1Q-Chem Developer Version! 2 Welcome to Q-Chem 3 A Quantum Leap Into The Future Of Chemistry 4 5 6 Q-Chem 5.1, Q-Chem, Inc., Pleasanton, CA (2018) 7 8 Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, 9 J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, 10 M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, 11 Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, 12 H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, 13 S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, 14 K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, 15 A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, 16 A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, 17 S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, 18 J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, 19 J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, 20 P. H. P. Harbach, A. W. Hauser, J. E. Herr, E. G. Hohenstein, 21 Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, Hyunjun Ji, 22 B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, 23 D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, 24 Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, 25 S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, 26 E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, 27 Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, 28 T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, 29 S. C. McKenzie, J.-M. Mewes, A. F. Morrison, J. W. Mullinax, K. Nanda, 30 T. S. Nguyen-Beck, R. Olivares-Amaya, J. A. Parkhill, T. M. Perrine, 31 F. Plasser, P. Pokhilko, S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, 32 F. Rob, M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, 33 D. W. Small, T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, 34 A. Tkatchenko, T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, 35 O. Vydrov, M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, 36 A. White, J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, 37 S. R. Yost, Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, 38 Yan Zhao, Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, 39 M. S. Gordon, W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, 40 D. G. Truhlar, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, 41 Jeng-Da Chai, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, 42 B. D. Dunietz, T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, 43 D. S. Lambrecht, WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, 44 L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, 45 A. I. Krylov, P. M. W. Gill, M. Head-Gordon 46 47 Contributors to earlier versions of Q-Chem not listed above: 48 R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, 49 S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, 50 Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, 51 R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, 52 A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, 53 S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, 54 R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, 55 S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, 56 P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, 57 C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, 58 Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, 59 H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, 60 D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, 61 C. F. Williams, Q. Wu, X. Xu, W. Zhang 62 63 Please cite Q-Chem as follows: 64 Y. Shao et al., Mol. Phys. 113, 184-215 (2015) 65 DOI: 10.1080/00268976.2014.952696 66 67 Q-Chem 5.1.2 for Intel X86 EM64T Linux 68 69 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). 70 http://arma.sourceforge.net/ 71 72Compilation information 73----------------------- 74 75 SVN revision | 29783 76 SVN branch | trunk 77 Last SVN revision | 29781 78 Last SVN author | ilyak 79 Hostname | osmium 80 User | eric 81 System | Linux-4.19.8-arch1-1-ARCH 82 Processor | x86_64 83 Compiler | GNU 84 C compiler version | 8.2.1 85 CXX compiler version | 8.2.1 86 Fortran compiler version | 8.2.1 87 Configuration time | 2018-12-16 22:52:03 88 89 90 Q-Chem begins on Mon Dec 17 00:00:12 2018 91 92Host: osmium 930 94 95 Scratch files written to /tmp/qchem/qchem18367// 96Input Ideriv = 2 97Curr. Ideriv = -1 98Max. Ideriv = 2 99 100Checking the input file for inconsistencies... ...done. 101 102-------------------------------------------------------------- 103User input: 104-------------------------------------------------------------- 105$comment 106 Divinylbenzene, Raman (numerical), RB3LYP/STO-3G 107$end 108 109$rem 110 jobtype = freq 111 method = b3lyp 112 basis = sto-3g 113 doraman = true 114$end 115 116$molecule 117 0 1 118 C 0.27867948 -1.36683162 0.00000000 119 C 1.32303041 -0.44173575 0.00000000 120 C 1.04434506 0.92484978 0.00000000 121 C -0.27867948 1.36683162 0.00000000 122 C -1.32303041 0.44173575 0.00000000 123 C -1.04434506 -0.92484978 0.00000000 124 H 2.36595443 -0.79037726 0.00000000 125 H 1.86746094 1.65407997 0.00000000 126 H -2.36595443 0.79037726 0.00000000 127 H -1.86746094 -1.65407997 0.00000000 128 C -0.58659169 2.87589931 0.00000000 129 C 0.36350188 3.80076420 0.00000000 130 H -1.65647768 3.12394312 0.00000000 131 H 0.14429560 4.87693235 0.00000000 132 H 1.43338788 3.55272039 0.00000000 133 C 0.58659169 -2.87589931 0.00000000 134 C -0.36350188 -3.80076420 0.00000000 135 H 1.65647768 -3.12394312 0.00000000 136 H -0.14429560 -4.87693235 0.00000000 137 H -1.43338788 -3.55272039 0.00000000 138$end 139-------------------------------------------------------------- 140 ---------------------------------------------------------------- 141 Standard Nuclear Orientation (Angstroms) 142 I Atom X Y Z 143 ---------------------------------------------------------------- 144 1 C 1.3668132833 0.2787694006 -0.0000000000 145 2 C 0.4416487095 1.3230594681 -0.0000000000 146 3 C -0.9249184834 1.0442842137 -0.0000000000 147 4 C -1.3668132833 -0.2787694006 0.0000000000 148 5 C -0.4416487095 -1.3230594681 0.0000000000 149 6 C 0.9249184834 -1.0442842137 0.0000000000 150 7 H 0.7902216068 2.3660064222 -0.0000000000 151 8 H -1.6542028230 1.8673521173 -0.0000000000 152 9 H -0.7902216068 -2.3660064222 0.0000000000 153 10 H 1.6542028230 -1.8673521173 0.0000000000 154 11 C -2.8758607131 -0.5867808885 0.0000000000 155 12 C -3.8007881058 0.3632518344 -0.0000000000 156 13 H -3.1238341368 -1.6566831945 0.0000000000 157 14 H -4.8769418324 0.1439747559 -0.0000000000 158 15 H -3.5528146821 1.4331541504 -0.0000000000 159 16 C 2.8758607131 0.5867808885 -0.0000000000 160 17 C 3.8007881058 -0.3632518344 0.0000000000 161 18 H 3.1238341368 1.6566831945 -0.0000000000 162 19 H 4.8769418324 -0.1439747559 0.0000000000 163 20 H 3.5528146821 -1.4331541504 0.0000000000 164 ---------------------------------------------------------------- 165 Molecular Point Group C2h NOp = 4 166 Largest Abelian Subgroup C2h NOp = 4 167 Nuclear Repulsion Energy = 450.0061381957 hartrees 168 There are 35 alpha and 35 beta electrons 169 Requested basis set is STO-3G 170 There are 30 shells and 60 basis functions 171 172 Total QAlloc Memory Limit 2000 MB 173 Mega-Array Size 188 MB 174 MEM_STATIC part 192 MB 175 A cutoff of 1.0D-11 yielded 402 shell pairs 176 There are 1776 function pairs 177 Smallest overlap matrix eigenvalue = 1.71E-01 178 Guess from superposition of atomic densities 179 Warning: Energy on first SCF cycle will be non-variational 180 SAD guess density has 70.000000 electrons 181 182 ----------------------------------------------------------------------- 183 General SCF calculation program by 184 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 185 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 186 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 187 ----------------------------------------------------------------------- 188 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 189 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 190 Using SG-1 standard quadrature grid 191 A restricted SCF calculation will be 192 performed using DIIS 193 SCF converges when DIIS error is below 1.0e-08 194 --------------------------------------- 195 Cycle Energy DIIS error 196 --------------------------------------- 197 1 -381.9237708858 1.39e-01 198 2 -382.2936857126 3.10e-03 199 3 -382.2938865072 3.37e-03 200 4 -382.2996520741 1.12e-03 201 5 -382.3003056341 3.23e-04 202 6 -382.3003614711 3.18e-05 203 7 -382.3003620830 4.08e-06 204 8 -382.3003620943 8.07e-07 205 9 -382.3003620948 2.35e-07 206 10 -382.3003620948 1.01e-07 207 11 -382.3003620948 8.88e-09 Convergence criterion met 208 --------------------------------------- 209 SCF time: CPU 4.03s wall 4.00s 210 SCF energy in the final basis set = -382.3003620948 211 Total energy in the final basis set = -382.3003620948 212 213 -------------------------------------------------------------- 214 Orbital Energies (a.u.) and Symmetries 215 -------------------------------------------------------------- 216 217 Alpha MOs, Restricted 218 -- Occupied -- 219-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005 220 1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag 221 -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 222 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 223 -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 224 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 225 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 226 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 227 -0.216 -0.198 -0.160 228 2 Au 2 Bg 3 Bg 229 -- Virtual -- 230 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 231 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 232 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 233 17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 234 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 235 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 236 0.816 237 25 Bu 238 239 Beta MOs, Restricted 240 -- Occupied -- 241-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005 242 1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag 243 -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 244 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 245 -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 246 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 247 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 248 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 249 -0.216 -0.198 -0.160 250 2 Au 2 Bg 3 Bg 251 -- Virtual -- 252 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 253 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 254 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 255 17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 256 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 257 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 258 0.816 259 25 Bu 260 -------------------------------------------------------------- 261 262 Ground-State Mulliken Net Atomic Charges 263 264 Atom Charge (a.u.) 265 ---------------------------------------- 266 1 C -0.004104 267 2 C -0.079244 268 3 C -0.077213 269 4 C -0.004104 270 5 C -0.079244 271 6 C -0.077213 272 7 H 0.078761 273 8 H 0.079722 274 9 H 0.078761 275 10 H 0.079722 276 11 C -0.075269 277 12 C -0.156380 278 13 H 0.078811 279 14 H 0.078363 280 15 H 0.076553 281 16 C -0.075269 282 17 C -0.156380 283 18 H 0.078811 284 19 H 0.078363 285 20 H 0.076553 286 ---------------------------------------- 287 Sum of atomic charges = -0.000000 288 289 ----------------------------------------------------------------- 290 Cartesian Multipole Moments 291 ----------------------------------------------------------------- 292 Charge (ESU x 10^10) 293 0.0000 294 Dipole Moment (Debye) 295 X -0.0000 Y 0.0000 Z 0.0000 296 Tot 0.0000 297 Quadrupole Moments (Debye-Ang) 298 XX -50.9644 XY -0.1107 YY -50.1432 299 XZ -0.0000 YZ -0.0000 ZZ -58.5742 300 Octopole Moments (Debye-Ang^2) 301 XXX -0.0000 XXY -0.0000 XYY -0.0000 302 YYY 0.0000 XXZ -0.0000 XYZ -0.0000 303 YYZ -0.0000 XZZ -0.0000 YZZ 0.0000 304 ZZZ 0.0000 305 Hexadecapole Moments (Debye-Ang^3) 306 XXXX -1811.1616 XXXY 0.4958 XXYY -358.4243 307 XYYY 3.4692 YYYY -329.5792 XXXZ 0.0000 308 XXYZ -0.0000 XYYZ -0.0000 YYYZ 0.0000 309 XXZZ -356.7119 XYZZ -0.0670 YYZZ -72.1347 310 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -47.5456 311 ----------------------------------------------------------------- 312 Calculating MO derivatives via CPSCF 313 1 3 60 0.286410 0.099831 314 2 3 60 0.013167 0.004885 315 3 16 47 0.000374 0.000161 316 4 61 2 0.000004 0.000003 317 5 63 0 0.000000 0.000000 Roots Converged 318 Time for AOints: 0.3 s (CPU) 0.3 s (wall) 319 ------------------------------------------------------------------------------ 320 AOints : Timing summary (seconds) 321 ------------------------------------------------------------------------------ 322 job step cpu (% of tot) sys (% of tot) wall (% of tot) 323 ------------------------------------------------------------------------------ 324 cpscf_lag 0.3513E+02 (51.2) 0.5740E-03 (29.5) 0.3526E+02 (51.3) 325 iterzp 0.3313E+02 (48.3) 0.1370E-02 (70.4) 0.3316E+02 (48.2) 326 make_fx 0.0000E+00 ( 0.0) 0.0000E+00 ( 0.0) 0.0000E+00 ( 0.0) 327 AOints 0.3232E+00 ( 0.5) 0.0000E+00 ( 0.0) 0.3236E+00 ( 0.5) 328 ------------------------------------------------------------------------------ 329 Grand Totals 0.6859E+02 0.1945E-02 0.6876E+02 330 ------------------------------------------------------------------------------ 331 Calculating analytic Hessian of the SCF energy 332 Polarizability Matrix (a.u.) 333 1 2 3 334 1-126.7909179 8.1622816 -0.0000000 335 2 8.1622816 -68.1660968 0.0000000 336 3 -0.0000000 0.0000000 -11.2456351 337 338 Direct stationary perturbation theory relativistic correction: 339 340 rels = 0.083833231210 341 relv = -0.407292108616 342 rel2e = 0.218829685175 343 E_rel = -0.104629192230 344 345 Hessian of the SCF Energy 346 1 2 3 4 5 6 347 1 0.6869585 -0.0336966 0.0000000 -0.2402116 0.1743560 -0.0000000 348 2 -0.0336966 0.8250982 -0.0000000 0.0874598 -0.2979542 0.0000000 349 3 0.0000000 -0.0000000 0.1530188 -0.0000000 0.0000000 -0.0623296 350 4 -0.2402116 0.0874598 -0.0000000 0.7989967 0.0260418 -0.0000000 351 5 0.1743560 -0.2979542 0.0000000 0.0260418 0.8695306 -0.0000000 352 6 -0.0000000 0.0000000 -0.0623296 -0.0000000 -0.0000000 0.1368739 353 7 -0.0610467 0.0809230 -0.0000000 -0.3963671 -0.1013141 0.0000000 354 8 0.0082781 0.0679885 -0.0000000 -0.0005140 -0.1582157 0.0000000 355 9 0.0000000 -0.0000000 0.0091074 0.0000000 -0.0000000 -0.0632187 356 10 0.0058272 0.0192283 0.0000000 -0.0105055 -0.0407802 -0.0000000 357 11 0.0192283 -0.0898186 0.0000000 -0.1146309 0.0163127 -0.0000000 358 12 -0.0000000 0.0000000 -0.0095752 0.0000000 -0.0000000 0.0089249 359 13 -0.0105055 -0.1146309 0.0000000 -0.0811529 0.0270090 -0.0000000 360 14 -0.0407802 0.0163127 -0.0000000 0.0270090 -0.0067705 0.0000000 361 15 0.0000000 0.0000000 0.0089249 -0.0000000 -0.0000000 -0.0077026 362 16 -0.1518632 -0.0268369 -0.0000000 0.0740667 -0.0021657 0.0000000 363 17 -0.1097487 -0.3806800 0.0000000 0.0613503 -0.0611755 0.0000000 364 18 0.0000000 0.0000000 -0.0646677 -0.0000000 0.0000000 0.0076049 365 19 0.0101036 0.0249081 0.0000000 -0.1011785 -0.1014680 0.0000000 366 20 -0.0127406 -0.0147755 0.0000000 -0.1011670 -0.3723359 0.0000000 367 21 -0.0000000 -0.0000000 0.0025064 0.0000000 0.0000000 -0.0417821 368 22 -0.0040648 -0.0034313 -0.0000000 -0.0141353 0.0273429 -0.0000000 369 23 -0.0019773 0.0000459 -0.0000000 -0.0121399 0.0097348 0.0000000 370 24 0.0000000 0.0000000 0.0088487 0.0000000 0.0000000 0.0038814 371 25 -0.0054690 0.0011038 -0.0000000 -0.0005517 0.0005698 -0.0000000 372 26 -0.0003233 0.0012907 0.0000000 0.0008061 0.0010906 -0.0000000 373 27 0.0000000 0.0000000 0.0089358 -0.0000000 0.0000000 -0.0009744 374 28 0.0123286 -0.0118151 0.0000000 -0.0014688 -0.0023472 -0.0000000 375 29 0.0233378 -0.0158086 0.0000000 -0.0038302 -0.0039364 -0.0000000 376 30 0.0000000 -0.0000000 0.0028181 -0.0000000 0.0000000 0.0079378 377 31 -0.0041514 0.0001554 -0.0000000 0.0084448 -0.0010602 0.0000000 378 32 0.0013889 -0.0003215 0.0000000 -0.0005027 -0.0064084 -0.0000000 379 33 0.0000000 0.0000000 -0.0010252 0.0000000 -0.0000000 0.0069969 380 34 0.0009929 0.0009097 0.0000000 -0.0008306 0.0015781 -0.0000000 381 35 -0.0014927 0.0002701 -0.0000000 0.0025815 -0.0005351 0.0000000 382 36 0.0000000 0.0000000 -0.0000603 -0.0000000 0.0000000 -0.0004809 383 37 0.0001642 0.0000933 0.0000000 0.0003042 -0.0017442 -0.0000000 384 38 0.0000354 0.0001774 -0.0000000 0.0001699 -0.0001254 -0.0000000 385 39 0.0000000 0.0000000 0.0001002 0.0000000 0.0000000 -0.0000240 386 40 0.0001031 0.0001353 0.0000000 -0.0000041 -0.0001636 -0.0000000 387 41 -0.0000998 0.0000375 -0.0000000 -0.0000306 0.0003338 0.0000000 388 42 0.0000000 0.0000000 0.0001432 0.0000000 0.0000000 -0.0002430 389 43 -0.0000808 0.0000284 -0.0000000 0.0002381 -0.0003118 -0.0000000 390 44 -0.0001549 -0.0000259 -0.0000000 -0.0000443 0.0004673 -0.0000000 391 45 -0.0000000 -0.0000000 -0.0000686 -0.0000000 -0.0000000 0.0000236 392 46 -0.1878788 -0.0168429 -0.0000000 -0.0389003 0.0035051 0.0000000 393 47 -0.0425443 -0.1234177 -0.0000000 0.0312011 0.0073693 0.0000000 394 48 -0.0000000 0.0000000 -0.0694290 0.0000000 0.0000000 0.0039184 395 49 -0.0464197 0.0231699 0.0000000 0.0012974 -0.0063882 0.0000000 396 50 0.0138000 0.0174003 0.0000000 -0.0065907 0.0001888 -0.0000000 397 51 -0.0000000 -0.0000000 0.0061765 0.0000000 -0.0000000 0.0012001 398 52 -0.0061417 -0.0310097 0.0000000 0.0022837 -0.0020875 0.0000000 399 53 0.0039750 -0.0017511 0.0000000 0.0018565 0.0015948 -0.0000000 400 54 0.0000000 -0.0000000 0.0022389 -0.0000000 -0.0000000 -0.0006263 401 55 0.0002395 0.0025222 -0.0000000 -0.0004089 -0.0004664 -0.0000000 402 56 0.0008348 -0.0038649 -0.0000000 0.0010417 0.0009146 -0.0000000 403 57 0.0000000 0.0000000 0.0131574 -0.0000000 -0.0000000 -0.0000646 404 58 0.0011157 -0.0023737 -0.0000000 0.0000837 -0.0001058 0.0000000 405 59 -0.0016761 -0.0002033 -0.0000000 -0.0000673 -0.0000801 0.0000000 406 60 -0.0000000 0.0000000 -0.0088207 0.0000000 -0.0000000 0.0000842 407 7 8 9 10 11 12 408 1 -0.0610467 0.0082781 0.0000000 0.0058272 0.0192283 -0.0000000 409 2 0.0809230 0.0679885 -0.0000000 0.0192283 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###################################################### 958 ###################################################### 959 # Starting finite difference calculation for IDERIV # 960 Finite diff step size: 1.88973e-03 a.u. 961 Applying Cartesian multipole field 962 Component Value 963 --------- ----- 964 (1,0,0) 3.77945E-03 965 Guess MOs from SCF MO coefficient file 966 967 ----------------------------------------------------------------------- 968 General SCF calculation program by 969 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 970 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 971 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 972 ----------------------------------------------------------------------- 973 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 974 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 975 Using SG-1 standard quadrature grid 976 A restricted SCF calculation will be 977 performed using DIIS 978 SCF converges when DIIS error is below 1.0e-08 979 --------------------------------------- 980 Cycle Energy DIIS error 981 --------------------------------------- 982 1 -382.3003620947 7.52e-04 983 2 -382.3007438823 8.60e-04 984 3 -382.3012434884 2.05e-04 985 4 -382.3012666411 5.56e-05 986 5 -382.3012682603 1.99e-05 987 6 -382.3012684879 6.53e-06 988 7 -382.3012685101 2.03e-06 989 8 -382.3012685126 6.29e-07 990 9 -382.3012685128 1.04e-07 991 10 -382.3012685128 2.11e-08 992 11 -382.3012685128 4.53e-09 Convergence criterion met 993 --------------------------------------- 994 SCF time: CPU 4.07s wall 4.00s 995 SCF energy in the final basis set = -382.3012685128 996 Total energy in the final basis set = -382.3012685128 997 998 -------------------------------------------------------------- 999 Orbital Energies (a.u.) and Symmetries 1000 -------------------------------------------------------------- 1001 Warning : Irrep of orbital( 1) could not be determined 1002 Warning : Irrep of orbital( 2) could not be determined 1003 Warning : Irrep of orbital( 3) could not be determined 1004 Warning : Irrep of orbital( 4) could not be determined 1005 Warning : Irrep of orbital( 5) could not be determined 1006 Warning : Irrep of orbital( 6) could not be determined 1007 Warning : Irrep of orbital( 7) could not be determined 1008 Warning : Irrep of orbital( 8) could not be determined 1009 Warning : Irrep of orbital( 9) could not be determined 1010 Warning : Irrep of orbital( 10) could not be determined 1011 Warning : Irrep of orbital( 12) could not be determined 1012 Warning : Irrep of orbital( 13) could not be determined 1013 Warning : Irrep of orbital( 15) could not be determined 1014 Warning : Irrep of orbital( 16) could not be determined 1015 Warning : Irrep of orbital( 17) could not be determined 1016 Warning : Irrep of orbital( 18) could not be determined 1017 Warning : Irrep of orbital( 19) could not be determined 1018 Warning : Irrep of orbital( 20) could not be determined 1019 Warning : Irrep of orbital( 21) could not be determined 1020 Warning : Irrep of orbital( 22) could not be determined 1021 Warning : Irrep of orbital( 23) could not be determined 1022 Warning : Irrep of orbital( 24) could not be determined 1023 Warning : Irrep of orbital( 25) could not be determined 1024 Warning : Irrep of orbital( 26) could not be determined 1025 Warning : Irrep of orbital( 27) could not be determined 1026 Warning : Irrep of orbital( 29) could not be determined 1027 Warning : Irrep of orbital( 31) could not be determined 1028 Warning : Irrep of orbital( 32) could not be determined 1029 Warning : Irrep of orbital( 33) could not be determined 1030 Warning : Irrep of orbital( 35) could not be determined 1031 Warning : Irrep of orbital( 36) could not be determined 1032 Warning : Irrep of orbital( 38) could not be determined 1033 Warning : Irrep of orbital( 39) could not be determined 1034 Warning : Irrep of orbital( 41) could not be determined 1035 Warning : Irrep of orbital( 42) could not be determined 1036 Warning : Irrep of orbital( 43) could not be determined 1037 Warning : Irrep of orbital( 44) could not be determined 1038 Warning : Irrep of orbital( 45) could not be determined 1039 Warning : Irrep of orbital( 46) could not be determined 1040 Warning : Irrep of orbital( 47) could not be determined 1041 Warning : Irrep of orbital( 48) could not be determined 1042 Warning : Irrep of orbital( 49) could not be determined 1043 Warning : Irrep of orbital( 50) could not be determined 1044 Warning : Irrep of orbital( 51) could not be determined 1045 Warning : Irrep of orbital( 52) could not be determined 1046 Warning : Irrep of orbital( 55) could not be determined 1047 Warning : Irrep of orbital( 56) could not be determined 1048 Warning : Irrep of orbital( 57) could not be determined 1049 Warning : Irrep of orbital( 58) could not be determined 1050 Warning : Irrep of orbital( 59) could not be determined 1051 1052 Alpha MOs, Restricted 1053 -- Occupied -- 1054-10.022 -10.020 -10.016 -10.008 -10.008 -10.005 -10.005 -10.004 1055 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 1056 -9.993 -9.979 -0.818 -0.758 -0.720 -0.704 -0.669 -0.587 1057 0 xxx 0 xxx 1 Ag 0 xxx 0 xxx 1 Bu 0 xxx 0 xxx 1058 -0.561 -0.534 -0.509 -0.463 -0.441 -0.411 -0.400 -0.397 1059 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 1060 -0.376 -0.357 -0.348 -0.331 -0.306 -0.295 -0.278 -0.265 1061 0 xxx 0 xxx 0 xxx 1 Au 0 xxx 2 Ag 0 xxx 0 xxx 1062 -0.216 -0.198 -0.158 1063 0 xxx 1 Bg 0 xxx 1064 -- Virtual -- 1065 0.048 0.091 0.116 0.183 0.281 0.315 0.330 0.364 1066 0 xxx 2 Au 0 xxx 0 xxx 2 Bg 0 xxx 0 xxx 0 xxx 1067 0.373 0.402 0.420 0.428 0.444 0.470 0.498 0.538 1068 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 