondary working directories: /scratch/langner 9 10 CPU= 11 ia64 1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:15 12 00.000000:1500.000000:1500.000000:1500.000000 MHz 13 14 MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec 15 default implementation of scratch files=df 16 17 ***, divinylbenzene normal mode analysis 18 basis=sto-3g 19 geometry={angstrom; 20 C,, 1.4163719978, 0.2355121874, 0.0000000000 21 C,, 0.4890015094, 1.3144209166, 0.0000000000 22 C,, -0.8947801234, 1.0867269771, 0.0000000000 23 C,, -1.4163720294, -0.2355123705, 0.0000000000 24 C,, -0.4890015794, -1.3144210102, 0.0000000000 25 C,, 0.8947802299, -1.0867270423, 0.0000000000 26 C,, 2.8841366364, 0.5340603619, 0.0000000000 27 C,, -2.8841366816, -0.5340602541, 0.0000000000 28 H,, 1.5818369242, -1.9427803982, 0.0000000000 29 H,, -1.5818369485, 1.9427802557, 0.0000000000 30 H,, 0.8701448970, 2.3449968145, 0.0000000000 31 H,, -0.8701450118, -2.3449968779, 0.0000000000 32 C,, 3.8854284299, -0.3632773132, 0.0000000000 33 C,, -3.8854283949, 0.3632775240, 0.0000000000 34 H,, 3.1308836661, 1.6066979605, 0.0000000000 35 H,, -3.1308838129, -1.6066978140, 0.0000000000 36 H,, -4.9342673261, 0.0437742937, 0.0000000000 37 H,, 4.9342673873, -0.0437741237, 0.0000000000 38 H,, -3.7106041810, 1.4455140984, 0.0000000000 39 H,, 3.7106044660, -1.4455139314, 0.0000000000 40 } 41 ks,b3lyp; 42 {freq;print,hessian} 43 44 Variables initialized (517), CPU time= 0.00 sec 45 Commands initialized (293), CPU time= 0.02 sec, 436 directives. 46 Default parameters read. Elapsed time= 0.07 sec 47 Checking input... 48 Passed 491 50 51 52 *** PROGRAM SYSTEM MOLPRO *** 53 Copyright, University College Cardiff Consultants Limited, 2004 54 55 Version 2006.1 linked 8 Jun 2007 12:11:55 56 57 58 ********************************************************************************************************************************** 59 LABEL * divinylbenzene normal mode analysis 60 Linux-2.6.5-7.283-sn2/leo(ia64) 64 bit mpp version (ifort9.1/scs_i8) DATE: 11-Jun-07 TIME: 08:23:27 61 ********************************************************************************************************************************** 62 63 Patch level: 92 64 ********************************************************************************************************************************** 65 66 Variable memory set to 200000000 words, buffer space 230000 words 67 68 SETTING BASIS = STO-3G 69 70 71 Recomputing integrals since basis changed 72 73 74 Using spherical harmonics 75 76 Library entry C S STO-3G selected for orbital group 1 77 Library entry C P STO-3G selected for orbital group 1 78 Library entry H S STO-3G selected for orbital group 2 79 801PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 81 82 Geometry written to block 1 of record 700 83 84 85 Point group C2h 86 87 88 89 ATOMIC COORDINATES 90 91 NR ATOM CHARGE X Y Z 92 93 1 C 6.00 2.676555004 0.445053674 0.000000000 94 2 C 6.00 -2.676555004 -0.445053674 0.000000000 95 3 C 6.00 0.924078927 2.483895454 0.000000000 96 4 C 6.00 -0.924078927 -2.483895454 0.000000000 97 5 C 6.00 -1.690889354 2.053616273 0.000000000 98 6 C 6.00 1.690889354 -2.053616273 0.000000000 99 7 C 6.00 5.450227999 1.009227643 0.000000000 100 8 C 6.00 -5.450227999 -1.009227643 0.000000000 101 9 C 6.00 7.342395048 -0.686494779 0.000000000 102 10 C 6.00 -7.342395048 0.686494779 0.000000000 103 11 H 1.00 2.989238368 -3.671322474 0.000000000 104 12 H 1.00 -2.989238368 3.671322474 0.000000000 105 13 H 1.00 1.644335534 4.431401483 0.000000000 106 14 H 1.00 -1.644335534 -4.431401483 0.000000000 107 15 H 1.00 5.916512370 3.036218753 0.000000000 108 16 H 1.00 -5.916512370 -3.036218753 0.000000000 109 17 H 1.00 -9.324413259 0.082721260 0.000000000 110 18 H 1.00 9.324413259 -0.082721260 0.000000000 111 19 H 1.00 -7.012025423 2.731625401 0.000000000 112 20 H 1.00 7.012025423 -2.731625401 0.000000000 113 114 Bond lengths in Bohr (Angstrom) 115 116 1-3 2.688502967 1-6 2.686054407 1-7 2.830468893 2-4 2.688502967 2-5 2.686054407 117 (1.422694604) (1.421398882) (1.497819742) (1.422694604) (1.421398882) 118 119 2- 8 2.830468893 3- 5 2.650131937 3-13 2.076427055 4- 6 2.650131937 4-14 2.076427055 120 (1.497819742) (1.402389528) (1.098797956) (1.402389528) (1.098797956) 121 122 5-12 2.074291088 6-11 2.074291088 7- 9 2.540820866 7-15 2.079931267 8-10 2.540820866 123 (1.097667651) (1.097667651) (1.344544596) (1.100652306) (1.344544596) 124 125 8-16 2.079931267 9-18 2.071940793 9-20 2.071642669 10-17 2.071940793 10-19 2.071642669 126 (1.100652306) (1.096423929) (1.096266169) (1.096423929) (1.096266169) 127 128 Bond angles 129 130 1- 3- 5 121.33655069 1- 3-13 119.02328488 1- 6- 4 120.87203890 1- 6-11 119.72189484 131 132 1- 7- 9 126.63663867 1- 7-15 114.45211469 2- 4- 6 121.33655069 2- 4-14 119.02328488 133 134 2- 5- 3 120.87203890 2- 5-12 119.72189484 2- 8-10 126.63663867 2- 8-16 114.45211469 135 136 3- 1- 6 117.79141041 3- 1- 7 119.18324005 3- 5-12 119.40606626 4- 2- 5 117.79141041 137 138 4- 2- 8 119.18324005 4- 6-11 119.40606626 5- 2- 8 123.02534954 5- 3-13 119.64016443 139 140 6- 1- 7 123.02534954 6- 4-14 119.64016443 7- 9-18 121.19185855 7- 9-20 122.68979456 141 142 8-10-17 121.19185855 8-10-19 122.68979456 9- 7-15 118.91124664 10- 8-16 118.91124664 143 144 17-10-19 116.11834690 18- 9-20 116.11834690 145 146 NUCLEAR CHARGE: 70 147 NUMBER OF PRIMITIVE AOS: 180 148 NUMBER OF SYMMETRY AOS: 180 149 NUMBER OF CONTRACTIONS: 60 ( 25Ag + 5Au + 25Bu + 5Bg ) 150 NUMBER OF CORE ORBITALS: 10 ( 5Ag + 0Au + 5Bu + 0Bg ) 151 NUMBER OF VALENCE ORBITALS: 50 ( 20Ag + 5Au + 20Bu + 5Bg ) 152 153 154 NUCLEAR REPULSION ENERGY 445.81042271 155 156 157 Eigenvalues of metric 158 159 1 0.193E+00 0.216E+00 0.224E+00 0.283E+00 0.298E+00 0.314E+00 0.321E+00 0.343E+00 160 2 0.676E+00 0.773E+00 0.842E+00 0.122E+01 0.152E+01 161 3 0.182E+00 0.195E+00 0.249E+00 0.262E+00 0.291E+00 0.299E+00 0.321E+00 0.360E+00 162 4 0.598E+00 0.759E+00 0.109E+01 0.118E+01 0.134E+01 163 164 165 Contracted 2-electron integrals neglected if value below 1.0D-11 166 AO integral compression algorithm 1 Integral accuracy 1.0D-11 167 168 2.884 MB (compressed) written to integral file ( 54.2%) 169 170 Node minimum: 2.884 MB, node maximum: 2.884 MB 171 172 173 NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 529115. BUFFER LENGTH: 32768 174 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 529115 RECORD LENGTH: 524288 175 176 Memory used in sort: 1.09 MW 177 178 SORT1 READ 610800. AND WROTE 513244. INTEGRALS IN 2 RECORDS. CPU TIME: 0.11 SEC, REAL TIME: 0.14 SEC 179 SORT2 READ 513244. AND WROTE 529115. INTEGRALS IN 11 RECORDS. CPU TIME: 0.08 SEC, REAL TIME: 0.11 SEC 180 181 Node minimum: 529115. Node maximum: 529115. integrals 182 183 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 184 185 186 ********************************************************************************************************************************** 187 DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 188 1 19 4.26 500 610 700 900 950 970 1000 1100 1400 1410 189 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 190 1200 1210 1080 1600 129 960 1650 1300 1700 191 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 192 193 PROGRAMS * TOTAL INT 194 CPU TIMES * 1.72 1.62 195 REAL TIME * 1.84 SEC 196 DISK