1 2 Primary working directories : /tmp/molpro.Z8sMWBCiar 3 Secondary working directories : /tmp/molpro.Z8sMWBCiar 4 Wavefunction directory : /home/eric/wfu/ 5 Main file repository : /tmp/molpro.Z8sMWBCiar/ 6 7 id : cfopitt 8 9 Nodes nprocs 10 osmium 1 11 12 Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 13 default implementation of scratch files=df 14 15 16 Variables initialized (930), CPU time= 0.01 sec 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 Commands initialized (760), CPU time= 0.00 sec, 617 directives. 44 Default parameters read. Elapsed time= 0.03 sec 45 46 Checking input... 47 Passed 481 49 50 51 *** PROGRAM SYSTEM MOLPRO *** 52 Copyright, TTI GmbH Stuttgart, 2015 53 Version 2018.2 linked Nov 10 2018 21:55:55 54 55 56 ********************************************************************************************************************************** 57 LABEL * 58 64 bit serial version DATE: 16-May-19 TIME: 22:47:19 59 ********************************************************************************************************************************** 60 61 SHA1: 5ea806b172b3d20b18658228ad0b1c212d33fc17 62 ********************************************************************************************************************************** 63 64 Variable memory set to 8000000 words, buffer space 65 66 SETTING BASIS = STO-3G 67 68 69 Recomputing integrals since basis changed 70 71 72 Using spherical harmonics 73 74 Library entry C S STO-3G selected for orbital group 1 75 Library entry C P STO-3G selected for orbital group 1 76 Library entry H S STO-3G selected for orbital group 2 77 78 79 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 80 81 Geometry written to block 1 of record 700 82 83 84 Point group C2h 85 86 87 88 ATOMIC COORDINATES 89 90 NR ATOM CHARGE X Y Z 91 92 1 C 6.00 2.676555196 0.445053706 0.000000000 93 2 C 6.00 -2.676555196 -0.445053706 0.000000000 94 3 C 6.00 0.924078993 2.483895633 0.000000000 95 4 C 6.00 -0.924078993 -2.483895633 0.000000000 96 5 C 6.00 -1.690889476 2.053616421 0.000000000 97 6 C 6.00 1.690889476 -2.053616421 0.000000000 98 7 C 6.00 5.450228391 1.009227716 0.000000000 99 8 C 6.00 -5.450228391 -1.009227716 0.000000000 100 9 H 1.00 2.989238583 -3.671322738 0.000000000 101 10 H 1.00 -2.989238583 3.671322738 0.000000000 102 11 H 1.00 1.644335652 4.431401802 0.000000000 103 12 H 1.00 -1.644335652 -4.431401802 0.000000000 104 13 C 6.00 7.342395576 -0.686494828 0.000000000 105 14 C 6.00 -7.342395576 0.686494828 0.000000000 106 15 H 1.00 5.916512796 3.036218972 0.000000000 107 16 H 1.00 -5.916512796 -3.036218972 0.000000000 108 17 H 1.00 -9.324413930 0.082721266 0.000000000 109 18 H 1.00 9.324413930 -0.082721266 0.000000000 110 19 H 1.00 -7.012025928 2.731625597 0.000000000 111 20 H 1.00 7.012025928 -2.731625597 0.000000000 112 113 Bond lengths in Bohr (Angstrom) 114 115 1-3 2.688503161 1-6 2.686054600 1-7 2.830469097 2-4 2.688503161 2-5 2.686054600 116 ( 1.422694604) ( 1.421398882) ( 1.497819742) ( 1.422694604) ( 1.421398882) 117 118 2- 8 2.830469097 3- 5 2.650132128 3-11 2.076427204 4- 6 2.650132128 4-12 2.076427204 119 ( 1.497819742) ( 1.402389528) ( 1.098797956) ( 1.402389528) ( 1.098797956) 120 121 5-10 2.074291237 6- 9 2.074291237 7-13 2.540821049 7-15 2.079931416 8-14 2.540821049 122 ( 1.097667651) ( 1.097667651) ( 1.344544596) ( 1.100652306) ( 1.344544596) 123 124 8-16 2.079931416 13-18 2.071940942 13-20 2.071642818 14-17 2.071940942 14-19 2.071642818 125 ( 1.100652306) ( 1.096423929) ( 1.096266169) ( 1.096423929) ( 1.096266169) 126 127 Bond angles 128 129 1- 3- 5 121.33655069 1- 3-11 119.02328488 1- 6- 4 120.87203890 1- 6- 9 119.72189484 130 131 1- 7-13 126.63663867 1- 7-15 114.45211469 2- 4- 6 121.33655069 2- 4-12 119.02328488 132 133 2- 5- 3 120.87203890 2- 5-10 119.72189484 2- 8-14 126.63663867 2- 8-16 114.45211469 134 135 3- 1- 6 117.79141041 3- 1- 7 119.18324005 3- 5-10 119.40606626 4- 2- 5 117.79141041 136 137 4- 2- 8 119.18324005 4- 6- 9 119.40606626 5- 2- 8 123.02534954 5- 3-11 119.64016443 138 139 6- 1- 7 123.02534954 6- 4-12 119.64016443 7-13-18 121.19185855 7-13-20 122.68979456 140 141 8-14-17 121.19185855 8-14-19 122.68979456 13- 7-15 118.91124664 14- 8-16 118.91124664 142 143 17-14-19 116.11834690 18-13-20 116.11834690 144 145 NUCLEAR CHARGE: 70 146 NUMBER OF PRIMITIVE AOS: 180 147 NUMBER OF SYMMETRY AOS: 180 148 NUMBER OF CONTRACTIONS: 60 ( 25Ag + 5Au + 25Bu + 5Bg ) 149 NUMBER OF CORE ORBITALS: 10 ( 5Ag + 0Au + 5Bu + 0Bg ) 150 NUMBER OF VALENCE ORBITALS: 50 ( 20Ag + 5Au + 20Bu + 5Bg ) 151 152 153 NUCLEAR REPULSION ENERGY 445.81039063 154 155 156 Eigenvalues of metric 157 158 1 0.193E+00 0.216E+00 0.224E+00 0.283E+00 0.298E+00 0.314E+00 0.321E+00 0.343E+00 159 2 0.676E+00 0.773E+00 0.842E+00 0.122E+01 0.152E+01 160 3 0.182E+00 0.195E+00 0.249E+00 0.262E+00 0.291E+00 0.299E+00 0.321E+00 0.360E+00 161 4 0.598E+00 0.759E+00 0.109E+01 0.118E+01 0.134E+01 162 163 164 Contracted 2-electron integrals neglected if value below 1.0D-11 165 AO integral compression algorithm 1 Integral accuracy 1.0D-11 166 167 2.884 MB (compressed) written to integral file ( 54.3%) 168 169 170 NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 529115. BUFFER LENGTH: 32768 171 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 529115 RECORD LENGTH: 524288 172 173 Memory used in sort: 1.09 MW 174 175 SORT1 READ 612696. AND WROTE 513244. INTEGRALS IN 2 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC 176 SORT2 READ 513244. AND WROTE 529115. INTEGRALS IN 11 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.03 SEC 177 178 FILE SIZES: FILE 1: 33.1 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 41.5 MBYTE 179 180 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 181 182 183 ********************************************************************************************************************************** 184 DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 185 1 19 32.44 500 610 700 900 950 970 1000 129 960 1100 186 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 187 1400 1410 1200 1210 1080 1600 1650 1300 1700 188 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 189 190 PROGRAMS * TOTAL INT 191 CPU TIMES * 0.50 0.44 192 REAL TIME * 0.55 SEC 193 DISK USED * 41.99 MB 194 ********************************************************************************************************************************** 195 196 Density functional group B3LYP=B88+DIRAC+LYP+VWN5 197 Functional: B88(Automatically generated (new) B88) Gradient terms: 1 198 Functional: DIRAC(Automatically generated (new) DIRAC) Gradient terms: 0 199 Functional: LYP(Automatically generated (new) LYP) Gradient terms: 1 200 Functional: VWN5(Automatically generated (new) VWN5) Gradient terms: 0 201 Use libxcgrid: F 202 Use grid at 1800.2 203 204 205 Exact exchange will be calculated, factor: 0.2000 206 207 Functional: B88 Factor: 0.7200 208 Functional: DIRAC Factor: 0.0800 209 Functional: LYP Factor: 0.8100 210 Functional: VWN5 Factor: 0.1900 211 212 Generated new metagrid on record 1800.2 with target accuracy 1.0D-06 and 23501 points in CPU time 0.6 213 Computed new grid on record 1800.1 in CPU time 0.6 214 52543 words reserved for DFT integration 215 216 PROGRAM * RKS-SCF (Restricted closed shell Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993 217 218 NUMBER OF ELECTRONS: 35+ 35- 219 CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-06 (Energy) 220 MAX. NUMBER OF ITERATIONS: 60 221 INTERPOLATION TYPE: DIIS 222 INTERPOLATION STEPS: 2 (START) 1 (STEP) 223 LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) 224 225 226 227 Use fine grid record 1800.2 for energy threshold 1.0D-06 228 Orbital guess generated from atomic densities. Full valence occupancy: 25 5 25 5 229 230 Molecular orbital dump at record 2100.2 231 232 Initial occupancy: 15 2 15 3 233 234 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 235 1 0.000D+00 0.000D+00 -381.51889526 1261.798592 0.00000 0.00000 0.00000 0 start 236 2 0.000D+00 0.315D-01 -381.42426772 1221.502371 0.00000 0.00000 0.00000 1 diag 237 3 0.118D+00 0.357D-01 -382.00764658 1237.486435 0.00000 0.00000 0.00000 2 diag 238 4 0.737D-01 0.103D-01 -382.04925800 1238.151030 0.00000 0.00000 0.00000 3 diag 239 5 0.188D-01 0.198D-02 -382.05057533 1238.131921 0.00000 0.00000 0.00000 4 diag 240 6 0.378D-02 0.688D-03 -382.05076708 1238.099648 0.00000 0.00000 0.00000 5 diag 241 7 0.118D-02 0.115D-03 -382.05077163 1238.102614 0.00000 0.00000 0.00000 6 diag 242 8 0.216D-03 0.411D-04 -382.05077230 1238.105981 0.00000 0.00000 0.00000 7 diag 243 9 0.641D-04 0.583D-05 -382.05077231 1238.107043 0.00000 0.00000 0.00000 8 diag 244 10 0.101D-04 0.136D-05 -382.05077231 1238.107126 0.00000 0.00000 0.00000 9 orth 245 11 0.235D-05 0.143D-06 -382.05077231 1238.107122 0.00000 0.00000 0.00000 9 diag 246 12 0.226D-06 0.125D-07 -382.05077231 1238.107118 0.00000 0.00000 0.00000 0 orth 247 248 Final occupancy: 15 2 15 3 249 250 !RKS STATE 1.1 Energy -382.050772311736 251 Nuclear energy 445.81039063 252 One-electron energy -1400.38895510 253 Two-electron energy 619.05355902 254 SCF exchange energy -55.29324741 Factor= 0.2000 255 Density functional -46.52576686 B88=-55.31223244 DIRAC=-49.79030431 LYP= -2.30531425 VWN5= -4.47595062 256 Virial quotient -1.01652358 257 !RKS STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 258 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 259 260 Orbital energies: 261 262 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 263 -10.016166 -10.004113 -10.002795 -10.001939 -9.988350 -0.805746 -0.714220 -0.584956 -0.555260 -0.506448 264 265 11.1 12.1 13.1 14.1 15.1 16.1 17.1 266 -0.453744 -0.392327 -0.343598 -0.289111 -0.283761 0.335743 0.384932 267 268 1.2 2.2 3.2 4.2 269 -0.320808 -0.208763 0.041013 0.093952 270 271 1.3 2.3 3.3 4.3 5.3 6.3 7.3 8.3 9.3 10.3 272 -10.016213 -10.004114 -10.002799 -10.002078 -9.988351 -0.750221 -0.696060 -0.663802 -0.527951 -0.435617 273 274 11.3 12.3 13.3 14.3 15.3 16.3 17.3 275 -0.406953 -0.394217 -0.370303 -0.347422 -0.307554 0.344270 0.382889 276 277 1.4 2.4 3.4 4.4 5.4 278 -0.259850 -0.191394 -0.149427 0.114193 0.276045 279 280 281 HOMO 3.4 -0.149427 = -4.0661eV 282 LUMO 3.2 0.041013 = 1.1160eV 283 LUMO-HOMO 0.190440 = 5.1821eV 284 285 286 ********************************************************************************************************************************** 287 DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 288 1 20 33.19 500 610 700 900 950 970 1000 129 960 1100 289 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 290 1400 1410 1200 1210 1080 1600 1650 1300 1700 1800 291 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER GRID 292 293 2 5 2.96 700 1000 520 1800 2100 294 GEOM BASIS MCVARS GRID RKS 295 296 PROGRAMS * TOTAL KS-SCF INT 297 CPU TIMES * 2.68 2.18 0.44 298 REAL TIME * 3.10 SEC 299 DISK USED * 41.99 MB 300 ********************************************************************************************************************************** 301 302 303 PROGRAM * HESSIAN 304 305 *** Long output written to logfile /home/eric/development/cclib_berquist/data/Molpro/basicMolpro2018/dvb_ir.log *** 306 307 308 Computing numerical hessian using default procedure for command KS-SCF 309 310 Symmetry elements for unique displacements: Z XY 311 312 Using no symmetry in wavefunction calculations 313 314 Running default procedure: KS-SCF000 315 316 317 Recomputing wavefunction at reference geometry 318 319 Numerically approximating hessian using central gradient differences 320 321 Task list generated. Total number of displacements: 50 322 323 5 tasks completed, CPU=28s Elapsed=28s 324 10 tasks completed, CPU=56s Elapsed=56s 325 15 tasks completed, CPU=1m 24s Elapsed=1m 24s 326 20 tasks completed, CPU=1m 52s Elapsed=1m 52s 327 25 tasks completed, CPU=2m 19s Elapsed=2m 19s 328 30 tasks completed, CPU=2m 45s Elapsed=2m 45s 329 35 tasks completed, CPU=3m 13s Elapsed=3m 13s 330 40 tasks completed, CPU=3m 41s Elapsed=3m 41s 331 45 tasks completed, CPU=4m 8s Elapsed=4m 8s 332 50 tasks completed, CPU=4m 35s Elapsed=4m 35s 333 334 Numerical KS-SCF000 hessian completed. CPU-time: 275.61 sec, Elapsed: 275.97 sec 335 336 KS-SCF hessian saved to record 5300.2 337 338 PROGRAM * FREQUENCIES (Calculation of harmonic vibrational spectra for KS-SCF) 339 340 341 Permanent Dipole Moment [debye] 342 1- 3 0.000000 0.000000 0.000000 343 344 Dipole Moment Norm 0.0000000 [debye] 345 346 Dipole Moment Derivatives [debye/ang] 347 1 2 3 4 5 6 7 8 348 1 0.8960109 -0.3495181 0.0000000 -0.8883060 0.3582051 0.0000000 -0.5510157 -0.5276539 349 2 -0.0045755 -0.7184893 0.0000000 0.3895601 0.1355522 0.0000000 -0.4731494 -0.1976572 350 3 0.0000000 0.0000000 0.1318467 0.0000000 0.0000000 -0.4359353 0.0000000 0.0000000 351 9 10 11 12 13 14 15 16 352 1 0.0000000 0.8960109 -0.3495181 0.0000000 -0.8883060 0.3582051 0.0000000 -0.5510157 353 2 0.0000000 -0.0045755 -0.7184893 0.0000000 0.3895601 0.1355522 0.0000000 -0.4731494 354 3 -0.3986734 0.0000000 0.0000000 0.1318467 0.0000000 0.0000000 -0.4359353 0.0000000 355 17 18 19 20 21 22 23 24 356 1 -0.5276539 0.0000000 0.9572487 1.6170998 0.0000000 0.9572487 1.6170998 0.0000000 357 2 -0.1976572 0.0000000 0.0898510 -0.0233026 0.0000000 0.0898510 -0.0233026 0.0000000 358 3 0.0000000 -0.3986734 0.0000000 0.0000000 -0.3781713 0.0000000 0.0000000 -0.3781713 359 25 26 27 28 29 30 31 32 360 1 0.1708762 0.0464138 0.0000000 0.1708762 0.0464138 0.0000000 0.1747265 -0.0937976 361 2 0.0505284 0.2991741 0.0000000 0.0505284 0.2991741 0.0000000 -0.0560045 0.2850598 362 3 0.0000000 0.0000000 0.3798154 0.0000000 0.0000000 0.3798154 0.0000000 0.0000000 363 33 34 35 36 37 38 39 40 364 1 0.0000000 0.1747265 -0.0937976 0.0000000 -1.2363597 -0.2676893 0.0000000 -1.2363597 365 2 0.0000000 -0.0560045 0.2850598 0.0000000 0.2158096 -0.1820205 0.0000000 0.2158096 366 3 0.3725547 0.0000000 0.0000000 0.3725547 0.0000000 0.0000000 -0.9818417 0.0000000 367 41 42 43 44 45 46 47 48 368 1 -0.2676893 0.0000000 -0.1472904 -0.3121914 0.0000000 -0.1472904 -0.3121914 0.0000000 369 2 -0.1820205 0.0000000 0.0919415 0.0964872 0.0000000 0.0919415 0.0964872 0.0000000 370 3 0.0000000 -0.9818417 0.0000000 0.0000000 0.3851547 0.0000000 0.0000000 0.3851547 371 49 50 51 52 53 54 55 56 372 1 0.5524559 0.2716520 0.0000000 0.5524559 0.2716520 0.0000000 0.0770984 -0.7468275 373 2 -0.2081697 0.1278481 0.0000000 -0.2081697 0.1278481 0.0000000 -0.0984315 0.1794976 374 3 0.0000000 0.0000000 0.4522157 0.0000000 0.0000000 0.4522157 0.0000000 0.0000000 375 57 58 59 60 376 1 0.0000000 0.0770984 -0.7468275 0.0000000 377 2 0.0000000 -0.0984315 0.1794976 0.0000000 378 3 0.4728746 0.0000000 0.0000000 0.4728746 379 380 Projecting out rotations and translations 381 382 Force Constants (Second Derivatives of the Energy) in [a.u.] 383 CX1 CY1 CZ1 CX2 CY2 384 CX1 0.7056612 385 CY1 0.0038355 0.7252362 386 CZ1 0.0000000 0.0000000 0.1578578 387 CX2 -0.2089131 0.0529043 0.0000000 0.7581085 388 CY2 0.1379255 -0.2647356 0.0000000 0.0559361 0.8218690 389 CZ2 0.0000000 0.0000000 -0.0665977 0.0000000 0.0000000 390 CX3 -0.0549674 0.0803897 0.0000000 -0.3780661 -0.0886146 391 CY3 0.0102138 0.0611319 0.0000000 0.0141725 -0.1539390 392 CZ3 0.0000000 0.0000000 0.0069935 0.0000000 0.0000000 393 CX4 0.0104121 0.0157795 0.0000000 -0.0159385 -0.0369867 394 CY4 0.0157795 -0.0839077 0.0000000 -0.1087475 0.0211322 395 CZ4 0.0000000 0.0000000 -0.0089492 0.0000000 0.0000000 396 CX5 -0.0159385 -0.1087475 0.0000000 -0.0766767 0.0271209 397 CY5 -0.0369867 0.0211322 0.0000000 0.0271209 -0.0082679 398 CZ5 0.0000000 0.0000000 0.0069287 0.0000000 0.0000000 399 CX6 -0.1550045 -0.0166323 0.0000000 0.0749292 -0.0059581 400 CY6 -0.0975967 -0.3190553 0.0000000 0.0531873 -0.0599676 401 CZ6 0.0000000 0.0000000 -0.0674572 0.0000000 0.0000000 402 CX7 -0.2373618 -0.0266661 0.0000000 -0.0443801 0.0065295 403 CY7 -0.0563210 -0.1235812 0.0000000 0.0318649 0.0065110 404 CZ7 0.0000000 0.0000000 -0.0633906 0.0000000 0.0000000 405 CX8 -0.0060751 -0.0003314 0.0000000 0.0101847 -0.0017133 406 CY8 0.0015483 -0.0002182 0.0000000 -0.0008403 -0.0064253 407 CZ8 0.0000000 0.0000000 -0.0009777 0.0000000 0.0000000 408 HX9 0.0128204 -0.0140200 0.0000000 -0.0015264 -0.0025682 409 HY9 0.0223570 -0.0148364 0.0000000 -0.0040937 -0.0036999 410 HZ9 0.0000000 0.0000000 0.0027776 0.0000000 0.0000000 411 HX10 -0.0040206 -0.0033560 0.0000000 -0.0136406 0.0284937 412 HY10 -0.0018075 0.0001672 0.0000000 -0.0112465 0.0089704 413 HZ10 0.0000000 0.0000000 0.0088463 0.0000000 0.0000000 414 HX11 0.0099548 0.0234429 0.0000000 -0.1066339 -0.1100899 415 HY11 -0.0134476 -0.0147473 0.0000000 -0.1102498 -0.3655261 416 HZ11 0.0000000 0.0000000 0.0024494 0.0000000 0.0000000 417 HX12 -0.0052602 0.0014787 0.0000000 -0.0005058 0.0005969 418 HY12 0.0000515 0.0012315 0.0000000 0.0008002 0.0010607 419 HZ12 0.0000000 0.0000000 0.0088030 0.0000000 0.0000000 420 CX13 -0.0482628 0.0214140 0.0000000 0.0029163 -0.0070755 421 CY13 0.0129735 0.0173558 0.0000000 -0.0071266 0.0010268 422 CZ13 0.0000000 0.0000000 0.0054694 0.0000000 0.0000000 423 CX14 0.0018195 0.0009350 0.0000000 -0.0017316 0.0014142 424 CY14 -0.0019679 0.0000910 0.0000000 0.0029772 -0.0006455 425 CZ14 0.0000000 0.0000000 -0.0000339 0.0000000 0.0000000 426 HX15 -0.0067031 -0.0319355 0.0000000 0.0017699 -0.0022823 427 HY15 0.0036681 -0.0025523 0.0000000 0.0024492 0.0015292 428 HZ15 0.0000000 0.0000000 0.0023975 0.0000000 0.0000000 429 HX16 0.0001721 0.0000843 0.0000000 0.0002702 -0.0017022 430 HY16 0.0000539 0.0001800 0.0000000 0.0001674 -0.0001620 431 HZ16 0.0000000 0.0000000 0.0000998 0.0000000 0.0000000 432 HX17 0.0001190 0.0001574 0.0000000 0.0000183 -0.0002315 433 HY17 -0.0000611 0.0000591 0.0000000 -0.0000053 0.0002045 434 HZ17 0.0000000 0.0000000 0.0001516 0.0000000 0.0000000 435 HX18 -0.0000436 0.0027700 0.0000000 -0.0003926 -0.0005007 436 HY18 0.0012620 -0.0033544 0.0000000 0.0009173 0.0007985 437 HZ18 0.0000000 0.0000000 0.0129313 0.0000000 0.0000000 438 HX19 -0.0000331 -0.0000074 0.0000000 0.0001895 -0.0002423 439 HY19 -0.0001176 -0.0000793 0.0000000 -0.0000343 0.0003777 440 HZ19 0.0000000 0.0000000 -0.0000819 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0.0747527 0.0747503 1688 56 0.0035684 -0.0011300 0.4623825 0.4623851 1689 57 0.0000000 0.0000000 0.0000000 0.0000000 1690 58 0.0011402 0.0007335 0.0747527 -0.0747503 1691 59 0.0035684 0.0011300 0.4623825 -0.4623851 1692 60 0.0000000 0.0000000 0.0000000 0.0000000 1693 1694 Low Vibration Wavenumber 1695 Nr [1/cm] 1696 1 0.00 1697 2 0.00 1698 3 