1069 0.570 0.587 0.610 0.623 0.650 0.692 0.744 0.807 1070 0 xxx 3 Ag 2 Bu 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 1071 0.816 1072 3 Bu 1073 1074 Beta MOs, Restricted 1075 -- Occupied -- 1076-10.022 -10.020 -10.016 -10.008 -10.008 -10.005 -10.005 -10.004 1077 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 1078 -9.993 -9.979 -0.818 -0.758 -0.720 -0.704 -0.669 -0.587 1079 0 xxx 0 xxx 1 Ag 0 xxx 0 xxx 1 Bu 0 xxx 0 xxx 1080 -0.561 -0.534 -0.509 -0.463 -0.441 -0.411 -0.400 -0.397 1081 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 1082 -0.376 -0.357 -0.348 -0.331 -0.306 -0.295 -0.278 -0.265 1083 0 xxx 0 xxx 0 xxx 1 Au 0 xxx 2 Ag 0 xxx 0 xxx 1084 -0.216 -0.198 -0.158 1085 0 xxx 1 Bg 0 xxx 1086 -- Virtual -- 1087 0.048 0.091 0.116 0.183 0.281 0.315 0.330 0.364 1088 0 xxx 2 Au 0 xxx 0 xxx 2 Bg 0 xxx 0 xxx 0 xxx 1089 0.373 0.402 0.420 0.428 0.444 0.470 0.498 0.538 1090 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 1091 0.570 0.587 0.610 0.623 0.650 0.692 0.744 0.807 1092 0 xxx 3 Ag 2 Bu 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 1093 0.816 1094 3 Bu 1095 -------------------------------------------------------------- 1096 1097 Ground-State Mulliken Net Atomic Charges 1098 1099 Atom Charge (a.u.) 1100 ---------------------------------------- 1101 1 C -0.009435 1102 2 C -0.079737 1103 3 C -0.075469 1104 4 C 0.001223 1105 5 C -0.078743 1106 6 C -0.078958 1107 7 H 0.075542 1108 8 H 0.085864 1109 9 H 0.081992 1110 10 H 0.073578 1111 11 C -0.076520 1112 12 C -0.148339 1113 13 H 0.082925 1114 14 H 0.092247 1115 15 H 0.079435 1116 16 C -0.074070 1117 17 C -0.164385 1118 18 H 0.074699 1119 19 H 0.064474 1120 20 H 0.073679 1121 ---------------------------------------- 1122 Sum of atomic charges = -0.000000 1123 1124 ----------------------------------------------------------------- 1125 Cartesian Multipole Moments 1126 ----------------------------------------------------------------- 1127 Charge (ESU x 10^10) 1128 0.0000 1129 Dipole Moment (Debye) 1130 X -1.2203 Y 0.0783 Z 0.0000 1131 Tot 1.2228 1132 Quadrupole Moments (Debye-Ang) 1133 XX -50.9633 XY -0.1104 YY -50.1445 1134 XZ 0.0000 YZ -0.0000 ZZ -58.5741 1135 Octopole Moments (Debye-Ang^2) 1136 XXX -20.7953 XXY 1.1859 XYY -1.1296 1137 YYY -0.0560 XXZ 0.0000 XYZ -0.0000 1138 YYZ -0.0000 XZZ -0.4047 YZZ 0.0444 1139 ZZZ 0.0000 1140 Hexadecapole Moments (Debye-Ang^3) 1141 XXXX -1811.1716 XXXY 0.5105 XXYY -358.4248 1142 XYYY 3.4706 YYYY -329.5829 XXXZ 0.0000 1143 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 1144 XXZZ -356.7082 XYZZ -0.0671 YYZZ -72.1357 1145 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -47.5453 1146 ----------------------------------------------------------------- 1147 Calculating analytic gradient of the SCF energy 1148 Gradient of SCF Energy 1149 1 2 3 4 5 6 1150 1 -0.0501096 0.0057353 -0.0020647 0.0517139 -0.0071132 0.0009670 1151 2 -0.0087339 -0.0190923 -0.0202235 0.0086185 0.0193474 0.0194610 1152 3 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 1153 7 8 9 10 11 12 1154 1 -0.0001533 -0.0031632 0.0004438 0.0035163 -0.0388949 0.0224723 1155 2 0.0011618 0.0014582 -0.0012685 -0.0013778 0.0057273 -0.0134288 1156 3 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 1157 13 14 15 16 17 18 1158 1 0.0028472 -0.0011132 0.0003414 0.0405223 -0.0244156 -0.0031450 1159 2 0.0001292 0.0021504 0.0024077 -0.0036105 0.0131469 -0.0005394 1160 3 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 1161 19 20 1162 1 0.0017659 -0.0001528 1163 2 -0.0018782 -0.0034556 1164 3 -0.0000000 0.0000000 1165 Max gradient component = 5.171E-02 1166 RMS gradient = 1.395E-02 1167 Gradient time: CPU 0.91 s wall 0.91 s 1168 Guess MOs from SCF MO coefficient file 1169 1170 ----------------------------------------------------------------------- 1171 General SCF calculation program by 1172 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 1173 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 1174 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 1175 ----------------------------------------------------------------------- 1176 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 1177 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 1178 Using SG-1 standard quadrature grid 1179 A restricted SCF calculation will be 1180 performed using DIIS 1181 SCF converges when DIIS error is below 1.0e-08 1182 --------------------------------------- 1183 Cycle Energy DIIS error 1184 --------------------------------------- 1185 1 -382.2994539485 7.53e-04 1186 2 -382.2998400624 8.59e-04 1187 3 -382.3003368367 2.06e-04 1188 4 -382.3003601984 5.60e-05 1189 5 -382.3003618281 2.04e-05 1190 6 -382.3003620698 6.54e-06 1191 7 -382.3003620920 2.05e-06 1192 8 -382.3003620945 6.24e-07 1193 9 -382.3003620947 1.03e-07 1194 10 -382.3003620947 2.10e-08 1195 11 -382.3003620947 4.46e-09 Convergence criterion met 1196 --------------------------------------- 1197 SCF time: CPU 4.07s wall 4.00s 1198 SCF energy in the final basis set = -382.3003620947 1199 Total energy in the final basis set = -382.3003620947 1200 1201 -------------------------------------------------------------- 1202 Orbital Energies (a.u.) and Symmetries 1203 -------------------------------------------------------------- 1204 1205 Alpha MOs, Restricted 1206 -- Occupied -- 1207-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005 1208 1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag 1209 -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 1210 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 1211 -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 1212 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 1213 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 1214 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 1215 -0.216 -0.198 -0.160 1216 2 Au 2 Bg 3 Bg 1217 -- Virtual -- 1218 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 1219 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 1220 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 1221 17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 1222 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 1223 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 1224 0.816 1225 25 Bu 1226 1227 Beta MOs, Restricted 1228 -- Occupied -- 1229-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005 1230 1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag 1231 -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 1232 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 1233 -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 1234 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 1235 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 1236 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 1237 -0.216 -0.198 -0.160 1238 2 Au 2 Bg 3 Bg 1239 -- Virtual -- 1240 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 1241 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 1242 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 1243 17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 1244 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 1245 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 1246 0.816 1247 25 Bu 1248 -------------------------------------------------------------- 1249 1250 Ground-State Mulliken Net Atomic Charges 1251 1252 Atom Charge (a.u.) 1253 ---------------------------------------- 1254 1 C -0.004104 1255 2 C -0.079244 1256 3 C -0.077213 1257 4 C -0.004104 1258 5 C -0.079244 1259 6 C -0.077213 1260 7 H 0.078761 1261 8 H 0.079722 1262 9 H 0.078761 1263 10 H 0.079722 1264 11 C -0.075269 1265 12 C -0.156380 1266 13 H 0.078811 1267 14 H 0.078363 1268 15 H 0.076553 1269 16 C -0.075269 1270 17 C -0.156380 1271 18 H 0.078811 1272 19 H 0.078363 1273 20 H 0.076553 1274 ---------------------------------------- 1275 Sum of atomic charges = -0.000000 1276 1277 ----------------------------------------------------------------- 1278 Cartesian Multipole Moments 1279 ----------------------------------------------------------------- 1280 Charge (ESU x 10^10) 1281 0.0000 1282 Dipole Moment (Debye) 1283 X -0.0000 Y 0.0000 Z 0.0000 1284 Tot 0.0000 1285 Quadrupole Moments (Debye-Ang) 1286 XX -50.9644 XY -0.1107 YY -50.1432 1287 XZ 0.0000 YZ -0.0000 ZZ -58.5742 1288 Octopole Moments (Debye-Ang^2) 1289 XXX -0.0000 XXY 0.0000 XYY 0.0000 1290 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 1291 YYZ 0.0000 XZZ -0.0000 YZZ 0.0000 1292 ZZZ 0.0000 1293 Hexadecapole Moments (Debye-Ang^3) 1294 XXXX -1811.1616 XXXY 0.4958 XXYY -358.4243 1295 XYYY 3.4692 YYYY -329.5792 XXXZ 0.0000 1296 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 1297 XXZZ -356.7119 XYZZ -0.0670 YYZZ -72.1347 1298 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -47.5456 1299 ----------------------------------------------------------------- 1300 Calculating analytic gradient of the SCF energy 1301 Gradient of SCF Energy 1302 1 2 3 4 5 6 1303 1 -0.0505528 0.0062279 -0.0013690 0.0505528 -0.0062279 0.0013690 1304 2 -0.0086123 -0.0191347 -0.0196978 0.0086123 0.0191347 0.0196978 1305 3 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 1306 7 8 9 10 11 12 1307 1 -0.0002891 -0.0033628 0.0002891 0.0033628 -0.0393800 0.0233241 1308 2 0.0012182 0.0014270 -0.0012182 -0.0014270 0.0045819 -0.0131538 1309 3 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 1310 13 14 15 16 17 18 1311 1 0.0029877 -0.0015251 0.0002365 0.0393800 -0.0233241 -0.0029877 1312 2 0.0003257 0.0020082 0.0029377 -0.0045819 0.0131538 -0.0003257 1313 3 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 1314 19 20 1315 1 0.0015251 -0.0002365 1316 2 -0.0020082 -0.0029377 1317 3 0.0000000 0.0000000 1318 Max gradient component = 5.055E-02 1319 RMS gradient = 1.385E-02 1320 Gradient time: CPU 0.91 s wall 0.91 s 1321 Applying Cartesian multipole field 1322 Component Value 1323 --------- ----- 1324 (1,0,0) 1.88973E-03 1325 (0,1,0) 1.88973E-03 1326 Guess MOs from SCF MO coefficient file 1327 1328 ----------------------------------------------------------------------- 1329 General SCF calculation program by 1330 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 1331 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 1332 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 1333 ----------------------------------------------------------------------- 1334 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 1335 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 1336 Using SG-1 standard quadrature grid 1337 A restricted SCF calculation will be 1338 performed using DIIS 1339 SCF converges when DIIS error is below 1.0e-08 1340 --------------------------------------- 1341 Cycle Energy DIIS error 1342 --------------------------------------- 1343 1 -382.3003620947 4.99e-04 1344 2 -382.3004976700 4.98e-04 1345 3 -382.3006592429 1.88e-04 1346 4 -382.3006796969 4.93e-05 1347 5 -382.3006809447 1.70e-05 1348 6 -382.3006811018 2.32e-06 1349 7 -382.3006811052 5.16e-07 1350 8 -382.3006811054 3.18e-07 1351 9 -382.3006811054 3.83e-08 1352 10 -382.3006811054 2.88e-08 1353 11 -382.3006811054 3.64e-09 Convergence criterion met 1354 --------------------------------------- 1355 SCF time: CPU 4.08s wall 4.00s 1356 SCF energy in the final basis set = -382.3006811054 1357 Total energy in the final basis set = -382.3006811054 1358 1359 -------------------------------------------------------------- 1360 Orbital Energies (a.u.) and Symmetries 1361 -------------------------------------------------------------- 1362 Warning : Irrep of orbital( 1) could not be determined 1363 Warning : Irrep of orbital( 2) could not be determined 1364 Warning : Irrep of orbital( 3) could not be determined 1365 Warning : Irrep of orbital( 4) could not be determined 1366 Warning : Irrep of orbital( 5) could not be determined 1367 Warning : Irrep of orbital( 6) could not be determined 1368 Warning : Irrep of orbital( 7) could not be determined 1369 Warning : Irrep of orbital( 8) could not be determined 1370 Warning : Irrep of orbital( 9) could not be determined 1371 Warning : Irrep of orbital( 10) could not be determined 1372 Warning : Irrep of orbital( 12) could not be determined 1373 Warning : Irrep of orbital( 13) could not be determined 1374 Warning : Irrep of orbital( 18) could not be determined 1375 Warning : Irrep of orbital( 19) could not be determined 1376 Warning : Irrep of orbital( 20) could not be determined 1377 Warning : Irrep of orbital( 21) could not be determined 1378 Warning : Irrep of orbital( 22) could not be determined 1379 Warning : Irrep of orbital( 24) could not be determined 1380 Warning : Irrep of orbital( 26) could not be determined 1381 Warning : Irrep of orbital( 27) could not be determined 1382 Warning : Irrep of orbital( 29) could not be determined 1383 Warning : Irrep of orbital( 31) could not be determined 1384 Warning : Irrep of orbital( 32) could not be determined 1385 Warning : Irrep of orbital( 33) could not be determined 1386 Warning : Irrep of orbital( 38) could not be determined 1387 Warning : Irrep of orbital( 41) could not be determined 1388 Warning : Irrep of orbital( 42) could not be determined 1389 Warning : Irrep of orbital( 43) could not be determined 1390 Warning : Irrep of orbital( 44) could not be determined 1391 Warning : Irrep of orbital( 45) could not be determined 1392 Warning : Irrep of orbital( 46) could not be determined 1393 Warning : Irrep of orbital( 47) could not be determined 1394 Warning : Irrep of orbital( 48) could not be determined 1395 Warning : Irrep of orbital( 49) could not be determined 1396 Warning : Irrep of orbital( 50) could not be determined 1397 Warning : Irrep of orbital( 55) could not be determined 1398 Warning : Irrep of orbital( 56) could not be determined 1399 Warning : Irrep of orbital( 57) could not be determined 1400 Warning : Irrep of orbital( 58) could not be determined 1401 1402 Alpha MOs, Restricted 1403 -- Occupied -- 1404-10.019 -10.017 -10.015 -10.008 -10.006 -10.005 -10.005 -10.000 1405 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 1406 -9.999 -9.985 -0.818 -0.756 -0.720 -0.704 -0.670 -0.585 1407 0 xxx 0 xxx 1 Ag 0 xxx 0 xxx 1 Bu 2 Bu 2 Ag 1408 -0.561 -0.533 -0.511 -0.462 -0.439 -0.411 -0.400 -0.397 1409 3 Ag 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 3 Bu 0 xxx 1410 -0.375 -0.358 -0.348 -0.330 -0.306 -0.295 -0.280 -0.264 1411 4 Bu 0 xxx 0 xxx 1 Au 0 xxx 4 Ag 0 xxx 0 xxx 1412 -0.216 -0.198 -0.160 1413 0 xxx 1 Bg 2 Bg 1414 -- Virtual -- 1415 0.049 0.091 0.116 0.182 0.280 0.317 0.331 0.365 1416 2 Au 3 Au 0 xxx 4 Au 3 Bg 0 xxx 0 xxx 0 xxx 1417 0.371 0.408 0.418 0.425 0.445 0.469 0.496 0.539 1418 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 5 Ag 1419 0.571 0.587 0.610 0.625 0.647 0.693 0.743 0.806 1420 5 Bu 6 Ag 6 Bu 0 xxx 0 xxx 0 xxx 0 xxx 7 Ag 1421 0.816 1422 7 Bu 1423 1424 Beta MOs, Restricted 1425 -- Occupied -- 1426-10.019 -10.017 -10.015 -10.008 -10.006 -10.005 -10.005 -10.000 1427 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 1428 -9.999 -9.985 -0.818 -0.756 -0.720 -0.704 -0.670 -0.585 1429 0 xxx 0 xxx 1 Ag 0 xxx 0 xxx 1 Bu 2 Bu 2 Ag 1430 -0.561 -0.533 -0.511 -0.462 -0.439 -0.411 -0.400 -0.397 1431 3 Ag 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 3 Bu 0 xxx 1432 -0.375 -0.358 -0.348 -0.330 -0.306 -0.295 -0.280 -0.264 1433 4 Bu 0 xxx 0 xxx 1 Au 0 xxx 4 Ag 0 xxx 0 xxx 1434 -0.216 -0.198 -0.160 1435 0 xxx 1 Bg 2 Bg 1436 -- Virtual -- 1437 0.049 0.091 0.116 0.182 0.280 0.317 0.331 0.365 1438 2 Au 3 Au 0 xxx 4 Au 3 Bg 0 xxx 0 xxx 0 xxx 1439 0.371 0.408 0.418 0.425 0.445 0.469 0.496 0.539 1440 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 5 Ag 1441 0.571 0.587 0.610 0.625 0.647 0.693 0.743 0.806 1442 5 Bu 6 Ag 6 Bu 0 xxx 0 xxx 0 xxx 0 xxx 7 Ag 1443 0.816 1444 7 Bu 1445 -------------------------------------------------------------- 1446 1447 Ground-State Mulliken Net Atomic Charges 1448 1449 Atom Charge (a.u.) 1450 ---------------------------------------- 1451 1 C -0.007130 1452 2 C -0.081539 1453 3 C -0.077858 1454 4 C -0.001078 1455 5 C -0.076942 1456 6 C -0.076572 1457 7 H 0.071897 1458 8 H 0.078965 1459 9 H 0.085626 1460 10 H 0.080481 1461 11 C -0.074621 1462 12 C -0.153586 1463 13 H 0.085327 1464 14 H 0.085375 1465 15 H 0.073781 1466 16 C -0.075929 1467 17 C -0.159168 1468 18 H 0.072295 1469 19 H 0.071350 1470 20 H 0.079324 1471 ---------------------------------------- 1472 Sum of atomic charges = -0.000000 1473 1474 ----------------------------------------------------------------- 1475 Cartesian Multipole Moments 1476 ----------------------------------------------------------------- 1477 Charge (ESU x 10^10) 1478 0.0000 1479 Dipole Moment (Debye) 1480 X -0.5701 Y -0.2882 Z 0.0000 1481 Tot 0.6388 1482 Quadrupole Moments (Debye-Ang) 1483 XX -50.9645 XY -0.1107 YY -50.1438 1484 XZ 0.0000 YZ -0.0000 ZZ -58.5742 1485 Octopole Moments (Debye-Ang^2) 1486 XXX -9.3353 XXY -1.0658 XYY -0.6350 1487 YYY -1.3603 XXZ 0.0000 XYZ 0.0000 1488 YYZ 0.0000 XZZ -0.1826 YZZ -0.0696 1489 ZZZ 0.0000 1490 Hexadecapole Moments (Debye-Ang^3) 1491 XXXX -1811.1711 XXXY 0.5004 XXYY -358.4263 1492 XYYY 3.4683 YYYY -329.5824 XXXZ 0.0000 1493 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 1494 XXZZ -356.7115 XYZZ -0.0670 YYZZ -72.1350 1495 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -47.5455 1496 ----------------------------------------------------------------- 1497 Calculating analytic gradient of the SCF energy 1498 Gradient of SCF Energy 1499 1 2 3 4 5 6 1500 1 -0.0502366 0.0060562 -0.0018518 0.0510454 -0.0064943 0.0009582 1501 2 -0.0089814 -0.0190110 -0.0200143 0.0082743 0.0193045 0.0194545 1502 3 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 1503 7 8 9 10 11 12 1504 1 -0.0002557 -0.0032441 0.0003453 0.0034794 -0.0389862 0.0229484 1505 2 0.0012898 0.0015737 -0.0011078 -0.0012776 0.0051221 -0.0133769 1506 3 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 1507 13 14 15 16 17 18 1508 1 0.0029498 -0.0014274 0.0002377 0.0399225 -0.0237513 -0.0030519 1509 2 0.0003125 0.0021610 0.0027430 -0.0040680 0.0129791 -0.0003766 1510 3 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 1511 19 20 1512 1 0.0015818 -0.0002256 1513 2 -0.0018778 -0.0031230 1514 3 -0.0000000 0.0000000 1515 Max gradient component = 5.105E-02 1516 RMS gradient = 1.387E-02 1517 Gradient time: CPU 0.91 s wall 0.91 s 1518 Applying Cartesian multipole field 1519 Component Value 1520 --------- ----- 1521 (1,0,0) 1.88973E-03 1522 (0,1,0) -1.88973E-03 1523 Guess MOs from SCF MO coefficient file 1524 1525 ----------------------------------------------------------------------- 1526 General SCF calculation program by 1527 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 1528 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 1529 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 1530 ----------------------------------------------------------------------- 1531 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 1532 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 1533 Using SG-1 standard quadrature grid 1534 A restricted SCF calculation will be 1535 performed using DIIS 1536 SCF converges when DIIS error is below 1.0e-08 1537 --------------------------------------- 1538 Cycle Energy DIIS error 1539 --------------------------------------- 1540 1 -382.3002525524 7.18e-04 1541 2 -382.3001568073 9.22e-04 1542 3 -382.3007082962 2.32e-04 1543 4 -382.3007378177 5.15e-05 1544 5 -382.3007393629 6.19e-06 1545 6 -382.3007393843 1.92e-06 1546 7 -382.3007393864 7.22e-07 1547 8 -382.3007393867 1.14e-07 1548 9 -382.3007393867 2.14e-08 1549 10 -382.3007393867 8.14e-09 Convergence criterion met 1550 --------------------------------------- 1551 SCF time: CPU 3.71s wall 3.00s 1552 SCF energy in the final basis set = -382.3007393867 1553 Total energy in the final basis set = -382.3007393867 1554 1555 -------------------------------------------------------------- 1556 Orbital Energies (a.u.) and Symmetries 1557 -------------------------------------------------------------- 1558 Warning : Irrep of orbital( 1) could not be determined 1559 Warning : Irrep of orbital( 2) could not be determined 1560 Warning : Irrep of orbital( 3) could not be determined 1561 Warning : Irrep of orbital( 4) could not be determined 1562 Warning : Irrep of orbital( 5) could not be determined 1563 Warning : Irrep of orbital( 6) could not be determined 1564 Warning : Irrep of orbital( 7) could not be determined 1565 Warning : Irrep of orbital( 8) could not be determined 1566 Warning : Irrep of orbital( 9) could not be determined 1567 Warning : Irrep of orbital( 10) could not be determined 1568 Warning : Irrep of orbital( 12) could not be determined 1569 Warning : Irrep of orbital( 13) could not be determined 1570 Warning : Irrep of orbital( 18) could not be determined 1571 Warning : Irrep of orbital( 19) could not be determined 1572 Warning : Irrep of orbital( 20) could not be determined 1573 Warning : Irrep of orbital( 21) could not be determined 1574 Warning : Irrep of orbital( 23) could not be determined 1575 Warning : Irrep of orbital( 24) could not be determined 1576 Warning : Irrep of orbital( 26) could not be determined 1577 Warning : Irrep of orbital( 27) could not be determined 1578 Warning : Irrep of orbital( 29) could not be determined 1579 Warning : Irrep of orbital( 31) could not be determined 1580 Warning : Irrep of orbital( 32) could not be determined 1581 Warning : Irrep of orbital( 33) could not be determined 1582 Warning : Irrep of orbital( 41) could not be determined 1583 Warning : Irrep of orbital( 42) could not be determined 1584 Warning : Irrep of orbital( 43) could not be determined 1585 Warning : Irrep of orbital( 44) could not be determined 1586 Warning : Irrep of orbital( 45) could not be determined 1587 Warning : Irrep of orbital( 46) could not be determined 1588 Warning : Irrep of orbital( 47) could not be determined 1589 Warning : Irrep of orbital( 48) could not be determined 1590 Warning : Irrep of orbital( 49) could not be determined 1591 Warning : Irrep of orbital( 50) could not be determined 1592 Warning : Irrep of orbital( 55) could not be determined 1593 Warning : Irrep of orbital( 56) could not be determined 1594 1595 Alpha MOs, Restricted 1596 -- Occupied -- 1597-10.019 -10.017 -10.014 -10.008 -10.007 -10.006 -10.004 -10.001 1598 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 1599 -9.998 -9.986 -0.818 -0.756 -0.720 -0.704 -0.670 -0.585 1600 0 xxx 0 xxx 1 Ag 0 xxx 0 xxx 1 Bu 2 Bu 2 Ag 1601 -0.561 -0.532 -0.511 -0.462 -0.439 -0.410 -0.400 -0.397 1602 3 Ag 0 xxx 0 xxx 0 xxx 0 xxx 3 Bu 0 xxx 0 xxx 1603 -0.376 -0.357 -0.349 -0.330 -0.305 -0.295 -0.280 -0.264 1604 4 Bu 0 xxx 0 xxx 1 Au 0 xxx 4 Ag 0 xxx 0 xxx 1605 -0.216 -0.197 -0.160 1606 0 xxx 1 Bg 2 Bg 1607 -- Virtual -- 1608 0.049 0.091 0.116 0.182 0.280 0.318 0.329 0.365 1609 2 Au 3 Au 3 Bg 4 Au 4 Bg 0 xxx 0 xxx 0 xxx 1610 0.372 0.408 0.420 0.422 0.445 0.469 0.497 0.539 1611 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 5 Ag 1612 0.570 0.587 0.610 0.625 0.647 0.693 0.743 0.806 1613 5 Bu 6 Ag 6 Bu 0 xxx 0 xxx 7 Ag 7 Bu 8 Ag 1614 0.816 1615 8 Bu 1616 1617 Beta MOs, Restricted 1618 -- Occupied -- 1619-10.019 -10.017 -10.014 -10.008 -10.007 -10.006 -10.004 -10.001 1620 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 1621 -9.998 -9.986 -0.818 -0.756 -0.720 -0.704 -0.670 -0.585 1622 0 xxx 0 xxx 1 Ag 0 xxx 0 xxx 1 Bu 2 Bu 2 Ag 1623 -0.561 -0.532 -0.511 -0.462 -0.439 -0.410 -0.400 -0.397 1624 3 Ag 0 xxx 0 xxx 0 xxx 0 xxx 3 Bu 0 xxx 0 xxx 1625 -0.376 -0.357 -0.349 -0.330 -0.305 -0.295 -0.280 -0.264 1626 4 Bu 0 xxx 0 xxx 1 Au 0 xxx 4 Ag 0 xxx 0 xxx 1627 -0.216 -0.197 -0.160 1628 0 xxx 1 Bg 2 Bg 1629 -- Virtual -- 1630 0.049 0.091 0.116 0.182 0.280 0.318 0.329 0.365 1631 2 Au 3 Au 3 Bg 4 Au 4 Bg 0 xxx 0 xxx 0 xxx 1632 0.372 0.408 0.420 0.422 0.445 0.469 0.497 0.539 1633 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 5 Ag 1634 0.570 0.587 0.610 0.625 0.647 0.693 0.743 0.806 1635 5 Bu 6 Ag 6 Bu 0 xxx 0 xxx 7 Ag 7 Bu 8 Ag 1636 0.816 1637 8 