USED * 13.44 MB 197 ********************************************************************************************************************************** 198 199 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 200 Functional: B88(Automatically generated B88) Gradient terms: 1 201 Functional: DIRAC(Automatically generated DIRAC) Gradient terms: 0 202 Functional: LYP(Lee-Yang-Parr gradient-corrected correlation energy (1988)) Gradient terms: 1 203 Functional: VWN5(Automatically generated VWN5) Gradient terms: 0 204 Use grid at 1800.2 205 206 207 Exact exchange will be calculated, factor: 0.2000 208 209 Functional: B88 Factor: 0.7200 210 Functional: DIRAC Factor: 0.0800 211 Functional: LYP Factor: 0.8100 212 Functional: VWN5 Factor: 0.1900 213 214 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 24610 points in CPU time 0.7 215 Computed new grid on record 1800.1 in CPU time 1.1 216 52932 words reserved for DFT integration 217 218 PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 219 220 NUMBER OF ELECTRONS: 35+ 35- 221 CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.40E-07 (Energy) 222 MAX. NUMBER OF ITERATIONS: 60 223 INTERPOLATION TYPE: DIIS 224 INTERPOLATION STEPS: 2 (START) 1 (STEP) 225 LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) 226 227 228 229 Density guess generated from atomic densities. Occupancy: 15 3 15 3 230 231 Molecular orbital dump at record 2100.2 232 233 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 234 Generated new metagrid on record 1801.2 with target accuracy 1.0D-03 and 3965 points in CPU time 0.3 235 Computed new grid on record 1801.1 in CPU time 0.3 236 1 0.000D+00 0.000D+00 -384.34347664 1246.277744 0.000000 0.000000 0.000000 0 237 2 0.000D+00 0.492D-01 -382.04122722 1235.155857 0.000000 0.000000 0.000000 0 238 3 0.167D+00 0.734D-02 -382.04262173 1240.323068 0.000000 0.000000 0.000000 1 239 4 0.157D-01 0.625D-02 -381.36470495 1243.935937 0.000000 0.000000 0.000000 2 240 5 0.866D-01 0.113D-01 -382.05082328 1237.365883 0.000000 0.000000 0.000000 3 241 6 0.861D-01 0.176D-02 -382.05160415 1237.856555 0.000000 0.000000 0.000000 4 242 7 0.209D-02 0.627D-03 -381.37272790 1244.610215 0.000000 0.000000 0.000000 5 243 8 0.859D-01 0.914D-02 -381.37202816 1244.686218 0.000000 0.000000 0.000000 6 244 Selecting fine grid and restarting DIIS 245 Use fine grid record 1800.2 for energy threshold 1.0D-06 246 9 0.230D-03 0.923D-02 -381.37535486 1244.379903 0.000000 0.000000 0.000000 7 247 10 0.117D-02 0.866D-02 -381.26895167 1231.738657 0.000000 0.000000 0.000000 1 248 11 0.391D-01 0.208D-01 -381.39254047 1240.819558 0.000000 0.000000 0.000000 2 249 12 0.327D-01 0.609D-02 -381.40018839 1238.906733 0.000000 0.000000 0.000000 3 250 13 0.930D-02 0.260D-02 -381.40189100 1239.837961 0.000000 0.000000 0.000000 4 251 14 0.282D-02 0.437D-03 -381.40193709 1239.851810 0.000000 0.000000 0.000000 5 252 15 0.108D-02 0.331D-03 -381.40196408 1239.863538 0.000000 0.000000 0.000000 6 253 16 0.525D-03 0.740D-04 -381.40196762 1239.860429 0.000000 0.000000 0.000000 7 254 17 0.220D-03 0.367D-04 -381.40196922 1239.867182 0.000000 0.000000 0.000000 8 255 18 0.205D-03 0.130D-04 -381.40196950 1239.869112 0.000000 0.000000 0.000000 9 256 19 0.109D-03 0.324D-05 -381.40196951 1239.868512 0.000000 0.000000 0.000000 8 257 20 0.160D-04 0.488D-06 -381.40196951 1239.868093 0.000000 0.000000 0.000000 7 258 21 0.225D-05 0.436D-06 -381.40196951 1239.868358 0.000000 0.000000 0.000000 8 259 22 0.197D-05 0.174D-06 -381.40196951 1239.868311 0.000000 0.000000 0.000000 8 260 23 0.605D-06 0.272D-07 -381.40196951 1239.868274 0.000000 0.000000 0.000000 0 261 262 Final occupancy: 15 3 14 3 263 264 !RKS STATE 1.1 ENERGY -381.401969506518 265 Nuclear energy 445.81042271 266 One-electron energy -1400.63074039 267 Two-electron energy 619.93413709 268 SCF exchange energy -54.98003878 Factor=0.2000 269 Density functional -46.51578891 B88=-55.29867220 DIRAC=-49.78218467 LYP= -2.30605754 VWN5= -4.47507130 270 Virial quotient -1.01312101 271 !RKS STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.00000000 272 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 273 274 275 ********************************************************************************************************************************** 276 DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 277 1 20 5.05 500 610 700 900 950 970 1000 1100 1400 1410 278 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 279 1200 1210 1080 1600 129 960 1650 1300 1700 1800 280 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER GRID 281 282 2 5 0.47 700 1000 1800 1801 2100 283 GEOM BASIS GRID GRID RKS 284 285 PROGRAMS * TOTAL KS INT 286 CPU TIMES * 10.74 9.02 1.62 287 REAL TIME * 12.15 SEC 288 DISK USED * 14.65 MB 289 ********************************************************************************************************************************** 290 291 292 Computing numerical hessian using default procedure for command KS-SCF 293 294 *** Long output written to logfile /home_nfs1/langner/dvb_ir.com.log *** 295 296 297 Symmetry elements for unique displacements: Z XY 298 299 Using no symmetry 300 301 Running default procedure: KS-SCF000 302 303 Recomputing wavefunction at reference geometry 304 305 Numerically approximating hessian using central gradient differences 306 307 Task list generated. Total number of displacements: 50 308 309 5 tasks completed, CPU= 264.89 sec, Elapsed= 311.05 sec 310 10 tasks completed, CPU= 525.01 sec, Elapsed= 622.58 sec 311 15 tasks completed, CPU= 788.42 sec, Elapsed= 937.20 sec 312 20 tasks completed, CPU= 1055.50 sec, Elapsed= 1242.38 sec 313 25 tasks completed, CPU= 1316.66 sec, Elapsed= 1541.88 sec 314 30 tasks completed, CPU= 1579.84 sec, Elapsed= 1843.84 sec 315 35 tasks completed, CPU= 1849.35 sec, Elapsed= 2154.09 sec 316 40 tasks completed, CPU= 2111.43 sec, Elapsed= 2468.50 sec 317 45 tasks completed, CPU= 2375.09 sec, Elapsed= 2771.39 sec 318 50 tasks completed, CPU= 2633.02 sec, Elapsed= 3078.80 sec 319 320 Numerical KS-SCF000 hessian completed. CPU-time: 2633.02 sec, Elapsed: 3078.80 sec 321 322 KS-SCF hessian saved to record 5300.2 323 324 FREQUENCIES * CALCULATION OF HARMONIC VIBRATIONAL SPECTRA FOR KS-SCF000 325 326 327 Permanent Dipole Moment [debye] 328 1- 3 0.000000 0.000000 0.000000 329 330 Dipole Moment Norm 0.0000000 [debye] 331 332 Dipole Moment Derivatives [debye/ang] 333 1 2 3 4 5 6 7 8 334 1 0.8960758 -0.3473540 0.0000000 -0.8899980 0.3575054 0.0000000 -0.5513686 -0.5286447 335 2 -0.0043741 -0.7184876 0.0000000 0.3936619 0.1303774 0.0000000 -0.4744880 -0.1974274 336 3 0.0000000 0.0000000 0.1318460 0.0000000 0.0000000 -0.4360107 0.0000000 0.0000000 337 9 10 11 12 13 14 15 16 338 1 0.0000000 0.8960758 -0.3473540 0.0000000 -0.8899980 0.3575054 0.0000000 -0.5513686 339 2 0.0000000 -0.0043741 -0.7184876 0.0000000 0.3936619 0.1303774 0.0000000 -0.4744880 340 3 -0.3987249 0.0000000 0.0000000 0.1318460 0.0000000 0.0000000 -0.4360107 0.0000000 341 17 18 19 20 21 22 23 24 342 1 -0.5286447 0.0000000 0.9566177 1.6169704 0.0000000 0.9566177 1.6169704 0.0000000 343 2 -0.1974274 0.0000000 0.0891206 -0.0226520 0.0000000 0.0891206 -0.0226520 0.0000000 344 3 0.0000000 -0.3987249 0.0000000 0.0000000 -0.3782278 0.0000000 0.0000000 -0.3782278 345 25 26 27 28 29 30 