0.00 1699 4 0.00 1700 5 0.00 1701 6 0.00 1702 1703 Vibration Wavenumber 1704 Nr [1/cm] 1705 1 55.87 1706 2 86.45 1707 3 149.54 1708 4 179.82 1709 5 265.49 1710 6 298.27 1711 7 407.61 1712 8 423.49 1713 9 467.23 1714 10 487.26 1715 11 577.82 1716 12 655.92 1717 13 673.07 1718 14 705.50 1719 15 734.49 1720 16 809.47 1721 17 862.44 1722 18 893.82 1723 19 896.08 1724 20 980.23 1725 21 980.35 1726 22 1018.14 1727 23 1036.69 1728 24 1072.82 1729 25 1101.69 1730 26 1105.66 1731 27 1105.80 1732 28 1109.66 1733 29 1205.71 1734 30 1263.31 1735 31 1284.36 1736 32 1295.80 1737 33 1350.34 1738 34 1398.08 1739 35 1420.09 1740 36 1427.48 1741 37 1514.42 1742 38 1565.42 1743 39 1575.31 1744 40 1640.85 1745 41 1690.34 1746 42 1738.80 1747 43 1812.92 1748 44 1813.86 1749 45 3394.50 1750 46 3395.23 1751 47 3435.46 1752 48 3435.51 1753 49 3445.69 1754 50 3449.19 1755 51 3466.09 1756 52 3469.04 1757 53 3546.14 1758 54 3546.16 1759 1760 FREQUENCIES * CALCULATION OF NORMAL MODES FOR KS-SCF 1761 1762 1763 Atomic Coordinates 1764 1765 Nr Atom Charge X Y Z 1766 1767 1 C 6.00 2.676555196 0.445053706 0.000000000 1768 2 C 6.00 0.924078993 2.483895633 0.000000000 1769 3 C 6.00 -1.690889476 2.053616421 0.000000000 1770 4 C 6.00 -2.676555196 -0.445053706 0.000000000 1771 5 C 6.00 -0.924078993 -2.483895633 0.000000000 1772 6 C 6.00 1.690889476 -2.053616421 0.000000000 1773 7 C 6.00 5.450228391 1.009227716 0.000000000 1774 8 C 6.00 -5.450228391 -1.009227716 0.000000000 1775 9 H 1.00 2.989238583 -3.671322738 0.000000000 1776 10 H 1.00 -2.989238583 3.671322738 0.000000000 1777 11 H 1.00 1.644335652 4.431401802 0.000000000 1778 12 H 1.00 -1.644335652 -4.431401802 0.000000000 1779 13 C 6.00 7.342395576 -0.686494828 0.000000000 1780 14 C 6.00 -7.342395576 0.686494828 0.000000000 1781 15 H 1.00 5.916512796 3.036218972 0.000000000 1782 16 H 1.00 -5.916512796 -3.036218972 0.000000000 1783 17 H 1.00 -9.324413930 0.082721266 0.000000000 1784 18 H 1.00 9.324413930 -0.082721266 0.000000000 1785 19 H 1.00 -7.012025928 2.731625597 0.000000000 1786 20 H 1.00 7.012025928 -2.731625597 0.000000000 1787 1788 Normal Modes 1789 1790 1 Au 2 Bg 3 Au 4 Bu 5 Ag 1791 Wavenumbers [cm-1] 55.87 86.45 149.54 179.82 265.49 1792 Intensities [km/mol] 0.04 0.00 0.37 0.26 0.00 1793 Intensities [relative] 0.04 0.00 0.38 0.27 0.00 1794 CX1 -0.00000 -0.00000 -0.00000 -0.01051 0.02427 1795 CY1 -0.00000 -0.00000 0.00000 -0.05679 -0.06723 1796 CZ1 -0.04531 -0.05420 -0.01985 -0.00000 0.00000 1797 CX2 -0.00000 0.00000 0.00000 -0.01361 0.05528 1798 CY2 -0.00000 -0.00000 0.00000 -0.06201 -0.03570 1799 CZ2 -0.05888 0.02637 -0.05461 -0.00000 0.00000 1800 CX3 -0.00000 0.00000 -0.00000 -0.00644 0.03741 1801 CY3 -0.00000 -0.00000 0.00000 -0.06098 0.04503 1802 CZ3 -0.05494 0.08379 -0.06400 -0.00000 -0.00000 1803 CX4 -0.00000 -0.00000 0.00000 -0.01051 -0.02427 1804 CY4 -0.00000 0.00000 0.00000 -0.05679 0.06723 1805 CZ4 -0.04531 0.05420 -0.01985 -0.00000 -0.00000 1806 CX5 -0.00000 -0.00000 0.00000 -0.01361 -0.05528 1807 CY5 -0.00000 -0.00000 0.00000 -0.06201 0.03570 1808 CZ5 -0.05888 -0.02637 -0.05461 -0.00000 -0.00000 1809 CX6 -0.00000 -0.00000 -0.00000 -0.00644 -0.03741 1810 CY6 -0.00000 -0.00000 0.00000 -0.06098 -0.04503 1811 CZ6 -0.05494 -0.08379 -0.06400 -0.00000 0.00000 1812 CX7 -0.00000 0.00000 0.00000 -0.02873 0.02381 1813 CY7 -0.00000 -0.00000 -0.00000 0.03061 -0.03045 1814 CZ7 -0.00971 -0.08794 0.12574 0.00000 -0.00000 1815 CX8 -0.00000 -0.00000 0.00000 -0.02873 -0.02381 1816 CY8 -0.00000 0.00000 -0.00000 0.03061 0.03045 1817 CZ8 -0.00971 0.08794 0.12574 0.00000 0.00000 1818 HX9 -0.00000 -0.00000 -0.00000 -0.00239 -0.08126 1819 HY9 -0.00000 -0.00000 0.00000 -0.05934 -0.08242 1820 HZ9 -0.05850 -0.15745 -0.05598 -0.00000 0.00000 1821 HX10 0.00000 0.00000 -0.00000 -0.00239 0.08126 1822 HY10 -0.00000 0.00000 0.00000 -0.05934 0.08242 1823 HZ10 -0.05850 0.15745 -0.05598 0.00000 0.00000 1824 HX11 0.00000 0.00000 0.00000 -0.01381 0.10360 1825 HY11 -0.00000 -0.00000 0.00000 -0.06246 -0.05340 1826 HZ11 -0.06322 0.05266 -0.04123 0.00000 0.00000 1827 HX12 -0.00000 -0.00000 0.00000 -0.01381 -0.10360 1828 HY12 -0.00000 -0.00000 0.00000 -0.06246 0.05340 1829 HZ12 -0.06322 -0.05266 -0.04123 -0.00000 -0.00000 1830 CX13 -0.00000 -0.00000 -0.00000 0.05530 0.11186 1831 CY13 -0.00000 -0.00000 -0.00000 0.12653 0.06659 1832 CZ13 0.15107 0.09310 -0.00020 0.00000 0.00000 1833 CX14 -0.00000 -0.00000 -0.00000 0.05530 -0.11186 1834 CY14 -0.00000 0.00000 -0.00000 0.12653 -0.06659 1835 CZ14 0.15107 -0.09310 -0.00020 -0.00000 0.00000 1836 HX15 -0.00000 0.00000 0.00000 -0.11852 -0.04834 1837 HY15 -0.00000 -0.00000 -0.00000 0.05135 -0.01329 1838 HZ15 -0.10862 -0.25069 0.36151 0.00000 -0.00000 1839 HX16 -0.00000 -0.00000 0.00000 -0.11852 0.04834 1840 HY16 -0.00000 0.00000 -0.00000 0.05135 0.01329 1841 HZ16 -0.10862 0.25069 0.36151 0.00000 0.00000 1842 HX17 -0.00000 -0.00000 -0.00000 0.02368 -0.07681 1843 HY17 -0.00000 0.00000 -0.00000 0.23090 -0.18395 1844 HZ17 0.17454 -0.06272 0.14107 0.00000 0.00000 1845 HX18 -0.00000 -0.00000 -0.00000 0.02368 0.07681 1846 HY18 -0.00000 -0.00000 -0.00000 0.23090 0.18395 1847 HZ18 0.17454 0.06272 0.14107 0.00000 -0.00000 1848 HX19 -0.00000 -0.00000 -0.00000 0.15851 -0.22703 1849 HY19 -0.00000 0.00000 -0.00000 0.10940 -0.04698 1850 HZ19 0.26750 -0.28162 -0.25140 -0.00000 -0.00000 1851 HX20 -0.00000 -0.00000 -0.00000 0.15851 0.22703 1852 HY20 -0.00000 -0.00000 -0.00000 0.10940 0.04698 1853 HZ20 0.26750 0.28162 -0.25140 -0.00000 0.00000 1854 1855 6 Bg 7 Ag 8 Au 9 Au 10 Bu 1856 Wavenumbers [cm-1] 298.27 407.61 423.49 467.23 487.26 1857 Intensities [km/mol] 0.00 0.00 0.11 5.84 1.93 1858 Intensities [relative] 0.00 0.00 0.11 5.95 1.97 1859 CX1 -0.00000 0.06084 -0.00000 0.00000 -0.03329 1860 CY1 0.00000 0.06237 0.00000 0.00000 0.02297 1861 CZ1 0.11854 -0.00000 -0.01100 0.13155 -0.00000 1862 CX2 -0.00000 -0.02390 -0.00000 -0.00000 -0.04782 1863 CY2 0.00000 0.00282 0.00000 -0.00000 0.04168 1864 CZ2 0.07800 0.00000 -0.12074 -0.06234 0.00000 1865 CX3 0.00000 -0.02930 -0.00000 -0.00000 -0.05695 1866 CY3 -0.00000 -0.07028 -0.00000 -0.00000 0.04280 1867 CZ3 -0.06407 -0.00000 0.12501 -0.04037 -0.00000 1868 CX4 0.00000 -0.06084 -0.00000 -0.00000 -0.03329 1869 CY4 -0.00000 -0.06237 -0.00000 -0.00000 0.02297 1870 CZ4 -0.11854 -0.00000 -0.01100 0.13155 -0.00000 1871 CX5 0.00000 0.02390 -0.00000 -0.00000 -0.04782 1872 CY5 -0.00000 -0.00282 0.00000 -0.00000 0.04168 1873 CZ5 -0.07800 0.00000 -0.12074 -0.06234 0.00000 1874 CX6 0.00000 0.02930 0.00000 -0.00000 -0.05695 1875 CY6 0.00000 0.07028 0.00000 0.00000 0.04280 1876 CZ6 0.06407 -0.00000 0.12501 -0.04037 -0.00000 1877 CX7 -0.00000 0.11039 0.00000 0.00000 0.01409 1878 CY7 -0.00000 -0.00250 -0.00000 -0.00000 -0.09743 1879 CZ7 -0.03522 0.00000 0.00266 0.04379 0.00000 1880 CX8 0.00000 -0.11039 -0.00000 -0.00000 0.01409 1881 CY8 -0.00000 0.00250 -0.00000 -0.00000 -0.09743 1882 CZ8 0.03522 -0.00000 0.00266 0.04379 -0.00000 1883 HX9 0.00000 0.03367 -0.00000 0.00000 -0.05512 1884 HY9 0.00000 0.07282 0.00000 0.00000 0.04438 1885 HZ9 0.08322 -0.00000 0.28105 -0.18971 -0.00000 1886 HX10 -0.00000 -0.03367 -0.00000 -0.00000 -0.05512 1887 HY10 -0.00000 -0.07282 -0.00000 -0.00000 0.04438 1888 HZ10 -0.08322 -0.00000 0.28105 -0.18971 -0.00000 1889 HX11 -0.00000 -0.11468 -0.00000 -0.00000 -0.05410 1890 HY11 0.00000 0.03790 0.00000 0.00000 0.04575 1891 HZ11 0.11906 0.00000 -0.23209 -0.22705 0.00000 1892 HX12 0.00000 0.11468 0.00000 0.00000 -0.05410 1893 HY12 -0.00000 -0.03790 0.00000 -0.00000 0.04575 1894 HZ12 -0.11906 0.00000 -0.23209 -0.22705 0.00000 1895 CX13 -0.00000 0.09059 0.00000 0.00000 0.10292 1896 CY13 -0.00000 -0.03925 -0.00000 0.00000 -0.01755 1897 CZ13 -0.02069 -0.00000 -0.00098 -0.01839 -0.00000 1898 CX14 0.00000 -0.09059 -0.00000 0.00000 0.10292 1899 CY14 0.00000 0.03925 0.00000 0.00000 -0.01755 1900 CZ14 0.02069 0.00000 -0.00098 -0.01839 0.00000 1901 HX15 0.00000 0.16281 0.00000 -0.00000 0.02975 1902 HY15 -0.00000 -0.01260 -0.00000 -0.00000 -0.09910 1903 HZ15 -0.25997 0.00000 0.01477 -0.13632 -0.00000 1904 HX16 0.00000 -0.16281 -0.00000 -0.00000 0.02975 1905 HY16 -0.00000 0.01260 -0.00000 -0.00000 -0.09910 1906 HZ16 0.25997 0.00000 0.01477 -0.13632 0.00000 1907 HX17 0.00000 -0.10066 -0.00000 -0.00000 0.05535 1908 HY17 0.00000 0.06802 0.00000 0.00000 0.14558 1909 HZ17 0.23554 0.00000 0.02568 -0.25489 0.00000 1910 HX18 -0.00000 0.10066 0.00000 0.00000 0.05535 1911 HY18 -0.00000 -0.06802 -0.00000 0.00000 0.14558 1912 HZ18 -0.23554 -0.00000 0.02568 -0.25489 -0.00000 1913 HX19 0.00000 -0.06642 0.00000 0.00000 0.27493 1914 HY19 0.00000 0.03621 0.00000 0.00000 -0.04693 1915 HZ19 -0.20773 -0.00000 -0.02935 0.16169 -0.00000 1916 HX20 -0.00000 0.06642 0.00000 0.00000 0.27493 1917 HY20 -0.00000 -0.03621 -0.00000 0.00000 -0.04693 1918 HZ20 0.20773 0.00000 -0.02935 0.16169 0.00000 1919 1920 11 Ag 12 Bg 13 Ag 14 Au 15 Bu 1921 Wavenumbers [cm-1] 577.82 655.92 673.07 705.50 734.49 1922 Intensities [km/mol] 0.00 0.00 0.00 0.43 4.32 1923 Intensities [relative] 0.00 0.00 0.00 0.44 4.41 1924 CX1 0.06917 -0.00000 0.00009 0.00000 0.01002 1925 CY1 -0.03780 -0.00000 0.04027 0.00000 0.00134 1926 CZ1 -0.00000 0.02624 -0.00000 0.06971 0.00000 1927 CX2 0.03825 0.00000 0.09853 0.00000 -0.07518 1928 CY2 -0.07914 -0.00000 0.08870 0.00000 -0.03810 1929 CZ2 -0.00000 -0.08217 -0.00000 0.01299 -0.00000 1930 CX3 0.01317 0.00000 0.12262 0.00000 -0.07366 1931 CY3 0.01367 -0.00000 -0.06199 0.00000 -0.01388 1932 CZ3 0.00000 0.07895 0.00000 0.01665 0.00000 1933 CX4 -0.06917 0.00000 -0.00009 -0.00000 0.01002 1934 CY4 0.03780 0.00000 -0.04027 -0.00000 0.00134 1935 CZ4 0.00000 -0.02624 -0.00000 0.06971 0.00000 1936 CX5 -0.03825 0.00000 -0.09853 0.00000 -0.07518 1937 CY5 0.07914 0.00000 -0.08870 0.00000 -0.03810 1938 CZ5 -0.00000 0.08217 0.00000 0.01299 0.00000 1939 CX6 -0.01317 0.00000 -0.12262 0.00000 -0.07366 1940 CY6 -0.01367 -0.00000 0.06199 0.00000 -0.01388 1941 CZ6 0.00000 -0.07895 -0.00000 0.01665 -0.00000 1942 CX7 0.05568 -0.00000 0.00409 -0.00000 0.10236 1943 CY7 0.10218 0.00000 0.02065 -0.00000 0.07186 1944 CZ7 0.00000 0.09703 0.00000 -0.09552 0.00000 1945 CX8 -0.05568 -0.00000 -0.00409 -0.00000 0.10236 1946 CY8 -0.10218 0.00000 -0.02065 -0.00000 0.07186 1947 CZ8 -0.00000 -0.09703 -0.00000 -0.09552 -0.00000 1948 HX9 -0.11105 0.00000 -0.09498 0.00000 -0.11248 1949 HY9 -0.09320 -0.00000 0.08455 -0.00000 -0.04780 1950 HZ9 0.00000 -0.13367 -0.00000 -0.25183 -0.00000 1951 HX10 0.11105 0.00000 0.09498 0.00000 -0.11248 1952 HY10 0.09320 0.00000 -0.08455 0.00000 -0.04780 1953 HZ10 0.00000 0.13367 0.00000 -0.25183 -0.00000 1954 HX11 0.05105 0.00000 0.05652 -0.00000 -0.12457 1955 HY11 -0.08458 -0.00000 0.10484 0.00000 -0.01962 1956 HZ11 -0.00000 -0.11259 -0.00000 -0.25658 -0.00000 1957 HX12 -0.05105 -0.00000 -0.05652 0.00000 -0.12457 1958 HY12 0.08458 0.00000 -0.10484 0.00000 -0.01962 1959 HZ12 -0.00000 0.11259 -0.00000 -0.25658 -0.00000 1960 CX13 -0.03477 -0.00000 -0.00838 -0.00000 0.05054 1961 CY13 0.01298 0.00000 0.01522 -0.00000 -0.00655 1962 CZ13 -0.00000 -0.01600 -0.00000 0.01372 -0.00000 1963 CX14 0.03477 -0.00000 0.00838 -0.00000 0.05054 1964 CY14 -0.01298 0.00000 -0.01522 0.00000 -0.00655 1965 CZ14 0.00000 0.01600 0.00000 0.01372 0.00000 1966 HX15 0.02929 -0.00000 0.00002 0.00000 0.10459 1967 HY15 0.10810 -0.00000 0.02158 -0.00000 0.07567 1968 HZ15 -0.00000 -0.13005 -0.00000 0.14857 -0.00000 1969 HX16 -0.02929 -0.00000 -0.00002 -0.00000 0.10459 1970 HY16 -0.10810 0.00000 -0.02158 -0.00000 0.07567 1971 HZ16 0.00000 0.13005 0.00000 0.14857 0.00000 1972 HX17 -0.02656 -0.00000 -0.00007 -0.00000 0.11327 1973 HY17 0.19252 0.00000 0.01357 -0.00000 -0.20715 1974 HZ17 0.00000 0.35764 0.00000 0.35746 0.00000 1975 HX18 0.02656 -0.00000 0.00007 -0.00000 0.11327 1976 HY18 -0.19252 0.00000 -0.01357 0.00000 -0.20715 1977 HZ18 -0.00000 -0.35764 -0.00000 0.35746 -0.00000 1978 HX19 0.25378 -0.00000 0.04468 0.00000 -0.14855 1979 HY19 -0.04887 0.00000 -0.02104 -0.00000 0.02401 1980 HZ19 -0.00000 -0.20624 -0.00000 -0.20677 -0.00000 1981 HX20 -0.25378 0.00000 -0.04468 0.00000 -0.14855 1982 HY20 0.04887 0.00000 0.02104 -0.00000 0.02401 1983 HZ20 0.00000 0.20624 0.00000 -0.20677 0.00000 1984 1985 16 Bg 17 Ag 18 Bg 19 Au 20 Bg 1986 Wavenumbers [cm-1] 809.47 862.44 893.82 896.08 980.23 1987 Intensities [km/mol] 0.00 0.00 0.00 26.36 0.00 1988 Intensities [relative] 0.00 0.00 0.00 26.88 0.00 1989 CX1 0.00000 -0.03632 -0.00000 0.00000 0.00000 1990 CY1 -0.00000 -0.00755 -0.00000 -0.00000 -0.00000 1991 CZ1 0.14281 0.00000 0.00091 0.09587 0.00354 1992 CX2 0.00000 0.00203 0.00000 -0.00000 -0.00000 1993 CY2 -0.00000 0.11624 -0.00000 0.00000 0.00000 1994 CZ2 -0.05821 0.00000 0.06449 -0.05670 0.00032 1995 CX3 -0.00000 -0.03386 -0.00000 0.00000 0.00000 1996 CY3 -0.00000 0.11759 0.00000 0.00000 0.00000 1997 CZ3 0.05755 0.00000 0.06945 -0.06184 -0.00115 1998 CX4 -0.00000 0.03632 0.00000 -0.00000 -0.00000 1999 CY4 -0.00000 0.00755 0.00000 -0.00000 -0.00000 2000 CZ4 -0.14281 -0.00000 -0.00091 0.09587 -0.00354 2001 CX5 -0.00000 -0.00203 0.00000 -0.00000 -0.00000 2002 CY5 -0.00000 -0.11624 -0.00000 -0.00000 0.00000 2003 CZ5 0.05821 0.00000 -0.06449 -0.05670 -0.00032 2004 CX6 -0.00000 0.03386 -0.00000 0.00000 0.00000 2005 CY6 0.00000 -0.11759 0.00000 -0.00000 0.00000 2006 CZ6 -0.05755 0.00000 -0.06945 -0.06184 0.00115 2007 CX7 0.00000 0.05172 -0.00000 0.00000 -0.00000 2008 CY7 0.00000 0.03707 -0.00000 0.00000 -0.00000 2009 CZ7 -0.06739 0.00000 -0.00012 -0.04767 -0.03608 2010 CX8 0.00000 -0.05172 0.00000 -0.00000 -0.00000 2011 CY8 0.00000 -0.03707 0.00000 -0.00000 -0.00000 2012 CZ8 0.06739 0.00000 0.00012 -0.04767 0.03608 2013 HX9 -0.00000 0.09928 0.00000 -0.00000 -0.00000 2014 HY9 0.00000 -0.07401 0.00000 -0.00000 -0.00000 2015 HZ9 -0.15214 -0.00000 0.44667 0.35730 -0.01184 2016 HX10 -0.00000 -0.09928 -0.00000 0.00000 0.00000 2017 HY10 -0.00000 0.07401 -0.00000 0.00000 0.00000 2018 HZ10 0.15214 -0.00000 -0.44667 0.35730 0.01184 2019 HX11 0.00000 0.09748 0.00000 -0.00000 0.00000 2020 HY11 -0.00000 0.08830 -0.00000 0.00000 0.00000 2021 HZ11 -0.15773 -0.00000 -0.43478 0.35128 -0.00393 2022 HX12 -0.00000 -0.09748 0.00000 -0.00000 0.00000 2023 HY12 -0.00000 -0.08830 -0.00000 0.00000 0.00000 2024 HZ12 0.15773 -0.00000 0.43478 0.35128 0.00393 2025 CX13 0.00000 0.03534 -0.00000 0.00000 0.00000 2026 CY13 0.00000 -0.00117 0.00000 -0.00000 0.00000 2027 CZ13 0.00602 -0.00000 0.00152 0.00114 0.10284 2028 CX14 0.00000 -0.03534 -0.00000 0.00000 0.00000 2029 CY14 0.00000 0.00117 -0.00000 0.00000 0.00000 2030 CZ14 -0.00602 0.00000 -0.00152 0.00114 -0.10284 2031 HX15 0.00000 0.05403 -0.00000 0.00000 0.00000 2032 HY15 0.00000 0.04018 0.00000 -0.00000 -0.00000 2033 HZ15 0.08765 0.00000 -0.00083 0.02834 0.01906 2034 HX16 -0.00000 -0.05403 0.00000 -0.00000 -0.00000 2035 HY16 0.00000 -0.04018 0.00000 -0.00000 -0.00000 2036 HZ16 -0.08765 0.00000 0.00083 0.02834 -0.01906 2037 HX17 0.00000 -0.08221 -0.00000 0.00000 0.00000 2038 HY17 -0.00000 0.15100 0.00000 -0.00000 -0.00000 2039 HZ17 -0.22375 -0.00000 0.01736 0.14352 0.41778 2040 HX18 0.00000 0.08221 -0.00000 0.00000 0.00000 2041 HY18 -0.00000 -0.15100 0.00000 -0.00000 -0.00000 2042 HZ18 0.22375 -0.00000 -0.01736 0.14352 -0.41778 2043 HX19 -0.00000 0.09944 0.00000 -0.00000 -0.00000 2044 HY19 0.00000 -0.01980 -0.00000 0.00000 0.00000 2045 HZ19 0.11342 -0.00000 -0.01160 -0.05586 0.42344 2046 HX20 -0.00000 -0.09944 0.00000 -0.00000 -0.00000 2047 HY20 0.00000 0.01980 0.00000 0.00000 0.00000 2048 HZ20 -0.11342 0.00000 0.01160 -0.05586 -0.42344 2049 2050 21 Au 22 Bg 23 Au 24 Bu 25 Bu 2051 Wavenumbers [cm-1] 980.35 1018.14 1036.69 1072.82 1101.69 2052 Intensities [km/mol] 35.89 0.00 0.01 0.66 8.90 2053 Intensities [relative] 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0.22411 0.00000 -0.00000 0.00000 2170 HX18 0.00000 -0.00000 0.18425 0.05606 0.00403 2171 HY18 -0.00000 0.00000 -0.32927 -0.10463 -0.00908 2172 HZ18 -0.22498 -0.22411 0.00000 -0.00000 0.00000 2173 HX19 -0.00000 0.00000 0.28586 -0.03673 -0.05727 2174 HY19 0.00000 -0.00000 -0.08926 0.01116 0.01872 2175 HZ19 0.31772 -0.31665 0.00000 0.00000 -0.00000 2176 HX20 -0.00000 0.00000 -0.28586 -0.03673 0.05727 2177 HY20 0.00000 -0.00000 0.08926 0.01116 -0.01872 2178 HZ20 0.31772 0.31665 0.00000 0.00000 -0.00000 2179 2180 31 Bu 32 Ag 33 Bu 34 Ag 35 Bu 2181 Wavenumbers [cm-1] 1284.36 1295.80 1350.34 1398.08 1420.09 2182 Intensities [km/mol] 0.09 0.00 9.43 0.00 8.30 2183 Intensities [relative] 0.10 0.00 9.62 0.00 8.47 2184 CX1 0.12898 0.12540 0.03698 0.01124 0.01053 2185 CY1 -0.04243 -0.00254 0.12378 0.07469 -0.02053 2186 CZ1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 2187 CX2 -0.05066 0.05769 0.08065 -0.00989 -0.02984 2188 CY2 0.00137 0.03640 -0.05366 0.00514 -0.00022 2189 CZ2 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -0.00000 2326 CX5 -0.05531 -0.12374 0.01829 -0.00537 -0.00008 2327 CY5 0.07415 0.01393 0.01065 -0.00475 -0.00078 2328 CZ5 0.00000 0.00000 0.00000 0.00000 -0.00000 2329 CX6 -0.02642 0.11096 -0.02246 0.01023 -0.00083 2330 CY6 -0.08924 0.04635 -0.02294 0.00006 0.00119 2331 CZ6 -0.00000 0.00000 0.00000 -0.00000 0.00000 2332 CX7 -0.01436 0.02388 0.10866 0.11355 -0.00769 2333 CY7 -0.00339 -0.00530 -0.07162 -0.07105 -0.01000 2334 CZ7 0.00000 0.00000 -0.00000 0.00000 -0.00000 2335 CX8 0.01436 -0.02388 -0.10866 0.11355 -0.00769 2336 CY8 0.00339 0.00530 0.07162 -0.07105 -0.01000 2337 CZ8 -0.00000 0.00000 -0.00000 0.00000 -0.00000 2338 HX9 0.14276 -0.09228 0.01652 -0.02009 0.00835 2339 HY9 0.03403 -0.12662 0.00681 -0.02798 -0.01117 2340 HZ9 0.00000 -0.00000 -0.00000 -0.00000 0.00000 2341 HX10 -0.14276 0.09228 -0.01652 -0.02009 0.00835 2342 HY10 -0.03403 0.12662 -0.00681 -0.02798 -0.01117 2343 HZ10 0.00000 -0.00000 -0.00000 0.00000 -0.00000 2344 HX11 -0.13390 -0.13446 0.00376 0.00613 0.00297 2345 HY11 -0.01457 0.08830 -0.02263 -0.01133 0.00896 2346 HZ11 0.00000 -0.00000 0.00000 -0.00000 0.00000 2347 HX12 0.13390 0.13446 -0.00376 0.00613 0.00297 2348 HY12 0.01457 -0.08830 0.02263 -0.01133 0.00896 2349 HZ12 -0.00000 0.00000 -0.00000 0.00000 0.00000 2350 CX13 0.02519 -0.01061 -0.09227 -0.09402 0.03571 2351 CY13 -0.01782 0.00735 0.07665 0.07746 -0.03031 2352 CZ13 -0.00000 0.00000 -0.00000 0.00000 -0.00000 2353 CX14 -0.02519 0.01061 0.09227 -0.09402 0.03571 2354 CY14 0.01782 -0.00735 -0.07665 0.07746 -0.03031 2355 CZ14 0.00000 -0.00000 0.00000 -0.00000 0.00000 2356 HX15 -0.07399 -0.02360 -0.14239 -0.13853 0.03663 2357 HY15 0.01270 0.00493 -0.03077 -0.02992 0.16395 2358 HZ15 -0.00000 -0.00000 -0.00000 0.00000 0.00000 2359 HX16 0.07399 0.02360 0.14239 -0.13853 0.03663 2360 HY16 -0.01270 -0.00493 0.03077 -0.02992 0.16395 2361 HZ16 0.00000 -0.00000 0.00000 -0.00000 0.00000 2362 HX17 0.00232 0.00420 0.03607 -0.03772 -0.44995 2363 HY17 -0.07961 0.01819 0.17206 -0.17255 -0.14277 2364 HZ17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 2365 HX18 -0.00232 -0.00420 -0.03607 -0.03772 -0.44995 2366 HY18 0.07961 -0.01819 -0.17206 -0.17255 -0.14277 2367 HZ18 0.00000 -0.00000 0.00000 -0.00000 0.00000 2368 HX19 0.10347 -0.03047 -0.19203 0.19647 0.07940 2369 HY19 -0.00158 -0.00253 -0.04934 0.04951 0.45862 2370 HZ19 -0.00000 -0.00000 -0.00000 0.00000 0.00000 2371 HX20 -0.10347 0.03047 0.19203 0.19647 0.07940 2372 HY20 0.00158 0.00253 0.04934 0.04951 0.45862 2373 HZ20 -0.00000 0.00000 -0.00000 0.00000 0.00000 2374 2375 46 Ag 47 Bu 48 Ag 49 Bu 50 Ag 2376 Wavenumbers [cm-1] 3395.23 3435.46 3435.51 3445.69 3449.19 2377 Intensities [km/mol] 0.00 4.39 0.00 0.83 0.00 2378 Intensities [relative] 0.00 4.48 0.00 0.85 0.00 2379 CX1 0.00008 0.00156 0.00155 -0.00217 -0.00142 2380 CY1 0.00016 0.00037 0.00034 0.00083 0.00267 2381 CZ1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 2382 CX2 -0.00011 -0.00072 -0.00093 -0.01700 -0.01741 2383 CY2 0.00026 -0.00199 -0.00250 -0.04967 -0.04969 2384 CZ2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 2385 CX3 -0.00057 0.00004 -0.00071 -0.01470 -0.01479 2386 CY3 0.00105 0.00058 0.00066 0.02252 0.02191 2387 CZ3 0.00000 -0.00000 0.00000 -0.00000 0.00000 2388 CX4 -0.00008 0.00156 -0.00155 -0.00217 0.00142 2389 CY4 -0.00016 0.00037 -0.00034 0.00083 -0.00267 2390 CZ4 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 2391 CX5 0.00011 -0.00072 0.00093 -0.01700 0.01741 2392 CY5 -0.00026 -0.00199 0.00250 -0.04967 0.04969 2393 CZ5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 2394 CX6 0.00057 0.00004 0.00071 -0.01470 0.01479 2395 CY6 -0.00105 0.00058 -0.00066 0.02252 -0.02191 2396 CZ6 0.00000 0.00000 0.00000 0.00000 -0.00000 2397 CX7 0.00764 -0.00943 -0.00946 0.00037 0.00049 2398 CY7 0.00989 -0.05786 -0.05789 0.00248 0.00261 2399 CZ7 0.00000 0.00000 0.00000 -0.00000 -0.00000 2400 CX8 -0.00764 -0.00943 0.00946 0.00037 -0.00049 2401 CY8 -0.00989 -0.05786 0.05789 0.00248 -0.00261 2402 CZ8 -0.00000 0.00000 -0.00000 0.00000 -0.00000 2403 HX9 -0.00585 0.00355 -0.00572 0.19669 -0.19562 2404 HY9 0.00807 -0.00471 0.00749 -0.24578 0.24316 2405 HZ9 0.00000 -0.00000 0.00000 0.00000 -0.00000 2406 HX10 0.00585 0.00355 0.00572 0.19669 0.19562 2407 HY10 -0.00807 -0.00471 -0.00749 -0.24578 -0.24316 2408 HZ10 0.00000 0.00000 0.00000 0.00000 0.00000 2409 HX11 -0.00051 0.00742 0.00987 0.20592 0.20679 2410 HY11 -0.00177 0.02316 0.02938 0.55870 0.55974 2411 HZ11 -0.00000 -0.00000 0.00000 0.00000 0.00000 2412 HX12 0.00051 0.00742 -0.00987 0.20592 -0.20679 2413 HY12 0.00177 0.02316 -0.02938 0.55870 -0.55974 2414 HZ12 -0.00000 0.00000 -0.00000 0.00000 -0.00000 2415 CX13 -0.03575 -0.00947 -0.00930 -0.00055 0.00087 2416 CY13 0.03029 0.01365 0.01355 -0.00013 -0.00044 2417 CZ13 -0.00000 0.00000 -0.00000 -0.00000 0.00000 2418 CX14 0.03575 -0.00947 0.00930 -0.00055 -0.00087 2419 CY14 -0.03029 0.01365 -0.01355 -0.00013 0.00044 2420 CZ14 0.00000 -0.00000 0.00000 -0.00000 0.00000 2421 HX15 -0.03625 0.14517 0.14525 -0.00475 -0.00626 2422 HY15 -0.16191 0.63387 0.63419 -0.02631 -0.02956 2423 HZ15 0.00000 -0.00000 0.00000 0.00000 -0.00000 2424 HX16 0.03625 0.14517 -0.14525 -0.00475 0.00626 2425 HY16 0.16191 0.63387 -0.63419 -0.02631 0.02956 2426 HZ16 0.00000 -0.00000 0.00000 0.00000 0.00000 2427 HX17 -0.45030 0.08507 -0.08315 0.00876 0.00758 2428 HY17 -0.14298 0.02693 -0.02632 0.00252 0.00247 2429 HZ17 0.00000 -0.00000 0.00000 0.00000 0.00000 2430 HX18 0.45030 0.08507 0.08315 0.00876 -0.00758 2431 HY18 0.14298 0.02693 0.02632 0.00252 -0.00247 2432 HZ18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 2433 HX19 0.07947 -0.02637 0.02608 -0.00091 -0.00152 2434 HY19 0.45919 -0.13990 0.13818 -0.00343 -0.00698 2435 HZ19 0.00000 0.00000 -0.00000 0.00000 0.00000 2436 HX20 -0.07947 -0.02637 -0.02608 -0.00091 0.00152 2437 HY20 -0.45919 -0.13990 -0.13818 -0.00343 0.00698 2438 HZ20 -0.00000 0.00000 -0.00000 0.00000 -0.00000 2439 2440 51 Bu 52 Ag 53 Bu 54 Ag 2441 Wavenumbers [cm-1] 3466.09 3469.04 3546.14 3546.16 2442 Intensities [km/mol] 5.93 0.00 0.00 0.00 2443 Intensities [relative] 6.04 0.00 0.00 0.00 2444 CX1 -0.00017 0.00218 0.00033 -0.00033 2445 CY1 0.00382 0.00129 -0.00014 0.00015 2446 CZ1 -0.00000 0.00000 0.00000 -0.00000 2447 CX2 -0.01273 0.01233 -0.00002 -0.00007 2448 CY2 -0.02635 0.02657 0.00003 -0.00010 2449 CZ2 0.00000 -0.00000 -0.00000 0.00000 2450 CX3 0.03486 -0.03494 0.00025 0.00035 2451 CY3 -0.04074 0.04116 -0.00031 -0.00040 2452 CZ3 0.00000 0.00000 -0.00000 -0.00000 2453 CX4 -0.00017 -0.00218 0.00033 0.00033 2454 CY4 0.00382 -0.00129 -0.00014 -0.00015 2455 CZ4 -0.00000 0.00000 -0.00000 0.00000 2456 CX5 -0.01273 -0.01233 -0.00002 0.00007 2457 CY5 -0.02635 -0.02657 0.00003 0.00010 2458 CZ5 0.00000 0.00000 -0.00000 -0.00000 2459 CX6 0.03486 0.03494 0.00025 -0.00035 2460 CY6 -0.04074 -0.04116 -0.00031 0.00040 2461 CZ6 0.00000 0.00000 -0.00000 -0.00000 2462 CX7 0.00016 -0.00008 -0.00065 0.00065 2463 CY7 0.00012 -0.00088 -0.00332 0.00333 2464 CZ7 -0.00000 -0.00000 0.00000 0.00000 2465 CX8 0.00016 0.00008 -0.00065 -0.00065 2466 CY8 0.00012 0.00088 -0.00332 -0.00333 2467 CZ8 0.00000 -0.00000 0.00000 -0.00000 2468 HX9 -0.37433 -0.37493 -0.00345 0.00437 2469 HY9 0.46213 0.46334 0.00475 -0.00583 2470 HZ9 0.00000 -0.00000 -0.00000 0.00000 2471 HX10 -0.37433 0.37493 -0.00345 -0.00437 2472 HY10 0.46213 -0.46334 0.00475 0.00583 2473 HZ10 -0.00000 0.00000 0.00000 0.00000 2474 HX11 0.10961 -0.10790 -0.00004 0.00028 2475 HY11 0.29254 -0.28971 0.00018 0.00068 2476 HZ11 -0.00000 0.00000 0.00000 -0.00000 2477 HX12 0.10961 0.10790 -0.00004 -0.00028 2478 HY12 0.29254 0.28971 0.00018 -0.00068 2479 HZ12 -0.00000 0.00000 -0.00000 -0.00000 2480 CX13 0.00093 0.00089 -0.04439 0.04439 2481 CY13 0.00014 0.00036 -0.05001 0.05000 2482 CZ13 -0.00000 -0.00000 0.00000 0.00000 2483 CX14 0.00093 -0.00089 -0.04439 -0.04439 2484 CY14 0.00014 -0.00036 -0.05001 -0.05000 2485 CZ14 -0.00000 -0.00000 0.00000 0.00000 2486 HX15 -0.00147 0.00035 0.00676 -0.00678 2487 HY15 -0.00433 