Bu 1638 -------------------------------------------------------------- 1639 1640 Ground-State Mulliken Net Atomic Charges 1641 1642 Atom Charge (a.u.) 1643 ---------------------------------------- 1644 1 C -0.006414 1645 2 C -0.077440 1646 3 C -0.074824 1647 4 C -0.001801 1648 5 C -0.081046 1649 6 C -0.079599 1650 7 H 0.082401 1651 8 H 0.086624 1652 9 H 0.075124 1653 10 H 0.072817 1654 11 C -0.077167 1655 12 C -0.151156 1656 13 H 0.076401 1657 14 H 0.085230 1658 15 H 0.082195 1659 16 C -0.073384 1660 17 C -0.161593 1661 18 H 0.081221 1662 19 H 0.071497 1663 20 H 0.070914 1664 ---------------------------------------- 1665 Sum of atomic charges = -0.000000 1666 1667 ----------------------------------------------------------------- 1668 Cartesian Multipole Moments 1669 ----------------------------------------------------------------- 1670 Charge (ESU x 10^10) 1671 0.0000 1672 Dipole Moment (Debye) 1673 X -0.6485 Y 0.3666 Z -0.0000 1674 Tot 0.7449 1675 Quadrupole Moments (Debye-Ang) 1676 XX -50.9638 XY -0.1106 YY -50.1436 1677 XZ 0.0000 YZ -0.0000 ZZ -58.5741 1678 Octopole Moments (Debye-Ang^2) 1679 XXX -11.4340 XXY 2.2512 XYY -0.4932 1680 YYY 1.3046 XXZ -0.0000 XYZ 0.0000 1681 YYZ -0.0000 XZZ -0.2213 YZZ 0.1140 1682 ZZZ -0.0000 1683 Hexadecapole Moments (Debye-Ang^3) 1684 XXXX -1811.1518 XXXY 0.4992 XXYY -358.4249 1685 XYYY 3.4701 YYYY -329.5808 XXXZ 0.0000 1686 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 1687 XXZZ -356.7105 XYZZ -0.0671 YYZZ -72.1349 1688 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -47.5455 1689 ----------------------------------------------------------------- 1690 Calculating analytic gradient of the SCF energy 1691 Gradient of SCF Energy 1692 1 2 3 4 5 6 1693 1 -0.0502435 0.0057997 -0.0014982 0.0510428 -0.0067414 0.0012921 1694 2 -0.0083295 -0.0191770 -0.0198317 0.0089239 0.0191372 0.0196296 1695 3 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 1696 7 8 9 10 11 12 1697 1 -0.0001853 -0.0032900 0.0003859 0.0034079 -0.0391249 0.0227914 1698 2 0.0010660 0.0013010 -0.0013550 -0.0015164 0.0051398 -0.0131361 1699 3 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 1700 13 14 15 16 17 18 1701 1 0.0028839 -0.0012544 0.0003358 0.0398178 -0.0239316 -0.0030809 1702 2 0.0001563 0.0019934 0.0025884 -0.0040781 0.0132520 -0.0005037 1703 3 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 1704 19 20 1705 1 0.0017512 -0.0001585 1706 2 -0.0020048 -0.0032552 1707 3 -0.0000000 0.0000000 1708 Max gradient component = 5.104E-02 1709 RMS gradient = 1.388E-02 1710 Gradient time: CPU 0.92 s wall 0.92 s 1711 Applying Cartesian multipole field 1712 Component Value 1713 --------- ----- 1714 (1,0,0) 1.88973E-03 1715 (0,0,1) 1.88973E-03 1716 Guess MOs from SCF MO coefficient file 1717 1718 ----------------------------------------------------------------------- 1719 General SCF calculation program by 1720 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 1721 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 1722 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 1723 ----------------------------------------------------------------------- 1724 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 1725 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 1726 Using SG-1 standard quadrature grid 1727 A restricted SCF calculation will be 1728 performed using DIIS 1729 SCF converges when DIIS error is below 1.0e-08 1730 --------------------------------------- 1731 Cycle Energy DIIS error 1732 --------------------------------------- 1733 1 -382.3004668295 3.83e-04 1734 2 -382.3004620015 4.62e-04 1735 3 -382.3005976964 1.37e-04 1736 4 -382.3006082041 2.64e-05 1737 5 -382.3006086092 3.78e-06 1738 6 -382.3006086178 1.01e-06 1739 7 -382.3006086183 5.07e-07 1740 8 -382.3006086184 6.06e-08 1741 9 -382.3006086184 1.48e-08 1742 10 -382.3006086184 4.59e-09 Convergence criterion met 1743 --------------------------------------- 1744 SCF time: CPU 3.77s wall 4.00s 1745 SCF energy in the final basis set = -382.3006086184 1746 Total energy in the final basis set = -382.3006086184 1747 1748 -------------------------------------------------------------- 1749 Orbital Energies (a.u.) and Symmetries 1750 -------------------------------------------------------------- 1751 Warning : Irrep of orbital( 1) could not be determined 1752 Warning : Irrep of orbital( 2) could not be determined 1753 Warning : Irrep of orbital( 3) could not be determined 1754 Warning : Irrep of orbital( 4) could not be determined 1755 Warning : Irrep of orbital( 5) could not be determined 1756 Warning : Irrep of orbital( 6) could not be determined 1757 Warning : Irrep of orbital( 7) could not be determined 1758 Warning : Irrep of orbital( 8) could not be determined 1759 Warning : Irrep of orbital( 9) could not be determined 1760 Warning : Irrep of orbital( 10) could not be determined 1761 Warning : Irrep of orbital( 12) could not be determined 1762 Warning : Irrep of orbital( 13) could not be determined 1763 Warning : Irrep of orbital( 18) could not be determined 1764 Warning : Irrep of orbital( 19) could not be determined 1765 Warning : Irrep of orbital( 20) could not be determined 1766 Warning : Irrep of orbital( 21) could not be determined 1767 Warning : Irrep of orbital( 24) could not be determined 1768 Warning : Irrep of orbital( 26) could not be determined 1769 Warning : Irrep of orbital( 27) could not be determined 1770 Warning : Irrep of orbital( 29) could not be determined 1771 Warning : Irrep of orbital( 31) could not be determined 1772 Warning : Irrep of orbital( 32) could not be determined 1773 Warning : Irrep of orbital( 33) could not be determined 1774 Warning : Irrep of orbital( 38) could not be determined 1775 Warning : Irrep of orbital( 41) could not be determined 1776 Warning : Irrep of orbital( 42) could not be determined 1777 Warning : Irrep of orbital( 43) could not be determined 1778 Warning : Irrep of orbital( 44) could not be determined 1779 Warning : Irrep of orbital( 45) could not be determined 1780 Warning : Irrep of orbital( 46) could not be determined 1781 Warning : Irrep of orbital( 47) could not be determined 1782 Warning : Irrep of orbital( 48) could not be determined 1783 Warning : Irrep of orbital( 49) could not be determined 1784 Warning : Irrep of orbital( 50) could not be determined 1785 Warning : Irrep of orbital( 55) could not be determined 1786 Warning : Irrep of orbital( 56) could not be determined 1787 Warning : Irrep of orbital( 58) could not be determined 1788 1789 Alpha MOs, Restricted 1790 -- Occupied -- 1791-10.019 -10.017 -10.015 -10.007 -10.007 -10.006 -10.005 -10.000 1792 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 1793 -9.999 -9.985 -0.818 -0.756 -0.720 -0.704 -0.670 -0.585 1794 0 xxx 0 xxx 1 Ag 0 xxx 0 xxx 1 Bu 2 Bu 2 Ag 1795 -0.561 -0.533 -0.511 -0.462 -0.439 -0.410 -0.400 -0.397 1796 3 Ag 0 xxx 0 xxx 0 xxx 0 xxx 3 Bu 4 Bu 0 xxx 1797 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.280 -0.264 1798 5 Bu 0 xxx 0 xxx 1 Au 0 xxx 4 Ag 0 xxx 0 xxx 1799 -0.216 -0.198 -0.160 1800 0 xxx 1 Bg 2 Bg 1801 -- Virtual -- 1802 0.049 0.091 0.116 0.182 0.280 0.318 0.330 0.365 1803 2 Au 3 Au 0 xxx 4 Au 3 Bg 0 xxx 0 xxx 0 xxx 1804 0.371 0.408 0.419 0.423 0.445 0.469 0.496 0.539 1805 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 5 Ag 1806 0.571 0.587 0.610 0.625 0.647 0.693 0.743 0.806 1807 6 Bu 6 Ag 7 Bu 0 xxx 0 xxx 7 Ag 0 xxx 8 Ag 1808 0.816 1809 8 Bu 1810 1811 Beta MOs, Restricted 1812 -- Occupied -- 1813-10.019 -10.017 -10.015 -10.007 -10.007 -10.006 -10.005 -10.000 1814 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 1815 -9.999 -9.985 -0.818 -0.756 -0.720 -0.704 -0.670 -0.585 1816 0 xxx 0 xxx 1 Ag 0 xxx 0 xxx 1 Bu 2 Bu 2 Ag 1817 -0.561 -0.533 -0.511 -0.462 -0.439 -0.410 -0.400 -0.397 1818 3 Ag 0 xxx 0 xxx 0 xxx 0 xxx 3 Bu 4 Bu 0 xxx 1819 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.280 -0.264 1820 5 Bu 0 xxx 0 xxx 1 Au 0 xxx 4 Ag 0 xxx 0 xxx 1821 -0.216 -0.198 -0.160 1822 0 xxx 1 Bg 2 Bg 1823 -- Virtual -- 1824 0.049 0.091 0.116 0.182 0.280 0.318 0.330 0.365 1825 2 Au 3 Au 0 xxx 4 Au 3 Bg 0 xxx 0 xxx 0 xxx 1826 0.371 0.408 0.419 0.423 0.445 0.469 0.496 0.539 1827 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 5 Ag 1828 0.571 0.587 0.610 0.625 0.647 0.693 0.743 0.806 1829 6 Bu 6 Ag 7 Bu 0 xxx 0 xxx 7 Ag 0 xxx 8 Ag 1830 0.816 1831 8 Bu 1832 -------------------------------------------------------------- 1833 1834 Ground-State Mulliken Net Atomic Charges 1835 1836 Atom Charge (a.u.) 1837 ---------------------------------------- 1838 1 C -0.006771 1839 2 C -0.079491 1840 3 C -0.076341 1841 4 C -0.001439 1842 5 C -0.078996 1843 6 C -0.078086 1844 7 H 0.077150 1845 8 H 0.082795 1846 9 H 0.080376 1847 10 H 0.076650 1848 11 C -0.075895 1849 12 C -0.152371 1850 13 H 0.080865 1851 14 H 0.085302 1852 15 H 0.077989 1853 16 C -0.074657 1854 17 C -0.160381 1855 18 H 0.076759 1856 19 H 0.071423 1857 20 H 0.075119 1858 ---------------------------------------- 1859 Sum of atomic charges = -0.000000 1860 1861 ----------------------------------------------------------------- 1862 Cartesian Multipole Moments 1863 ----------------------------------------------------------------- 1864 Charge (ESU x 10^10) 1865 0.0000 1866 Dipole Moment (Debye) 1867 X -0.6093 Y 0.0392 Z -0.0540 1868 Tot 0.6129 1869 Quadrupole Moments (Debye-Ang) 1870 XX -50.9640 XY -0.1106 YY -50.1435 1871 XZ 0.0005 YZ -0.0001 ZZ -58.5742 1872 Octopole Moments (Debye-Ang^2) 1873 XXX -10.3849 XXY 0.5927 XYY -0.5641 1874 YYY -0.0279 XXZ -0.3341 XYZ 0.0033 1875 YYZ -0.0596 XZZ -0.2020 YZZ 0.0222 1876 ZZZ -0.0304 1877 Hexadecapole Moments (Debye-Ang^3) 1878 XXXX -1811.1618 XXXY 0.4989 XXYY -358.4241 1879 XYYY 3.4696 YYYY -329.5798 XXXZ 0.0082 1880 XXYZ -0.0010 XYYZ 0.0003 YYYZ -0.0001 1881 XXZZ -356.7111 XYZZ -0.0671 YYZZ -72.1350 1882 XZZZ 0.0004 YZZZ -0.0001 ZZZZ -47.5456 1883 ----------------------------------------------------------------- 1884 Calculating analytic gradient of the SCF energy 1885 Gradient of SCF Energy 1886 1 2 3 4 5 6 1887 1 -0.0502403 0.0059315 -0.0016799 0.0510443 -0.0066215 0.0011302 1888 2 -0.0086563 -0.0190931 -0.0199248 0.0085998 0.0192201 0.0195438 1889 3 0.0000349 -0.0001742 -0.0001560 0.0000664 -0.0001764 -0.0001580 1890 7 8 9 10 11 12 1891 1 -0.0002189 -0.0032686 0.0003641 0.0034452 -0.0390548 0.0228689 1892 2 0.0011904 0.0014447 -0.0012439 -0.0014044 0.0051335 -0.0132586 1893 3 0.0001468 0.0001527 0.0001510 0.0001461 -0.0001656 -0.0003589 1894 13 14 15 16 17 18 1895 1 0.0029152 -0.0013407 0.0002863 0.0398694 -0.0238404 -0.0030647 1896 2 0.0002252 0.0020780 0.0026743 -0.0040756 0.0131176 -0.0004310 1897 3 0.0001622 0.0001813 0.0001812 -0.0001366 -0.0004058 0.0001538 1898 19 20 1899 1 0.0016663 -0.0001916 1900 2 -0.0019421 -0.0031976 1901 3 0.0001706 0.0001846 1902 Max gradient component = 5.104E-02 1903 RMS gradient = 1.387E-02 1904 Gradient time: CPU 0.92 s wall 0.92 s 1905 Applying Cartesian multipole field 1906 Component Value 1907 --------- ----- 1908 (1,0,0) 1.88973E-03 1909 (0,0,1) -1.88973E-03 1910 Guess MOs from SCF MO coefficient file 1911 1912 ----------------------------------------------------------------------- 1913 General SCF calculation program by 1914 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 1915 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 1916 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 1917 ----------------------------------------------------------------------- 1918 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 1919 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 1920 Using SG-1 standard quadrature grid 1921 A restricted SCF calculation will be 1922 performed using DIIS 1923 SCF converges when DIIS error is below 1.0e-08 1924 --------------------------------------- 1925 Cycle Energy DIIS error 1926 --------------------------------------- 1927 1 -382.3005282955 2.69e-04 1928 2 -382.3006046912 6.39e-05 1929 3 -382.3006086156 1.50e-06 1930 4 -382.3006086184 2.44e-07 1931 5 -382.3006086184 2.58e-07 1932 6 -382.3006086184 6.04e-08 1933 7 -382.3006086184 8.16e-09 Convergence criterion met 1934 --------------------------------------- 1935 SCF time: CPU 2.64s wall 3.00s 1936 SCF energy in the final basis set = -382.3006086184 1937 Total energy in the final basis set = -382.3006086184 1938 1939 -------------------------------------------------------------- 1940 Orbital Energies (a.u.) and Symmetries 1941 -------------------------------------------------------------- 1942 Warning : Irrep of orbital( 1) could not be determined 1943 Warning : Irrep of orbital( 2) could not be determined 1944 Warning : Irrep of orbital( 3) could not be determined 1945 Warning : Irrep of orbital( 4) could not be determined 1946 Warning : Irrep of orbital( 5) could not be determined 1947 Warning : Irrep of orbital( 6) could not be determined 1948 Warning : Irrep of orbital( 7) could not be determined 1949 Warning : Irrep of orbital( 8) could not be determined 1950 Warning : Irrep of orbital( 9) could not be determined 1951 Warning : Irrep of orbital( 10) could not be determined 1952 Warning : Irrep of orbital( 12) could not be determined 1953 Warning : Irrep of orbital( 13) could not be determined 1954 Warning : Irrep of orbital( 18) could not be determined 1955 Warning : Irrep of orbital( 19) could not be determined 1956 Warning : Irrep of orbital( 20) could not be determined 1957 Warning : Irrep of orbital( 21) could not be determined 1958 Warning : Irrep of orbital( 24) could not be determined 1959 Warning : Irrep of orbital( 26) could not be determined 1960 Warning : Irrep of orbital( 27) could not be determined 1961 Warning : Irrep of orbital( 29) could not be determined 1962 Warning : Irrep of orbital( 31) could not be determined 1963 Warning : Irrep of orbital( 32) could not be determined 1964 Warning : Irrep of orbital( 33) could not be determined 1965 Warning : Irrep of orbital( 38) could not be determined 1966 Warning : Irrep of orbital( 41) could not be determined 1967 Warning : Irrep of orbital( 42) could not be determined 1968 Warning : Irrep of orbital( 43) could not be determined 1969 Warning : Irrep of orbital( 44) could not be determined 1970 Warning : Irrep of orbital( 45) could not be determined 1971 Warning : Irrep of orbital( 46) could not be determined 1972 Warning : Irrep of orbital( 47) could not be determined 1973 Warning : Irrep of orbital( 48) could not be determined 1974 Warning : Irrep of orbital( 49) could not be determined 1975 Warning : Irrep of orbital( 50) could not be determined 1976 Warning : Irrep of orbital( 55) could not be determined 1977 Warning : Irrep of orbital( 56) could not be determined 1978 Warning : Irrep of orbital( 58) could not be determined 1979 1980 Alpha MOs, Restricted 1981 -- Occupied -- 1982-10.019 -10.017 -10.015 -10.007 -10.007 -10.006 -10.005 -10.000 1983 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 1984 -9.999 -9.985 -0.818 -0.756 -0.720 -0.704 -0.670 -0.585 1985 0 xxx 0 xxx 1 Ag 0 xxx 0 xxx 1 Bu 2 Bu 2 Ag 1986 -0.561 -0.533 -0.511 -0.462 -0.439 -0.410 -0.400 -0.397 1987 3 Ag 0 xxx 0 xxx 0 xxx 0 xxx 3 Bu 4 Bu 0 xxx 1988 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.280 -0.264 1989 5 Bu 0 xxx 0 xxx 1 Au 0 xxx 4 Ag 0 xxx 0 xxx 1990 -0.216 -0.198 -0.160 1991 0 xxx 1 Bg 2 Bg 1992 -- Virtual -- 1993 0.049 0.091 0.116 0.182 0.280 0.318 0.330 0.365 1994 2 Au 3 Au 0 xxx 4 Au 3 Bg 0 xxx 0 xxx 0 xxx 1995 0.371 0.408 0.419 0.423 0.445 0.469 0.496 0.539 1996 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 5 Ag 1997 0.571 0.587 0.610 0.625 0.647 0.693 0.743 0.806 1998 6 Bu 6 Ag 7 Bu 0 xxx 0 xxx 7 Ag 0 xxx 8 Ag 1999 0.816 2000 8 Bu 2001 2002 Beta MOs, Restricted 2003 -- Occupied -- 2004-10.019 -10.017 -10.015 -10.007 -10.007 -10.006 -10.005 -10.000 2005 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 2006 -9.999 -9.985 -0.818 -0.756 -0.720 -0.704 -0.670 -0.585 2007 0 xxx 0 xxx 1 Ag 0 xxx 0 xxx 1 Bu 2 Bu 2 Ag 2008 -0.561 -0.533 -0.511 -0.462 -0.439 -0.410 -0.400 -0.397 2009 3 Ag 0 xxx 0 xxx 0 xxx 0 xxx 3 Bu 4 Bu 0 xxx 2010 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.280 -0.264 2011 5 Bu 0 xxx 0 xxx 1 Au 0 xxx 4 Ag 0 xxx 0 xxx 2012 -0.216 -0.198 -0.160 2013 0 xxx 1 Bg 2 Bg 2014 -- Virtual -- 2015 0.049 0.091 0.116 0.182 0.280 0.318 0.330 0.365 2016 2 Au 3 Au 0 xxx 4 Au 3 Bg 0 xxx 0 xxx 0 xxx 2017 0.371 0.408 0.419 0.423 0.445 0.469 0.496 0.539 2018 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 5 Ag 2019 0.571 0.587 0.610 0.625 0.647 0.693 0.743 0.806 2020 6 Bu 6 Ag 7 Bu 0 xxx 0 xxx 7 Ag 0 xxx 8 Ag 2021 0.816 2022 8 Bu 2023 -------------------------------------------------------------- 2024 2025 Ground-State Mulliken Net Atomic Charges 2026 2027 Atom Charge (a.u.) 2028 ---------------------------------------- 2029 1 C -0.006771 2030 2 C -0.079491 2031 3 C -0.076341 2032 4 C -0.001439 2033 5 C -0.078996 2034 6 C -0.078086 2035 7 H 0.077150 2036 8 H 0.082795 2037 9 H 0.080376 2038 10 H 0.076650 2039 11 C -0.075895 2040 12 C -0.152371 2041 13 H 0.080865 2042 14 H 0.085302 2043 15 H 0.077989 2044 16 C -0.074657 2045 17 C -0.160381 2046 18 H 0.076759 2047 19 H 0.071423 2048 20 H 0.075119 2049 ---------------------------------------- 2050 Sum of atomic charges = -0.000000 2051 2052 ----------------------------------------------------------------- 2053 Cartesian Multipole Moments 2054 ----------------------------------------------------------------- 2055 Charge (ESU x 10^10) 2056 0.0000 2057 Dipole Moment (Debye) 2058 X -0.6093 Y 0.0392 Z 0.0540 2059 Tot 0.6129 2060 Quadrupole Moments (Debye-Ang) 2061 XX -50.9640 XY -0.1106 YY -50.1435 2062 XZ -0.0005 YZ 0.0001 ZZ -58.5742 2063 Octopole Moments (Debye-Ang^2) 2064 XXX -10.3849 XXY 0.5927 XYY -0.5641 2065 YYY -0.0279 XXZ 0.3341 XYZ -0.0033 2066 YYZ 0.0596 XZZ -0.2020 YZZ 0.0222 2067 ZZZ 0.0304 2068 Hexadecapole Moments (Debye-Ang^3) 2069 XXXX -1811.1618 XXXY 0.4990 XXYY -358.4241 2070 XYYY 3.4696 YYYY -329.5798 XXXZ -0.0082 2071 XXYZ 0.0010 XYYZ -0.0003 YYYZ 0.0001 2072 XXZZ -356.7111 XYZZ -0.0671 YYZZ -72.1350 2073 XZZZ -0.0004 YZZZ 0.0001 ZZZZ -47.5456 2074 ----------------------------------------------------------------- 2075 Calculating analytic gradient of the SCF energy 2076 Gradient of SCF Energy 2077 1 2 3 4 5 6 2078 1 -0.0502403 0.0059315 -0.0016799 0.0510443 -0.0066215 0.0011302 2079 2 -0.0086563 -0.0190931 -0.0199248 0.0085998 0.0192201 0.0195438 2080 3 -0.0000349 0.0001742 0.0001560 -0.0000664 0.0001764 0.0001580 2081 7 8 9 10 11 12 2082 1 -0.0002189 -0.0032686 0.0003641 0.0034453 -0.0390548 0.0228689 2083 2 0.0011904 0.0014447 -0.0012439 -0.0014044 0.0051335 -0.0132586 2084 3 -0.0001468 -0.0001527 -0.0001510 -0.0001461 0.0001656 0.0003589 2085 13 14 15 16 17 18 2086 1 0.0029152 -0.0013407 0.0002863 0.0398694 -0.0238404 -0.0030647 2087 2 0.0002252 0.0020780 0.0026742 -0.0040757 0.0131176 -0.0004310 2088 3 -0.0001622 -0.0001813 -0.0001812 0.0001366 0.0004058 -0.0001538 2089 19 20 2090 1 0.0016663 -0.0001916 2091 2 -0.0019421 -0.0031976 2092 3 -0.0001706 -0.0001846 2093 Max gradient component = 5.104E-02 2094 RMS gradient = 1.387E-02 2095 Gradient time: CPU 0.92 s wall 0.92 s 2096 Applying Cartesian multipole field 2097 Component Value 2098 --------- ----- 2099 (1,0,0) -3.77945E-03 2100 Guess MOs from SCF MO coefficient file 2101 2102 ----------------------------------------------------------------------- 2103 General SCF calculation program by 2104 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 2105 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 2106 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 2107 ----------------------------------------------------------------------- 2108 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 2109 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 2110 Using SG-1 standard quadrature grid 2111 A restricted SCF calculation will be 2112 performed using DIIS 2113 SCF converges when DIIS error is below 1.0e-08 2114 --------------------------------------- 2115 Cycle Energy DIIS error 2116 --------------------------------------- 2117 1 -382.2992094701 1.14e-03 2118 2 -382.3000839544 1.29e-03 2119 3 -382.3012096289 3.14e-04 2120 4 -382.3012643154 8.32e-05 2121 5 -382.3012679446 2.98e-05 2122 6 -382.3012684544 9.97e-06 2123 7 -382.3012685068 3.04e-06 2124 8 -382.3012685123 9.49e-07 2125 9 -382.3012685128 1.57e-07 2126 10 -382.3012685128 3.25e-08 2127 11 -382.3012685128 6.87e-09 Convergence criterion met 2128 --------------------------------------- 2129 SCF time: CPU 4.14s wall 5.00s 2130 SCF energy in the final basis set = -382.3012685128 2131 Total energy in the final basis set = -382.3012685128 2132 2133 -------------------------------------------------------------- 2134 Orbital Energies (a.u.) and Symmetries 2135 -------------------------------------------------------------- 2136 Warning : Irrep of orbital( 1) could not be determined 2137 Warning : Irrep of orbital( 2) could not be determined 2138 Warning : Irrep of orbital( 3) could not be determined 2139 Warning : Irrep of orbital( 4) could not be determined 2140 Warning : Irrep of orbital( 5) could not be determined 2141 Warning : Irrep of orbital( 6) could not be determined 2142 Warning : Irrep of orbital( 7) could not be determined 2143 Warning : Irrep of orbital( 8) could not be determined 2144 Warning : Irrep of orbital( 9) could not be determined 2145 Warning : Irrep of orbital( 10) could not be determined 2146 Warning : Irrep of orbital( 12) could not be determined 2147 Warning : Irrep of orbital( 13) could not be determined 2148 Warning : Irrep of orbital( 15) could not be determined 2149 Warning : Irrep of orbital( 16) could not be determined 2150 Warning : Irrep of orbital( 17) could not be determined 2151 Warning : Irrep of orbital( 18) could not be determined 2152 Warning : Irrep of orbital( 19) could not be determined 2153 Warning : Irrep of orbital( 20) could not be determined 2154 Warning : Irrep of orbital( 21) could not be determined 2155 Warning : Irrep of orbital( 22) could not be determined 2156 Warning : Irrep of orbital( 23) could not be determined 2157 Warning : Irrep of orbital( 24) could not be determined 2158 Warning : Irrep of orbital( 25) could not be determined 2159 Warning : Irrep of orbital( 26) could not be determined 2160 Warning : Irrep of orbital( 27) could not be determined 2161 Warning : Irrep of orbital( 29) could not be determined 2162 Warning : Irrep of orbital( 31) could not be determined 2163 Warning : Irrep of orbital( 32) could not be determined 2164 Warning : Irrep of orbital( 33) could not be determined 2165 Warning : Irrep of orbital( 35) could not be determined 2166 Warning : Irrep of orbital( 36) could not be determined 2167 Warning : Irrep of orbital( 38) could not be determined 2168 Warning : Irrep of orbital( 39) could not be determined 2169 Warning : Irrep of orbital( 41) could not be determined 2170 Warning : Irrep of orbital( 42) could not be determined 2171 Warning : Irrep of orbital( 43) could not be determined 2172 Warning : Irrep of orbital( 44) could not be determined 2173 Warning : Irrep of orbital( 45) could not be determined 2174 Warning : Irrep of orbital( 46) could not be determined 2175 Warning : Irrep of orbital( 47) could not be determined 2176 Warning : Irrep of orbital( 48) could not be determined 2177 Warning : Irrep of orbital( 49) could not be determined 2178 Warning : Irrep of orbital( 50) could not be determined 2179 Warning : Irrep of orbital( 51) could not be determined 2180 Warning : Irrep of orbital( 52) could not be determined 2181 Warning : Irrep of orbital( 55) could not be determined 2182 Warning : Irrep of orbital( 56) could not be determined 2183 Warning : Irrep of orbital( 57) could not be determined 2184 Warning : Irrep of orbital( 58) could not be determined 2185 Warning : Irrep of orbital( 59) could not be determined 2186 2187 Alpha MOs, Restricted 2188 -- Occupied -- 2189-10.022 -10.020 -10.016 -10.008 -10.008 -10.005 -10.005 -10.004 2190 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 