31 32 346 1 0.1685736 0.0480818 0.0000000 0.1685736 0.0480818 0.0000000 0.1734457 -0.0922727 347 2 0.0532290 0.2986884 0.0000000 0.0532290 0.2986884 0.0000000 -0.0583932 0.2889642 348 3 0.0000000 0.0000000 0.3798360 0.0000000 0.0000000 0.3798360 0.0000000 0.0000000 349 33 34 35 36 37 38 39 40 350 1 0.0000000 0.1734457 -0.0922727 0.0000000 -1.2354635 -0.2683153 0.0000000 -1.2354635 351 2 0.0000000 -0.0583932 0.2889642 0.0000000 0.2152172 -0.1823856 0.0000000 0.2152172 352 3 0.3726505 0.0000000 0.0000000 0.3726505 0.0000000 0.0000000 -0.9818115 0.0000000 353 41 42 43 44 45 46 47 48 354 1 -0.2683153 0.0000000 -0.1464464 -0.3125866 0.0000000 -0.1464464 -0.3125866 0.0000000 355 2 -0.1823856 0.0000000 0.0929990 0.0981583 0.0000000 0.0929990 0.0981583 0.0000000 356 3 0.0000000 -0.9818115 0.0000000 0.0000000 0.3852943 0.0000000 0.0000000 0.3852943 357 49 50 51 52 53 54 55 56 358 1 0.5523205 0.2681797 0.0000000 0.5523205 0.2681797 0.0000000 0.0762975 -0.7463948 359 2 -0.2079313 0.1270462 0.0000000 -0.2079313 0.1270462 0.0000000 -0.0963157 0.1787968 360 3 0.0000000 0.0000000 0.4522796 0.0000000 0.0000000 0.4522796 0.0000000 0.0000000 361 57 58 59 60 362 1 0.0000000 0.0762975 -0.7463948 0.0000000 363 2 0.0000000 -0.0963157 0.1787968 0.0000000 364 3 0.4727320 0.0000000 0.0000000 0.4727320 365 366 Projecting out rotations and translations 367 368 Force Constants (Second Derivatives of the Energy) in [a.u.] 369 CX1 CY1 CZ1 CX2 CY2 370 CX1 0.7057663 371 CY1 0.0039020 0.7253286 372 CZ1 0.0000000 0.0000000 0.1578653 373 CX2 -0.2089598 0.0528992 0.0000000 0.7582163 374 CY2 0.1379167 -0.2647616 0.0000000 0.0558983 0.8220091 375 CZ2 0.0000000 0.0000000 -0.0665729 0.0000000 0.0000000 376 CX3 -0.0549474 0.0803818 0.0000000 -0.3781374 -0.0885771 377 CY3 0.0102261 0.0611284 0.0000000 0.0140633 -0.1539436 378 CZ3 0.0000000 0.0000000 0.0070096 0.0000000 0.0000000 379 CX4 0.0104055 0.0157767 0.0000000 -0.0159636 -0.0369885 380 CY4 0.0157767 -0.0839335 0.0000000 -0.1087639 0.0211223 381 CZ4 0.0000000 0.0000000 -0.0089530 0.0000000 0.0000000 382 CX5 -0.0159636 -0.1087639 0.0000000 -0.0767087 0.0271332 383 CY5 -0.0369885 0.0211223 0.0000000 0.0271332 -0.0082654 384 CZ5 0.0000000 0.0000000 0.0069209 0.0000000 0.0000000 385 CX6 -0.1549948 -0.0166966 0.0000000 0.0749352 -0.0059304 386 CY6 -0.0976138 -0.3190822 0.0000000 0.0531619 -0.0599528 387 CZ6 0.0000000 0.0000000 -0.0674463 0.0000000 0.0000000 388 CX7 -0.2373711 -0.0267874 0.0000000 -0.0446570 0.0064197 389 CY7 -0.0563065 -0.1235868 0.0000000 0.0317474 0.0064530 390 CZ7 0.0000000 0.0000000 -0.0633588 0.0000000 0.0000000 391 CX8 -0.0060774 -0.0002856 0.0000000 0.0101242 -0.0016721 392 CY8 0.0015401 -0.0002460 0.0000000 -0.0008842 -0.0064276 393 CZ8 0.0000000 0.0000000 -0.0010001 0.0000000 0.0000000 394 HX9 0.0127642 -0.0140889 0.0000000 -0.0015318 -0.0025785 395 HY9 0.0223057 -0.0148235 0.0000000 -0.0040933 -0.0036961 396 HZ9 0.0000000 0.0000000 0.0027577 0.0000000 0.0000000 397 HX10 -0.0040205 -0.0033596 0.0000000 -0.0135978 0.0284941 398 HY10 -0.0018136 0.0001656 0.0000000 -0.0112504 0.0089981 399 HZ10 0.0000000 0.0000000 0.0088397 0.0000000 0.0000000 400 HX11 0.0099946 0.0235058 0.0000000 -0.1063055 -0.1102644 401 HY11 -0.0134258 -0.0147105 0.0000000 -0.1100584 -0.3655602 402 HZ11 0.0000000 0.0000000 0.0024526 0.0000000 0.0000000 403 HX12 -0.0052467 0.0015064 0.0000000 -0.0005038 0.0006119 404 HY12 0.0000391 0.0012158 0.0000000 0.0007808 0.0010606 405 HZ12 0.0000000 0.0000000 0.0088014 0.0000000 0.0000000 406 CX13 -0.0483743 0.0216858 0.0000000 0.0027940 -0.0069918 407 CY13 0.0129923 0.0173347 0.0000000 -0.0070706 0.0010188 408 CZ13 0.0000000 0.0000000 0.0054707 0.0000000 0.0000000 409 CX14 0.0018536 0.0008032 0.0000000 -0.0016517 0.0013970 410 CY14 -0.0019589 0.0000753 0.0000000 0.0029288 -0.0006421 411 CZ14 0.0000000 0.0000000 -0.0000458 0.0000000 0.0000000 412 HX15 -0.0067452 -0.0317923 0.0000000 0.0018104 -0.0021218 413 HY15 0.0036825 -0.0025228 0.0000000 0.0025818 0.0014939 414 HZ15 0.0000000 0.0000000 0.0023472 0.0000000 0.0000000 415 HX16 0.0001704 0.0000209 0.0000000 0.0003160 -0.0017228 416 HY16 0.0000597 0.0001619 0.0000000 0.0001818 -0.0001673 417 HZ16 0.0000000 0.0000000 0.0001169 0.0000000 0.0000000 418 HX17 0.0001220 0.0001641 0.0000000 0.0000122 -0.0002312 419 HY17 -0.0000658 0.0000500 0.0000000 0.0000031 0.0001961 420 HZ17 0.0000000 0.0000000 0.0001521 0.0000000 0.0000000 421 HX18 -0.0000404 0.0027668 0.0000000 -0.0004002 -0.0004951 422 HY18 0.0012583 -0.0033433 0.0000000 0.0009229 0.0007968 423 HZ18 0.0000000 0.0000000 0.0129280 0.0000000 0.0000000 424 HX19 -0.0000598 0.0001007 0.0000000 0.0000806 -0.0002003 425 HY19 -0.0001162 -0.0001223 0.0000000 -0.0000019 0.0003663 426 HZ19 0.0000000 0.0000000 -0.0000763 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0.0041002 -0.0021551 0.4648094 0.4647744 1675 57 0.0000000 0.0000000 0.0000000 0.0000000 1676 58 0.0003558 0.0000464 0.0747078 -0.0746966 1677 59 0.0041002 0.0021551 0.4648094 -0.4647744 1678 60 0.0000000 0.0000000 0.0000000 0.0000000 1679 1680 Low Vibration Wavenumber 1681 Nr [1/cm] 1682 1 0.00 1683 2 0.00 1684 3 0.00 1685 4 0.00 1686 5 0.00 1687 6 0.00 1688 7 50.28 1689 8 83.62 1690 1691 Vibration Wavenumber 1692 Nr [1/cm] 1693 1 151.81 1694 2 190.88 1695 3 271.17 1696 4 299.59 1697 5 407.86 1698 6 423.63 1699 7 467.76 1700 8 491.56 1701 9 585.60 1702 10 656.21 1703 11 673.66 1704 12 705.46 1705 13 740.44 1706 14 809.63 1707 15 864.02 1708 16 893.30 1709 17 895.90 1710 18 978.51 1711 19 978.66 1712 20 1017.74 1713 21 1036.25 1714 22 1073.12 1715 23 1108.81 1716 24 1108.97 1717 25 1115.01 1718 26 1124.25 1719 27 1206.12 1720 28 1262.73 1721 29 1284.79 1722 30 1297.25 1723 31 1351.31 1724 32 1401.23 1725 33 1432.80 1726 34 1437.02 1727 35 1515.67 1728 36 1576.70 1729 37 1587.05 1730 38 1640.49 1731 39 1691.57 1732 40 1739.33 1733 41 1819.66 1734 42 1820.94 1735 43 3395.37 1736 44 3396.12 1737 45 3435.25 1738 46 3435.29 1739 47 3444.72 1740 48 3448.17 1741 49 3464.62 1742 50 3467.52 1743 51 3546.79 1744 52 3546.80 1745 1746 FREQUENCIES * CALCULATION OF NORMAL MODES FOR KS-SCF000 1747 1748 1749 Atomic Coordinates 1750 1751 Nr Atom Charge X Y Z 1752 1753 1 C 6.00 2.676555004 0.445053674 0.000000000 1754 2 C 6.00 0.924078927 2.483895454 0.000000000 1755 3 C 6.00 -1.690889354 2.053616273 0.000000000 1756 4 C 6.00 -2.676555004 -0.445053674 0.000000000 1757 5 C 6.00 -0.924078927 -2.483895454 0.000000000 1758 6 C 6.00 1.690889354 -2.053616273 0.000000000 1759 7 C 6.00 5.450227999 1.009227643 0.000000000 1760 8 C 6.00 -5.450227999 -1.009227643 0.000000000 1761 9 H 1.00 2.989238368 -3.671322474 0.000000000 1762 10 H 1.00 -2.989238368 3.671322474 0.000000000 1763 11 H 1.00 1.644335534 4.431401483 0.000000000 1764 12 H 1.00 -1.644335534 -4.431401483 0.000000000 1765 13 C 6.00 7.342395048 -0.686494779 0.000000000 1766 14 C 6.00 -7.342395048 0.686494779 0.000000000 1767 15 H 1.00 5.916512370 3.036218753 0.000000000 1768 16 H 1.00 -5.916512370 -3.036218753 0.000000000 1769 17 H 1.00 -9.324413259 0.082721260 0.000000000 1770 18 H 1.00 9.324413259 -0.082721260 0.000000000 1771 19 H 1.00 -7.012025423 2.731625401 0.000000000 1772 20 H 1.00 7.012025423 -2.731625401 0.000000000 1773 1774 Frequencies dumped to record 5400.2 1775 1776 Normal Modes 1777 1778 1 Au 2 Bu 3 Ag 4 Bg 