0.00746 0.03790 -0.03800 2488 HZ15 0.00000 0.00000 -0.00000 -0.00000 2489 HX16 -0.00147 -0.00035 0.00676 0.00678 2490 HY16 -0.00433 -0.00746 0.03790 0.03800 2491 HZ16 -0.00000 0.00000 -0.00000 0.00000 2492 HX17 -0.00958 0.01051 0.45242 0.45240 2493 HY17 -0.00300 0.00302 0.13704 0.13703 2494 HZ17 0.00000 0.00000 -0.00000 -0.00000 2495 HX18 -0.00958 -0.01051 0.45242 -0.45240 2496 HY18 -0.00300 -0.00302 0.13704 -0.13703 2497 HZ18 0.00000 0.00000 0.00000 -0.00000 2498 HX19 0.00114 -0.00073 0.07446 0.07446 2499 HY19 0.00355 -0.00113 0.46056 0.46056 2500 HZ19 -0.00000 0.00000 0.00000 0.00000 2501 HX20 0.00114 0.00073 0.07446 -0.07446 2502 HY20 0.00355 0.00113 0.46056 -0.46056 2503 HZ20 -0.00000 -0.00000 -0.00000 0.00000 2504 2505 2506 Normal Modes of low/zero frequencies 2507 2508 1 2 3 4 5 2509 Wavenumbers [cm-1] 0.00 0.00 0.00 0.00 0.00 2510 Intensities [km/mol] 0.00 0.00 0.00 0.00 0.00 2511 Intensities [relative] 0.00 0.00 0.00 0.00 0.00 2512 CX1 0.00000 -0.00000 0.00000 0.08801 0.00000 2513 CY1 0.03395 -0.01134 0.06771 -0.00447 0.02534 2514 CZ1 0.07903 0.05970 -0.02550 -0.00000 -0.02067 2515 CX2 -0.00528 0.01353 0.00525 0.09142 0.00583 2516 CY2 0.02941 0.00029 0.07222 -0.00154 0.03035 2517 CZ2 0.14276 -0.01252 -0.04542 -0.00000 0.00494 2518 CX3 -0.00417 0.01067 0.00414 0.09070 0.00460 2519 CY3 0.02263 0.01764 0.07896 0.00282 0.03782 2520 CZ3 0.11393 -0.01679 -0.05641 -0.00000 0.04982 2521 CX4 0.00231 -0.00591 -0.00229 0.08653 -0.00254 2522 CY4 0.02007 0.02419 0.08149 0.00447 0.04064 2523 CZ4 0.01968 0.05125 -0.04793 -0.00000 0.07122 2524 CX5 0.00759 -0.01944 -0.00754 0.08312 -0.00837 2525 CY5 0.02462 0.01256 0.07698 0.00154 0.03563 2526 CZ5 -0.04405 0.12346 -0.02800 0.00000 0.04562 2527 CX6 0.00648 -0.01658 -0.00643 0.08384 -0.00714 2528 CY6 0.03139 -0.00480 0.07025 -0.00282 0.02816 2529 CZ6 -0.01522 0.12773 -0.01702 0.00000 0.00074 2530 CX7 -0.00146 0.00374 0.00145 0.08896 0.00161 2531 CY7 0.04114 -0.02975 0.06057 -0.00910 0.01742 2532 CZ7 0.11346 0.06101 -0.01443 -0.00000 -0.06848 2533 CX8 0.00377 -0.00965 -0.00374 0.08559 -0.00416 2534 CY8 0.01289 0.04259 0.08864 0.00910 0.04857 2535 CZ8 -0.01475 0.04994 -0.05900 0.00000 0.11903 2536 HX9 0.01067 -0.02732 -0.01060 0.08114 -0.01176 2537 HY9 0.03476 -0.01341 0.06691 -0.00499 0.02445 2538 HZ9 -0.06626 0.18443 -0.00168 0.00000 -0.01802 2539 HX10 -0.00836 0.02141 0.00831 0.09340 0.00922 2540 HY10 0.01926 0.02626 0.08230 0.00499 0.04153 2541 HZ10 0.16497 -0.07348 -0.07175 -0.00000 0.06858 2542 HX11 -0.01033 0.02645 0.01026 0.09467 0.01139 2543 HY11 0.03127 -0.00449 0.07037 -0.00275 0.02829 2544 HZ11 0.21598 -0.06586 -0.05228 -0.00000 -0.01094 2545 HX12 0.01264 -0.03236 -0.01256 0.07987 -0.01393 2546 HY12 0.02275 0.01734 0.07884 0.00275 0.03769 2547 HZ12 -0.11727 0.17680 -0.02115 0.00000 0.06149 2548 CX13 0.00293 -0.00751 -0.00291 0.08613 -0.00323 2549 CY13 0.04604 -0.04230 0.05570 -0.01226 0.01201 2550 CZ13 0.06269 0.12391 0.00435 -0.00000 -0.09709 2551 CX14 -0.00063 0.00160 0.00062 0.08842 0.00069 2552 CY14 0.00798 0.05515 0.09351 0.01226 0.05397 2553 CZ14 0.03602 -0.01297 -0.07778 -0.00000 0.14765 2554 HX15 -0.00672 0.01720 0.00667 0.09234 0.00740 2555 HY15 0.04235 -0.03284 0.05937 -0.00988 0.01609 2556 HZ15 0.18820 0.00364 -0.02301 -0.00000 -0.08023 2557 HX16 0.00902 -0.02310 -0.00896 0.08220 -0.00995 2558 HY16 0.01168 0.04569 0.08984 0.00988 0.04990 2559 HZ16 -0.08949 0.10730 -0.05042 0.00000 0.13078 2560 HX17 0.00094 -0.00240 -0.00093 0.08741 -0.00104 2561 HY17 0.00285 0.06830 0.09861 0.01557 0.05964 2562 HZ17 0.00425 -0.00793 -0.08460 -0.00000 0.18220 2563 HX18 0.00137 -0.00350 -0.00136 0.08713 -0.00151 2564 HY18 0.05118 -0.05546 0.05060 -0.01557 0.00635 2565 HZ18 0.09445 0.11887 0.01118 -0.00000 -0.13164 2566 HX19 -0.00593 0.01517 0.00589 0.09183 0.00653 2567 HY19 0.00884 0.05296 0.09266 0.01171 0.05303 2568 HZ19 0.11070 -0.07176 -0.08714 -0.00000 0.13815 2569 HX20 0.00823 -0.02108 -0.00818 0.08271 -0.00908 2570 HY20 0.04518 -0.04011 0.05655 -0.01171 0.01295 2571 HZ20 -0.01200 0.18271 0.01371 0.00000 -0.08760 2572 2573 6 2574 Wavenumbers [cm-1] 0.00 2575 Intensities [km/mol] 0.00 2576 Intensities [relative] 0.00 2577 CX1 0.00000 2578 CY1 0.05931 2579 CZ1 0.00412 2580 CX2 -0.03299 2581 CY2 0.03096 2582 CZ2 -0.03436 2583 CX3 -0.02603 2584 CY3 -0.01136 2585 CZ3 -0.02531 2586 CX4 0.01440 2587 CY4 -0.02730 2588 CZ4 0.02282 2589 CX5 0.04739 2590 CY5 0.00105 2591 CZ5 0.06129 2592 CX6 0.04043 2593 CY6 0.04337 2594 CZ6 0.05224 2595 CX7 -0.00913 2596 CY7 0.10420 2597 CZ7 -0.00754 2598 CX8 0.02353 2599 CY8 -0.07219 2600 CZ8 0.03448 2601 HX9 0.06661 2602 HY9 0.06437 2603 HZ9 0.08280 2604 HX10 -0.05220 2605 HY10 -0.03236 2606 HZ10 -0.05587 2607 HX11 -0.06450 2608 HY11 0.04261 2609 HZ11 -0.07185 2610 HX12 0.07891 2611 HY12 -0.01060 2612 HZ12 0.09879 2613 CX13 0.01831 2614 CY13 0.13481 2615 CZ13 0.02432 2616 CX14 -0.00391 2617 CY14 -0.10280 2618 CZ14 0.00261 2619 HX15 -0.04193 2620 HY15 0.11174 2621 HZ15 -0.04648 2622 HX16 0.05633 2623 HY16 -0.07973 2624 HZ16 0.07341 2625 HX17 0.00586 2626 HY17 -0.13487 2627 HZ17 0.01478 2628 HX18 0.00854 2629 HY18 0.16688 2630 HZ18 0.01215 2631 HX19 -0.03700 2632 HY19 -0.09746 2633 HZ19 -0.03663 2634 HX20 0.05140 2635 HY20 0.12947 2636 HZ20 0.06357 2637 2638 2639 Frequencies dumped to record 5400.2 2640 2641 Zero point energy: 0.17706097 [H] 38860.39 [1/CM] 464.87 [KJ/MOL] 2642 Frequency information read from record 5400.2 2643 Frequency information read from record 5400.2 2644 Molecular orbitals read from record 2100.2 Type=RKS/CANONICAL (state 1.1) 2645 Occupation numbers read from record 2100.2 Type=RKS/RHF (state 1.1) 2646 Orbital energies read from record 2100.2 Type=RKS/CANONICAL (state 1.1) 2647 Redundancy group numbers read from rec 2100.2 Type=RKS/RHF (state 1.1) 2648 2649 B3LYP/STO-3G energy= -382.050772417363 2650 2651 KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF KS-SCF 2652 -382.05077242 -382.05077117 -382.05075147 -382.05075189 -382.05076995 -382.05076713 -382.05077118 -382.05076743 2653 ********************************************************************************************************************************** 2654 Molpro calculation terminated 2655