2191 -9.993 -9.979 -0.818 -0.758 -0.720 -0.704 -0.669 -0.587 2192 0 xxx 0 xxx 1 Ag 0 xxx 0 xxx 1 Bu 0 xxx 0 xxx 2193 -0.561 -0.534 -0.509 -0.463 -0.441 -0.411 -0.400 -0.397 2194 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 2195 -0.376 -0.357 -0.348 -0.331 -0.306 -0.295 -0.278 -0.265 2196 0 xxx 0 xxx 0 xxx 1 Au 0 xxx 2 Ag 0 xxx 0 xxx 2197 -0.216 -0.198 -0.158 2198 0 xxx 1 Bg 0 xxx 2199 -- Virtual -- 2200 0.048 0.091 0.116 0.183 0.281 0.315 0.330 0.364 2201 0 xxx 2 Au 0 xxx 0 xxx 2 Bg 0 xxx 0 xxx 0 xxx 2202 0.373 0.402 0.420 0.428 0.444 0.470 0.498 0.538 2203 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 2204 0.570 0.587 0.610 0.623 0.650 0.692 0.744 0.807 2205 0 xxx 3 Ag 2 Bu 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 2206 0.816 2207 3 Bu 2208 2209 Beta MOs, Restricted 2210 -- Occupied -- 2211-10.022 -10.020 -10.016 -10.008 -10.008 -10.005 -10.005 -10.004 2212 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 2213 -9.993 -9.979 -0.818 -0.758 -0.720 -0.704 -0.669 -0.587 2214 0 xxx 0 xxx 1 Ag 0 xxx 0 xxx 1 Bu 0 xxx 0 xxx 2215 -0.561 -0.534 -0.509 -0.463 -0.441 -0.411 -0.400 -0.397 2216 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 2217 -0.376 -0.357 -0.348 -0.331 -0.306 -0.295 -0.278 -0.265 2218 0 xxx 0 xxx 0 xxx 1 Au 0 xxx 2 Ag 0 xxx 0 xxx 2219 -0.216 -0.198 -0.158 2220 0 xxx 1 Bg 0 xxx 2221 -- Virtual -- 2222 0.048 0.091 0.116 0.183 0.281 0.315 0.330 0.364 2223 0 xxx 2 Au 0 xxx 0 xxx 2 Bg 0 xxx 0 xxx 0 xxx 2224 0.373 0.402 0.420 0.428 0.444 0.470 0.498 0.538 2225 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 2226 0.570 0.587 0.610 0.623 0.650 0.692 0.744 0.807 2227 0 xxx 3 Ag 2 Bu 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 2228 0.816 2229 3 Bu 2230 -------------------------------------------------------------- 2231 2232 Ground-State Mulliken Net Atomic Charges 2233 2234 Atom Charge (a.u.) 2235 ---------------------------------------- 2236 1 C 0.001223 2237 2 C -0.078743 2238 3 C -0.078958 2239 4 C -0.009435 2240 5 C -0.079737 2241 6 C -0.075469 2242 7 H 0.081992 2243 8 H 0.073578 2244 9 H 0.075542 2245 10 H 0.085864 2246 11 C -0.074070 2247 12 C -0.164385 2248 13 H 0.074699 2249 14 H 0.064474 2250 15 H 0.073679 2251 16 C -0.076520 2252 17 C -0.148339 2253 18 H 0.082925 2254 19 H 0.092247 2255 20 H 0.079435 2256 ---------------------------------------- 2257 Sum of atomic charges = -0.000000 2258 2259 ----------------------------------------------------------------- 2260 Cartesian Multipole Moments 2261 ----------------------------------------------------------------- 2262 Charge (ESU x 10^10) 2263 0.0000 2264 Dipole Moment (Debye) 2265 X 1.2203 Y -0.0783 Z -0.0000 2266 Tot 1.2228 2267 Quadrupole Moments (Debye-Ang) 2268 XX -50.9633 XY -0.1104 YY -50.1445 2269 XZ -0.0000 YZ 0.0000 ZZ -58.5741 2270 Octopole Moments (Debye-Ang^2) 2271 XXX 20.7953 XXY -1.1859 XYY 1.1296 2272 YYY 0.0560 XXZ -0.0000 XYZ -0.0000 2273 YYZ -0.0000 XZZ 0.4047 YZZ -0.0444 2274 ZZZ -0.0000 2275 Hexadecapole Moments (Debye-Ang^3) 2276 XXXX -1811.1716 XXXY 0.5105 XXYY -358.4248 2277 XYYY 3.4706 YYYY -329.5829 XXXZ -0.0000 2278 XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000 2279 XXZZ -356.7082 XYZZ -0.0671 YYZZ -72.1357 2280 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -47.5453 2281 ----------------------------------------------------------------- 2282 Calculating analytic gradient of the SCF energy 2283 Gradient of SCF Energy 2284 1 2 3 4 5 6 2285 1 -0.0517139 0.0071132 -0.0009670 0.0501096 -0.0057353 0.0020647 2286 2 -0.0086185 -0.0193474 -0.0194610 0.0087339 0.0190923 0.0202235 2287 3 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 2288 7 8 9 10 11 12 2289 1 -0.0004438 -0.0035163 0.0001533 0.0031632 -0.0405223 0.0244156 2290 2 0.0012685 0.0013778 -0.0011618 -0.0014582 0.0036105 -0.0131469 2291 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 2292 13 14 15 16 17 18 2293 1 0.0031450 -0.0017659 0.0001528 0.0388949 -0.0224723 -0.0028472 2294 2 0.0005394 0.0018782 0.0034556 -0.0057273 0.0134288 -0.0001292 2295 3 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 2296 19 20 2297 1 0.0011132 -0.0003414 2298 2 -0.0021504 -0.0024077 2299 3 -0.0000000 -0.0000000 2300 Max gradient component = 5.171E-02 2301 RMS gradient = 1.395E-02 2302 Gradient time: CPU 0.91 s wall 0.91 s 2303 Applying Cartesian multipole field 2304 Component Value 2305 --------- ----- 2306 (1,0,0) -1.88973E-03 2307 (0,1,0) 1.88973E-03 2308 Guess MOs from SCF MO coefficient file 2309 2310 ----------------------------------------------------------------------- 2311 General SCF calculation program by 2312 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 2313 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 2314 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 2315 ----------------------------------------------------------------------- 2316 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 2317 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 2318 Using SG-1 standard quadrature grid 2319 A restricted SCF calculation will be 2320 performed using DIIS 2321 SCF converges when DIIS error is below 1.0e-08 2322 --------------------------------------- 2323 Cycle Energy DIIS error 2324 --------------------------------------- 2325 1 -382.3004194681 4.99e-04 2326 2 -382.3005556148 4.99e-04 2327 3 -382.3007175180 1.88e-04 2328 4 -382.3007379740 4.94e-05 2329 5 -382.3007392242 1.71e-05 2330 6 -382.3007393831 2.33e-06 2331 7 -382.3007393865 5.11e-07 2332 8 -382.3007393866 3.17e-07 2333 9 -382.3007393867 3.78e-08 2334 10 -382.3007393867 2.82e-08 2335 11 -382.3007393867 3.62e-09 Convergence criterion met 2336 --------------------------------------- 2337 SCF time: CPU 4.05s wall 4.00s 2338 SCF energy in the final basis set = -382.3007393867 2339 Total energy in the final basis set = -382.3007393867 2340 2341 -------------------------------------------------------------- 2342 Orbital Energies (a.u.) and Symmetries 2343 -------------------------------------------------------------- 2344 Warning : Irrep of orbital( 1) could not be determined 2345 Warning : Irrep of orbital( 2) could not be determined 2346 Warning : Irrep of orbital( 3) could not be determined 2347 Warning : Irrep of orbital( 4) could not be determined 2348 Warning : Irrep of orbital( 5) could not be determined 2349 Warning : Irrep of orbital( 6) could not be determined 2350 Warning : Irrep of orbital( 7) could not be determined 2351 Warning : Irrep of orbital( 8) could not be determined 2352 Warning : Irrep of orbital( 9) could not be determined 2353 Warning : Irrep of orbital( 10) could not be determined 2354 Warning : Irrep of orbital( 12) could not be determined 2355 Warning : Irrep of orbital( 13) could not be determined 2356 Warning : Irrep of orbital( 18) could not be determined 2357 Warning : Irrep of orbital( 19) could not be determined 2358 Warning : Irrep of orbital( 20) could not be determined 2359 Warning : Irrep of orbital( 21) could not be determined 2360 Warning : Irrep of orbital( 23) could not be determined 2361 Warning : Irrep of orbital( 24) could not be determined 2362 Warning : Irrep of orbital( 26) could not be determined 2363 Warning : Irrep of orbital( 27) could not be determined 2364 Warning : Irrep of orbital( 29) could not be determined 2365 Warning : Irrep of orbital( 31) could not be determined 2366 Warning : Irrep of orbital( 32) could not be determined 2367 Warning : Irrep of orbital( 33) could not be determined 2368 Warning : Irrep of orbital( 41) could not be determined 2369 Warning : Irrep of orbital( 42) could not be determined 2370 Warning : Irrep of orbital( 43) could not be determined 2371 Warning : Irrep of orbital( 44) could not be determined 2372 Warning : Irrep of orbital( 45) could not be determined 2373 Warning : Irrep of orbital( 46) could not be determined 2374 Warning : Irrep of orbital( 47) could not be determined 2375 Warning : Irrep of orbital( 48) could not be determined 2376 Warning : Irrep of orbital( 49) could not be determined 2377 Warning : Irrep of orbital( 50) could not be determined 2378 Warning : Irrep of orbital( 55) could not be determined 2379 Warning : Irrep of orbital( 56) could not be determined 2380 2381 Alpha MOs, Restricted 2382 -- Occupied -- 2383-10.019 -10.017 -10.014 -10.008 -10.007 -10.006 -10.004 -10.001 2384 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 2385 -9.998 -9.986 -0.818 -0.756 -0.720 -0.704 -0.670 -0.585 2386 0 xxx 0 xxx 1 Ag 0 xxx 0 xxx 1 Bu 2 Bu 2 Ag 2387 -0.561 -0.532 -0.511 -0.462 -0.439 -0.410 -0.400 -0.397 2388 3 Ag 0 xxx 0 xxx 0 xxx 0 xxx 3 Bu 0 xxx 0 xxx 2389 -0.376 -0.357 -0.349 -0.330 -0.305 -0.295 -0.280 -0.264 2390 4 Bu 0 xxx 0 xxx 1 Au 0 xxx 4 Ag 0 xxx 0 xxx 2391 -0.216 -0.197 -0.160 2392 0 xxx 1 Bg 2 Bg 2393 -- Virtual -- 2394 0.049 0.091 0.116 0.182 0.280 0.318 0.329 0.365 2395 2 Au 3 Au 3 Bg 4 Au 4 Bg 0 xxx 0 xxx 0 xxx 2396 0.372 0.408 0.420 0.422 0.445 0.469 0.497 0.539 2397 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 5 Ag 2398 0.570 0.587 0.610 0.625 0.647 0.693 0.743 0.806 2399 5 Bu 6 Ag 6 Bu 0 xxx 0 xxx 7 Ag 7 Bu 8 Ag 2400 0.816 2401 8 Bu 2402 2403 Beta MOs, Restricted 2404 -- Occupied -- 2405-10.019 -10.017 -10.014 -10.008 -10.007 -10.006 -10.004 -10.001 2406 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 2407 -9.998 -9.986 -0.818 -0.756 -0.720 -0.704 -0.670 -0.585 2408 0 xxx 0 xxx 1 Ag 0 xxx 0 xxx 1 Bu 2 Bu 2 Ag 2409 -0.561 -0.532 -0.511 -0.462 -0.439 -0.410 -0.400 -0.397 2410 3 Ag 0 xxx 0 xxx 0 xxx 0 xxx 3 Bu 0 xxx 0 xxx 2411 -0.376 -0.357 -0.349 -0.330 -0.305 -0.295 -0.280 -0.264 2412 4 Bu 0 xxx 0 xxx 1 Au 0 xxx 4 Ag 0 xxx 0 xxx 2413 -0.216 -0.197 -0.160 2414 0 xxx 1 Bg 2 Bg 2415 -- Virtual -- 2416 0.049 0.091 0.116 0.182 0.280 0.318 0.329 0.365 2417 2 Au 3 Au 3 Bg 4 Au 4 Bg 0 xxx 0 xxx 0 xxx 2418 0.372 0.408 0.420 0.422 0.445 0.469 0.497 0.539 2419 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 5 Ag 2420 0.570 0.587 0.610 0.625 0.647 0.693 0.743 0.806 2421 5 Bu 6 Ag 6 Bu 0 xxx 0 xxx 7 Ag 7 Bu 8 Ag 2422 0.816 2423 8 Bu 2424 -------------------------------------------------------------- 2425 2426 Ground-State Mulliken Net Atomic Charges 2427 2428 Atom Charge (a.u.) 2429 ---------------------------------------- 2430 1 C -0.001801 2431 2 C -0.081046 2432 3 C -0.079599 2433 4 C -0.006414 2434 5 C -0.077440 2435 6 C -0.074824 2436 7 H 0.075124 2437 8 H 0.072817 2438 9 H 0.082401 2439 10 H 0.086624 2440 11 C -0.073384 2441 12 C -0.161593 2442 13 H 0.081221 2443 14 H 0.071497 2444 15 H 0.070914 2445 16 C -0.077167 2446 17 C -0.151156 2447 18 H 0.076401 2448 19 H 0.085230 2449 20 H 0.082195 2450 ---------------------------------------- 2451 Sum of atomic charges = -0.000000 2452 2453 ----------------------------------------------------------------- 2454 Cartesian Multipole Moments 2455 ----------------------------------------------------------------- 2456 Charge (ESU x 10^10) 2457 0.0000 2458 Dipole Moment (Debye) 2459 X 0.6485 Y -0.3666 Z 0.0000 2460 Tot 0.7449 2461 Quadrupole Moments (Debye-Ang) 2462 XX -50.9638 XY -0.1106 YY -50.1436 2463 XZ 0.0000 YZ -0.0000 ZZ -58.5741 2464 Octopole Moments (Debye-Ang^2) 2465 XXX 11.4340 XXY -2.2512 XYY 0.4932 2466 YYY -1.3046 XXZ 0.0000 XYZ -0.0000 2467 YYZ -0.0000 XZZ 0.2213 YZZ -0.1140 2468 ZZZ 0.0000 2469 Hexadecapole Moments (Debye-Ang^3) 2470 XXXX -1811.1517 XXXY 0.4991 XXYY -358.4249 2471 XYYY 3.4701 YYYY -329.5808 XXXZ 0.0000 2472 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 2473 XXZZ -356.7105 XYZZ -0.0671 YYZZ -72.1349 2474 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -47.5455 2475 ----------------------------------------------------------------- 2476 Calculating analytic gradient of the SCF energy 2477 Gradient of SCF Energy 2478 1 2 3 4 5 6 2479 1 -0.0510428 0.0067414 -0.0012921 0.0502435 -0.0057997 0.0014982 2480 2 -0.0089239 -0.0191372 -0.0196296 0.0083295 0.0191770 0.0198317 2481 3 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 2482 7 8 9 10 11 12 2483 1 -0.0003859 -0.0034079 0.0001853 0.0032900 -0.0398178 0.0239316 2484 2 0.0013550 0.0015164 -0.0010660 -0.0013010 0.0040781 -0.0132520 2485 3 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 2486 13 14 15 16 17 18 2487 1 0.0030809 -0.0017512 0.0001585 0.0391248 -0.0227914 -0.0028839 2488 2 0.0005037 0.0020048 0.0032552 -0.0051398 0.0131361 -0.0001563 2489 3 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 2490 19 20 2491 1 0.0012544 -0.0003358 2492 2 -0.0019934 -0.0025884 2493 3 -0.0000000 0.0000000 2494 Max gradient component = 5.104E-02 2495 RMS gradient = 1.388E-02 2496 Gradient time: CPU 0.90 s wall 0.90 s 2497 Applying Cartesian multipole field 2498 Component Value 2499 --------- ----- 2500 (1,0,0) -1.88973E-03 2501 (0,1,0) -1.88973E-03 2502 Guess MOs from SCF MO coefficient file 2503 2504 ----------------------------------------------------------------------- 2505 General SCF calculation program by 2506 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 2507 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 2508 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 2509 ----------------------------------------------------------------------- 2510 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 2511 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 2512 Using SG-1 standard quadrature grid 2513 A restricted SCF calculation will be 2514 performed using DIIS 2515 SCF converges when DIIS error is below 1.0e-08 2516 --------------------------------------- 2517 Cycle Energy DIIS error 2518 --------------------------------------- 2519 1 -382.3001942723 7.18e-04 2520 2 -382.3000983811 9.22e-04 2521 3 -382.3006500037 2.32e-04 2522 4 -382.3006795321 5.15e-05 2523 5 -382.3006810816 6.19e-06 2524 6 -382.3006811030 1.93e-06 2525 7 -382.3006811051 7.23e-07 2526 8 -382.3006811054 1.14e-07 2527 9 -382.3006811054 2.17e-08 2528 10 -382.3006811054 1.06e-08 2529 11 -382.3006811054 1.82e-09 Convergence criterion met 2530 --------------------------------------- 2531 SCF time: CPU 4.03s wall 4.00s 2532 SCF energy in the final basis set = -382.3006811054 2533 Total energy in the final basis set = -382.3006811054 2534 2535 -------------------------------------------------------------- 2536 Orbital Energies (a.u.) and Symmetries 2537 -------------------------------------------------------------- 2538 Warning : Irrep of orbital( 1) could not be determined 2539 Warning : Irrep of orbital( 2) could not be determined 2540 Warning : Irrep of orbital( 3) could not be determined 2541 Warning : Irrep of orbital( 4) could not be determined 2542 Warning : Irrep of orbital( 5) could not be determined 2543 Warning : Irrep of orbital( 6) could not be determined 2544 Warning : Irrep of orbital( 7) could not be determined 2545 Warning : Irrep of orbital( 8) could not be determined 2546 Warning : Irrep of orbital( 9) could not be determined 2547 Warning : Irrep of orbital( 10) could not be determined 2548 Warning : Irrep of orbital( 12) could not be determined 2549 Warning : Irrep of orbital( 13) could not be determined 2550 Warning : Irrep of orbital( 18) could not be determined 2551 Warning : Irrep of orbital( 19) could not be determined 2552 Warning : Irrep of orbital( 20) could not be determined 2553 Warning : Irrep of orbital( 21) could not be determined 2554 Warning : Irrep of orbital( 22) could not be determined 2555 Warning : Irrep of orbital( 24) could not be determined 2556 Warning : Irrep of orbital( 26) could not be determined 2557 Warning : Irrep of orbital( 27) could not be determined 2558 Warning : Irrep of orbital( 29) could not be determined 2559 Warning : Irrep of orbital( 31) could not be determined 2560 Warning : Irrep of orbital( 32) could not be determined 2561 Warning : Irrep of orbital( 33) could not be determined 2562 Warning : Irrep of orbital( 38) could not be determined 2563 Warning : Irrep of orbital( 41) could not be determined 2564 Warning : Irrep of orbital( 42) could not be determined 2565 Warning : Irrep of orbital( 43) could not be determined 2566 Warning : Irrep of orbital( 44) could not be determined 2567 Warning : Irrep of orbital( 45) could not be determined 2568 Warning : Irrep of orbital( 46) could not be determined 2569 Warning : Irrep of orbital( 47) could not be determined 2570 Warning : Irrep of orbital( 48) could not be determined 2571 Warning : Irrep of orbital( 49) could not be determined 2572 Warning : Irrep of orbital( 50) could not be determined 2573 Warning : Irrep of orbital( 55) could not be determined 2574 Warning : Irrep of orbital( 56) could not be determined 2575 Warning : Irrep of orbital( 57) could not be determined 2576 Warning : Irrep of orbital( 58) could not be determined 2577 2578 Alpha MOs, Restricted 2579 -- Occupied -- 2580-10.019 -10.017 -10.015 -10.008 -10.006 -10.005 -10.005 -10.000 2581 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 2582 -9.999 -9.985 -0.818 -0.756 -0.720 -0.704 -0.670 -0.585 2583 0 xxx 0 xxx 1 Ag 0 xxx 0 xxx 1 Bu 2 Bu 2 Ag 2584 -0.561 -0.533 -0.511 -0.462 -0.439 -0.411 -0.400 -0.397 2585 3 Ag 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 3 Bu 0 xxx 2586 -0.375 -0.358 -0.348 -0.330 -0.306 -0.295 -0.280 -0.264 2587 4 Bu 0 xxx 0 xxx 1 Au 0 xxx 4 Ag 0 xxx 0 xxx 2588 -0.216 -0.198 -0.160 2589 0 xxx 1 Bg 2 Bg 2590 -- Virtual -- 2591 0.049 0.091 0.116 0.182 0.280 0.317 0.331 0.365 2592 2 Au 3 Au 0 xxx 4 Au 3 Bg 0 xxx 0 xxx 0 xxx 2593 0.371 0.408 0.418 0.425 0.445 0.469 0.496 0.539 2594 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 5 Ag 2595 0.571 0.587 0.610 0.625 0.647 0.693 0.743 0.806 2596 5 Bu 6 Ag 6 Bu 0 xxx 0 xxx 0 xxx 0 xxx 7 Ag 2597 0.816 2598 7 Bu 2599 2600 Beta MOs, Restricted 2601 -- Occupied -- 2602-10.019 -10.017 -10.015 -10.008 -10.006 -10.005 -10.005 -10.000 2603 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 2604 -9.999 -9.985 -0.818 -0.756 -0.720 -0.704 -0.670 -0.585 2605 0 xxx 0 xxx 1 Ag 0 xxx 0 xxx 1 Bu 2 Bu 2 Ag 2606 -0.561 -0.533 -0.511 -0.462 -0.439 -0.411 -0.400 -0.397 2607 3 Ag 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 3 Bu 0 xxx 2608 -0.375 -0.358 -0.348 -0.330 -0.306 -0.295 -0.280 -0.264 2609 4 Bu 0 xxx 0 xxx 1 Au 0 xxx 4 Ag 0 xxx 0 xxx 2610 -0.216 -0.198 -0.160 2611 0 xxx 1 Bg 2 Bg 2612 -- Virtual -- 2613 0.049 0.091 0.116 0.182 0.280 0.317 0.331 0.365 2614 2 Au 3 Au 0 xxx 4 Au 3 Bg 0 xxx 0 xxx 0 xxx 2615 0.371 0.408 0.418 0.425 0.445 0.469 0.496 0.539 2616 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 5 Ag 2617 0.571 0.587 0.610 0.625 0.647 0.693 0.743 0.806 2618 5 Bu 6 Ag 6 Bu 0 xxx 0 xxx 0 xxx 0 xxx 7 Ag 2619 0.816 2620 7 Bu 2621 -------------------------------------------------------------- 2622 2623 Ground-State Mulliken Net Atomic Charges 2624 2625 Atom Charge (a.u.) 2626 ---------------------------------------- 2627 1 C -0.001078 2628 2 C -0.076942 2629 3 C -0.076572 2630 4 C -0.007130 2631 5 C -0.081539 2632 6 C -0.077858 2633 7 H 0.085626 2634 8 H 0.080481 2635 9 H 0.071897 2636 10 H 0.078965 2637 11 C -0.075929 2638 12 C -0.159168 2639 13 H 0.072295 2640 14 H 0.071350 2641 15 H 0.079324 2642 16 C -0.074621 2643 17 C -0.153586 2644 18 H 0.085327 2645 19 H 0.085375 2646 20 H 0.073781 2647 ---------------------------------------- 2648 Sum of atomic charges = -0.000000 2649 2650 ----------------------------------------------------------------- 2651 Cartesian Multipole Moments 2652 ----------------------------------------------------------------- 2653 Charge (ESU x 10^10) 2654 0.0000 2655 Dipole Moment (Debye) 2656 X 0.5701 Y 0.2882 Z 0.0000 2657 Tot 0.6388 2658 Quadrupole Moments (Debye-Ang) 2659 XX -50.9645 XY -0.1107 YY -50.1438 2660 XZ -0.0000 YZ -0.0000 ZZ -58.5742 2661 Octopole Moments (Debye-Ang^2) 2662 XXX 9.3353 XXY 1.0658 XYY 0.6350 2663 YYY 1.3603 XXZ -0.0000 XYZ -0.0000 2664 YYZ 0.0000 XZZ 0.1826 YZZ 0.0696 2665 ZZZ 0.0000 2666 Hexadecapole Moments (Debye-Ang^3) 2667 XXXX -1811.1711 XXXY 0.5004 XXYY -358.4263 2668 XYYY 3.4683 YYYY -329.5824 XXXZ 0.0000 2669 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 2670 XXZZ -356.7115 XYZZ -0.0670 YYZZ -72.1350 2671 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -47.5455 2672 ----------------------------------------------------------------- 2673 Calculating analytic gradient of the SCF energy 2674 Gradient of SCF Energy 2675 1 2 3 4 5 6 2676 1 -0.0510454 0.0064943 -0.0009582 0.0502366 -0.0060562 0.0018518 2677 2 -0.0082743 -0.0193045 -0.0194545 0.0089814 0.0190110 0.0200143 2678 3 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 2679 7 8 9 10 11 12 2680 1 -0.0003453 -0.0034794 0.0002557 0.0032441 -0.0399225 0.0237513 2681 2 0.0011078 0.0012776 -0.0012898 -0.0015737 0.0040680 -0.0129791 2682 3 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 2683 13 14 15 16 17 18 2684 1 0.0030519 -0.0015818 0.0002256 0.0389862 -0.0229484 -0.0029498 2685 2 0.0003766 0.0018778 0.0031230 -0.0051221 0.0133769 -0.0003125 2686 3 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 2687 19 20 2688 1 0.0014274 -0.0002377 2689 2 -0.0021610 -0.0027430 2690 3 -0.0000000 0.0000000 2691 Max gradient component = 5.105E-02 2692 RMS gradient = 1.387E-02 2693 Gradient time: CPU 0.91 s wall 0.91 s 2694 Applying Cartesian multipole field 2695 Component Value 2696 --------- ----- 2697 (1,0,0) -1.88973E-03 2698 (0,0,1) 1.88973E-03 2699 Guess MOs from SCF MO coefficient file 2700 2701 ----------------------------------------------------------------------- 2702 General SCF calculation program by 2703 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 2704 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 2705 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 2706 ----------------------------------------------------------------------- 2707 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 2708 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 2709 Using SG-1 standard quadrature grid 2710 A restricted SCF calculation will be 2711 performed using DIIS 2712 SCF converges when DIIS error is below 1.0e-08 2713 --------------------------------------- 2714 Cycle Energy DIIS error 2715 --------------------------------------- 2716 1 -382.3004668289 3.83e-04 2717 2 -382.3004620085 4.62e-04 2718 3 -382.3005976969 1.37e-04 2719 4 -382.3006082043 2.63e-05 2720 5 -382.3006086092 3.78e-06 2721 6 -382.3006086178 1.01e-06 2722 7 -382.3006086183 5.07e-07 2723 8 -382.3006086184 6.06e-08 2724 9 -382.3006086184 1.48e-08 2725 10 -382.3006086184 4.57e-09 Convergence criterion met 2726 --------------------------------------- 2727 SCF time: CPU 3.72s wall 4.00s 2728 SCF energy in the final basis set = -382.3006086184 2729 Total energy in the final basis set = -382.3006086184 2730 2731 -------------------------------------------------------------- 2732 Orbital Energies (a.u.) and Symmetries 2733 -------------------------------------------------------------- 2734 Warning : Irrep of orbital( 1) could not be determined 2735 Warning : Irrep of orbital( 2) could not be determined 2736 Warning : Irrep of orbital( 3) could not be determined 2737 Warning : Irrep of orbital( 4) could not be determined 2738 Warning : Irrep of orbital( 5) could not be determined 2739 Warning : Irrep of orbital( 6) could not be determined 2740 Warning : Irrep of orbital( 7) could not be determined 2741 Warning : Irrep of orbital( 8) could not be determined 2742 Warning : Irrep of orbital( 9) could not be determined 2743 Warning : Irrep of orbital( 10) could not be determined 2744 Warning : Irrep of orbital( 12) could not be determined 2745 Warning : Irrep of orbital( 13) could not be determined 2746 Warning : Irrep of orbital( 18) could not be determined 2747 Warning : Irrep of orbital( 19) could not be determined 2748 Warning : Irrep of orbital( 20) could not be determined 2749 Warning : Irrep of orbital( 21) could not be determined 2750 Warning : Irrep of orbital( 24) could not be determined 2751 Warning : Irrep of orbital( 26) could not be determined 2752 Warning : Irrep of orbital( 27) could not be determined 2753 Warning : Irrep of orbital( 29) could not be determined 