5 Ag 1779 Wavenumbers [cm-1] 151.81 190.88 271.17 299.59 407.86 1780 Intensities [km/mol] 0.33 0.28 0.00 0.00 0.00 1781 Intensities [relative] 0.34 0.28 0.00 0.00 0.00 1782 CX1 0.00000 -0.01009 0.02577 0.00000 0.06008 1783 CY1 0.00000 -0.05723 -0.06696 0.00000 0.06349 1784 CZ1 -0.02021 0.00000 0.00000 0.11848 0.00000 1785 CX2 0.00000 -0.01344 0.05582 0.00000 -0.02513 1786 CY2 0.00000 -0.06288 -0.03618 0.00000 0.00349 1787 CZ2 -0.05565 0.00000 0.00000 0.07815 0.00000 1788 CX3 0.00000 -0.00618 0.03761 0.00000 -0.03007 1789 CY3 0.00000 -0.06179 0.04442 0.00000 -0.07109 1790 CZ3 -0.06489 0.00000 0.00000 -0.06393 0.00000 1791 CX4 0.00000 -0.01009 -0.02577 0.00000 -0.06008 1792 CY4 0.00000 -0.05723 0.06696 0.00000 -0.06349 1793 CZ4 -0.02021 0.00000 0.00000 -0.11848 0.00000 1794 CX5 0.00000 -0.01344 -0.05582 0.00000 0.02513 1795 CY5 0.00000 -0.06288 0.03618 0.00000 -0.00349 1796 CZ5 -0.05565 0.00000 0.00000 -0.07815 0.00000 1797 CX6 0.00000 -0.00618 -0.03761 0.00000 0.03007 1798 CY6 0.00000 -0.06179 -0.04442 0.00000 0.07109 1799 CZ6 -0.06489 0.00000 0.00000 0.06393 0.00000 1800 CX7 0.00000 -0.02831 0.02614 0.00000 0.10951 1801 CY7 0.00000 0.03237 -0.02903 0.00000 -0.00305 1802 CZ7 0.12601 0.00000 0.00000 -0.03580 0.00000 1803 CX8 0.00000 -0.02831 -0.02614 0.00000 -0.10951 1804 CY8 0.00000 0.03237 0.02903 0.00000 0.00305 1805 CZ8 0.12601 0.00000 0.00000 0.03580 0.00000 1806 HX9 0.00000 -0.00247 -0.08240 0.00000 0.03548 1807 HY9 0.00000 -0.06033 -0.08234 0.00000 0.07459 1808 HZ9 -0.05747 0.00000 0.00000 0.08326 0.00000 1809 HX10 0.00000 -0.00247 0.08240 0.00000 -0.03548 1810 HY10 0.00000 -0.06033 0.08234 0.00000 -0.07459 1811 HZ10 -0.05747 0.00000 0.00000 -0.08326 0.00000 1812 HX11 0.00000 -0.01375 0.10386 0.00000 -0.11784 1813 HY11 0.00000 -0.06330 -0.05370 0.00000 0.03916 1814 HZ11 -0.04308 0.00000 0.00000 0.11922 0.00000 1815 HX12 0.00000 -0.01375 -0.10386 0.00000 0.11784 1816 HY12 0.00000 -0.06330 0.05370 0.00000 -0.03916 1817 HZ12 -0.04308 0.00000 0.00000 -0.11922 0.00000 1818 CX13 0.00000 0.05471 0.11322 0.00000 0.08916 1819 CY13 0.00000 0.12705 0.06661 0.00000 -0.04037 1820 CZ13 0.00212 0.00000 0.00000 -0.02061 0.00000 1821 CX14 0.00000 0.05471 -0.11322 0.00000 -0.08916 1822 CY14 0.00000 0.12705 -0.06661 0.00000 0.04037 1823 CZ14 0.00212 0.00000 0.00000 0.02061 0.00000 1824 HX15 0.00000 -0.11644 -0.04491 0.00000 0.16202 1825 HY15 0.00000 0.05289 -0.01198 0.00000 -0.01326 1826 HZ15 0.35703 0.00000 0.00000 -0.25811 0.00000 1827 HX16 0.00000 -0.11644 0.04491 0.00000 -0.16202 1828 HY16 0.00000 0.05289 0.01198 0.00000 0.01326 1829 HZ16 0.35703 0.00000 0.00000 0.25811 0.00000 1830 HX17 0.00000 0.02440 -0.07957 0.00000 -0.09900 1831 HY17 0.00000 0.22673 -0.17908 0.00000 0.06827 1832 HZ17 0.14258 0.00000 0.00000 0.23481 0.00000 1833 HX18 0.00000 0.02440 0.07957 0.00000 0.09900 1834 HY18 0.00000 0.22673 0.17908 0.00000 -0.06827 1835 HZ18 0.14258 0.00000 0.00000 -0.23481 0.00000 1836 HX19 0.00000 0.14780 -0.21820 0.00000 -0.06800 1837 HY19 0.00000 0.11176 -0.04885 0.00000 0.03788 1838 HZ19 -0.24880 0.00000 0.00000 -0.20997 0.00000 1839 HX20 0.00000 0.14780 0.21820 0.00000 0.06800 1840 HY20 0.00000 0.11176 0.04885 0.00000 -0.03788 1841 HZ20 -0.24880 0.00000 0.00000 0.20997 0.00000 1842 1843 6 Au 7 Au 8 Bu 9 Ag 10 Bg 1844 Wavenumbers [cm-1] 423.63 467.76 491.56 585.60 656.21 1845 Intensities [km/mol] 0.11 5.74 2.00 0.00 0.00 1846 Intensities [relative] 0.11 5.84 2.03 0.00 0.00 1847 CX1 0.00000 0.00000 -0.03348 0.07031 0.00000 1848 CY1 0.00000 0.00000 0.02184 -0.03676 0.00000 1849 CZ1 -0.01121 0.13180 0.00000 0.00000 0.02660 1850 CX2 0.00000 0.00000 -0.04934 0.03541 0.00000 1851 CY2 0.00000 0.00000 0.04017 -0.08161 0.00000 1852 CZ2 -0.12077 -0.06230 0.00000 0.00000 -0.08218 1853 CX3 0.00000 0.00000 -0.05852 0.00989 0.00000 1854 CY3 0.00000 0.00000 0.04177 0.01283 0.00000 1855 CZ3 0.12499 -0.03995 0.00000 0.00000 0.07897 1856 CX4 0.00000 0.00000 -0.03348 -0.07031 0.00000 1857 CY4 0.00000 0.00000 0.02184 0.03676 0.00000 1858 CZ4 -0.01121 0.13180 0.00000 0.00000 -0.02660 1859 CX5 0.00000 0.00000 -0.04934 -0.03541 0.00000 1860 CY5 0.00000 0.00000 0.04017 0.08161 0.00000 1861 CZ5 -0.12077 -0.06230 0.00000 0.00000 0.08218 1862 CX6 0.00000 0.00000 -0.05852 -0.00989 0.00000 1863 CY6 0.00000 0.00000 0.04177 -0.01283 0.00000 1864 CZ6 0.12499 -0.03995 0.00000 0.00000 -0.07897 1865 CX7 0.00000 0.00000 0.01544 0.05592 0.00000 1866 CY7 0.00000 0.00000 -0.09624 0.10296 0.00000 1867 CZ7 0.00264 0.04307 0.00000 0.00000 0.09668 1868 CX8 0.00000 0.00000 0.01544 -0.05592 0.00000 1869 CY8 0.00000 0.00000 -0.09624 -0.10296 0.00000 1870 CZ8 0.00264 0.04307 0.00000 0.00000 -0.09668 1871 HX9 0.00000 0.00000 -0.05732 -0.10844 0.00000 1872 HY9 0.00000 0.00000 0.04324 -0.09322 0.00000 1873 HZ9 0.28148 -0.18931 0.00000 0.00000 -0.13329 1874 HX10 0.00000 0.00000 -0.05732 0.10844 0.00000 1875 HY10 0.00000 0.00000 0.04324 0.09322 0.00000 1876 HZ10 0.28148 -0.18931 0.00000 0.00000 0.13329 1877 HX11 0.00000 0.00000 -0.05651 0.04690 0.00000 1878 HY11 0.00000 0.00000 0.04462 -0.08667 0.00000 1879 HZ11 -0.23139 -0.22720 0.00000 0.00000 -0.11215 1880 HX12 0.00000 0.00000 -0.05651 -0.04690 0.00000 1881 HY12 0.00000 0.00000 0.04462 0.08667 0.00000 1882 HZ12 -0.23139 -0.22720 0.00000 0.00000 0.11215 1883 CX13 0.00000 0.00000 0.10582 -0.03766 0.00000 1884 CY13 0.00000 0.00000 -0.01529 0.01066 0.00000 1885 CZ13 -0.00078 -0.01863 0.00000 0.00000 -0.01629 1886 CX14 0.00000 0.00000 0.10582 0.03766 0.00000 1887 CY14 0.00000 0.00000 -0.01529 -0.01066 0.00000 1888 CZ14 -0.00078 -0.01863 0.00000 0.00000 0.01629 1889 HX15 0.00000 0.00000 0.02691 0.03564 0.00000 1890 HY15 0.00000 0.00000 -0.09695 0.10759 0.00000 1891 HZ15 0.01441 -0.13530 0.00000 0.00000 -0.12766 1892 HX16 0.00000 0.00000 0.02691 -0.03564 0.00000 1893 HY16 0.00000 0.00000 -0.09695 -0.10759 0.00000 1894 HZ16 0.01441 -0.13530 0.00000 0.00000 0.12766 1895 HX17 0.00000 0.00000 0.05932 -0.02304 0.00000 1896 HY17 0.00000 0.00000 0.14402 0.19226 0.00000 1897 HZ17 0.02598 -0.25503 0.00000 0.00000 0.35761 1898 HX18 0.00000 0.00000 0.05932 0.02304 0.00000 1899 HY18 0.00000 0.00000 0.14402 -0.19226 0.00000 1900 HZ18 0.02598 -0.25503 0.00000 0.00000 -0.35761 1901 HX19 0.00000 0.00000 0.26687 0.24356 0.00000 1902 HY19 0.00000 0.00000 -0.04268 -0.04414 0.00000 1903 HZ19 -0.02928 0.16349 0.00000 0.00000 -0.20918 1904 HX20 0.00000 0.00000 0.26687 -0.24356 0.00000 1905 HY20 0.00000 0.00000 -0.04268 0.04414 0.00000 1906 HZ20 -0.02928 0.16349 0.00000 0.00000 0.20918 1907 1908 11 Ag 12 Au 13 Bu 14 Bg 15 Ag 1909 Wavenumbers [cm-1] 673.66 705.46 740.44 809.63 864.02 1910 Intensities [km/mol] 0.00 0.51 4.99 0.00 0.00 1911 Intensities [relative] 0.00 0.52 5.08 0.00 0.00 1912 CX1 0.00199 0.00000 0.01144 0.00000 -0.03463 1913 CY1 0.03997 0.00000 0.00207 0.00000 -0.00694 1914 CZ1 0.00000 0.06922 0.00000 0.14270 0.00000 1915 CX2 0.09911 0.00000 -0.07444 0.00000 0.00307 1916 CY2 0.08662 0.00000 -0.03906 0.00000 0.11623 1917 CZ2 0.00000 0.01300 0.00000 -0.05829 0.00000 1918 CX3 0.12275 0.00000 -0.07241 0.00000 -0.03371 1919 CY3 -0.06254 0.00000 -0.01465 0.00000 0.11753 1920 CZ3 0.00000 0.01698 0.00000 0.05729 0.00000 1921 CX4 -0.00199 0.00000 0.01144 0.00000 0.03463 1922 CY4 -0.03997 0.00000 0.00207 0.00000 0.00694 1923 CZ4 0.00000 0.06922 0.00000 -0.14270 0.00000 1924 CX5 -0.09911 0.00000 -0.07444 0.00000 -0.00307 1925 CY5 -0.08662 0.00000 -0.03906 0.00000 -0.11623 1926 CZ5 0.00000 0.01300 0.00000 0.05829 0.00000 1927 CX6 -0.12275 0.00000 -0.07241 0.00000 0.03371 1928 CY6 0.06254 0.00000 -0.01465 0.00000 -0.11753 1929 CZ6 0.00000 0.01698 0.00000 -0.05729 0.00000 1930 CX7 0.00537 0.00000 0.10295 0.00000 0.05312 1931 CY7 0.02315 0.00000 0.07512 0.00000 0.03970 1932 CZ7 0.00000 -0.09518 0.00000 -0.06731 0.00000 1933 CX8 -0.00537 0.00000 0.10295 0.00000 -0.05312 1934 CY8 -0.02315 0.00000 0.07512 0.00000 -0.03970 1935 CZ8 0.00000 -0.09518 0.00000 0.06731 0.00000 1936 HX9 -0.09759 0.00000 -0.11153 0.00000 0.09734 1937 HY9 0.08317 0.00000 -0.04912 0.00000 -0.07584 1938 HZ9 0.00000 -0.25300 0.00000 -0.15333 0.00000 1939 HX10 0.09759 0.00000 -0.11153 0.00000 -0.09734 1940 HY10 -0.08317 0.00000 -0.04912 0.00000 0.07584 1941 HZ10 0.00000 -0.25300 0.00000 0.15333 0.00000 1942 HX11 0.05713 0.00000 -0.12645 0.00000 0.09960 1943 HY11 0.10272 0.00000 -0.01981 0.00000 0.08807 1944 HZ11 0.00000 -0.25688 0.00000 -0.15690 0.00000 1945 HX12 -0.05713 0.00000 -0.12645 0.00000 -0.09960 1946 HY12 -0.10272 0.00000 -0.01981 0.00000 -0.08807 1947 HZ12 0.00000 -0.25688 0.00000 0.15690 0.00000 1948 CX13 -0.01003 0.00000 0.04591 0.00000 0.03305 1949 CY13 0.01491 0.00000 -0.00835 0.00000 -0.00211 1950 CZ13 0.00000 0.01422 0.00000 0.00632 0.00000 1951 CX14 0.01003 0.00000 0.04591 0.00000 -0.03305 1952 CY14 -0.01491 0.00000 -0.00835 0.00000 0.00211 1953 CZ14 0.00000 0.01422 0.00000 -0.00632 0.00000 1954 HX15 0.00136 0.00000 0.11066 0.00000 0.05825 1955 HY15 0.02401 0.00000 0.07776 0.00000 0.04222 1956 HZ15 0.00000 0.14583 0.00000 0.08572 0.00000 1957 HX16 -0.00136 0.00000 0.11066 0.00000 -0.05825 1958 HY16 -0.02401 0.00000 0.07776 0.00000 -0.04222 1959 HZ16 0.00000 0.14583 0.00000 -0.08572 0.00000 1960 HX17 0.00047 0.00000 0.10889 0.00000 -0.07987 1961 HY17 0.01746 0.00000 -0.20931 0.00000 0.15148 1962 HZ17 0.00000 0.35717 0.00000 -0.22418 0.00000 1963 HX18 -0.00047 0.00000 0.10889 0.00000 0.07987 1964 HY18 -0.01746 0.00000 -0.20931 0.00000 -0.15148 1965 HZ18 0.00000 0.35717 0.00000 0.22418 0.00000 1966 HX19 0.04714 0.00000 -0.14191 0.00000 0.09372 1967 HY19 -0.02080 0.00000 0.02011 0.00000 -0.01734 1968 HZ19 0.00000 -0.21053 0.00000 0.11658 0.00000 1969 HX20 -0.04714 0.00000 -0.14191 0.00000 -0.09372 1970 HY20 0.02080 0.00000 0.02011 0.00000 0.01734 1971 HZ20 0.00000 -0.21053 0.00000 -0.11658 0.00000 1972 1973 16 Bg 17 Au 18 Bg 19 Au 20 Bg 1974 Wavenumbers [cm-1] 893.30 895.90 978.51 978.66 1017.74 1975 Intensities [km/mol] 0.00 26.40 0.00 36.30 0.00 1976 Intensities [relative] 0.00 26.87 0.00 36.95 0.00 1977 CX1 0.00000 0.00000 0.00000 0.00000 0.00000 1978 CY1 0.00000 0.00000 0.00000 0.00000 0.00000 1979 CZ1 0.00128 0.09596 0.00319 -0.00498 0.01782 1980 CX2 0.00000 0.00000 0.00000 0.00000 0.00000 1981 CY2 0.00000 0.00000 0.00000 0.00000 0.00000 1982 CZ2 0.06394 -0.05629 0.00138 0.00068 -0.06680 1983 CX3 0.00000 0.00000 0.00000 0.00000 0.00000 1984 CY3 0.00000 0.00000 0.00000 0.00000 0.00000 1985 CZ3 0.06999 -0.06216 -0.00113 0.00315 0.06470 1986 CX4 0.00000 0.00000 0.00000 0.00000 0.00000 1987 CY4 0.00000 0.00000 0.00000 0.00000 0.00000 1988 CZ4 -0.00128 0.09596 -0.00319 -0.00498 -0.01782 1989 CX5 0.00000 0.00000 0.00000 0.00000 0.00000 1990 CY5 0.00000 0.00000 0.00000 0.00000 0.00000 1991 CZ5 -0.06394 -0.05629 -0.00138 0.00068 0.06680 1992 CX6 0.00000 0.00000 0.00000 0.00000 0.00000 1993 CY6 0.00000 0.00000 0.00000 0.00000 0.00000 1994 CZ6 -0.06999 -0.06216 0.00113 0.00315 -0.06470 1995 CX7 0.00000 0.00000 0.00000 0.00000 0.00000 1996 CY7 0.00000 0.00000 0.00000 0.00000 0.00000 1997 CZ7 -0.00029 -0.04763 -0.03505 0.03591 -0.01024 1998 CX8 0.00000 0.00000 0.00000 0.00000 0.00000 1999 CY8 0.00000 0.00000 0.00000 0.00000 0.00000 2000 CZ8 0.00029 -0.04763 0.03505 0.03591 0.01024 2001 HX9 0.00000 0.00000 0.00000 0.00000 0.00000 2002 HY9 0.00000 0.00000 0.00000 0.00000 0.00000 2003 HZ9 0.44875 0.35812 -0.01283 -0.01697 0.42816 2004 HX10 0.00000 0.00000 0.00000 0.00000 0.00000 2005 HY10 0.00000 0.00000 0.00000 0.00000 0.00000 2006 HZ10 -0.44875 0.35812 0.01283 -0.01697 -0.42816 2007 HX11 0.00000 0.00000 0.00000 0.00000 0.00000 2008 HY11 0.00000 0.00000 0.00000 0.00000 0.00000 2009 HZ11 -0.43258 0.34906 -0.00989 -0.00061 0.45019 2010 HX12 0.00000 0.00000 0.00000 0.00000 0.00000 2011 HY12 0.00000 0.00000 0.00000 0.00000 0.00000 2012 HZ12 0.43258 0.34906 0.00989 -0.00061 -0.45019 2013 CX13 0.00000 0.00000 0.00000 0.00000 0.00000 2014 CY13 0.00000 0.00000 0.00000 0.00000 0.00000 2015 CZ13 0.00098 0.00095 0.10283 -0.10292 0.00277 2016 CX14 0.00000 0.00000 0.00000 0.00000 0.00000 2017 CY14 0.00000 0.00000 0.00000 0.00000 0.00000 2018 CZ14 -0.00098 0.00095 -0.10283 -0.10292 -0.00277 2019 HX15 0.00000 0.00000 0.00000 0.00000 0.00000 2020 HY15 0.00000 0.00000 0.00000 0.00000 0.00000 2021 HZ15 0.00064 0.02756 0.01114 -0.01106 -0.02010 2022 HX16 0.00000 0.00000 0.00000 0.00000 0.00000 2023 HY16 0.00000 0.00000 0.00000 0.00000 0.00000 2024 HZ16 -0.00064 0.02756 -0.01114 -0.01106 0.02010 2025 HX17 0.00000 0.00000 0.00000 0.00000 0.00000 2026 HY17 0.00000 0.00000 0.00000 0.00000 0.00000 2027 HZ17 0.01465 0.14636 0.41739 0.41525 -0.02265 2028 HX18 0.00000 0.00000 0.00000 0.00000 0.00000 2029 HY18 0.00000 0.00000 0.00000 0.00000 0.00000 2030 HZ18 -0.01465 0.14636 -0.41739 0.41525 0.02265 2031 HX19 0.00000 0.00000 0.00000 0.00000 0.00000 2032 HY19 0.00000 0.00000 0.00000 0.00000 0.00000 2033 HZ19 -0.01441 -0.05675 0.42502 0.42567 0.03117 2034 HX20 0.00000 0.00000 0.00000 0.00000 0.00000 2035 HY20 0.00000 0.00000 0.00000 0.00000 0.00000 2036 HZ20 0.01441 -0.05675 -0.42502 0.42567 -0.03117 2037 2038 21 Au 22 Bu 23 Au 24 Bg 25 Bu 2039 Wavenumbers [cm-1] 1036.25 1073.12 1108.81 1108.97 1115.01 2040 Intensities [km/mol] 0.00 0.38 13.03 0.00 8.09 2041 Intensities [relative] 0.00 0.39 13.26 0.00 8.23 2042 CX1 0.00000 -0.02524 0.00000 0.00000 0.02503 2043 CY1 0.00000 -0.00763 0.00000 0.00000 0.04936 2044 CZ1 0.00066 0.00000 -0.00062 -0.00167 0.00000 2045 CX2 0.00000 -0.00012 0.00000 0.00000 -0.01951 2046 CY2 0.00000 0.12335 0.00000 0.00000 -0.02363 2047 CZ2 -0.07529 0.00000 -0.00356 -0.00292 0.00000 2048 CX3 0.00000 0.03517 0.00000 0.00000 0.00762 2049 CY3 0.00000 -0.11111 0.00000 0.00000 -0.04643 2050 CZ3 0.07355 0.00000 0.00358 -0.00250 0.00000 2051 CX4 0.00000 -0.02524 0.00000 0.00000 0.02503 2052 CY4 0.00000 -0.00763 0.00000 0.00000 0.04936 2053 CZ4 0.00066 0.00000 -0.00062 0.00167 0.00000 2054 CX5 0.00000 -0.00012 0.00000 0.00000 -0.01951 2055 CY5 0.00000 0.12335 0.00000 0.00000 -0.02363 2056 CZ5 -0.07529 0.00000 -0.00356 0.00292 0.00000 2057 CX6 0.00000 0.03517 0.00000 0.00000 0.00762 2058 CY6 0.00000 -0.11111 0.00000 0.00000 -0.04643 2059 CZ6 0.07355 0.00000 0.00358 0.00250 0.00000 2060 CX7 0.00000 -0.00029 0.00000 0.00000 0.02555 2061 CY7 0.00000 -0.00165 0.00000 0.00000 0.04096 2062 CZ7 0.00020 0.00000 -0.05879 -0.05936 0.00000 2063 CX8 0.00000 -0.00029 0.00000 0.00000 0.02555 2064 CY8 0.00000 -0.00165 0.00000 0.00000 0.04096 2065 CZ8 0.00020 0.00000 -0.05879 0.05936 0.00000 2066 HX9 0.00000 -0.11537 0.00000 0.00000 0.02002 2067 HY9 0.00000 -0.23899 0.00000 0.00000 -0.04334 2068 HZ9 -0.41724 0.00000 0.00048 0.01585 0.00000 2069 HX10 0.00000 -0.11537 0.00000 0.00000 0.02002 2070 