2754 Warning : Irrep of orbital( 31) could not be determined 2755 Warning : Irrep of orbital( 32) could not be determined 2756 Warning : Irrep of orbital( 33) could not be determined 2757 Warning : Irrep of orbital( 38) could not be determined 2758 Warning : Irrep of orbital( 41) could not be determined 2759 Warning : Irrep of orbital( 42) could not be determined 2760 Warning : Irrep of orbital( 43) could not be determined 2761 Warning : Irrep of orbital( 44) could not be determined 2762 Warning : Irrep of orbital( 45) could not be determined 2763 Warning : Irrep of orbital( 46) could not be determined 2764 Warning : Irrep of orbital( 47) could not be determined 2765 Warning : Irrep of orbital( 48) could not be determined 2766 Warning : Irrep of orbital( 49) could not be determined 2767 Warning : Irrep of orbital( 50) could not be determined 2768 Warning : Irrep of orbital( 55) could not be determined 2769 Warning : Irrep of orbital( 56) could not be determined 2770 Warning : Irrep of orbital( 58) could not be determined 2771 2772 Alpha MOs, Restricted 2773 -- Occupied -- 2774-10.019 -10.017 -10.015 -10.007 -10.007 -10.006 -10.005 -10.000 2775 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 2776 -9.999 -9.985 -0.818 -0.756 -0.720 -0.704 -0.670 -0.585 2777 0 xxx 0 xxx 1 Ag 0 xxx 0 xxx 1 Bu 2 Bu 2 Ag 2778 -0.561 -0.533 -0.511 -0.462 -0.439 -0.410 -0.400 -0.397 2779 3 Ag 0 xxx 0 xxx 0 xxx 0 xxx 3 Bu 4 Bu 0 xxx 2780 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.280 -0.264 2781 5 Bu 0 xxx 0 xxx 1 Au 0 xxx 4 Ag 0 xxx 0 xxx 2782 -0.216 -0.198 -0.160 2783 0 xxx 1 Bg 2 Bg 2784 -- Virtual -- 2785 0.049 0.091 0.116 0.182 0.280 0.318 0.330 0.365 2786 2 Au 3 Au 0 xxx 4 Au 3 Bg 0 xxx 0 xxx 0 xxx 2787 0.371 0.408 0.419 0.423 0.445 0.469 0.496 0.539 2788 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 5 Ag 2789 0.571 0.587 0.610 0.625 0.647 0.693 0.743 0.806 2790 6 Bu 6 Ag 7 Bu 0 xxx 0 xxx 7 Ag 0 xxx 8 Ag 2791 0.816 2792 8 Bu 2793 2794 Beta MOs, Restricted 2795 -- Occupied -- 2796-10.019 -10.017 -10.015 -10.007 -10.007 -10.006 -10.005 -10.000 2797 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 2798 -9.999 -9.985 -0.818 -0.756 -0.720 -0.704 -0.670 -0.585 2799 0 xxx 0 xxx 1 Ag 0 xxx 0 xxx 1 Bu 2 Bu 2 Ag 2800 -0.561 -0.533 -0.511 -0.462 -0.439 -0.410 -0.400 -0.397 2801 3 Ag 0 xxx 0 xxx 0 xxx 0 xxx 3 Bu 4 Bu 0 xxx 2802 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.280 -0.264 2803 5 Bu 0 xxx 0 xxx 1 Au 0 xxx 4 Ag 0 xxx 0 xxx 2804 -0.216 -0.198 -0.160 2805 0 xxx 1 Bg 2 Bg 2806 -- Virtual -- 2807 0.049 0.091 0.116 0.182 0.280 0.318 0.330 0.365 2808 2 Au 3 Au 0 xxx 4 Au 3 Bg 0 xxx 0 xxx 0 xxx 2809 0.371 0.408 0.419 0.423 0.445 0.469 0.496 0.539 2810 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 5 Ag 2811 0.571 0.587 0.610 0.625 0.647 0.693 0.743 0.806 2812 6 Bu 6 Ag 7 Bu 0 xxx 0 xxx 7 Ag 0 xxx 8 Ag 2813 0.816 2814 8 Bu 2815 -------------------------------------------------------------- 2816 2817 Ground-State Mulliken Net Atomic Charges 2818 2819 Atom Charge (a.u.) 2820 ---------------------------------------- 2821 1 C -0.001439 2822 2 C -0.078996 2823 3 C -0.078086 2824 4 C -0.006771 2825 5 C -0.079491 2826 6 C -0.076341 2827 7 H 0.080376 2828 8 H 0.076650 2829 9 H 0.077150 2830 10 H 0.082795 2831 11 C -0.074657 2832 12 C -0.160381 2833 13 H 0.076759 2834 14 H 0.071423 2835 15 H 0.075119 2836 16 C -0.075895 2837 17 C -0.152371 2838 18 H 0.080865 2839 19 H 0.085302 2840 20 H 0.077989 2841 ---------------------------------------- 2842 Sum of atomic charges = -0.000000 2843 2844 ----------------------------------------------------------------- 2845 Cartesian Multipole Moments 2846 ----------------------------------------------------------------- 2847 Charge (ESU x 10^10) 2848 0.0000 2849 Dipole Moment (Debye) 2850 X 0.6093 Y -0.0392 Z -0.0540 2851 Tot 0.6129 2852 Quadrupole Moments (Debye-Ang) 2853 XX -50.9640 XY -0.1106 YY -50.1435 2854 XZ -0.0005 YZ 0.0001 ZZ -58.5742 2855 Octopole Moments (Debye-Ang^2) 2856 XXX 10.3849 XXY -0.5927 XYY 0.5641 2857 YYY 0.0279 XXZ -0.3341 XYZ 0.0033 2858 YYZ -0.0596 XZZ 0.2020 YZZ -0.0222 2859 ZZZ -0.0304 2860 Hexadecapole Moments (Debye-Ang^3) 2861 XXXX -1811.1619 XXXY 0.4990 XXYY -358.4241 2862 XYYY 3.4696 YYYY -329.5798 XXXZ -0.0082 2863 XXYZ 0.0010 XYYZ -0.0003 YYYZ 0.0001 2864 XXZZ -356.7111 XYZZ -0.0671 YYZZ -72.1350 2865 XZZZ -0.0004 YZZZ 0.0001 ZZZZ -47.5456 2866 ----------------------------------------------------------------- 2867 Calculating analytic gradient of the SCF energy 2868 Gradient of SCF Energy 2869 1 2 3 4 5 6 2870 1 -0.0510443 0.0066214 -0.0011302 0.0502403 -0.0059315 0.0016799 2871 2 -0.0085998 -0.0192201 -0.0195438 0.0086563 0.0190931 0.0199248 2872 3 0.0000664 -0.0001764 -0.0001580 0.0000349 -0.0001742 -0.0001560 2873 7 8 9 10 11 12 2874 1 -0.0003641 -0.0034452 0.0002189 0.0032686 -0.0398694 0.0238404 2875 2 0.0012439 0.0014044 -0.0011904 -0.0014447 0.0040757 -0.0131176 2876 3 0.0001510 0.0001461 0.0001468 0.0001527 -0.0001366 -0.0004058 2877 13 14 15 16 17 18 2878 1 0.0030647 -0.0016663 0.0001916 0.0390548 -0.0228689 -0.0029152 2879 2 0.0004310 0.0019421 0.0031976 -0.0051335 0.0132586 -0.0002252 2880 3 0.0001538 0.0001706 0.0001846 -0.0001656 -0.0003589 0.0001622 2881 19 20 2882 1 0.0013407 -0.0002863 2883 2 -0.0020780 -0.0026743 2884 3 0.0001813 0.0001812 2885 Max gradient component = 5.104E-02 2886 RMS gradient = 1.387E-02 2887 Gradient time: CPU 0.91 s wall 0.92 s 2888 Applying Cartesian multipole field 2889 Component Value 2890 --------- ----- 2891 (1,0,0) -1.88973E-03 2892 (0,0,1) -1.88973E-03 2893 Guess MOs from SCF MO coefficient file 2894 2895 ----------------------------------------------------------------------- 2896 General SCF calculation program by 2897 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 2898 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 2899 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 2900 ----------------------------------------------------------------------- 2901 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 2902 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 2903 Using SG-1 standard quadrature grid 2904 A restricted SCF calculation will be 2905 performed using DIIS 2906 SCF converges when DIIS error is below 1.0e-08 2907 --------------------------------------- 2908 Cycle Energy DIIS error 2909 --------------------------------------- 2910 1 -382.3005282955 2.69e-04 2911 2 -382.3006046912 6.39e-05 2912 3 -382.3006086156 1.50e-06 2913 4 -382.3006086184 2.37e-07 2914 5 -382.3006086184 2.39e-07 2915 6 -382.3006086184 6.38e-08 2916 7 -382.3006086184 8.12e-09 Convergence criterion met 2917 --------------------------------------- 2918 SCF time: CPU 2.61s wall 3.00s 2919 SCF energy in the final basis set = -382.3006086184 2920 Total energy in the final basis set = -382.3006086184 2921 2922 -------------------------------------------------------------- 2923 Orbital Energies (a.u.) and Symmetries 2924 -------------------------------------------------------------- 2925 Warning : Irrep of orbital( 1) could not be determined 2926 Warning : Irrep of orbital( 2) could not be determined 2927 Warning : Irrep of orbital( 3) could not be determined 2928 Warning : Irrep of orbital( 4) could not be determined 2929 Warning : Irrep of orbital( 5) could not be determined 2930 Warning : Irrep of orbital( 6) could not be determined 2931 Warning : Irrep of orbital( 7) could not be determined 2932 Warning : Irrep of orbital( 8) could not be determined 2933 Warning : Irrep of orbital( 9) could not be determined 2934 Warning : Irrep of orbital( 10) could not be determined 2935 Warning : Irrep of orbital( 12) could not be determined 2936 Warning : Irrep of orbital( 13) could not be determined 2937 Warning : Irrep of orbital( 18) could not be determined 2938 Warning : Irrep of orbital( 19) could not be determined 2939 Warning : Irrep of orbital( 20) could not be determined 2940 Warning : Irrep of orbital( 21) could not be determined 2941 Warning : Irrep of orbital( 24) could not be determined 2942 Warning : Irrep of orbital( 26) could not be determined 2943 Warning : Irrep of orbital( 27) could not be determined 2944 Warning : Irrep of orbital( 29) could not be determined 2945 Warning : Irrep of orbital( 31) could not be determined 2946 Warning : Irrep of orbital( 32) could not be determined 2947 Warning : Irrep of orbital( 33) could not be determined 2948 Warning : Irrep of orbital( 38) could not be determined 2949 Warning : Irrep of orbital( 41) could not be determined 2950 Warning : Irrep of orbital( 42) could not be determined 2951 Warning : Irrep of orbital( 43) could not be determined 2952 Warning : Irrep of orbital( 44) could not be determined 2953 Warning : Irrep of orbital( 45) could not be determined 2954 Warning : Irrep of orbital( 46) could not be determined 2955 Warning : Irrep of orbital( 47) could not be determined 2956 Warning : Irrep of orbital( 48) could not be determined 2957 Warning : Irrep of orbital( 49) could not be determined 2958 Warning : Irrep of orbital( 50) could not be determined 2959 Warning : Irrep of orbital( 55) could not be determined 2960 Warning : Irrep of orbital( 56) could not be determined 2961 Warning : Irrep of orbital( 58) could not be determined 2962 2963 Alpha MOs, Restricted 2964 -- Occupied -- 2965-10.019 -10.017 -10.015 -10.007 -10.007 -10.006 -10.005 -10.000 2966 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 2967 -9.999 -9.985 -0.818 -0.756 -0.720 -0.704 -0.670 -0.585 2968 0 xxx 0 xxx 1 Ag 0 xxx 0 xxx 1 Bu 2 Bu 2 Ag 2969 -0.561 -0.533 -0.511 -0.462 -0.439 -0.410 -0.400 -0.397 2970 3 Ag 0 xxx 0 xxx 0 xxx 0 xxx 3 Bu 4 Bu 0 xxx 2971 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.280 -0.264 2972 5 Bu 0 xxx 0 xxx 1 Au 0 xxx 4 Ag 0 xxx 0 xxx 2973 -0.216 -0.198 -0.160 2974 0 xxx 1 Bg 2 Bg 2975 -- Virtual -- 2976 0.049 0.091 0.116 0.182 0.280 0.318 0.330 0.365 2977 2 Au 3 Au 0 xxx 4 Au 3 Bg 0 xxx 0 xxx 0 xxx 2978 0.371 0.408 0.419 0.423 0.445 0.469 0.496 0.539 2979 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 5 Ag 2980 0.571 0.587 0.610 0.625 0.647 0.693 0.743 0.806 2981 6 Bu 6 Ag 7 Bu 0 xxx 0 xxx 7 Ag 0 xxx 8 Ag 2982 0.816 2983 8 Bu 2984 2985 Beta MOs, Restricted 2986 -- Occupied -- 2987-10.019 -10.017 -10.015 -10.007 -10.007 -10.006 -10.005 -10.000 2988 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 2989 -9.999 -9.985 -0.818 -0.756 -0.720 -0.704 -0.670 -0.585 2990 0 xxx 0 xxx 1 Ag 0 xxx 0 xxx 1 Bu 2 Bu 2 Ag 2991 -0.561 -0.533 -0.511 -0.462 -0.439 -0.410 -0.400 -0.397 2992 3 Ag 0 xxx 0 xxx 0 xxx 0 xxx 3 Bu 4 Bu 0 xxx 2993 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.280 -0.264 2994 5 Bu 0 xxx 0 xxx 1 Au 0 xxx 4 Ag 0 xxx 0 xxx 2995 -0.216 -0.198 -0.160 2996 0 xxx 1 Bg 2 Bg 2997 -- Virtual -- 2998 0.049 0.091 0.116 0.182 0.280 0.318 0.330 0.365 2999 2 Au 3 Au 0 xxx 4 Au 3 Bg 0 xxx 0 xxx 0 xxx 3000 0.371 0.408 0.419 0.423 0.445 0.469 0.496 0.539 3001 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 5 Ag 3002 0.571 0.587 0.610 0.625 0.647 0.693 0.743 0.806 3003 6 Bu 6 Ag 7 Bu 0 xxx 0 xxx 7 Ag 0 xxx 8 Ag 3004 0.816 3005 8 Bu 3006 -------------------------------------------------------------- 3007 3008 Ground-State Mulliken Net Atomic Charges 3009 3010 Atom Charge (a.u.) 3011 ---------------------------------------- 3012 1 C -0.001439 3013 2 C -0.078996 3014 3 C -0.078086 3015 4 C -0.006771 3016 5 C -0.079491 3017 6 C -0.076341 3018 7 H 0.080376 3019 8 H 0.076650 3020 9 H 0.077150 3021 10 H 0.082795 3022 11 C -0.074657 3023 12 C -0.160381 3024 13 H 0.076759 3025 14 H 0.071423 3026 15 H 0.075119 3027 16 C -0.075895 3028 17 C -0.152371 3029 18 H 0.080865 3030 19 H 0.085302 3031 20 H 0.077989 3032 ---------------------------------------- 3033 Sum of atomic charges = -0.000000 3034 3035 ----------------------------------------------------------------- 3036 Cartesian Multipole Moments 3037 ----------------------------------------------------------------- 3038 Charge (ESU x 10^10) 3039 0.0000 3040 Dipole Moment (Debye) 3041 X 0.6093 Y -0.0392 Z 0.0540 3042 Tot 0.6129 3043 Quadrupole Moments (Debye-Ang) 3044 XX -50.9640 XY -0.1106 YY -50.1435 3045 XZ 0.0005 YZ -0.0001 ZZ -58.5742 3046 Octopole Moments (Debye-Ang^2) 3047 XXX 10.3849 XXY -0.5927 XYY 0.5641 3048 YYY 0.0279 XXZ 0.3341 XYZ -0.0033 3049 YYZ 0.0596 XZZ 0.2020 YZZ -0.0222 3050 ZZZ 0.0304 3051 Hexadecapole Moments (Debye-Ang^3) 3052 XXXX -1811.1618 XXXY 0.4990 XXYY -358.4241 3053 XYYY 3.4696 YYYY -329.5798 XXXZ 0.0082 3054 XXYZ -0.0010 XYYZ 0.0003 YYYZ -0.0001 3055 XXZZ -356.7111 XYZZ -0.0671 YYZZ -72.1350 3056 XZZZ 0.0004 YZZZ -0.0001 ZZZZ -47.5456 3057 ----------------------------------------------------------------- 3058 Calculating analytic gradient of the SCF energy 3059 Gradient of SCF Energy 3060 1 2 3 4 5 6 3061 1 -0.0510443 0.0066215 -0.0011302 0.0502403 -0.0059315 0.0016799 3062 2 -0.0085998 -0.0192201 -0.0195438 0.0086563 0.0190931 0.0199248 3063 3 -0.0000664 0.0001764 0.0001580 -0.0000349 0.0001742 0.0001560 3064 7 8 9 10 11 12 3065 1 -0.0003641 -0.0034453 0.0002189 0.0032686 -0.0398694 0.0238404 3066 2 0.0012439 0.0014044 -0.0011904 -0.0014447 0.0040757 -0.0131176 3067 3 -0.0001510 -0.0001461 -0.0001468 -0.0001527 0.0001366 0.0004058 3068 13 14 15 16 17 18 3069 1 0.0030647 -0.0016663 0.0001916 0.0390548 -0.0228689 -0.0029152 3070 2 0.0004310 0.0019421 0.0031976 -0.0051335 0.0132586 -0.0002252 3071 3 -0.0001538 -0.0001706 -0.0001846 0.0001656 0.0003589 -0.0001622 3072 19 20 3073 1 0.0013407 -0.0002863 3074 2 -0.0020780 -0.0026742 3075 3 -0.0001813 -0.0001812 3076 Max gradient component = 5.104E-02 3077 RMS gradient = 1.387E-02 3078 Gradient time: CPU 0.91 s wall 0.92 s 3079 Applying Cartesian multipole field 3080 Component Value 3081 --------- ----- 3082 (0,1,0) 3.77945E-03 3083 Guess MOs from SCF MO coefficient file 3084 3085 ----------------------------------------------------------------------- 3086 General SCF calculation program by 3087 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 3088 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 3089 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 3090 ----------------------------------------------------------------------- 3091 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 3092 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 3093 Using SG-1 standard quadrature grid 3094 A restricted SCF calculation will be 3095 performed using DIIS 3096 SCF converges when DIIS error is below 1.0e-08 3097 --------------------------------------- 3098 Cycle Energy DIIS error 3099 --------------------------------------- 3100 1 -382.3001737430 7.95e-04 3101 2 -382.3003198770 8.59e-04 3102 3 -382.3007909023 3.11e-04 3103 4 -382.3008462428 6.81e-05 3104 5 -382.3008487274 1.94e-05 3105 6 -382.3008489419 2.67e-06 3106 7 -382.3008489462 9.18e-07 3107 8 -382.3008489467 4.81e-07 3108 9 -382.3008489469 4.92e-08 3109 10 -382.3008489469 3.02e-08 3110 11 -382.3008489469 4.33e-09 Convergence criterion met 3111 --------------------------------------- 3112 SCF time: CPU 4.09s wall 4.00s 3113 SCF energy in the final basis set = -382.3008489469 3114 Total energy in the final basis set = -382.3008489469 3115 3116 -------------------------------------------------------------- 3117 Orbital Energies (a.u.) and Symmetries 3118 -------------------------------------------------------------- 3119 Warning : Irrep of orbital( 1) could not be determined 3120 Warning : Irrep of orbital( 2) could not be determined 3121 Warning : Irrep of orbital( 3) could not be determined 3122 Warning : Irrep of orbital( 4) could not be determined 3123 Warning : Irrep of orbital( 5) could not be determined 3124 Warning : Irrep of orbital( 6) could not be determined 3125 Warning : Irrep of orbital( 7) could not be determined 3126 Warning : Irrep of orbital( 8) could not be determined 3127 Warning : Irrep of orbital( 9) could not be determined 3128 Warning : Irrep of orbital( 10) could not be determined 3129 Warning : Irrep of orbital( 26) could not be determined 3130 Warning : Irrep of orbital( 27) could not be determined 3131 Warning : Irrep of orbital( 41) could not be determined 3132 Warning : Irrep of orbital( 42) could not be determined 3133 Warning : Irrep of orbital( 43) could not be determined 3134 Warning : Irrep of orbital( 44) could not be determined 3135 Warning : Irrep of orbital( 45) could not be determined 3136 Warning : Irrep of orbital( 46) could not be determined 3137 Warning : Irrep of orbital( 47) could not be determined 3138 3139 Alpha MOs, Restricted 3140 -- Occupied -- 3141-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.005 -10.004 3142 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 3143 -9.993 -9.991 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 3144 0 xxx 0 xxx 1 Ag 1 Bu 2 Ag 2 Bu 3 Bu 3 Ag 3145 -0.561 -0.532 -0.512 -0.462 -0.439 -0.411 -0.400 -0.397 3146 4 Ag 4 Bu 5 Ag 6 Ag 5 Bu 6 Bu 7 Bu 7 Ag 3147 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 3148 8 Bu 0 xxx 0 xxx 1 Au 9 Bu 8 Ag 9 Ag 1 Bg 3149 -0.216 -0.197 -0.160 3150 2 Au 2 Bg 3 Bg 3151 -- Virtual -- 3152 0.050 0.091 0.117 0.181 0.280 0.319 0.330 0.365 3153 3 Au 4 Au 4 Bg 5 Au 5 Bg 0 xxx 0 xxx 0 xxx 3154 0.370 0.412 0.415 0.423 0.446 0.469 0.496 0.539 3155 0 xxx 0 xxx 0 xxx 0 xxx 10 Ag 10 Bu 11 Ag 12 Ag 3156 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 3157 11 Bu 13 Ag 12 Bu 13 Bu 14 Ag 15 Ag 14 Bu 16 Ag 3158 0.816 3159 15 Bu 3160 3161 Beta MOs, Restricted 3162 -- Occupied -- 3163-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.005 -10.004 3164 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 3165 -9.993 -9.991 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 3166 0 xxx 0 xxx 1 Ag 1 Bu 2 Ag 2 Bu 3 Bu 3 Ag 3167 -0.561 -0.532 -0.512 -0.462 -0.439 -0.411 -0.400 -0.397 3168 4 Ag 4 Bu 5 Ag 6 Ag 5 Bu 6 Bu 7 Bu 7 Ag 3169 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 3170 8 Bu 0 xxx 0 xxx 1 Au 9 Bu 8 Ag 9 Ag 1 Bg 3171 -0.216 -0.197 -0.160 3172 2 Au 2 Bg 3 Bg 3173 -- Virtual -- 3174 0.050 0.091 0.117 0.181 0.280 0.319 0.330 0.365 3175 3 Au 4 Au 4 Bg 5 Au 5 Bg 0 xxx 0 xxx 0 xxx 3176 0.370 0.412 0.415 0.423 0.446 0.469 0.496 0.539 3177 0 xxx 0 xxx 0 xxx 0 xxx 10 Ag 10 Bu 11 Ag 12 Ag 3178 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 3179 11 Bu 13 Ag 12 Bu 13 Bu 14 Ag 15 Ag 14 Bu 16 Ag 3180 0.816 3181 15 Bu 3182 -------------------------------------------------------------- 3183 3184 Ground-State Mulliken Net Atomic Charges 3185 3186 Atom Charge (a.u.) 3187 ---------------------------------------- 3188 1 C -0.004828 3189 2 C -0.083340 3190 3 C -0.080243 3191 4 C -0.003389 3192 5 C -0.075137 3193 6 C -0.074182 3194 7 H 0.068256 3195 8 H 0.072060 3196 9 H 0.089262 3197 10 H 0.087384 3198 11 C -0.072721 3199 12 C -0.158809 3200 13 H 0.087735 3201 14 H 0.078511 3202 15 H 0.068140 3203 16 C -0.077813 3204 17 C -0.153953 3205 18 H 0.069883 3206 19 H 0.078220 3207 20 H 0.084964 3208 ---------------------------------------- 3209 Sum of atomic charges = -0.000000 3210 3211 ----------------------------------------------------------------- 3212 Cartesian Multipole Moments 3213 ----------------------------------------------------------------- 3214 Charge (ESU x 10^10) 3215 0.0000 3216 Dipole Moment (Debye) 3217 X 0.0784 Y -0.6548 Z -0.0000 3218 Tot 0.6595 3219 Quadrupole Moments (Debye-Ang) 3220 XX -50.9645 XY -0.1107 YY -50.1439 3221 XZ 0.0000 YZ 0.0000 ZZ -58.5741 3222 Octopole Moments (Debye-Ang^2) 3223 XXX 2.0997 XXY -3.3172 XYY -0.1417 3224 YYY -2.6649 XXZ -0.0000 XYZ -0.0000 3225 YYZ -0.0000 XZZ 0.0387 YZZ -0.1836 3226 ZZZ -0.0000 3227 Hexadecapole Moments (Debye-Ang^3) 3228 XXXX -1811.1505 XXXY 0.4971 XXYY -358.4290 3229 XYYY 3.4677 YYYY -329.5853 XXXZ 0.0000 3230 XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 3231 XXZZ -356.7118 XYZZ -0.0670 YYZZ -72.1346 3232 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -47.5454 3233 ----------------------------------------------------------------- 3234 Calculating analytic gradient of the SCF energy 3235 Gradient of SCF Energy 3236 1 2 3 4 5 6 3237 1 -0.0505469 0.0064640 -0.0016907 0.0505566 -0.0059603 0.0010031 3238 2 -0.0092590 -0.0189739 -0.0198714 0.0079576 0.0193071 0.0195137 3239 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3240 7 8 9 10 11 12 3241 1 -0.0003510 -0.0032976 0.0002401 0.0034148 -0.0392622 0.0234998 3242 2 0.0014027 0.0016526 -0.0009317 -0.0011411 0.0045718 -0.0134061 3243 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 3244 13 14 15 16 17 18 3245 1 0.0030426 -0.0016961 0.0001550 0.0395052 -0.0231623 -0.0029477 3246 2 0.0005051 0.0021536 0.0030461 -0.0045795 0.0128923 -0.0002218 3247 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 3248 19 20 3249 1 0.0013536 -0.0003201 3250 2 -0.0018589 -0.0027593 3251 3 -0.0000000 -0.0000000 3252 Max gradient component = 5.056E-02 3253 RMS gradient = 1.385E-02 3254 Gradient time: CPU 0.91 s wall 0.92 s 3255 Applying Cartesian multipole field 3256 Component Value 3257 --------- ----- 3258 (0,1,0) 1.88973E-03 3259 (0,0,1) 1.88973E-03 3260 Guess MOs from SCF MO coefficient file 3261 3262 ----------------------------------------------------------------------- 3263 General SCF calculation program by 3264 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 3265 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 3266 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 3267 ----------------------------------------------------------------------- 3268 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 3269 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 3270 Using SG-1 standard quadrature grid 3271 A restricted SCF calculation will be 3272 performed using DIIS 3273 SCF converges when DIIS error is below 1.0e-08 3274 --------------------------------------- 3275 Cycle Energy DIIS error 3276 --------------------------------------- 3277 1 -382.3003620937 3.83e-04 3278 2 -382.3003572061 4.62e-04 3279 3 -382.3004929651 1.37e-04 3280 4 -382.3005034731 2.64e-05 3281 5 -382.3005038782 3.78e-06 3282 6 -382.3005038868 1.01e-06 3283 7 -382.3005038873 5.07e-07 3284 8 -382.3005038874 6.03e-08 3285 9 -382.3005038874 1.45e-08 3286 10 -382.3005038874 3.14e-09 Convergence criterion met 3287 --------------------------------------- 3288 SCF time: CPU 3.73s wall 3.00s 3289 SCF energy in the final basis set = -382.3005038874 3290 Total energy in the final basis set = -382.3005038874 3291 3292 -------------------------------------------------------------- 3293 Orbital Energies (a.u.) and Symmetries 3294 -------------------------------------------------------------- 3295 Warning : Irrep of orbital( 1) could not be determined 3296 Warning : Irrep of orbital( 2) could not be determined 3297 Warning : Irrep of orbital( 3) could not be determined 3298 Warning : Irrep of orbital( 4) could not be determined 3299 Warning : Irrep of orbital( 5) could not be determined 3300 Warning : Irrep of orbital( 6) could not be determined 3301 Warning : Irrep of orbital( 7) could not be determined 3302 Warning : Irrep of orbital( 8) could not be determined 3303 Warning : Irrep of orbital( 9) could not be determined 3304 Warning : Irrep of orbital( 10) could not be determined 3305 Warning : Irrep of orbital( 41) could not be determined 3306 Warning : Irrep of orbital( 42) could not be determined 3307 Warning : Irrep of orbital( 45) could not be determined 3308 Warning : Irrep of orbital( 46) could not be determined 3309 Warning : Irrep of orbital( 47) could not be determined 3310 3311 Alpha MOs, Restricted 3312 -- Occupied -- 3313-10.018 -10.018 -10.008 -10.008 -10.007 -10.006 -10.006 -10.005 3314 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 3315 -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 3316 0 xxx 0 xxx 1 Ag 1 Bu 2 Ag 2 Bu 3 Bu 3 Ag 3317 -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 3318 4 Ag 4 Bu 5 Ag 6 Ag 5 Bu 6 Bu 7 Bu 7 Ag 3319 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 3320 8 Bu 9 Bu 8 Ag 1 Au 10 Bu 9 Ag 10 Ag 1 Bg 3321 -0.216 -0.197 -0.160 3322 2 