HY10 0.00000 -0.23899 0.00000 0.00000 -0.04334 2071 HZ10 -0.41724 0.00000 0.00048 -0.01585 0.00000 2072 HX11 0.00000 -0.16104 0.00000 0.00000 -0.18770 2073 HY11 0.00000 0.18890 0.00000 0.00000 0.03497 2074 HZ11 0.43541 0.00000 0.00791 0.02577 0.00000 2075 HX12 0.00000 -0.16104 0.00000 0.00000 -0.18770 2076 HY12 0.00000 0.18890 0.00000 0.00000 0.03497 2077 HZ12 0.43541 0.00000 0.00791 -0.02577 0.00000 2078 CX13 0.00000 0.01596 0.00000 0.00000 -0.05766 2079 CY13 0.00000 0.00540 0.00000 0.00000 -0.03772 2080 CZ13 0.00144 0.00000 0.00522 0.00531 0.00000 2081 CX14 0.00000 0.01596 0.00000 0.00000 -0.05766 2082 CY14 0.00000 0.00540 0.00000 0.00000 -0.03772 2083 CZ14 0.00144 0.00000 0.00522 -0.00531 0.00000 2084 HX15 0.00000 -0.01632 0.00000 0.00000 0.28191 2085 HY15 0.00000 0.00271 0.00000 0.00000 -0.01711 2086 HZ15 -0.00761 0.00000 0.55444 0.55378 0.00000 2087 HX16 0.00000 -0.01632 0.00000 0.00000 0.28191 2088 HY16 0.00000 0.00271 0.00000 0.00000 -0.01711 2089 HZ16 -0.00761 0.00000 0.55444 -0.55378 0.00000 2090 HX17 0.00000 0.03918 0.00000 0.00000 -0.16853 2091 HY17 0.00000 -0.06784 0.00000 0.00000 0.32274 2092 HZ17 -0.00005 0.00000 -0.22637 0.22550 0.00000 2093 HX18 0.00000 0.03918 0.00000 0.00000 -0.16853 2094 HY18 0.00000 -0.06784 0.00000 0.00000 0.32274 2095 HZ18 -0.00005 0.00000 -0.22637 -0.22550 0.00000 2096 HX19 0.00000 -0.05003 0.00000 0.00000 0.28039 2097 HY19 0.00000 0.01544 0.00000 0.00000 -0.08923 2098 HZ19 -0.01718 0.00000 0.30909 -0.30835 0.00000 2099 HX20 0.00000 -0.05003 0.00000 0.00000 0.28039 2100 HY20 0.00000 0.01544 0.00000 0.00000 -0.08923 2101 HZ20 -0.01718 0.00000 0.30909 0.30835 0.00000 2102 2103 26 Ag 27 Bu 28 Ag 29 Bu 30 Ag 2104 Wavenumbers [cm-1] 1124.25 1206.12 1262.73 1284.79 1297.25 2105 Intensities [km/mol] 0.00 1.60 0.00 0.05 0.00 2106 Intensities [relative] 0.00 1.63 0.00 0.05 0.00 2107 CX1 -0.05561 -0.04273 -0.06684 0.12997 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0.00000 0.00000 2187 CX6 -0.06625 0.03438 0.02314 -0.01000 0.09906 2188 CY6 -0.04539 0.01228 0.01429 -0.01077 0.00930 2189 CZ6 0.00000 0.00000 0.00000 0.00000 0.00000 2190 CX7 -0.03379 -0.02761 -0.01008 -0.00157 -0.04160 2191 CY7 -0.04501 -0.04620 -0.06269 -0.05193 0.00113 2192 CZ7 0.00000 0.00000 0.00000 0.00000 0.00000 2193 CX8 -0.03379 0.02761 -0.01008 0.00157 -0.04160 2194 CY8 -0.04501 0.04620 -0.06269 0.05193 0.00113 2195 CZ8 0.00000 0.00000 0.00000 0.00000 0.00000 2196 HX9 -0.05739 -0.28295 -0.02763 0.14512 -0.19401 2197 HY9 -0.04079 -0.24888 -0.02868 0.11501 -0.24438 2198 HZ9 0.00000 0.00000 0.00000 0.00000 0.00000 2199 HX10 -0.05739 0.28295 -0.02763 -0.14512 -0.19401 2200 HY10 -0.04079 0.24888 -0.02868 -0.11501 -0.24438 2201 HZ10 0.00000 0.00000 0.00000 0.00000 0.00000 2202 HX11 -0.16622 0.35160 0.01130 -0.17937 0.14548 2203 HY11 0.03732 -0.12822 -0.01904 0.06172 -0.14236 2204 HZ11 0.00000 0.00000 0.00000 0.00000 0.00000 2205 HX12 -0.16622 -0.35160 0.01130 0.17937 0.14548 2206 HY12 0.03732 0.12822 -0.01904 -0.06172 -0.14236 2207 HZ12 0.00000 0.00000 0.00000 0.00000 0.00000 2208 CX13 0.01236 0.00930 -0.01162 -0.01559 0.02187 2209 CY13 0.02561 0.03621 0.07277 0.06796 -0.00948 2210 CZ13 0.00000 0.00000 0.00000 0.00000 0.00000 2211 CX14 0.01236 -0.00930 -0.01162 0.01559 0.02187 2212 CY14 0.02561 -0.03621 0.07277 -0.06796 -0.00948 2213 CZ14 0.00000 0.00000 0.00000 0.00000 0.00000 2214 HX15 -0.06055 0.15480 0.49140 0.46965 -0.04727 2215 HY15 -0.04372 -0.09278 -0.18816 -0.16979 0.00537 2216 HZ15 0.00000 0.00000 0.00000 0.00000 0.00000 2217 HX16 -0.06055 -0.15480 0.49140 -0.46965 -0.04727 2218 HY16 -0.04372 0.09278 -0.18816 0.16979 0.00537 2219 HZ16 0.00000 0.00000 0.00000 0.00000 0.00000 2220 HX17 0.03778 -0.02703 -0.00430 0.00994 0.05978 2221 HY17 -0.06305 0.03018 0.01939 -0.02118 -0.11488 2222 HZ17 0.00000 0.00000 0.00000 0.00000 0.00000 2223 HX18 0.03778 0.02703 -0.00430 -0.00994 0.05978 2224 HY18 -0.06305 -0.03018 0.01939 0.02118 -0.11488 2225 HZ18 0.00000 0.00000 0.00000 0.00000 0.00000 2226 HX19 -0.11314 0.14513 -0.25853 0.22761 0.08187 2227 HY19 0.04748 -0.06483 0.12338 -0.11228 -0.02423 2228 HZ19 0.00000 0.00000 0.00000 0.00000 0.00000 2229 HX20 -0.11314 -0.14513 -0.25853 -0.22761 0.08187 2230 HY20 0.04748 0.06483 0.12338 0.11228 -0.02423 2231 HZ20 0.00000 0.00000 0.00000 0.00000 0.00000 2232 2233 36 Ag 37 Bu 38 Bu 39 Ag 40 Ag 2234 Wavenumbers [cm-1] 1576.70 1587.05 1640.49 1691.57 1739.33 2235 Intensities [km/mol] 0.00 0.69 15.09 0.00 0.00 2236 Intensities [relative] 0.00 0.70 15.36 0.00 0.00 2237 CX1 0.02636 -0.01528 0.10228 -0.01786 -0.07962 2238 CY1 0.02298 0.03714 0.02484 0.13304 -0.01048 2239 CZ1 0.00000 0.00000 0.00000 0.00000 0.00000 2240 CX2 0.02568 -0.03341 -0.07277 0.05713 0.12285 2241 CY2 -0.01352 0.00171 0.04960 -0.07411 -0.01217 2242 CZ2 0.00000 0.00000 0.00000 0.00000 0.00000 2243 CX3 -0.00167 0.01744 -0.04381 0.02416 -0.11195 2244 CY3 0.01820 -0.02219 -0.07262 0.08777 -0.04857 2245 CZ3 0.00000 0.00000 0.00000 0.00000 0.00000 2246 CX4 -0.02636 -0.01528 0.10228 0.01786 0.07962 2247 CY4 -0.02298 0.03714 0.02484 -0.13304 0.01048 2248 CZ4 0.00000 0.00000 0.00000 0.00000 0.00000 2249 CX5 -0.02568 -0.03341 -0.07277 -0.05713 -0.12285 2250 CY5 0.01352 0.00171 0.04960 0.07411 0.01217 2251 CZ5 0.00000 0.00000 0.00000 0.00000 0.00000 2252 CX6 0.00167 0.01744 -0.04381 -0.02416 0.11195 2253 CY6 -0.01820 -0.02219 -0.07262 -0.08777 0.04857 2254 CZ6 0.00000 0.00000 0.00000 0.00000 0.00000 2255 CX7 -0.08725 0.07130 -0.02385 -0.00933 0.02196 2256 CY7 0.02757 -0.03197 -0.01161 -0.00595 -0.00374 2257 CZ7 0.00000 0.00000 0.00000 0.00000 0.00000 2258 CX8 0.08725 0.07130 -0.02385 0.00933 -0.02196 2259 CY8 -0.02757 -0.03197 -0.01161 0.00595 0.00374 2260 CZ8 0.00000 0.00000 0.00000 0.00000 0.00000 2261 HX9 0.03312 0.04675 0.23825 0.14083 -0.09681 2262 HY9 0.00357 -0.00730 0.14314 0.03157 -0.12852 2263 HZ9 0.00000 0.00000 0.00000 0.00000 0.00000 2264 HX10 -0.03312 0.04675 0.23825 -0.14083 0.09681 2265 HY10 -0.00357 -0.00730 0.14314 -0.03157 0.12852 2266 HZ10 0.00000 0.00000 0.00000 0.00000 0.00000 2267 HX11 -0.04686 0.11562 0.27971 -0.13324 -0.12998 2268 HY11 0.01280 -0.05640 -0.07210 -0.01416 0.08820 2269 HZ11 0.00000 0.00000 0.00000 0.00000 0.00000 2270 HX12 0.04686 0.11562 0.27971 0.13324 0.12998 2271 HY12 -0.01280 -0.05640 -0.07210 0.01416 -0.08820 2272 HZ12 0.00000 0.00000 0.00000 0.00000 0.00000 2273 CX13 0.00222 0.00679 -0.01130 0.02373 -0.00983 2274 CY13 0.01509 -0.01887 0.01271 -0.01627 0.00631 2275 CZ13 0.00000 0.00000 0.00000 0.00000 0.00000 2276 CX14 -0.00222 0.00679 -0.01130 -0.02373 0.00983 2277 CY14 -0.01509 -0.01887 0.01271 0.01627 -0.00631 2278 CZ14 0.00000 0.00000 0.00000 0.00000 0.00000 2279 HX15 0.18167 -0.22053 -0.01502 -0.08314 -0.02075 2280 HY15 -0.03075 0.03215 -0.01689 0.01299 0.00565 2281 HZ15 0.00000 0.00000 0.00000 0.00000 0.00000 2282 HX16 -0.18167 -0.22053 -0.01502 0.08314 0.02075 2283 HY16 0.03075 0.03215 -0.01689 -0.01299 -0.00565 2284 HZ16 0.00000 0.00000 0.00000 0.00000 0.00000 2285 HX17 -0.14201 -0.12629 0.01871 0.00597 0.00314 2286 HY17 0.40802 0.38695 -0.08916 -0.08636 0.01917 2287 HZ17 0.00000 0.00000 0.00000 0.00000 0.00000 2288 HX18 0.14201 -0.12629 0.01871 -0.00597 -0.00314 2289 HY18 -0.40802 0.38695 -0.08916 0.08636 -0.01917 2290 HZ18 0.00000 0.00000 0.00000 0.00000 0.00000 2291 HX19 -0.37127 -0.37368 0.06759 0.11634 -0.03470 2292 HY19 0.05500 0.05180 0.00016 -0.00537 -0.00074 2293 HZ19 0.00000 0.00000 0.00000 0.00000 0.00000 2294 HX20 0.37127 -0.37368 0.06759 -0.11634 0.03470 2295 HY20 -0.05500 0.05180 0.00016 0.00537 0.00074 2296 HZ20 0.00000 0.00000 0.00000 0.00000 0.00000 2297 2298 41 Ag 42 Bu 43 Bu 44 Ag 45 Bu 2299 Wavenumbers [cm-1] 1819.66 1820.94 3395.37 3396.12 3435.25 2300 Intensities [km/mol] 0.00 1.59 98.24 0.00 4.10 2301 Intensities [relative] 0.00 1.61 100.00 0.00 4.18 2302 CX1 -0.00967 -0.02390 -0.00004 0.00007 0.00162 2303 CY1 0.02944 0.01407 -0.00018 0.00016 0.00033 2304 CZ1 0.00000 0.00000 0.00000 0.00000 0.00000 2305 CX2 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-0.01033 -0.05783 2325 CZ8 0.00000 0.00000 0.00000 0.00000 0.00000 2326 HX9 0.01284 -0.02059 0.00938 -0.00676 -0.00014 2327 HY9 0.00437 -0.02784 -0.01218 0.00893 -0.00016 2328 HZ9 0.00000 0.00000 0.00000 0.00000 0.00000 2329 HX10 -0.01284 -0.02059 0.00938 0.00676 -0.00014 2330 HY10 -0.00437 -0.02784 -0.01218 -0.00893 -0.00016 2331 HZ10 0.00000 0.00000 0.00000 0.00000 0.00000 2332 HX11 0.00397 0.00657 0.00265 -0.00006 0.00159 2333 HY11 -0.02099 -0.01109 0.00830 -0.00077 0.00793 2334 HZ11 0.00000 0.00000 0.00000 0.00000 0.00000 2335 HX12 -0.00397 0.00657 0.00265 0.00006 0.00159 2336 HY12 0.02099 -0.01109 0.00830 0.00077 0.00793 2337 HZ12 0.00000 0.00000 0.00000 0.00000 0.00000 2338 CX13 -0.09289 -0.09427 0.03595 -0.03598 -0.00984 2339 CY13 0.07558 0.07632 -0.03002 0.02998 0.01377 2340 CZ13 0.00000 0.00000 0.00000 0.00000 0.00000 2341 CX14 0.09289 -0.09427 0.03595 0.03598 -0.00984 2342 CY14 -0.07558 0.07632 -0.03002 -0.02998 0.01377 2343 CZ14 0.00000 0.00000 0.00000 0.00000 0.00000 2344 HX15 -0.14669 -0.14301 0.03807 -0.03776 0.14614 2345 HY15 -0.02756 -0.02658 0.16849 -0.16678 0.63290 2346 HZ15 0.00000 0.00000 0.00000 0.00000 0.00000 2347 HX16 0.14669 -0.14301 0.03807 0.03776 0.14614 2348 HY16 0.02756 -0.02658 0.16849 0.16678 0.63290 2349 HZ16 0.00000 0.00000 0.00000 0.00000 0.00000 2350 HX17 0.03519 -0.03665 -0.45122 -0.45150 0.08926 2351 HY17 0.17797 -0.17778 -0.14301 -0.14319 0.02822 2352 HZ17 0.00000 0.00000 0.00000 0.00000 0.00000 2353 HX18 -0.03519 -0.03665 -0.45122 0.45150 0.08926 2354 HY18 -0.17797 -0.17778 -0.14301 0.14319 0.02822 2355 HZ18 0.00000 0.00000 0.00000 0.00000 0.00000 2356 HX19 -0.21195 0.21597 0.07768 0.07775 -0.02644 2357 HY19 -0.04516 0.04538 0.45567 0.45623 -0.14226 2358 HZ19 0.00000 0.00000 0.00000 0.00000 0.00000 2359 HX20 0.21195 0.21597 0.07768 -0.07775 -0.02644 2360 HY20 0.04516 0.04538 0.45567 -0.45623 -0.14226 2361 HZ20 0.00000 0.00000 0.00000 0.00000 0.00000 2362 2363 46 Ag 47 Bu 48 Ag 49 Bu 50 Ag 2364 Wavenumbers [cm-1] 3435.29 3444.72 3448.17 3464.62 3467.52 2365 Intensities [km/mol] 0.00 0.80 0.00 6.05 0.00 2366 Intensities [relative] 0.00 0.82 0.00 6.16 0.00 2367 CX1 0.00158 -0.00212 -0.00135 -0.00021 0.00220 2368 CY1 0.00032 0.00075 0.00272 0.00385 0.00124 2369 CZ1 0.00000 0.00000 0.00000 0.00000 0.00000 2370 CX2 -0.00063 -0.01668 -0.01712 -0.01311 0.01269 2371 CY2 -0.00173 -0.04913 -0.04919 -0.02749 0.02764 2372 CZ2 0.00000 0.00000 0.00000 0.00000 0.00000 2373 CX3 -0.00067 -0.01549 -0.01554 0.03454 -0.03464 2374 CY3 0.00054 0.02348 0.02280 -0.04025 0.04072 2375 CZ3 0.00000 0.00000 0.00000 0.00000 0.00000 2376 CX4 -0.00158 -0.00212 0.00135 -0.00021 -0.00220 2377 CY4 -0.00032 0.00075 -0.00272 0.00385 -0.00124 2378 CZ4 0.00000 0.00000 0.00000 0.00000 0.00000 2379 CX5 0.00063 -0.01668 0.01712 -0.01311 -0.01269 2380 CY5 0.00173 -0.04913 0.04919 -0.02749 -0.02764 2381 CZ5 0.00000 0.00000 0.00000 0.00000 0.00000 2382 CX6 0.00067 -0.01549 0.01554 0.03454 0.03464 2383 CY6 -0.00054 0.02348 -0.02280 -0.04025 -0.04072 2384 CZ6 0.00000 0.00000 0.00000 0.00000 0.00000 2385 CX7 -0.00954 0.00010 0.00032 0.00010 -0.00004 2386 CY7 -0.05783 0.00104 0.00183 -0.00008 -0.00071 2387 CZ7 0.00000 0.00000 0.00000 0.00000 0.00000 2388 CX8 0.00954 0.00010 -0.00032 0.00010 0.00004 2389 CY8 0.05783 0.00104 -0.00183 -0.00008 0.00071 2390 CZ8 0.00000 0.00000 0.00000 0.00000 0.00000 2391 HX9 -0.00474 0.20509 -0.20345 -0.36963 -0.37059 2392 HY9 0.00619 -0.25626 0.25295 0.45644 0.45811 2393 HZ9 0.00000 0.00000 0.00000 0.00000 0.00000 2394 HX10 0.00474 0.20509 0.20345 -0.36963 0.37059 2395 HY10 -0.00619 -0.25626 -0.25295 0.45644 -0.45811 2396 HZ10 0.00000 0.00000 0.00000 0.00000 0.00000 2397 HX11 0.00652 0.20313 0.20422 0.11410 -0.11209 2398 HY11 0.02094 0.55243 0.55395 0.30526 -0.30159 2399 HZ11 0.00000 0.00000 0.00000 0.00000 0.00000 2400 HX12 -0.00652 0.20313 -0.20422 0.11410 0.11209 2401 HY12 -0.02094 0.55243 -0.55395 0.30526 0.30159 2402 HZ12 0.00000 0.00000 0.00000 0.00000 0.00000 2403 CX13 -0.00971 -0.00083 0.00089 0.00100 0.00097 2404 CY13 0.01371 0.00021 -0.00033 0.00013 0.00028 2405 CZ13 0.00000 0.00000 0.00000 0.00000 0.00000 2406 CX14 0.00971 -0.00083 -0.00089 0.00100 -0.00097 2407 CY14 -0.01371 0.00021 0.00033 0.00013 -0.00028 2408 CZ14 0.00000 0.00000 0.00000 0.00000 0.00000 2409 HX15 0.14620 -0.00071 -0.00393 -0.00067 -0.00029 2410 HY15 0.63304 -0.01027 -0.02076 -0.00181 0.00554 2411 HZ15 0.00000 0.00000 0.00000 0.00000 0.00000 2412 HX16 -0.14620 -0.00071 0.00393 -0.00067 0.00029 2413 HY16 -0.63304 -0.01027 0.02076 -0.00181 -0.00554 2414 HZ16 0.00000 0.00000 0.00000 0.00000 0.00000 2415 HX17 -0.08780 0.01111 0.00791 -0.01012 0.01096 2416 HY17 -0.02776 0.00321 0.00254 -0.00310 0.00309 2417 HZ17 0.00000 0.00000 0.00000 0.00000 0.00000 2418 HX18 0.08780 0.01111 -0.00791 -0.01012 -0.01096 2419 HY18 0.02776 0.00321 -0.00254 -0.00310 -0.00309 2420 HZ18 0.00000 0.00000 0.00000 0.00000 0.00000 2421 HX19 0.02623 -0.00111 -0.00090 0.00035 -0.00005 2422 HY19 0.14093 -0.00711 -0.00638 0.00408 -0.00215 2423 HZ19 0.00000 0.00000 0.00000 0.00000 0.00000 2424 HX20 -0.02623 -0.00111 0.00090 0.00035 0.00005 2425 HY20 -0.14093 -0.00711 0.00638 0.00408 0.00215 2426 HZ20 0.00000 0.00000 0.00000 0.00000 0.00000 2427 2428 51 Bu 52 Ag 2429 Wavenumbers [cm-1] 3546.79 3546.80 2430 Intensities [km/mol] 0.01 0.00 2431 Intensities [relative] 0.01 0.00 2432 CX1 0.00032 -0.00032 2433 CY1 -0.00014 0.00015 2434 CZ1 0.00000 0.00000 2435 CX2 -0.00002 -0.00007 2436 CY2 0.00003 -0.00009 2437 CZ2 0.00000 0.00000 2438 CX3 0.00025 0.00034 2439 CY3 -0.00031 -0.00039 2440 CZ3 0.00000 0.00000 2441 CX4 0.00032 0.00032 2442 CY4 -0.00014 -0.00015 2443 CZ4 0.00000 0.00000 2444 CX5 -0.00002 0.00007 2445 CY5 0.00003 0.00009 2446 CZ5 0.00000 0.00000 2447 CX6 0.00025 -0.00034 2448 CY6 -0.00031 0.00039 2449 CZ6 0.00000 0.00000 2450 CX7 -0.00067 0.00067 2451 CY7 -0.00324 0.00325 2452 CZ7 0.00000 0.00000 2453 CX8 -0.00067 -0.00067 2454 CY8 -0.00324 -0.00325 2455 CZ8 0.00000 0.00000 2456 HX9 -0.00337 0.00421 2457 HY9 0.00480 -0.00580 2458 HZ9 0.00000 0.00000 2459 HX10 -0.00337 -0.00421 2460 HY10 0.00480 0.00580 2461 HZ10 0.00000 0.00000 2462 HX11 -0.00004 0.00026 2463 HY11 0.00023 0.00060 2464 HZ11 0.00000 0.00000 2465 HX12 -0.00004 -0.00026 2466 HY12 0.00023 -0.00060 2467 HZ12 0.00000 0.00000 2468 CX13 -0.04417 0.04417 2469 CY13 -0.05018 0.05017 2470 CZ13 0.00000 0.00000 2471 CX14 -0.04417 -0.04417 2472 CY14 -0.05018 -0.05017 2473 CZ14 0.00000 0.00000 2474 HX15 0.00666 -0.00668 2475 HY15 0.03723 -0.03731 2476 HZ15 0.00000 0.00000 2477 HX16 0.00666 0.00668 2478 HY16 0.03723 0.03731 2479 HZ16 0.00000 0.00000 