Au 2 Bg 3 Bg 3323 -- Virtual -- 3324 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 3325 3 Au 4 Au 4 Bg 5 Au 5 Bg 0 xxx 0 xxx 11 Bu 3326 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 3327 11 Ag 0 xxx 0 xxx 0 xxx 12 Ag 12 Bu 13 Ag 14 Ag 3328 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 3329 13 Bu 15 Ag 14 Bu 15 Bu 16 Ag 17 Ag 16 Bu 18 Ag 3330 0.816 3331 17 Bu 3332 3333 Beta MOs, Restricted 3334 -- Occupied -- 3335-10.018 -10.018 -10.008 -10.008 -10.007 -10.006 -10.006 -10.005 3336 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 3337 -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 3338 0 xxx 0 xxx 1 Ag 1 Bu 2 Ag 2 Bu 3 Bu 3 Ag 3339 -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 3340 4 Ag 4 Bu 5 Ag 6 Ag 5 Bu 6 Bu 7 Bu 7 Ag 3341 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 3342 8 Bu 9 Bu 8 Ag 1 Au 10 Bu 9 Ag 10 Ag 1 Bg 3343 -0.216 -0.197 -0.160 3344 2 Au 2 Bg 3 Bg 3345 -- Virtual -- 3346 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 3347 3 Au 4 Au 4 Bg 5 Au 5 Bg 0 xxx 0 xxx 11 Bu 3348 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 3349 11 Ag 0 xxx 0 xxx 0 xxx 12 Ag 12 Bu 13 Ag 14 Ag 3350 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 3351 13 Bu 15 Ag 14 Bu 15 Bu 16 Ag 17 Ag 16 Bu 18 Ag 3352 0.816 3353 17 Bu 3354 -------------------------------------------------------------- 3355 3356 Ground-State Mulliken Net Atomic Charges 3357 3358 Atom Charge (a.u.) 3359 ---------------------------------------- 3360 1 C -0.004465 3361 2 C -0.081294 3362 3 C -0.078729 3363 4 C -0.003746 3364 5 C -0.077192 3365 6 C -0.075698 3366 7 H 0.073510 3367 8 H 0.075891 3368 9 H 0.084013 3369 10 H 0.083553 3370 11 C -0.073996 3371 12 C -0.157594 3372 13 H 0.083274 3373 14 H 0.078437 3374 15 H 0.072347 3375 16 C -0.076542 3376 17 C -0.155166 3377 18 H 0.074348 3378 19 H 0.078291 3379 20 H 0.080759 3380 ---------------------------------------- 3381 Sum of atomic charges = -0.000000 3382 3383 ----------------------------------------------------------------- 3384 Cartesian Multipole Moments 3385 ----------------------------------------------------------------- 3386 Charge (ESU x 10^10) 3387 0.0000 3388 Dipole Moment (Debye) 3389 X 0.0392 Y -0.3274 Z -0.0540 3390 Tot 0.3342 3391 Quadrupole Moments (Debye-Ang) 3392 XX -50.9643 XY -0.1107 YY -50.1433 3393 XZ -0.0001 YZ 0.0002 ZZ -58.5742 3394 Octopole Moments (Debye-Ang^2) 3395 XXX 1.0499 XXY -1.6586 XYY -0.0709 3396 YYY -1.3325 XXZ -0.3340 XYZ 0.0033 3397 YYZ -0.0596 XZZ 0.0194 YZZ -0.0918 3398 ZZZ -0.0304 3399 Hexadecapole Moments (Debye-Ang^3) 3400 XXXX -1811.1565 XXXY 0.4956 XXYY -358.4251 3401 XYYY 3.4689 YYYY -329.5804 XXXZ -0.0019 3402 XXYZ 0.0010 XYYZ 0.0000 YYYZ 0.0006 3403 XXZZ -356.7119 XYZZ -0.0670 YYZZ -72.1347 3404 XZZZ -0.0001 YZZZ 0.0002 ZZZZ -47.5456 3405 ----------------------------------------------------------------- 3406 Calculating analytic gradient of the SCF energy 3407 Gradient of SCF Energy 3408 1 2 3 4 5 6 3409 1 -0.0505501 0.0063495 -0.0015348 0.0505549 -0.0060976 0.0011910 3410 2 -0.0089365 -0.0190535 -0.0197864 0.0082857 0.0192201 0.0196075 3411 3 0.0000512 -0.0001831 -0.0001619 0.0000501 -0.0001675 -0.0001522 3412 7 8 9 10 11 12 3413 1 -0.0003185 -0.0033317 0.0002630 0.0033903 -0.0393204 0.0234110 3414 2 0.0013229 0.0015472 -0.0010874 -0.0012914 0.0045794 -0.0132820 3415 3 0.0001438 0.0001457 0.0001539 0.0001531 -0.0001432 -0.0003910 3416 13 14 15 16 17 18 3417 1 0.0030135 -0.0016104 0.0001953 0.0394419 -0.0232422 -0.0029660 3418 2 0.0004062 0.0020817 0.0030004 -0.0045833 0.0130251 -0.0002645 3419 3 0.0001621 0.0001772 0.0001794 -0.0001590 -0.0003735 0.0001539 3420 19 20 3421 1 0.0014392 -0.0002778 3422 2 -0.0019343 -0.0028570 3423 3 0.0001746 0.0001864 3424 Max gradient component = 5.055E-02 3425 RMS gradient = 1.385E-02 3426 Gradient time: CPU 0.91 s wall 0.91 s 3427 Applying Cartesian multipole field 3428 Component Value 3429 --------- ----- 3430 (0,1,0) 1.88973E-03 3431 (0,0,1) -1.88973E-03 3432 Guess MOs from SCF MO coefficient file 3433 3434 ----------------------------------------------------------------------- 3435 General SCF calculation program by 3436 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 3437 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 3438 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 3439 ----------------------------------------------------------------------- 3440 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 3441 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 3442 Using SG-1 standard quadrature grid 3443 A restricted SCF calculation will be 3444 performed using DIIS 3445 SCF converges when DIIS error is below 1.0e-08 3446 --------------------------------------- 3447 Cycle Energy DIIS error 3448 --------------------------------------- 3449 1 -382.3004235680 2.69e-04 3450 2 -382.3004999612 6.39e-05 3451 3 -382.3005038846 1.50e-06 3452 4 -382.3005038874 2.39e-07 3453 5 -382.3005038874 2.44e-07 3454 6 -382.3005038874 6.28e-08 3455 7 -382.3005038874 8.06e-09 Convergence criterion met 3456 --------------------------------------- 3457 SCF time: CPU 2.61s wall 3.00s 3458 SCF energy in the final basis set = -382.3005038874 3459 Total energy in the final basis set = -382.3005038874 3460 3461 -------------------------------------------------------------- 3462 Orbital Energies (a.u.) and Symmetries 3463 -------------------------------------------------------------- 3464 Warning : Irrep of orbital( 1) could not be determined 3465 Warning : Irrep of orbital( 2) could not be determined 3466 Warning : Irrep of orbital( 3) could not be determined 3467 Warning : Irrep of orbital( 4) could not be determined 3468 Warning : Irrep of orbital( 5) could not be determined 3469 Warning : Irrep of orbital( 6) could not be determined 3470 Warning : Irrep of orbital( 7) could not be determined 3471 Warning : Irrep of orbital( 8) could not be determined 3472 Warning : Irrep of orbital( 9) could not be determined 3473 Warning : Irrep of orbital( 10) could not be determined 3474 Warning : Irrep of orbital( 41) could not be determined 3475 Warning : Irrep of orbital( 42) could not be determined 3476 Warning : Irrep of orbital( 45) could not be determined 3477 Warning : Irrep of orbital( 46) could not be determined 3478 Warning : Irrep of orbital( 47) could not be determined 3479 3480 Alpha MOs, Restricted 3481 -- Occupied -- 3482-10.018 -10.018 -10.008 -10.008 -10.007 -10.006 -10.006 -10.005 3483 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 3484 -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 3485 0 xxx 0 xxx 1 Ag 1 Bu 2 Ag 2 Bu 3 Bu 3 Ag 3486 -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 3487 4 Ag 4 Bu 5 Ag 6 Ag 5 Bu 6 Bu 7 Bu 7 Ag 3488 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 3489 8 Bu 9 Bu 8 Ag 1 Au 10 Bu 9 Ag 10 Ag 1 Bg 3490 -0.216 -0.197 -0.160 3491 2 Au 2 Bg 3 Bg 3492 -- Virtual -- 3493 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 3494 3 Au 4 Au 4 Bg 5 Au 5 Bg 0 xxx 0 xxx 11 Bu 3495 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 3496 11 Ag 0 xxx 0 xxx 0 xxx 12 Ag 12 Bu 13 Ag 14 Ag 3497 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 3498 13 Bu 15 Ag 14 Bu 15 Bu 16 Ag 17 Ag 16 Bu 18 Ag 3499 0.816 3500 17 Bu 3501 3502 Beta MOs, Restricted 3503 -- Occupied -- 3504-10.018 -10.018 -10.008 -10.008 -10.007 -10.006 -10.006 -10.005 3505 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 3506 -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 3507 0 xxx 0 xxx 1 Ag 1 Bu 2 Ag 2 Bu 3 Bu 3 Ag 3508 -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 3509 4 Ag 4 Bu 5 Ag 6 Ag 5 Bu 6 Bu 7 Bu 7 Ag 3510 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 3511 8 Bu 9 Bu 8 Ag 1 Au 10 Bu 9 Ag 10 Ag 1 Bg 3512 -0.216 -0.197 -0.160 3513 2 Au 2 Bg 3 Bg 3514 -- Virtual -- 3515 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 3516 3 Au 4 Au 4 Bg 5 Au 5 Bg 0 xxx 0 xxx 11 Bu 3517 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 3518 11 Ag 0 xxx 0 xxx 0 xxx 12 Ag 12 Bu 13 Ag 14 Ag 3519 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 3520 13 Bu 15 Ag 14 Bu 15 Bu 16 Ag 17 Ag 16 Bu 18 Ag 3521 0.816 3522 17 Bu 3523 -------------------------------------------------------------- 3524 3525 Ground-State Mulliken Net Atomic Charges 3526 3527 Atom Charge (a.u.) 3528 ---------------------------------------- 3529 1 C -0.004465 3530 2 C -0.081294 3531 3 C -0.078728 3532 4 C -0.003746 3533 5 C -0.077192 3534 6 C -0.075698 3535 7 H 0.073510 3536 8 H 0.075891 3537 9 H 0.084013 3538 10 H 0.083554 3539 11 C -0.073996 3540 12 C -0.157595 3541 13 H 0.083274 3542 14 H 0.078437 3543 15 H 0.072347 3544 16 C -0.076542 3545 17 C -0.155166 3546 18 H 0.074348 3547 19 H 0.078291 3548 20 H 0.080759 3549 ---------------------------------------- 3550 Sum of atomic charges = -0.000000 3551 3552 ----------------------------------------------------------------- 3553 Cartesian Multipole Moments 3554 ----------------------------------------------------------------- 3555 Charge (ESU x 10^10) 3556 0.0000 3557 Dipole Moment (Debye) 3558 X 0.0392 Y -0.3274 Z 0.0540 3559 Tot 0.3342 3560 Quadrupole Moments (Debye-Ang) 3561 XX -50.9643 XY -0.1107 YY -50.1433 3562 XZ 0.0001 YZ -0.0002 ZZ -58.5742 3563 Octopole Moments (Debye-Ang^2) 3564 XXX 1.0499 XXY -1.6586 XYY -0.0709 3565 YYY -1.3325 XXZ 0.3340 XYZ -0.0033 3566 YYZ 0.0596 XZZ 0.0194 YZZ -0.0918 3567 ZZZ 0.0304 3568 Hexadecapole Moments (Debye-Ang^3) 3569 XXXX -1811.1565 XXXY 0.4956 XXYY -358.4251 3570 XYYY 3.4689 YYYY -329.5804 XXXZ 0.0019 3571 XXYZ -0.0010 XYYZ -0.0000 YYYZ -0.0006 3572 XXZZ -356.7119 XYZZ -0.0670 YYZZ -72.1347 3573 XZZZ 0.0001 YZZZ -0.0002 ZZZZ -47.5456 3574 ----------------------------------------------------------------- 3575 Calculating analytic gradient of the SCF energy 3576 Gradient of SCF Energy 3577 1 2 3 4 5 6 3578 1 -0.0505501 0.0063495 -0.0015348 0.0505549 -0.0060976 0.0011910 3579 2 -0.0089365 -0.0190535 -0.0197864 0.0082857 0.0192201 0.0196075 3580 3 -0.0000512 0.0001831 0.0001619 -0.0000501 0.0001675 0.0001522 3581 7 8 9 10 11 12 3582 1 -0.0003185 -0.0033317 0.0002630 0.0033903 -0.0393204 0.0234110 3583 2 0.0013229 0.0015472 -0.0010874 -0.0012914 0.0045795 -0.0132820 3584 3 -0.0001438 -0.0001457 -0.0001539 -0.0001531 0.0001432 0.0003910 3585 13 14 15 16 17 18 3586 1 0.0030135 -0.0016104 0.0001953 0.0394419 -0.0232422 -0.0029660 3587 2 0.0004062 0.0020817 0.0030004 -0.0045833 0.0130251 -0.0002645 3588 3 -0.0001621 -0.0001772 -0.0001794 0.0001590 0.0003735 -0.0001539 3589 19 20 3590 1 0.0014392 -0.0002778 3591 2 -0.0019343 -0.0028570 3592 3 -0.0001746 -0.0001864 3593 Max gradient component = 5.055E-02 3594 RMS gradient = 1.385E-02 3595 Gradient time: CPU 0.91 s wall 0.91 s 3596 Applying Cartesian multipole field 3597 Component Value 3598 --------- ----- 3599 (0,1,0) -3.77945E-03 3600 Guess MOs from SCF MO coefficient file 3601 3602 ----------------------------------------------------------------------- 3603 General SCF calculation program by 3604 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 3605 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 3606 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 3607 ----------------------------------------------------------------------- 3608 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 3609 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 3610 Using SG-1 standard quadrature grid 3611 A restricted SCF calculation will be 3612 performed using DIIS 3613 SCF converges when DIIS error is below 1.0e-08 3614 --------------------------------------- 3615 Cycle Energy DIIS error 3616 --------------------------------------- 3617 1 -382.2997334476 1.09e-03 3618 2 -382.2995357947 1.38e-03 3619 3 -382.3007760250 3.55e-04 3620 4 -382.3008453968 7.74e-05 3621 5 -382.3008488894 9.56e-06 3622 6 -382.3008489414 2.90e-06 3623 7 -382.3008489460 1.15e-06 3624 8 -382.3008489468 1.73e-07 3625 9 -382.3008489469 3.49e-08 3626 10 -382.3008489469 1.14e-08 3627 11 -382.3008489469 3.10e-09 Convergence criterion met 3628 --------------------------------------- 3629 SCF time: CPU 4.09s wall 4.00s 3630 SCF energy in the final basis set = -382.3008489469 3631 Total energy in the final basis set = -382.3008489469 3632 3633 -------------------------------------------------------------- 3634 Orbital Energies (a.u.) and Symmetries 3635 -------------------------------------------------------------- 3636 Warning : Irrep of orbital( 1) could not be determined 3637 Warning : Irrep of orbital( 2) could not be determined 3638 Warning : Irrep of orbital( 3) could not be determined 3639 Warning : Irrep of orbital( 4) could not be determined 3640 Warning : Irrep of orbital( 5) could not be determined 3641 Warning : Irrep of orbital( 6) could not be determined 3642 Warning : Irrep of orbital( 7) could not be determined 3643 Warning : Irrep of orbital( 8) could not be determined 3644 Warning : Irrep of orbital( 9) could not be determined 3645 Warning : Irrep of orbital( 10) could not be determined 3646 Warning : Irrep of orbital( 26) could not be determined 3647 Warning : Irrep of orbital( 27) could not be determined 3648 Warning : Irrep of orbital( 41) could not be determined 3649 Warning : Irrep of orbital( 42) could not be determined 3650 Warning : Irrep of orbital( 43) could not be determined 3651 Warning : Irrep of orbital( 44) could not be determined 3652 Warning : Irrep of orbital( 45) could not be determined 3653 Warning : Irrep of orbital( 46) could not be determined 3654 Warning : Irrep of orbital( 47) could not be determined 3655 3656 Alpha MOs, Restricted 3657 -- Occupied -- 3658-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.005 -10.004 3659 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 3660 -9.993 -9.991 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 3661 0 xxx 0 xxx 1 Ag 1 Bu 2 Ag 2 Bu 3 Bu 3 Ag 3662 -0.561 -0.532 -0.512 -0.462 -0.439 -0.411 -0.400 -0.397 3663 4 Ag 4 Bu 5 Ag 6 Ag 5 Bu 6 Bu 7 Bu 7 Ag 3664 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 3665 8 Bu 0 xxx 0 xxx 1 Au 9 Bu 8 Ag 9 Ag 1 Bg 3666 -0.216 -0.197 -0.160 3667 2 Au 2 Bg 3 Bg 3668 -- Virtual -- 3669 0.050 0.091 0.117 0.181 0.280 0.319 0.330 0.365 3670 3 Au 4 Au 4 Bg 5 Au 5 Bg 0 xxx 0 xxx 0 xxx 3671 0.370 0.412 0.415 0.423 0.446 0.469 0.496 0.539 3672 0 xxx 0 xxx 0 xxx 0 xxx 10 Ag 10 Bu 11 Ag 12 Ag 3673 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 3674 11 Bu 13 Ag 12 Bu 13 Bu 14 Ag 15 Ag 14 Bu 16 Ag 3675 0.816 3676 15 Bu 3677 3678 Beta MOs, Restricted 3679 -- Occupied -- 3680-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.005 -10.004 3681 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 3682 -9.993 -9.991 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 3683 0 xxx 0 xxx 1 Ag 1 Bu 2 Ag 2 Bu 3 Bu 3 Ag 3684 -0.561 -0.532 -0.512 -0.462 -0.439 -0.411 -0.400 -0.397 3685 4 Ag 4 Bu 5 Ag 6 Ag 5 Bu 6 Bu 7 Bu 7 Ag 3686 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 3687 8 Bu 0 xxx 0 xxx 1 Au 9 Bu 8 Ag 9 Ag 1 Bg 3688 -0.216 -0.197 -0.160 3689 2 Au 2 Bg 3 Bg 3690 -- Virtual -- 3691 0.050 0.091 0.117 0.181 0.280 0.319 0.330 0.365 3692 3 Au 4 Au 4 Bg 5 Au 5 Bg 0 xxx 0 xxx 0 xxx 3693 0.370 0.412 0.415 0.423 0.446 0.469 0.496 0.539 3694 0 xxx 0 xxx 0 xxx 0 xxx 10 Ag 10 Bu 11 Ag 12 Ag 3695 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 3696 11 Bu 13 Ag 12 Bu 13 Bu 14 Ag 15 Ag 14 Bu 16 Ag 3697 0.816 3698 15 Bu 3699 -------------------------------------------------------------- 3700 3701 Ground-State Mulliken Net Atomic Charges 3702 3703 Atom Charge (a.u.) 3704 ---------------------------------------- 3705 1 C -0.003389 3706 2 C -0.075137 3707 3 C -0.074182 3708 4 C -0.004828 3709 5 C -0.083340 3710 6 C -0.080243 3711 7 H 0.089262 3712 8 H 0.087384 3713 9 H 0.068256 3714 10 H 0.072060 3715 11 C -0.077813 3716 12 C -0.153953 3717 13 H 0.069883 3718 14 H 0.078220 3719 15 H 0.084964 3720 16 C -0.072721 3721 17 C -0.158809 3722 18 H 0.087735 3723 19 H 0.078511 3724 20 H 0.068140 3725 ---------------------------------------- 3726 Sum of atomic charges = -0.000000 3727 3728 ----------------------------------------------------------------- 3729 Cartesian Multipole Moments 3730 ----------------------------------------------------------------- 3731 Charge (ESU x 10^10) 3732 0.0000 3733 Dipole Moment (Debye) 3734 X -0.0784 Y 0.6548 Z 0.0000 3735 Tot 0.6595 3736 Quadrupole Moments (Debye-Ang) 3737 XX -50.9645 XY -0.1107 YY -50.1439 3738 XZ -0.0000 YZ 0.0000 ZZ -58.5741 3739 Octopole Moments (Debye-Ang^2) 3740 XXX -2.0997 XXY 3.3172 XYY 0.1417 3741 YYY 2.6649 XXZ -0.0000 XYZ -0.0000 3742 YYZ -0.0000 XZZ -0.0387 YZZ 0.1836 3743 ZZZ 0.0000 3744 Hexadecapole Moments (Debye-Ang^3) 3745 XXXX -1811.1504 XXXY 0.4971 XXYY -358.4290 3746 XYYY 3.4677 YYYY -329.5853 XXXZ -0.0000 3747 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 3748 XXZZ -356.7118 XYZZ -0.0670 YYZZ -72.1346 3749 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -47.5454 3750 ----------------------------------------------------------------- 3751 Calculating analytic gradient of the SCF energy 3752 Gradient of SCF Energy 3753 1 2 3 4 5 6 3754 1 -0.0505566 0.0059603 -0.0010031 0.0505469 -0.0064640 0.0016907 3755 2 -0.0079576 -0.0193071 -0.0195137 0.0092590 0.0189739 0.0198714 3756 3 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 3757 7 8 9 10 11 12 3758 1 -0.0002401 -0.0034148 0.0003510 0.0032976 -0.0395052 0.0231623 3759 2 0.0009317 0.0011411 -0.0014027 -0.0016526 0.0045795 -0.0128923 3760 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 3761 13 14 15 16 17 18 3762 1 0.0029477 -0.0013536 0.0003201 0.0392622 -0.0234998 -0.0030426 3763 2 0.0002218 0.0018589 0.0027593 -0.0045718 0.0134061 -0.0005051 3764 3 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 3765 19 20 3766 1 0.0016961 -0.0001550 3767 2 -0.0021536 -0.0030461 3768 3 0.0000000 -0.0000000 3769 Max gradient component = 5.056E-02 3770 RMS gradient = 1.385E-02 3771 Gradient time: CPU 0.91 s wall 0.92 s 3772 Applying Cartesian multipole field 3773 Component Value 3774 --------- ----- 3775 (0,1,0) -1.88973E-03 3776 (0,0,1) 1.88973E-03 3777 Guess MOs from SCF MO coefficient file 3778 3779 ----------------------------------------------------------------------- 3780 General SCF calculation program by 3781 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 3782 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 3783 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 3784 ----------------------------------------------------------------------- 3785 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 3786 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 3787 Using SG-1 standard quadrature grid 3788 A restricted SCF calculation will be 3789 performed using DIIS 3790 SCF converges when DIIS error is below 1.0e-08 3791 --------------------------------------- 3792 Cycle Energy DIIS error 3793 --------------------------------------- 3794 1 -382.3003620937 3.83e-04 3795 2 -382.3003572061 4.62e-04 3796 3 -382.3004929651 1.37e-04 3797 4 -382.3005034731 2.64e-05 3798 5 -382.3005038782 3.78e-06 3799 6 -382.3005038868 1.01e-06 3800 7 -382.3005038873 5.07e-07 3801 8 -382.3005038874 6.03e-08 3802 9 -382.3005038874 1.45e-08 3803 10 -382.3005038874 3.14e-09 Convergence criterion met 3804 --------------------------------------- 3805 SCF time: CPU 3.73s wall 4.00s 3806 SCF energy in the final basis set = -382.3005038874 3807 Total energy in the final basis set = -382.3005038874 3808 3809 -------------------------------------------------------------- 3810 Orbital Energies (a.u.) and Symmetries 3811 -------------------------------------------------------------- 3812 Warning : Irrep of orbital( 1) could not be determined 3813 Warning : Irrep of orbital( 2) could not be determined 3814 Warning : Irrep of orbital( 3) could not be determined 3815 Warning : Irrep of orbital( 4) could not be determined 3816 Warning : Irrep of orbital( 5) could not be determined 3817 Warning : Irrep of orbital( 6) could not be determined 3818 Warning : Irrep of orbital( 7) could not be determined 3819 Warning : Irrep of orbital( 8) could not be determined 3820 Warning : Irrep of orbital( 9) could not be determined 3821 Warning : Irrep of orbital( 10) could not be determined 3822 Warning : Irrep of orbital( 41) could not be determined 3823 Warning : Irrep of orbital( 42) could not be determined 3824 Warning : Irrep of orbital( 45) could not be determined 3825 Warning : Irrep of orbital( 46) could not be determined 3826 Warning : Irrep of orbital( 47) could not be determined 3827 3828 Alpha MOs, Restricted 3829 -- Occupied -- 3830-10.018 -10.018 -10.008 -10.008 -10.007 -10.006 -10.006 -10.005 3831 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 3832 -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 3833 0 xxx 0 xxx 1 Ag 1 Bu 2 Ag 2 Bu 3 Bu 3 Ag 3834 -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 3835 4 Ag 4 Bu 5 Ag 6 Ag 5 Bu 6 Bu 7 Bu 7 Ag 3836 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 3837 8 Bu 9 Bu 8 Ag 1 Au 10 Bu 9 Ag 10 Ag 1 Bg 3838 -0.216 -0.197 -0.160 3839 2 Au 2 Bg 3 Bg 3840 -- Virtual -- 3841 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 3842 3 Au 4 Au 4 Bg 5 Au 5 Bg 0 xxx 0 xxx 11 Bu 3843 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 3844 11 Ag 0 xxx 0 xxx 0 xxx 12 Ag 12 Bu 13 Ag 14 Ag 3845 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 3846 13 Bu 15 Ag 14 Bu 15 Bu 16 Ag 17 Ag 16 Bu 18 Ag 3847 0.816 3848 17 Bu 3849 3850 Beta MOs, Restricted 3851 -- Occupied -- 3852-10.018 -10.018 -10.008 -10.008 -10.007 -10.006 -10.006 -10.005 3853 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 3854 -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 3855 0 xxx 0 xxx 1 Ag 1 Bu 2 Ag 2 Bu 3 Bu 3 Ag 3856 -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 3857 4 Ag 4 Bu 5 Ag 6 Ag 5 Bu 6 Bu 7 Bu 7 Ag 3858 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 3859 8 Bu 9 Bu 8 Ag 1 Au 10 Bu 9 Ag 10 Ag 1 Bg 3860 -0.216 -0.197 -0.160 3861 2 Au 2 Bg 3 Bg 3862 -- Virtual -- 3863 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 3864 3 Au 4 Au 4 Bg 5 Au 5 Bg 0 xxx 0 xxx 11 Bu 3865 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 3866 11 Ag 0 xxx 0 xxx 0 xxx 12 Ag 12 Bu 13 Ag 14 Ag 3867 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 3868 13 Bu 15 Ag 14 Bu 15 Bu 16 Ag 17 Ag 16 Bu 18 Ag 3869 0.816 3870 17 Bu 3871 -------------------------------------------------------------- 3872 3873 Ground-State Mulliken Net Atomic Charges 3874 3875 Atom Charge (a.u.) 3876 ---------------------------------------- 3877 1 C -0.003746 3878 2 C -0.077192 3879 3 C -0.075698 3880 4 C -0.004465 3881 5 C -0.081294 3882 6 C -0.078729 3883 7 H 0.084013 3884 8 H 0.083553 3885 9 H 0.073510 3886 10 H 0.075891 3887 11 C -0.076542 3888 12 C -0.155166 3889 13 H 0.074348 3890 14 H 0.078291 3891 15 H 0.080759 3892 16 C -0.073996 3893 17 C -0.157594 3894 18 H 0.083274 3895 19 H 0.078437 3896 20 H 0.072347 3897 ---------------------------------------- 3898 Sum of atomic charges = -0.000000 3899 3900 ----------------------------------------------------------------- 3901 Cartesian Multipole Moments 3902 ----------------------------------------------------------------- 3903 Charge (ESU x 10^10) 3904 0.0000 3905 Dipole Moment (Debye) 3906 X -0.0392 Y 0.3274 Z -0.0540 3907 Tot 0.3342 3908 Quadrupole Moments (Debye-Ang) 3909 XX -50.9643 XY -0.1107 YY -50.1433 3910 XZ 0.0001 YZ -0.0002 ZZ -58.5742 3911 Octopole Moments (Debye-Ang^2) 3912 XXX -1.0499 XXY 1.6586 XYY 0.0709 3913 YYY 1.3325 XXZ -0.3340 XYZ 0.0033 3914 YYZ -0.0596 XZZ -0.0194 YZZ 0.0918 3915 ZZZ -0.0304 3916 Hexadecapole Moments (Debye-Ang^3) 3917 XXXX -1811.1565 XXXY 0.4956 XXYY -358.4251 3918 XYYY 3.4689 YYYY -329.5804 XXXZ 0.0019 3919 XXYZ -0.0010 XYYZ -0.0000 YYYZ -0.0006 3920 XXZZ -356.7119 XYZZ -0.0670 YYZZ -72.1347 3921 XZZZ 0.0001 YZZZ -0.0002 ZZZZ -47.5456 3922 ----------------------------------------------------------------- 3923 Calculating analytic gradient of the SCF energy 3924 Gradient of SCF