2480 HX17 0.45024 0.45027 2481 HY17 0.13639 0.13639 2482 HZ17 0.00000 0.00000 2483 HX18 0.45024 -0.45027 2484 HY18 0.13639 -0.13639 2485 HZ18 0.00000 0.00000 2486 HX19 0.07441 0.07440 2487 HY19 0.46298 0.46294 2488 HZ19 0.00000 0.00000 2489 HX20 0.07441 -0.07440 2490 HY20 0.46298 -0.46294 2491 HZ20 0.00000 0.00000 2492 2493 2494 Normal Modes of low/zero frequencies 2495 2496 1 2 3 4 5 2497 Wavenumbers [cm-1] 0.00 0.00 0.00 0.00 0.00 2498 Intensities [km/mol] 0.00 0.00 0.00 0.00 0.00 2499 Intensities [relative] 0.00 0.00 0.00 0.00 0.00 2500 CX1 0.08785 0.00404 -0.00045 -0.00041 -0.00079 2501 CY1 -0.00535 0.06889 0.03533 0.00109 0.04439 2502 CZ1 0.00560 -0.05334 0.00738 -0.01795 -0.01057 2503 CX2 0.09187 -0.01074 -0.02698 0.01947 0.00499 2504 CY2 -0.00190 0.05619 0.01252 0.01818 0.04935 2505 CZ2 0.00526 -0.03253 0.02955 0.05142 -0.08520 2506 CX3 0.09102 -0.00762 -0.02138 0.01527 0.00377 2507 CY3 0.00325 0.03724 -0.02151 0.04368 0.05676 2508 CZ3 0.00467 -0.03896 0.05745 0.07327 -0.06214 2509 CX4 0.08610 0.01049 0.01114 -0.00909 -0.00331 2510 CY4 0.00519 0.03009 -0.03434 0.05329 0.05955 2511 CZ4 0.00440 -0.06662 0.06448 0.02657 0.03699 2512 CX5 0.08209 0.02527 0.03767 -0.02897 -0.00909 2513 CY5 0.00174 0.04280 -0.01153 0.03620 0.05459 2514 CZ5 0.00474 -0.08743 0.04231 -0.04279 0.11161 2515 CX6 0.08293 0.02215 0.03207 -0.02478 -0.00787 2516 CY6 -0.00340 0.06175 0.02250 0.01070 0.04718 2517 CZ6 0.00533 -0.08099 0.01441 -0.06465 0.08855 2518 CX7 0.08896 -0.00005 -0.00779 0.00509 0.00081 2519 CY7 -0.01081 0.08900 0.07143 -0.02596 0.03653 2520 CZ7 0.00622 -0.04535 -0.02205 -0.03860 -0.03920 2521 CX8 0.08499 0.01458 0.01848 -0.01459 -0.00491 2522 CY8 0.01065 0.00999 -0.07044 0.08034 0.06741 2523 CZ8 0.00378 -0.07461 0.09391 0.04722 0.06562 2524 HX9 0.07975 0.03388 0.05313 -0.04055 -0.01245 2525 HY9 -0.00596 0.07116 0.03940 -0.00196 0.04350 2526 HZ9 0.00558 -0.09757 -0.00218 -0.11857 0.14799 2527 HX10 0.09420 -0.01935 -0.04244 0.03105 0.00835 2528 HY10 0.00581 0.02783 -0.03841 0.05634 0.06044 2529 HZ10 0.00442 -0.02239 0.07403 0.12719 -0.12157 2530 HX11 0.09570 -0.02485 -0.05233 0.03846 0.01050 2531 HY11 -0.00331 0.06141 0.02190 0.01116 0.04731 2532 HZ11 0.00546 -0.01101 0.02460 0.08840 -0.16234 2533 HX12 0.07825 0.03938 0.06302 -0.04797 -0.01461 2534 HY12 0.00316 0.03758 -0.02091 0.04323 0.05663 2535 HZ12 0.00454 -0.10895 0.04726 -0.07978 0.18876 2536 CX13 0.08563 0.01224 0.01428 -0.01145 -0.00400 2537 CY13 -0.01453 0.10271 0.09606 -0.04441 0.03117 2538 CZ13 0.00659 -0.06236 -0.04523 -0.10161 0.02180 2539 CX14 0.08833 0.00229 -0.00359 0.00194 -0.00011 2540 CY14 0.01438 -0.00372 -0.09507 0.09879 0.07277 2541 CZ14 0.00341 -0.05760 0.11709 0.11023 0.00462 2542 HX15 0.09295 -0.01474 -0.03417 0.02486 0.00655 2543 HY15 -0.01172 0.09238 0.07750 -0.03050 0.03521 2544 HZ15 0.00636 -0.02314 -0.02411 0.00336 -0.11880 2545 HX16 0.08100 0.02927 0.04486 -0.03436 -0.01065 2546 HY16 0.01157 0.00661 -0.07651 0.08489 0.06873 2547 HZ16 0.00364 -0.09681 0.09597 0.00526 0.14522 2548 HX17 0.08714 0.00667 0.00427 -0.00395 -0.00182 2549 HY17 0.01828 -0.01809 -0.12086 0.11812 0.07839 2550 HZ17 0.00296 -0.06547 0.13782 0.12027 0.03285 2551 HX18 0.08681 0.00786 0.00642 -0.00556 -0.00229 2552 HY18 -0.01843 0.11708 0.12185 -0.06374 0.02555 2553 HZ18 0.00704 -0.05448 -0.06596 -0.11165 -0.00643 2554 HX19 0.09235 -0.01253 -0.03021 0.02189 0.00569 2555 HY19 0.01373 -0.00133 -0.09077 0.09557 0.07184 2556 HZ19 0.00352 -0.03529 0.11654 0.15428 -0.07535 2557 HX20 0.08160 0.02706 0.04090 -0.03139 -0.00979 2558 HY20 -0.01388 0.10032 0.09176 -0.04119 0.03210 2559 HZ20 0.00648 -0.08467 -0.04468 -0.14566 0.10176 2560 2561 6 7 8 2562 Wavenumbers [cm-1] 0.00 50.28 83.62 2563 Intensities [km/mol] 0.00 0.00 0.00 2564 Intensities [relative] 0.00 0.00 0.00 2565 CX1 -0.00332 0.00000 0.00000 2566 CY1 0.04530 0.00000 0.00000 2567 CZ1 0.08683 -0.04491 -0.05445 2568 CX2 -0.00559 0.00000 0.00000 2569 CY2 0.04335 0.00000 0.00000 2570 CZ2 0.10929 -0.05801 0.02614 2571 CX3 -0.00511 0.00000 0.00000 2572 CY3 0.04044 0.00000 0.00000 2573 CZ3 0.07413 -0.05416 0.08394 2574 CX4 -0.00233 0.00000 0.00000 2575 CY4 0.03934 0.00000 0.00000 2576 CZ4 0.01466 -0.04491 0.05445 2577 CX5 -0.00007 0.00000 0.00000 2578 CY5 0.04129 0.00000 0.00000 2579 CZ5 -0.00781 -0.05801 -0.02614 2580 CX6 -0.00055 0.00000 0.00000 2581 CY6 0.04420 0.00000 0.00000 2582 CZ6 0.02736 -0.05416 -0.08394 2583 CX7 -0.00395 0.00000 0.00000 2584 CY7 0.04838 0.00000 0.00000 2585 CZ7 0.12626 -0.01155 -0.08800 2586 CX8 -0.00171 0.00000 0.00000 2587 CY8 0.03626 0.00000 0.00000 2588 CZ8 -0.02477 -0.01155 0.08800 2589 HX9 0.00125 0.00000 0.00000 2590 HY9 0.04564 0.00000 0.00000 2591 HZ9 0.00859 -0.05803 -0.15759 2592 HX10 -0.00691 0.00000 0.00000 2593 HY10 0.03899 0.00000 0.00000 2594 HZ10 0.09290 -0.05803 0.15759 2595 HX11 -0.00776 0.00000 0.00000 2596 HY11 0.04415 0.00000 0.00000 2597 HZ11 0.15515 -0.06238 0.05263 2598 HX12 0.00210 0.00000 0.00000 2599 HY12 0.04049 0.00000 0.00000 2600 HZ12 -0.05367 -0.06238 -0.05263 2601 CX13 -0.00207 0.00000 0.00000 2602 CY13 0.05049 0.00000 0.00000 2603 CZ13 0.11200 0.15089 0.09298 2604 CX14 -0.00359 0.00000 0.00000 2605 CY14 0.03415 0.00000 0.00000 2606 CZ14 -0.01051 0.15089 -0.09298 2607 HX15 -0.00621 0.00000 0.00000 2608 HY15 0.04890 0.00000 0.00000 2609 HZ15 0.17110 -0.11311 -0.24843 2610 HX16 0.00055 0.00000 0.00000 2611 HY16 0.03574 0.00000 0.00000 2612 HZ16 -0.06961 -0.11311 0.24843 2613 HX17 -0.00292 0.00000 0.00000 2614 HY17 0.03195 0.00000 0.00000 2615 HZ17 -0.04266 0.17223 -0.06340 2616 HX18 -0.00274 0.00000 0.00000 2617 HY18 0.05269 0.00000 0.00000 2618 HZ18 0.14414 0.17223 0.06340 2619 HX19 -0.00587 0.00000 0.00000 2620 HY19 0.03452 0.00000 0.00000 2621 HZ19 0.03331 0.27264 -0.28280 2622 HX20 0.00021 0.00000 0.00000 2623 HY20 0.05012 0.00000 0.00000 2624 HZ20 0.06818 0.27264 0.28280 2625 2626 2627 Zero point energy: 0.17704814 [H] 38857.57 [1/CM] 464.84 [KJ/MOL] 2628 2629 Recomputing wavefunction at initial geometry 2630 2631 2632 ********************************************************************************************************************************** 2633 DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2634 1 21 8.29 500 610 700 900 703 950 970 1001 1100 1400 2635 VAR BASINP GEOM SYMINP GEOM ZMAT AOBASIS BASIS S T 2636 1410 1200 1210 1080 1600 129 960 1650 1300 1700 2637 V H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 2638 1800 2639 GRID 2640 2641 2 15 1.85 700 1000 1800 1801 2100 701 702 1001 1800(1) 1801(1) 2642 GEOM BASIS GRID GRID RKS GEOM GEOM BASIS GRID GRID 2643 2101 5300 5400 5450 703 2644 RKS HESS FREQ NMOD GEOM 2645 2646 PROGRAMS * TOTAL KS KS KS KS KS KS KS KS KS KS 2647 CPU TIMES * 2279.58 24.14 25.80 25.74 25.74 24.14 24.36 25.69 24.22 24.13 28.89 2648 REAL TIME * 3139.06 SEC 2649 DISK USED * 27.07 MB 2650 ********************************************************************************************************************************** 2651 2652 KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF 2653 -382.05071119 -382.05070994 -382.05069045 -382.05069045 -382.05070881 -382.05070603 -382.05070994 -382.05070627 2654 ********************************************************************************************************************************** 2655 Variable memory released 2656