Energy 3925 1 2 3 4 5 6 3926 1 -0.0505549 0.0060976 -0.0011910 0.0505501 -0.0063495 0.0015348 3927 2 -0.0082857 -0.0192201 -0.0196075 0.0089365 0.0190535 0.0197864 3928 3 0.0000501 -0.0001675 -0.0001522 0.0000512 -0.0001831 -0.0001619 3929 7 8 9 10 11 12 3930 1 -0.0002630 -0.0033903 0.0003185 0.0033317 -0.0394419 0.0232422 3931 2 0.0010874 0.0012914 -0.0013229 -0.0015472 0.0045833 -0.0130251 3932 3 0.0001539 0.0001531 0.0001438 0.0001457 -0.0001590 -0.0003735 3933 13 14 15 16 17 18 3934 1 0.0029660 -0.0014392 0.0002778 0.0393204 -0.0234110 -0.0030135 3935 2 0.0002645 0.0019343 0.0028570 -0.0045794 0.0132820 -0.0004062 3936 3 0.0001539 0.0001746 0.0001864 -0.0001432 -0.0003910 0.0001621 3937 19 20 3938 1 0.0016104 -0.0001953 3939 2 -0.0020817 -0.0030004 3940 3 0.0001772 0.0001794 3941 Max gradient component = 5.055E-02 3942 RMS gradient = 1.385E-02 3943 Gradient time: CPU 0.91 s wall 0.92 s 3944 Applying Cartesian multipole field 3945 Component Value 3946 --------- ----- 3947 (0,1,0) -1.88973E-03 3948 (0,0,1) -1.88973E-03 3949 Guess MOs from SCF MO coefficient file 3950 3951 ----------------------------------------------------------------------- 3952 General SCF calculation program by 3953 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 3954 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 3955 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 3956 ----------------------------------------------------------------------- 3957 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 3958 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 3959 Using SG-1 standard quadrature grid 3960 A restricted SCF calculation will be 3961 performed using DIIS 3962 SCF converges when DIIS error is below 1.0e-08 3963 --------------------------------------- 3964 Cycle Energy DIIS error 3965 --------------------------------------- 3966 1 -382.3004235680 2.69e-04 3967 2 -382.3004999612 6.39e-05 3968 3 -382.3005038846 1.50e-06 3969 4 -382.3005038874 2.39e-07 3970 5 -382.3005038874 2.44e-07 3971 6 -382.3005038874 6.28e-08 3972 7 -382.3005038874 8.06e-09 Convergence criterion met 3973 --------------------------------------- 3974 SCF time: CPU 2.61s wall 2.00s 3975 SCF energy in the final basis set = -382.3005038874 3976 Total energy in the final basis set = -382.3005038874 3977 3978 -------------------------------------------------------------- 3979 Orbital Energies (a.u.) and Symmetries 3980 -------------------------------------------------------------- 3981 Warning : Irrep of orbital( 1) could not be determined 3982 Warning : Irrep of orbital( 2) could not be determined 3983 Warning : Irrep of orbital( 3) could not be determined 3984 Warning : Irrep of orbital( 4) could not be determined 3985 Warning : Irrep of orbital( 5) could not be determined 3986 Warning : Irrep of orbital( 6) could not be determined 3987 Warning : Irrep of orbital( 7) could not be determined 3988 Warning : Irrep of orbital( 8) could not be determined 3989 Warning : Irrep of orbital( 9) could not be determined 3990 Warning : Irrep of orbital( 10) could not be determined 3991 Warning : Irrep of orbital( 41) could not be determined 3992 Warning : Irrep of orbital( 42) could not be determined 3993 Warning : Irrep of orbital( 45) could not be determined 3994 Warning : Irrep of orbital( 46) could not be determined 3995 Warning : Irrep of orbital( 47) could not be determined 3996 3997 Alpha MOs, Restricted 3998 -- Occupied -- 3999-10.018 -10.018 -10.008 -10.008 -10.007 -10.006 -10.006 -10.005 4000 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 4001 -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 4002 0 xxx 0 xxx 1 Ag 1 Bu 2 Ag 2 Bu 3 Bu 3 Ag 4003 -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 4004 4 Ag 4 Bu 5 Ag 6 Ag 5 Bu 6 Bu 7 Bu 7 Ag 4005 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 4006 8 Bu 9 Bu 8 Ag 1 Au 10 Bu 9 Ag 10 Ag 1 Bg 4007 -0.216 -0.197 -0.160 4008 2 Au 2 Bg 3 Bg 4009 -- Virtual -- 4010 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 4011 3 Au 4 Au 4 Bg 5 Au 5 Bg 0 xxx 0 xxx 11 Bu 4012 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 4013 11 Ag 0 xxx 0 xxx 0 xxx 12 Ag 12 Bu 13 Ag 14 Ag 4014 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 4015 13 Bu 15 Ag 14 Bu 15 Bu 16 Ag 17 Ag 16 Bu 18 Ag 4016 0.816 4017 17 Bu 4018 4019 Beta MOs, Restricted 4020 -- Occupied -- 4021-10.018 -10.018 -10.008 -10.008 -10.007 -10.006 -10.006 -10.005 4022 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 0 xxx 4023 -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 4024 0 xxx 0 xxx 1 Ag 1 Bu 2 Ag 2 Bu 3 Bu 3 Ag 4025 -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 4026 4 Ag 4 Bu 5 Ag 6 Ag 5 Bu 6 Bu 7 Bu 7 Ag 4027 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 4028 8 Bu 9 Bu 8 Ag 1 Au 10 Bu 9 Ag 10 Ag 1 Bg 4029 -0.216 -0.197 -0.160 4030 2 Au 2 Bg 3 Bg 4031 -- Virtual -- 4032 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 4033 3 Au 4 Au 4 Bg 5 Au 5 Bg 0 xxx 0 xxx 11 Bu 4034 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 4035 11 Ag 0 xxx 0 xxx 0 xxx 12 Ag 12 Bu 13 Ag 14 Ag 4036 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 4037 13 Bu 15 Ag 14 Bu 15 Bu 16 Ag 17 Ag 16 Bu 18 Ag 4038 0.816 4039 17 Bu 4040 -------------------------------------------------------------- 4041 4042 Ground-State Mulliken Net Atomic Charges 4043 4044 Atom Charge (a.u.) 4045 ---------------------------------------- 4046 1 C -0.003746 4047 2 C -0.077192 4048 3 C -0.075698 4049 4 C -0.004465 4050 5 C -0.081294 4051 6 C -0.078728 4052 7 H 0.084013 4053 8 H 0.083554 4054 9 H 0.073510 4055 10 H 0.075891 4056 11 C -0.076542 4057 12 C -0.155166 4058 13 H 0.074348 4059 14 H 0.078291 4060 15 H 0.080759 4061 16 C -0.073996 4062 17 C -0.157595 4063 18 H 0.083274 4064 19 H 0.078437 4065 20 H 0.072347 4066 ---------------------------------------- 4067 Sum of atomic charges = -0.000000 4068 4069 ----------------------------------------------------------------- 4070 Cartesian Multipole Moments 4071 ----------------------------------------------------------------- 4072 Charge (ESU x 10^10) 4073 0.0000 4074 Dipole Moment (Debye) 4075 X -0.0392 Y 0.3274 Z 0.0540 4076 Tot 0.3342 4077 Quadrupole Moments (Debye-Ang) 4078 XX -50.9643 XY -0.1107 YY -50.1433 4079 XZ -0.0001 YZ 0.0002 ZZ -58.5742 4080 Octopole Moments (Debye-Ang^2) 4081 XXX -1.0499 XXY 1.6586 XYY 0.0709 4082 YYY 1.3325 XXZ 0.3340 XYZ -0.0033 4083 YYZ 0.0596 XZZ -0.0194 YZZ 0.0918 4084 ZZZ 0.0304 4085 Hexadecapole Moments (Debye-Ang^3) 4086 XXXX -1811.1565 XXXY 0.4956 XXYY -358.4251 4087 XYYY 3.4689 YYYY -329.5804 XXXZ -0.0019 4088 XXYZ 0.0010 XYYZ 0.0000 YYYZ 0.0006 4089 XXZZ -356.7119 XYZZ -0.0670 YYZZ -72.1347 4090 XZZZ -0.0001 YZZZ 0.0002 ZZZZ -47.5456 4091 ----------------------------------------------------------------- 4092 Calculating analytic gradient of the SCF energy 4093 Gradient of SCF Energy 4094 1 2 3 4 5 6 4095 1 -0.0505549 0.0060976 -0.0011910 0.0505501 -0.0063495 0.0015348 4096 2 -0.0082857 -0.0192201 -0.0196075 0.0089365 0.0190535 0.0197864 4097 3 -0.0000501 0.0001675 0.0001522 -0.0000512 0.0001831 0.0001619 4098 7 8 9 10 11 12 4099 1 -0.0002630 -0.0033903 0.0003185 0.0033317 -0.0394419 0.0232422 4100 2 0.0010874 0.0012914 -0.0013229 -0.0015472 0.0045833 -0.0130251 4101 3 -0.0001539 -0.0001531 -0.0001438 -0.0001457 0.0001590 0.0003735 4102 13 14 15 16 17 18 4103 1 0.0029660 -0.0014392 0.0002778 0.0393204 -0.0234110 -0.0030135 4104 2 0.0002645 0.0019343 0.0028570 -0.0045795 0.0132820 -0.0004062 4105 3 -0.0001539 -0.0001746 -0.0001864 0.0001432 0.0003910 -0.0001621 4106 19 20 4107 1 0.0016104 -0.0001953 4108 2 -0.0020817 -0.0030004 4109 3 -0.0001772 -0.0001794 4110 Max gradient component = 5.055E-02 4111 RMS gradient = 1.385E-02 4112 Gradient time: CPU 0.91 s wall 0.92 s 4113 Applying Cartesian multipole field 4114 Component Value 4115 --------- ----- 4116 (0,0,1) 3.77945E-03 4117 Guess MOs from SCF MO coefficient file 4118 4119 ----------------------------------------------------------------------- 4120 General SCF calculation program by 4121 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 4122 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 4123 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 4124 ----------------------------------------------------------------------- 4125 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 4126 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 4127 Using SG-1 standard quadrature grid 4128 A restricted SCF calculation will be 4129 performed using DIIS 4130 SCF converges when DIIS error is below 1.0e-08 4131 --------------------------------------- 4132 Cycle Energy DIIS error 4133 --------------------------------------- 4134 1 -382.3001399815 5.41e-04 4135 2 -382.3002878667 4.71e-04 4136 3 -382.3004017086 2.60e-04 4137 4 -382.3004419226 2.84e-05 4138 5 -382.3004423599 9.07e-06 4139 6 -382.3004424111 1.25e-06 4140 7 -382.3004424118 7.94e-07 4141 8 -382.3004424122 6.94e-08 4142 9 -382.3004424122 2.33e-08 4143 10 -382.3004424122 3.34e-09 Convergence criterion met 4144 --------------------------------------- 4145 SCF time: CPU 3.74s wall 4.00s 4146 SCF energy in the final basis set = -382.3004424122 4147 Total energy in the final basis set = -382.3004424122 4148 4149 -------------------------------------------------------------- 4150 Orbital Energies (a.u.) and Symmetries 4151 -------------------------------------------------------------- 4152 4153 Alpha MOs, Restricted 4154 -- Occupied -- 4155-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005 4156 1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag 4157 -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 4158 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 4159 -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 4160 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 4161 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 4162 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 4163 -0.216 -0.198 -0.160 4164 2 Au 2 Bg 3 Bg 4165 -- Virtual -- 4166 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 4167 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 4168 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 4169 17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 4170 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 4171 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 4172 0.816 4173 25 Bu 4174 4175 Beta MOs, Restricted 4176 -- Occupied -- 4177-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005 4178 1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag 4179 -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 4180 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 4181 -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 4182 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 4183 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 4184 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 4185 -0.216 -0.198 -0.160 4186 2 Au 2 Bg 3 Bg 4187 -- Virtual -- 4188 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 4189 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 4190 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 4191 17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 4192 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 4193 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 4194 0.816 4195 25 Bu 4196 -------------------------------------------------------------- 4197 4198 Ground-State Mulliken Net Atomic Charges 4199 4200 Atom Charge (a.u.) 4201 ---------------------------------------- 4202 1 C -0.004105 4203 2 C -0.079245 4204 3 C -0.077214 4205 4 C -0.004105 4206 5 C -0.079245 4207 6 C -0.077214 4208 7 H 0.078762 4209 8 H 0.079723 4210 9 H 0.078762 4211 10 H 0.079723 4212 11 C -0.075270 4213 12 C -0.156381 4214 13 H 0.078812 4215 14 H 0.078364 4216 15 H 0.076554 4217 16 C -0.075270 4218 17 C -0.156381 4219 18 H 0.078812 4220 19 H 0.078364 4221 20 H 0.076554 4222 ---------------------------------------- 4223 Sum of atomic charges = -0.000000 4224 4225 ----------------------------------------------------------------- 4226 Cartesian Multipole Moments 4227 ----------------------------------------------------------------- 4228 Charge (ESU x 10^10) 4229 0.0000 4230 Dipole Moment (Debye) 4231 X 0.0000 Y -0.0000 Z -0.1080 4232 Tot 0.1080 4233 Quadrupole Moments (Debye-Ang) 4234 XX -50.9640 XY -0.1108 YY -50.1430 4235 XZ -0.0000 YZ 0.0000 ZZ -58.5743 4236 Octopole Moments (Debye-Ang^2) 4237 XXX 0.0000 XXY -0.0000 XYY -0.0000 4238 YYY -0.0000 XXZ -0.6680 XYZ 0.0065 4239 YYZ -0.1191 XZZ 0.0000 YZZ -0.0000 4240 ZZZ -0.0609 4241 Hexadecapole Moments (Debye-Ang^3) 4242 XXXX -1811.1522 XXXY 0.4938 XXYY -358.4230 4243 XYYY 3.4692 YYYY -329.5781 XXXZ -0.0000 4244 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 4245 XXZZ -356.7122 XYZZ -0.0671 YYZZ -72.1348 4246 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -47.5457 4247 ----------------------------------------------------------------- 4248 Calculating analytic gradient of the SCF energy 4249 Gradient of SCF Energy 4250 1 2 3 4 5 6 4251 1 -0.0505527 0.0062264 -0.0013668 0.0505527 -0.0062264 0.0013668 4252 2 -0.0086113 -0.0191373 -0.0196996 0.0086113 0.0191373 0.0196996 4253 3 0.0001013 -0.0003506 -0.0003141 0.0001013 -0.0003506 -0.0003141 4254 7 8 9 10 11 12 4255 1 -0.0002893 -0.0033624 0.0002893 0.0033624 -0.0393809 0.0233271 4256 2 0.0012171 0.0014262 -0.0012171 -0.0014262 0.0045860 -0.0131574 4257 3 0.0002978 0.0002988 0.0002978 0.0002988 -0.0003022 -0.0007645 4258 13 14 15 16 17 18 4259 1 0.0029885 -0.0015241 0.0002357 0.0393809 -0.0233271 -0.0029885 4260 2 0.0003266 0.0020093 0.0029368 -0.0045860 0.0131574 -0.0003266 4261 3 0.0003160 0.0003519 0.0003658 -0.0003022 -0.0007645 0.0003160 4262 19 20 4263 1 0.0015241 -0.0002357 4264 2 -0.0020093 -0.0029368 4265 3 0.0003519 0.0003658 4266 Max gradient component = 5.055E-02 4267 RMS gradient = 1.385E-02 4268 Gradient time: CPU 0.91 s wall 0.91 s 4269 Applying Cartesian multipole field 4270 Component Value 4271 --------- ----- 4272 (0,0,1) -3.77945E-03 4273 Guess MOs from SCF MO coefficient file 4274 4275 ----------------------------------------------------------------------- 4276 General SCF calculation program by 4277 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 4278 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 4279 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 4280 ----------------------------------------------------------------------- 4281 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 4282 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 4283 Using SG-1 standard quadrature grid 4284 A restricted SCF calculation will be 4285 performed using DIIS 4286 SCF converges when DIIS error is below 1.0e-08 4287 --------------------------------------- 4288 Cycle Energy DIIS error 4289 --------------------------------------- 4290 1 -382.3001211435 5.39e-04 4291 2 -382.3004267088 1.28e-04 4292 3 -382.3004424010 3.02e-06 4293 4 -382.3004424118 7.03e-07 4294 5 -382.3004424117 9.29e-07 4295 6 -382.3004424122 8.43e-08 4296 7 -382.3004424122 2.88e-08 4297 8 -382.3004424122 5.97e-09 Convergence criterion met 4298 --------------------------------------- 4299 SCF time: CPU 2.99s wall 3.00s 4300 SCF energy in the final basis set = -382.3004424122 4301 Total energy in the final basis set = -382.3004424122 4302 4303 -------------------------------------------------------------- 4304 Orbital Energies (a.u.) and Symmetries 4305 -------------------------------------------------------------- 4306 4307 Alpha MOs, Restricted 4308 -- Occupied -- 4309-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005 4310 1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag 4311 -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 4312 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 4313 -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 4314 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 4315 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 4316 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 4317 -0.216 -0.198 -0.160 4318 2 Au 2 Bg 3 Bg 4319 -- Virtual -- 4320 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 4321 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 4322 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 4323 17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 4324 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 4325 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 4326 0.816 4327 25 Bu 4328 4329 Beta MOs, Restricted 4330 -- Occupied -- 4331-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005 4332 1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag 4333 -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 4334 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 4335 -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 4336 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 4337 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 4338 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 4339 -0.216 -0.198 -0.160 4340 2 Au 2 Bg 3 Bg 4341 -- Virtual -- 4342 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 4343 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 4344 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 4345 17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 4346 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 4347 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 4348 0.816 4349 25 Bu 4350 -------------------------------------------------------------- 4351 4352 Ground-State Mulliken Net Atomic Charges 4353 4354 Atom Charge (a.u.) 4355 ---------------------------------------- 4356 1 C -0.004105 4357 2 C -0.079245 4358 3 C -0.077214 4359 4 C -0.004105 4360 5 C -0.079245 4361 6 C -0.077214 4362 7 H 0.078762 4363 8 H 0.079723 4364 9 H 0.078762 4365 10 H 0.079723 4366 11 C -0.075270 4367 12 C -0.156381 4368 13 H 0.078812 4369 14 H 0.078364 4370 15 H 0.076554 4371 16 C -0.075270 4372 17 C -0.156381 4373 18 H 0.078812 4374 19 H 0.078364 4375 20 H 0.076554 4376 ---------------------------------------- 4377 Sum of atomic charges = -0.000000 4378 4379 ----------------------------------------------------------------- 4380 Cartesian Multipole Moments 4381 ----------------------------------------------------------------- 4382 Charge (ESU x 10^10) 4383 0.0000 4384 Dipole Moment (Debye) 4385 X -0.0000 Y -0.0000 Z 0.1080 4386 Tot 0.1080 4387 Quadrupole Moments (Debye-Ang) 4388 XX -50.9640 XY -0.1108 YY -50.1430 4389 XZ -0.0000 YZ -0.0000 ZZ -58.5743 4390 Octopole Moments (Debye-Ang^2) 4391 XXX 0.0000 XXY -0.0000 XYY 0.0000 4392 YYY 0.0000 XXZ 0.6680 XYZ -0.0065 4393 YYZ 0.1191 XZZ -0.0000 YZZ -0.0000 4394 ZZZ 0.0609 4395 Hexadecapole Moments (Debye-Ang^3) 4396 XXXX -1811.1522 XXXY 0.4938 XXYY -358.4230 4397 XYYY 3.4692 YYYY -329.5781 XXXZ -0.0000 4398 XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 4399 XXZZ -356.7122 XYZZ -0.0671 YYZZ -72.1348 4400 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -47.5457 4401 ----------------------------------------------------------------- 4402 Calculating analytic gradient of the SCF energy 4403 Gradient of SCF Energy 4404 1 2 3 4 5 6 4405 1 -0.0505527 0.0062264 -0.0013668 0.0505527 -0.0062264 0.0013668 4406 2 -0.0086113 -0.0191373 -0.0196996 0.0086113 0.0191373 0.0196996 4407 3 -0.0001013 0.0003506 0.0003141 -0.0001013 0.0003506 0.0003141 4408 7 8 9 10 11 12 4409 1 -0.0002893 -0.0033624 0.0002893 0.0033624 -0.0393809 0.0233271 4410 2 0.0012171 0.0014262 -0.0012171 -0.0014262 0.0045860 -0.0131574 4411 3 -0.0002978 -0.0002988 -0.0002978 -0.0002988 0.0003022 0.0007645 4412 13 14 15 16 17 18 4413 1 0.0029885 -0.0015241 0.0002357 0.0393809 -0.0233271 -0.0029885 4414 2 0.0003266 0.0020093 0.0029368 -0.0045860 0.0131574 -0.0003266 4415 3 -0.0003160 -0.0003519 -0.0003658 0.0003022 0.0007645 -0.0003160 4416 19 20 4417 1 0.0015241 -0.0002357 4418 2 -0.0020093 -0.0029368 4419 3 -0.0003519 -0.0003658 4420 Max gradient component = 5.055E-02 4421 RMS gradient = 1.385E-02 4422 Gradient time: CPU 0.91 s wall 0.92 s 4423FINAL TENSOR RESULT: 4424Order 3, Length 3 4425 Atom X Y Z 4426 1 Order 2, Length 3 4427 Atom X Y Z 4428 1 Order 1, Length 60 4429 Atom X Y Z 4430 1 1.814274281134906e-02 1.401464839876997e-01 4.770634166401179e-05 4431 2 -2.053205275754675e-01 -3.569944857546167e-01 -3.232292614885500e-05 4432 3 3.031335940924740e-01 -2.591376782534752e-01 9.440891828349633e-06 4433 4 -1.848656626641711e-02 -1.400209739292942e-01 5.329820277059389e-06 4434 5 2.050722778620677e-01 3.578410375316411e-01 5.284194502337604e-06 4435 6 -3.031672127636617e-01 2.589879187162479e-01 -3.157582376230921e-05 4436 7 -3.122604092033412e-02 -1.503956337093099e-01 2.068695323322866e-06 4437 8 5.261913843117765e-02 -1.117339654895298e-01 -3.653397326512051e-06 4438 9 3.107545113552595e-02 1.497433654851572e-01 -4.619178143575846e-06 4439 10 -5.233179233402713e-02 1.114598299224288e-01 2.185921389257756e-06 4440 11 -1.236388787405561e-01 5.724058475487153e-01 3.381416120307006e-05 4441 12 4.193520093000909e-01 -5.167515217824715e-01 -9.032363547970382e-05 4442 13 1.229547257065301e-01 1.232993358820605e-01 -5.757727190711571e-06 4443 14 1.355675093707611e-01 1.502637236245700e-01 2.296209631006302e-05 4444 15 -1.131525708767898e-01 -1.164610780549886e-01 3.937915065049860e-05 4445 16 1.236015036694133e-01 -5.713448812956448e-01 3.313789951553650e-05 4446 17 -4.192319627689760e-01 5.167372202686371e-01 -8.115177013510796e-05 4447 18 -1.229964674778267e-01 -1.235673266192865e-01 -6.557240869972206e-06 4448 19 -1.349662397288508e-01 -1.501794939249378e-01 2.029752819842384e-05 4449 20 1.129992542222469e-01 1.157024312725645e-01 3.435500377152161e-05 4450 4451Order 1, Length 60 4452 Atom X Y Z 4453 1 2.986315452504373e-01 -1.572454204137064e-01 -2.662577703289545e-10 4454 2 6.542981271311525e-01 -8.656190925592605e-02 6.193112355013559e-11 4455 3 -1.379707664547405e+00 -5.252087654814551e-01 4.546410594878660e-11 4456 4 -2.986278389253223e-01 1.566300650076733e-01 -9.223639318263207e-11 4457 5 -6.546365929047748e-01 8.665324928847012e-02 -1.259423945807897e-10 4458 6 1.379833292229685e+00 5.256731774619706e-01 1.749302766680209e-10 4459 7 -2.091561354123160e+00 -1.638821136847718e+00 -6.236626918518289e-11 4460 8 -1.797109062689473e+00 2.371946167154781e+00 -2.910099956164429e-11 4461 9 2.091589959613693e+00 1.638945995929320e+00 1.485242098121847e-11 4462 10 1.797202312389578e+00 -2.372026831843789e+00 3.838778026324957e-11 4463 11 2.377799894580716e+00 -1.941946597669961e+00 -2.972676239775996e-11 4464 12 -1.626443934785980e+00 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8.845070889197565e-01 -3.700988143315974e-06 4542 17 -9.753901645715304e-01 -6.405173991691521e-01 1.054942208942047e-05 4543 18 -1.048466209697477e+00 -5.283666792775089e+00 -1.309814683053722e-06 4544 19 -3.490007721519759e-02 2.785642305792281e-01 -2.541746753608856e-06 4545 20 -1.502102936463561e-01 4.891862817892318e+00 -3.305941712544199e-06 4546 4547Order 1, Length 60 4548 Atom X Y Z 4549 1 1.151078368031344e-04 6.621236323198355e-04 1.481619690781124e-01 4550 2 -2.986439357069157e-04 -2.949331439178973e-04 -2.189986017970514e+00 4551 3 -1.706930845551019e-04 -2.072046924815824e-04 -1.366929064543430e+00 4552 4 1.151086179245881e-04 6.621181121277213e-04 -1.481619584308726e-01 4553 5 -2.986328127414390e-04 -2.949433616471620e-04 2.189986015411523e+00 4554 6 -1.707003317882910e-04 -2.072210411398691e-04 1.366929062323386e+00 4555 7 8.926098986877057e-05 1.018582317357723e-04 -1.417503148868413e+00 4556 8 1.962072281566506e-04 -2.124995621458406e-04 -1.047061384956192e+00 4557 9 8.926688131217276e-05 1.018743069043957e-04 1.417503148167035e+00 4558 10 1.962036800776096e-04 -2.124995699181933e-04 1.047061383863400e+00 4559 11 2.890389816495591e-04 -3.378086241082711e-04 2.219311581827568e+00 4560 12 7.612502194244700e-05 -1.198269524336865e-04 -2.445774890054182e+00 4561 13 -2.374856234394184e-05 1.104138433598340e-04 1.157222397834778e+00 4562 14 -3.319141883502697e-04 -4.557998983777763e-05 3.587020538567293e-01 4563 15 5.928796843840280e-05 3.434786759278829e-04 -9.848676342152995e-01 4564 16 2.890004579830381e-04 -3.377619258697207e-04 -2.219311583914356e+00 4565 17 7.612596045404439e-05 -1.198319500565197e-04 2.445774893351141e+00 4566 18 -2.374978843259184e-05 1.103931844461624e-04 -1.157222395702044e+00 4567 19 -3.318842550766514e-04 -4.557582628555136e-05 -3.587020590180501e-01 4568 20 5.928339197993546e-05 3.434514998964109e-04 9.848676319488275e-01 4569 4570 4571 4572Order 2, Length 3 4573 Atom X Y Z 4574 1 Order 1, Length 60 4575 Atom X Y Z 4576 1 5.711073228379410e-05 -1.354251318890059e-04 -4.413103061490942e+00 4577 2 7.442581730647312e-04 -3.208891744351912e-04 3.007742963737501e-01 4578 3 2.946054887237732e-04 1.558796053566328e-04 2.780237341682313e-01 4579 4 -6.138163523097227e-04 -4.594030072549456e-04 4.413101019812546e+00 4580 5 4.171127654338096e-04 -1.609158805858170e-04 -3.007761022144800e-01 4581 6 1.364914198737761e-04 4.865425634401390e-04 -2.780210003912923e-01 4582 7 -1.375986556461844e-04 -1.112535236625646e-04 -5.778527249388914e-01 4583 8 -3.040942368821611e-04 2.531530903833117e-04 9.175093920746448e-01 4584 9 -8.361307661580518e-06 1.539934195304907e-04 5.778536780095932e-01 4585 10 -2.498996767797385e-04 1.958250771155378e-04 -9.175090542897038e-01 4586 11 5.343461024520040e-04 -7.165101192646397e-04 -4.061353906557142e+00 4587 12 3.317354912737808e-04 -3.984054237218499e-04 6.561546612650606e+00 4588 13 4.779865117084805e-05 4.447211643893576e-04 1.168587502775386e+00 4589 14 -6.733811112334185e-04 -5.923685258803248e-05 1.488291774921034e+00 4590 15 1.222059408877852e-04 7.759956298083662e-04 -4.814461035937578e-01 4591 16 -5.312467087030393e-04 -9.142290574189756e-05 4.061328761679056e+00 4592 17 -2.640163388087734e-04 2.217727076626216e-04 -6.561517345258756e+00 4593 18 1.214062342692194e-05 -2.770040821368895e-04 -1.168583424234331e+00 4594 19 3.847494747031578e-05 -2.049895087899470e-05 -1.488295891633482e+00 4595 20 4.619232444985085e-05 6.314209455093751e-05 4.814418421418792e-01 4596 4597Order 1, Length 60 4598 Atom X Y Z 4599 1 1.151078368031029e-04 6.621236323204928e-04 1.481619690781124e-01 4600 2 -2.986439357060839e-04 -2.949331439176908e-04 -2.189986017970511e+00 4601 3 -1.706930845562798e-04 -2.072046924804502e-04 -1.366929064543429e+00 4602 4 1.151086179245979e-04 6.621181121334542e-04 -1.481619584308729e-01 4603 5 -2.986328127398584e-04 -2.949433616456226e-04 2.189986015411522e+00 4604 6 -1.707003317868913e-04 -2.072210411396278e-04 1.366929062323382e+00 4605 7 8.926098986862263e-05 1.018582317344026e-04 -1.417503148868412e+00 4606 8 1.962072281565960e-04 -2.124995621437333e-04 -1.047061384956191e+00 4607 9 8.926688131228866e-05 1.018743069046235e-04 1.417503148167037e+00 4608 10 1.962036800774152e-04 -2.124995699171551e-04 1.047061383863401e+00 4609 11 2.890389816488305e-04 -3.378086241082731e-04 2.219311581827569e+00 4610 12 7.612502194310705e-05 -1.198269524303896e-04 -2.445774890054178e+00 4611 13 -2.374856234385420e-05 1.104138433607648e-04 1.157222397834779e+00 4612 14 -3.319141883499972e-04 -4.557998983793151e-05 3.587020538567303e-01 4613 15 5.928796843833977e-05 3.434786759288893e-04 -9.848676342152957e-01 4614 16 2.890004579837096e-04 -3.377619258697261e-04 -2.219311583914355e+00 4615 17 7.612596045436362e-05 -1.198319500576799e-04 2.445774893351140e+00 4616 18 -2.374978843270609e-05 1.103931844474797e-04 -1.157222395702048e+00 4617 19 -3.318842550779665e-04 -4.557582628558936e-05 -3.587020590180488e-01 4618 20 5.928339197941614e-05 3.434514998973082e-04 9.848676319488293e-01 4619 4620Order 1, Length 60 4621 Atom X Y Z 4622 1 1.814274281134906e-02 1.401464839876997e-01 4.770634166401179e-05 4623 2 -2.053205275754675e-01 -3.569944857546167e-01 -3.232292614885500e-05 4624 3 3.031335940924740e-01 -2.591376782534752e-01 9.440891828349633e-06 4625 4 -1.848656626641711e-02 -1.400209739292942e-01 5.329820277059389e-06 4626 5 2.050722778620677e-01 3.578410375316411e-01 5.284194502337604e-06 4627 6 -3.031672127636617e-01 2.589879187162479e-01 -3.157582376230921e-05 4628 7 -3.122604092033412e-02 -1.503956337093099e-01 2.068695323322866e-06 4629 8 5.261913843117765e-02 -1.117339654895298e-01 -3.653397326512051e-06 4630 9 3.107545113552595e-02 1.497433654851572e-01 -4.619178143575846e-06 4631 10 -5.233179233402713e-02 1.114598299224288e-01 2.185921389257756e-06 4632 11 -1.236388787405561e-01 5.724058475487153e-01 3.381416120307006e-05 4633 12 4.193520093000909e-01 -5.167515217824715e-01 -9.032363547970382e-05 4634 13 1.229547257065301e-01 1.232993358820605e-01 -5.757727190711571e-06 4635 14 1.355675093707611e-01 1.502637236245700e-01 2.296209631006302e-05 4636 15 -1.131525708767898e-01 -1.164610780549886e-01 3.937915065049860e-05 4637 16 1.236015036694133e-01 -5.713448812956448e-01 3.313789951553650e-05 4638 17 -4.192319627689760e-01 5.167372202686371e-01 -8.115177013510796e-05 4639 18 -1.229964674778267e-01 -1.235673266192865e-01 -6.557240869972206e-06 4640 19 -1.349662397288508e-01 -1.501794939249378e-01 2.029752819842384e-05 4641 20 1.129992542222469e-01 1.157024312725645e-01 3.435500377152161e-05 4642 4643 4644 4645 4646 4647 4648 # Finishing finite difference calculation for IDERIV # 4649 ###################################################### 4650 ###################################################### 4651 ********************************************************************** 4652 ** ** 4653 ** VIBRATIONAL ANALYSIS ** 4654 ** -------------------- ** 4655 ** ** 4656 ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** 4657 ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** 4658 ** INFRARED INTENSITIES (KM/MOL) ** 4659 ** RAMAN SCATTERING ACTIVITIES (A**4/AMU) AND DEPOLARIZATION RATIOS ** 4660 ** ** 4661 ********************************************************************** 4662 4663 4664 Mode: 1 2 3 4665 Frequency: -106.88 -102.91 161.77 4666 Force Cnst: 0.0185 0.0178 0.0380 4667 Red. Mass: 2.7502 2.8542 2.4660 4668 IR Active: NO YES YES 4669 IR Intens: 0.000 0.000 0.419 4670 Raman Active: YES NO NO 4671 Raman Intens: 2.048 0.000 0.000 4672 Depolar: 0.750 0.000 0.000 4673 X Y Z X Y Z X Y Z 4674 C -0.000 -0.000 -0.100 0.000 0.000 -0.070 -0.000 -0.000 -0.027 4675 C -0.000 -0.000 0.045 -0.000 0.000 -0.074 -0.000 -0.000 -0.109 4676 C -0.000 -0.000 0.148 -0.000 0.000 -0.074 -0.000 -0.000 -0.121 4677 C -0.000 -0.000 0.100 0.000 0.000 -0.070 -0.000 -0.000 -0.027 4678 C 0.000 -0.000 -0.045 0.000 0.000 -0.074 -0.000 -0.000 -0.109 4679 C 0.000 -0.000 -0.148 0.000 0.000 -0.074 -0.000 -0.000 -0.121 4680 H -0.000 -0.000 0.086 -0.000 0.000 -0.082 -0.000 -0.000 -0.102 4681 H 0.000 -0.000 0.269 -0.000 0.000 -0.091 0.000 -0.000 -0.118 4682 H 0.000 -0.000 -0.086 0.000 0.000 -0.082 -0.000 -0.000 -0.102 4683 H 0.000 -0.000 -0.269 0.000 0.000 -0.091 0.000 -0.000 -0.118 4684 C -0.000 0.000 0.141 0.000 -0.000 -0.062 -0.000 0.000 0.193 4685 C 0.000 0.000 -0.160 -0.000 -0.000 0.254 0.000 0.000 0.043 4686 H -0.000 0.000 0.378 0.000 -0.000 -0.289 -0.000 0.000 0.519 4687 H 0.000 0.000 -0.140 -0.000 -0.000 0.261 0.000 0.000 0.241 4688 H 0.000 0.000 -0.422 -0.000 -0.000 0.499 0.000 0.000 -0.285 4689 C -0.000 -0.000 -0.141 0.000 0.000 -0.062 -0.000 0.000 0.193 4690 C -0.000 -0.000 0.160 -0.000 0.000 0.254 0.000 0.000 0.043 4691 H 0.000 -0.000 -0.378 0.000 0.000 -0.289 -0.000 0.000 0.519 4692 H -0.000 -0.000 0.140 -0.000 -0.000 0.261 0.000 0.000 0.241 4693 H -0.000 -0.000 0.422 -0.000 0.000 0.499 0.000 0.000 -0.285 4694 TransDip 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.021 4695 4696 Mode: 4 5 6 4697 Frequency: 199.04 301.39 301.70 4698 Force Cnst: 0.0821 0.1796 0.1167 4699 Red. Mass: 3.5193 3.3553 2.1767 4700 IR Active: YES NO NO 4701 IR Intens: 0.313 0.000 0.000 4702 Raman Active: NO YES YES 4703 Raman Intens: 0.000 5.187 1.917 4704 Depolar: 0.000 0.402 0.750 4705 X Y Z X Y Z X Y Z 4706 C -0.019 -0.108 0.000 -0.038 0.131 0.000 0.000 -0.000 0.170 4707 C -0.021 -0.118 0.000 -0.107 0.062 0.000 0.000 -0.000 0.113 4708 C -0.005 -0.117 0.000 -0.064 -0.099 -0.000 0.000 0.000 -0.089 4709 C -0.019 -0.108 -0.000 0.038 -0.131 -0.000 -0.000 0.000 -0.170 4710 C -0.021 -0.118 0.000 0.107 -0.062 -0.000 -0.000 0.000 -0.113 4711 C -0.005 -0.117 0.000 0.064 0.099 0.000 -0.000 -0.000 0.089 4712 H -0.019 -0.120 0.000 -0.218 0.098 0.000 0.000 -0.000 0.173 4713 H 0.015 -0.105 0.000 -0.120 -0.156 -0.000 0.000 0.000 -0.109 4714 H -0.019 -0.120 0.000 0.218 -0.098 -0.000 -0.000 0.000 -0.173 4715 H 0.015 -0.105 0.000 0.120 0.156 0.000 -0.000 -0.000 0.109 4716 C -0.064 0.067 -0.000 0.029 -0.047 0.000 -0.000 0.000 0.057 4717 C 0.102 0.235 0.000 0.202 0.123 0.000 -0.000 -0.000 0.021 4718 H -0.242 0.109 -0.000 -0.120 -0.011 0.000 0.000 0.000 0.423 4719 H 0.063 0.420 -0.000 0.160 0.329 0.000 -0.000 -0.000 0.334 4720 H 0.267 0.193 0.000 0.378 0.076 -0.000 -0.000 -0.000 -0.338 4721 C -0.064 0.067 -0.000 -0.029 0.047 -0.000 0.000 -0.000 -0.057 4722 C 0.102 0.235 -0.000 -0.202 -0.123 -0.000 0.000 0.000 -0.021 4723 H -0.242 0.109 -0.000 0.120 0.011 -0.000 -0.000 -0.000 -0.423 4724 H 0.063 0.420 -0.000 -0.160 -0.329 -0.000 0.000 0.000 -0.334 4725 H 0.267 0.193 0.000 -0.378 -0.076 0.000 0.000 0.000 0.338 4726 TransDip -0.017 0.007 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 4727 4728 Mode: 7 8 9 4729 Frequency: 402.14 402.39 447.22 4730 Force Cnst: 0.4662 0.2978 0.2610 4731 Red. Mass: 4.8928 3.1221 2.2153 4732 IR Active: NO YES YES 4733 IR Intens: 0.000 0.067 5.143 4734 Raman Active: YES NO NO 4735 Raman Intens: 0.995 0.000 0.000 4736 Depolar: 0.167 0.000 0.000 4737 X Y Z X Y Z X Y Z 4738 C -0.131 -0.126 0.000 -0.000 -0.000 -0.017 -0.000 -0.000 0.199 4739 C 0.051 0.009 0.000 0.000 0.000 -0.217 0.000 -0.000 -0.089 4740 C 0.058 0.144 -0.000 0.000 0.000 0.221 0.000 0.000 -0.059 4741 C 0.131 0.126 -0.000 0.000 0.000 -0.017 -0.000 0.000 0.199 4742 C -0.051 -0.009 0.000 -0.000 -0.000 -0.217 -0.000 0.000 -0.089 4743 C -0.058 -0.144 -0.000 -0.000 -0.000 0.221 -0.000 -0.000 -0.059 4744 H 0.244 -0.058 0.000 0.000 -0.000 -0.418 0.000 -0.000 -0.302 4745 H 0.057 0.140 -0.000 0.000 0.000 0.472 0.000 0.000 -0.252 4746 H -0.244 0.058 0.000 -0.000 0.000 -0.418 -0.000 0.000 -0.302 4747 H -0.057 -0.140 -0.000 -0.000 -0.000 0.472 -0.000 -0.000 -0.252 4748 C 0.258 -0.004 -0.000 0.000 0.000 0.001 0.000 -0.000 0.054 4749 C 0.212 -0.074 -0.000 0.000 -0.000 0.005 0.000 -0.000 -0.028 4750 H 0.371 -0.026 0.000 0.000 -0.000 0.024 0.000 -0.000 -0.258 4751 H 0.227 -0.131 -0.000 0.000 -0.000 0.056 -0.000 0.000 -0.383 4752 H 0.163 -0.064 -0.000 0.000 -0.000 -0.047 0.000 -0.000 0.278 4753 C -0.258 0.004 -0.000 -0.000 0.000 0.001 -0.000 0.000 0.054 4754 C -0.212 0.074 -0.000 -0.000 0.000 0.005 -0.000 0.000 -0.028 4755 H -0.371 0.026 -0.000 -0.000 0.000 0.024 -0.000 -0.000 -0.258 4756 H -0.227 0.131 -0.000 -0.000 0.000 0.056 -0.000 0.000 -0.383 4757 H -0.163 0.064 0.000 -0.000 0.000 -0.047 0.000 0.000 0.278 4758 TransDip 0.000 0.000 -0.000 -0.000 -0.000 0.008 -0.000 0.000 -0.073 4759 4760 Mode: 10 11 12 4761 Frequency: 508.14 580.31 649.16 4762 Force Cnst: 0.5009 0.5617 0.5398 4763 Red. Mass: 3.2926 2.8312 2.1741 4764 IR Active: YES NO NO 4765 IR Intens: 1.289 0.000 0.000 4766 Raman Active: NO YES YES 4767 Raman Intens: 0.000 7.654 12.041 4768 Depolar: 0.000 0.354 0.750 4769 X Y Z X Y Z X Y Z 4770 C -0.068 0.041 -0.000 0.114 -0.059 -0.000 0.000 -0.000 0.043 4771 C -0.092 0.068 0.000 0.076 -0.119 0.000 -0.000 -0.000 -0.127 4772 C -0.105 0.070 -0.000 0.034 0.023 -0.000 -0.000 0.000 0.122 4773 C -0.068 0.041 -0.000 -0.114 0.059 -0.000 -0.000 0.000 -0.043 4774 C -0.092 0.068 -0.000 -0.076 0.119 -0.000 -0.000 0.000 0.127 4775 C -0.105 0.070 0.000 -0.034 -0.023 0.000 -0.000 -0.000 -0.122 4776 H -0.110 0.076 0.000 0.100 -0.128 0.000 -0.000 -0.000 -0.168 4777 H -0.082 0.087 0.000 0.183 0.157 0.000 -0.000 0.000 0.208 4778 H -0.110 0.076 -0.000 -0.100 0.128 0.000 -0.000 0.000 0.168 4779 H -0.082 0.087 0.000 -0.183 -0.157 0.000 -0.000 -0.000 -0.208 4780 C 0.025 -0.167 0.000 -0.097 -0.172 0.000 0.000 -0.000 -0.140 4781 C 0.199 -0.025 0.000 0.071 -0.026 0.000 0.000 0.000 0.024 4782 H 0.050 -0.170 -0.000 -0.050 -0.183 -0.000 -0.000 0.000 0.208 4783 H 0.141 0.271 -0.000 -0.000 0.326 -0.000 0.000 -0.000 0.485 4784 H 0.479 -0.097 0.000 0.422 -0.110 0.000 0.000 0.000 -0.311 4785 C 0.025 -0.167 -0.000 0.097 0.172 -0.000 0.000 0.000 0.140 4786 C 0.199 -0.025 0.000 -0.071 0.026 0.000 0.000 0.000 -0.024 4787 H 0.050 -0.170 -0.000 0.050 0.183 0.000 0.000 0.000 -0.208 4788 H 0.141 0.271 0.000 0.000 -0.326 0.000 0.000 -0.000 -0.485 4789 H 0.479 -0.097 -0.000 -0.422 0.110 -0.000 -0.000 0.000 0.311 4790 TransDip -0.036 0.003 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 4791 4792 Mode: 13 14 15 4793 Frequency: 680.27 716.19 716.45 4794 Force Cnst: 1.9041 1.0082 0.4803 4795 Red. Mass: 6.9836 3.3362 1.5882 4796 IR Active: NO YES YES 4797 IR Intens: 0.000 3.480 0.220 4798 Raman Active: YES NO NO 4799 Raman Intens: 5.927 0.000 0.000 4800 Depolar: 0.744 0.000 0.000 4801 X Y Z X Y Z X Y Z 4802 C 0.004 -0.108 -0.000 0.000 -0.005 0.000 -0.000 -0.000 -0.100 4803 C -0.245 -0.258 0.000 -0.132 -0.074 0.000 -0.000 -0.000 -0.016 4804 C -0.324 0.160 -0.000 -0.127 -0.026 0.000 -0.000 -0.000 -0.013 4805 C -0.004 0.108 0.000 0.000 -0.005 0.000 0.000 -0.000 -0.100 4806 C 0.245 0.258 -0.000 -0.132 -0.074 0.000 -0.000 -0.000 -0.016 4807 C 0.324 -0.160 0.000 -0.127 -0.026 0.000 -0.000 -0.000 -0.013 4808 H -0.127 -0.299 0.000 -0.211 -0.048 -0.000 -0.000 -0.000 0.301 4809 H -0.235 0.237 -0.000 -0.179 -0.078 -0.000 -0.000 -0.000 0.296 4810 H 0.127 0.299 -0.000 -0.211 -0.048 -0.000 -0.000 -0.000 0.301 4811 H 0.235 -0.237 0.000 -0.179 -0.078 -0.000 -0.000 -0.000 0.296 4812 C 0.011 0.038 -0.000 0.203 0.136 -0.000 0.000 0.000 0.125 4813 C -0.005 0.039 -0.000 0.081 -0.005 0.000 0.000 -0.000 -0.016 4814 H -0.008 0.043 0.000 0.205 0.142 0.000 0.000 0.000 -0.207 4815 H 0.005 -0.013 0.000 0.161 -0.377 0.000 0.000 -0.000 -0.424 4816 H -0.080 0.054 0.000 -0.271 0.075 -0.000 -0.000 0.000 0.269 4817 C -0.011 -0.038 0.000 0.203 0.136 -0.000 0.000 0.000 0.125 4818 C 0.005 -0.039 0.000 0.081 -0.005 0.000 0.000 -0.000 -0.016 4819 H 0.008 -0.043 -0.000 0.205 0.142 0.000 0.000 0.000 -0.207 4820 H -0.005 0.013 0.000 0.161 -0.377 0.000 0.000 -0.000 -0.424 4821 H 0.080 -0.054 -0.000 -0.271 0.075 -0.000 -0.000 0.000 0.269 4822 TransDip 0.000 -0.000 0.000 0.060 -0.001 -0.000 0.000 -0.000 0.015 4823 4824 Mode: 16 17 18 4825 Frequency: 809.81 869.09 911.03 4826 Force Cnst: 1.3035 1.9561 0.7683 4827 Red. Mass: 3.3735 4.3955 1.5711 4828 IR Active: NO NO YES 4829 IR Intens: 0.000 0.000 26.209 4830 Raman Active: YES YES NO 4831 Raman Intens: 10.971 8.017 0.000 4832 Depolar: 0.750 0.673 0.000 4833 X Y Z X Y Z X Y Z 4834 C 0.000 -0.000 -0.263 0.130 0.026 0.000 0.000 0.000 0.109 4835 C 0.000 -0.000 0.101 0.011 -0.230 -0.000 -0.000 -0.000 -0.071 4836 C 0.000 -0.000 -0.103 0.075 -0.225 -0.000 0.000 -0.000 -0.072 4837 C -0.000 0.000 0.263 -0.130 -0.026 -0.000 -0.000 0.000 0.109 4838 C -0.000 0.000 -0.101 -0.011 0.230 0.000 -0.000 0.000 -0.071 4839 C -0.000 0.000 0.103 -0.075 0.225 0.000 0.000 0.000 -0.072 4840 H 0.000 -0.000 0.265 -0.206 -0.171 0.000 -0.000 0.000 0.481 4841 H 0.000 -0.000 -0.253 0.213 -0.120 0.000 0.000 0.000 0.463 4842 H 0.000 0.000 -0.265 0.206 0.171 -0.000 -0.000 0.000 0.481 4843 H -0.000 0.000 0.253 -0.213 0.120 -0.000 -0.000 0.000 0.463 4844 C -0.000 -0.000 -0.132 0.125 0.081 0.000 -0.000 -0.000 -0.058 4845 C 0.000 0.000 0.017 0.068 -0.004 -0.000 0.000 0.000 0.004 4846 H -0.000 0.000 0.195 0.123 0.089 -0.000 -0.000 0.000 0.032 4847 H 0.000 -0.000 0.411 0.142 -0.349 -0.000 0.000 -0.000 0.147 4848 H 0.000 -0.000 -0.227 -0.213 0.062 0.000 -0.000 0.000 -0.077 4849 C -0.000 0.000 0.132 -0.125 -0.081 -0.000 -0.000 -0.000 -0.058 4850 C -0.000 0.000 -0.017 -0.068 0.004 0.000 -0.000 -0.000 0.004 4851 H 0.000 -0.000 -0.195 -0.123 -0.089 -0.000 -0.000 -0.000 0.032 4852 H -0.000 0.000 -0.411 -0.142 0.349 0.000 -0.000 0.000 0.147 4853 H 0.000 0.000 0.227 0.213 -0.062 -0.000 0.000 -0.000 -0.077 4854 TransDip 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.164 4855 4856 Mode: 19 20 21 4857 Frequency: 920.91 1013.63 1013.70 4858 Force Cnst: 0.6265 0.8161 0.8106 4859 Red. Mass: 1.2537 1.3481 1.3388 4860 IR Active: NO NO YES 4861 IR Intens: 0.000 0.000 35.575 4862 Raman Active: YES YES NO 4863 Raman Intens: 5.068 1.105 0.000 4864 Depolar: 0.750 0.750 0.000 4865 X Y Z X Y Z X Y Z 4866 C 0.000 0.000 0.001 0.000 0.000 -0.004 -0.000 -0.000 -0.003 4867 C 0.000 -0.000 0.074 -0.000 -0.000 0.005 0.000 0.000 -0.003 4868 C 0.000 -0.000 0.076 0.000 -0.000 -0.000 0.000 0.000 0.004 4869 C -0.000 -0.000 -0.001 0.000 0.000 0.004 -0.000 -0.000 -0.003 4870 C -0.000 0.000 -0.074 -0.000 0.000 -0.005 0.000 0.000 -0.003 4871 C -0.000 0.000 -0.076 -0.000 0.000 0.000 0.000 -0.000 0.004 4872 H -0.000 -0.000 -0.502 -0.000 -0.000 -0.020 0.000 0.000 0.021 4873 H 0.000 -0.000 -0.486 -0.000 -0.000 0.005 0.000 0.000 -0.022 4874 H 0.000 0.000 0.502 -0.000 0.000 0.020 0.000 0.000 0.021 4875 H -0.000 0.000 0.486 -0.000 0.000 -0.005 0.000 -0.000 -0.022 4876 C 0.000 0.000 -0.002 0.000 0.000 -0.039 -0.000 -0.000 0.038 4877 C 0.000 -0.000 -0.002 -0.000 -0.000 0.118 0.000 0.000 -0.116 4878 H 0.000 0.000 0.011 0.000 0.000 0.032 -0.000 -0.000 -0.033 4879 H 0.000 -0.000 0.024 -0.000 0.000 -0.510 0.000 -0.000 0.511 4880 H -0.000 0.000 -0.004 0.000 -0.000 -0.472 -0.000 0.000 0.471 4881 C -0.000 -0.000 0.002 -0.000 -0.000 0.039 -0.000 -0.000 0.038 4882 C -0.000 -0.000 0.002 -0.000 -0.000 -0.118 0.000 0.000 -0.116 4883 H -0.000 -0.000 -0.011 0.000 -0.000 -0.032 -0.000 -0.000 -0.033 4884 H -0.000 0.000 -0.024 -0.000 0.000 0.510 0.000 -0.000 0.511 4885 H 0.000 -0.000 0.004 0.000 0.000 0.472 -0.000 0.000 0.471 4886 TransDip -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.191 4887 4888 Mode: 22 23 24 4889 Frequency: 1038.83 1057.77 1089.97 4890 Force Cnst: 0.7870 0.8697 1.4032 4891 Red. Mass: 1.2378 1.3193 2.0047 4892 IR Active: NO YES YES 4893 IR Intens: 0.000 0.016 9.388 4894 Raman Active: YES NO NO 4895 Raman Intens: 4.017 0.000 0.000 4896 Depolar: 0.750 0.000 0.000 4897 X Y Z X Y Z X Y Z 4898 C 0.000 -0.000 -0.017 0.000 0.000 0.001 -0.071 -0.039 -0.000 4899 C 0.000 -0.000 0.070 0.000 0.000 0.083 0.020 0.146 -0.000 4900 C -0.000 0.000 -0.073 0.000 -0.000 -0.085 0.042 -0.081 0.000 4901 C 0.000 -0.000 0.017 -0.000 -0.000 0.001 -0.071 -0.039 -0.000 4902 C 0.000 -0.000 -0.070 -0.000 0.000 0.083 0.020 0.146 -0.000 4903 C -0.000 0.000 0.073 0.000 -0.000 -0.085 0.042 -0.081 0.000 4904 H 0.000 -0.000 -0.487 0.000 0.000 -0.487 -0.029 0.171 0.000 4905 H -0.000 0.000 0.497 -0.000 0.000 0.497 -0.077 -0.187 0.000 4906 H 0.000 -0.000 0.487 -0.000 -0.000 -0.487 -0.029 0.171 0.000 4907 H 0.000 0.000 -0.497 -0.000 -0.000 0.497 -0.077 -0.187 0.000 4908 C -0.000 -0.000 -0.007 -0.000 -0.000 0.004 -0.020 -0.038 -0.000 4909 C 0.000 0.000 -0.002 0.000 0.000 -0.005 0.077 0.033 0.000 4910 H -0.000 -0.000 -0.044 -0.000 0.000 -0.028 -0.309 0.030 0.000 4911 H 0.000 0.000 0.053 0.000 -0.000 0.027 0.165 -0.390 -0.000 4912 H -0.000 0.000 -0.024 -0.000 0.000 0.012 -0.306 0.119 0.000 4913 C -0.000 -0.000 0.007 -0.000 0.000 0.004 -0.020 -0.038 -0.000 4914 C 0.000 0.000 0.002 -0.000 -0.000 -0.005 0.077 0.033 0.000 4915 H -0.000 0.000 0.044 0.000 -0.000 -0.028 -0.309 0.030 0.000 4916 H 0.000 -0.000 -0.053 -0.000 0.000 0.027 0.165 -0.390 -0.000 4917 H -0.000 0.000 0.024 0.000 -0.000 0.012 -0.306 0.119 0.000 4918 TransDip 0.000 0.000 -0.000 -0.000 -0.000 0.004 -0.098 -0.003 0.000 4919 4920 Mode: 25 26 27 4921 Frequency: 1102.04 1102.22 1106.67 4922 Force Cnst: 0.7732 0.7742 1.3040 4923 Red. Mass: 1.0806 1.0816 1.8072 4924 IR Active: YES NO YES 4925 IR Intens: 15.182 0.000 1.993 4926 Raman Active: NO YES NO 4927 Raman Intens: 0.000 1.166 0.000 4928 Depolar: 0.000 0.750 0.000 4929 X Y Z X Y Z X Y Z 4930 C 0.000 -0.000 -0.002 -0.000 -0.000 -0.003 0.022 -0.024 0.000 4931 C 0.000 -0.000 0.000 -0.000 -0.000 -0.003 0.027 -0.085 -0.000 4932 C -0.000 0.000 -0.000 0.000 -0.000 0.001 -0.053 0.136 0.000 4933 C 0.000 -0.000 -0.002 0.000 0.000 0.003 0.022 -0.024 0.000 4934 C 0.000 -0.000 0.000 0.000 0.000 0.003 0.027 -0.085 0.000 4935 C -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.053 0.136 -0.000 4936 H 0.000 -0.000 -0.013 -0.000 -0.000 0.035 0.324 -0.186 0.000 4937 H 0.000 0.000 0.028 -0.000 -0.000 -0.042 0.042 0.234 -0.000 4938 H 0.000 -0.000 -0.013 0.000 0.000 -0.035 0.324 -0.186 0.000 4939 H 0.000 0.000 0.028 0.000 0.000 0.042 0.042 0.234 -0.000 4940 C -0.000 -0.000 -0.057 0.000 0.000 0.058 -0.033 -0.045 0.000 4941 C 0.000 0.000 0.001 -0.000 -0.000 -0.002 0.047 0.027 0.000 4942 H -0.000 0.000 0.560 0.000 -0.000 -0.560 -0.345 0.025 -0.000 4943 H 0.000 -0.000 -0.235 -0.000 0.000 0.233 0.107 -0.269 0.000 4944 H -0.000 0.000 0.356 0.000 -0.000 -0.354 -0.237 0.091 -0.000 4945 C -0.000 -0.000 -0.057 -0.000 -0.000 -0.058 -0.033 -0.045 0.000 4946 C 0.000 0.000 0.001 0.000 0.000 0.002 0.047 0.027 -0.000 4947 H -0.000 0.000 0.560 -0.000 0.000 0.560 -0.345 0.025 -0.000 4948 H 0.000 -0.000 -0.235 0.000 -0.000 -0.233 0.107 -0.269 0.000 4949 H -0.000 0.000 0.356 -0.000 0.000 0.354 -0.237 0.091 -0.000 4950 TransDip -0.000 -0.000 0.125 0.000 0.000 0.000 -0.043 -0.015 -0.000 4951 4952 Mode: 28 29 30 4953 Frequency: 1107.76 1235.95 1271.17 4954 Force Cnst: 1.0226 1.1602 2.2252 4955 Red. Mass: 1.4143 1.2891 2.3373 4956 IR Active: NO YES NO 4957 IR Intens: 0.000 1.152 0.000 4958 Raman Active: YES NO YES 4959 Raman Intens: 12.490 0.000 208.975 4960 Depolar: 0.461 0.000 0.239 4961 X Y Z X Y Z X Y Z 4962 C -0.047 -0.016 0.000 0.015 -0.027 0.000 0.192 0.025 -0.000 4963 C -0.033 -0.027 0.000 0.055 0.044 -0.000 0.023 0.095 -0.000 4964 C 0.020 -0.048 -0.000 -0.079 -0.004 0.000 -0.063 0.065 0.000 4965 C 0.047 0.016 -0.000 0.015 -0.027 0.000 -0.192 -0.025 0.000 4966 C 0.033 0.027 -0.000 0.055 0.044 0.000 -0.023 -0.095 -0.000 4967 C -0.020 0.048 -0.000 -0.079 -0.004 -0.000 0.063 -0.065 0.000 4968 H -0.087 -0.014 -0.000 0.442 -0.075 0.000 -0.405 0.258 -0.000 4969 H -0.006 -0.081 0.000 -0.416 -0.296 0.000 0.163 0.288 -0.000 4970 H 0.087 0.014 0.000 0.442 -0.075 0.000 0.405 -0.258 0.000 4971 H 0.006 0.081 -0.000 -0.416 -0.296 0.000 -0.163 -0.288 -0.000 4972 C 0.031 0.051 -0.000 0.015 0.012 -0.000 0.052 0.048 -0.000 4973 C -0.082 -0.034 -0.000 -0.014 -0.003 -0.000 0.006 -0.011 0.000 4974 H 0.386 -0.031 0.000 0.082 -0.003 0.000 0.300 0.000 0.000 4975 H -0.175 0.411 -0.000 -0.041 0.123 0.000 0.007 0.003 -0.000 4976 H 0.320 -0.124 0.000 0.038 -0.015 0.000 0.093 -0.034 0.000 4977 C -0.031 -0.051 0.000 0.015 0.012 -0.000 -0.052 -0.048 0.000 4978 C 0.082 0.034 -0.000 -0.014 -0.003 -0.000 -0.006 0.011 -0.000 4979 H -0.386 0.031 -0.000 0.082 -0.003 0.000 -0.300 -0.000 -0.000 4980 H 0.175 -0.411 0.000 -0.041 0.123 -0.000 -0.007 -0.003 0.000 4981 H -0.320 0.124 -0.000 0.038 -0.015 0.000 -0.093 0.034 -0.000 4982 TransDip 0.000 0.000 0.000 0.024 -0.024 0.000 -0.000 -0.000 -0.000 4983 4984 Mode: 31 32 33 4985 Frequency: 1272.21 1301.22 1391.33 4986 Force Cnst: 1.8412 1.4158 1.6417 4987 Red. Mass: 1.9307 1.4192 1.4394 4988 IR Active: YES NO YES 4989 IR Intens: 0.130 0.000 17.771 4990 Raman Active: NO YES NO 4991 Raman Intens: 0.000 17.011 0.000 4992 Depolar: 0.000 0.544 0.000 4993 X Y Z X Y Z X Y Z 4994 C 0.191 0.018 0.000 -0.082 -0.019 -0.000 0.018 0.044 0.000 4995 C -0.020 -0.003 -0.000 -0.061 -0.021 0.000 0.021 -0.028 -0.000 4996 C -0.029 0.022 0.000 0.079 0.021 -0.000 -0.014 -0.014 0.000 4997 C 0.191 0.018 -0.000 0.082 0.019 -0.000 0.018 0.044 -0.000 4998 C -0.020 -0.003 0.000 0.061 0.021 0.000 0.021 -0.028 -0.000 4999 C -0.029 0.022 0.000 -0.079 -0.021 -0.000 -0.014 -0.014 0.000 5000 H -0.437 0.143 -0.000 -0.473 0.105 -0.000 -0.049 -0.008 0.000 5001 H -0.308 -0.231 0.000 0.370 0.271 -0.000 -0.035 -0.035 0.000 5002 H -0.437 0.143 -0.000 0.473 -0.105 0.000 -0.049 -0.008 -0.000 5003 H -0.308 -0.231 0.000 -0.370 -0.271 0.000 -0.035 -0.035 -0.000 5004 C -0.038 -0.041 0.000 -0.019 -0.018 0.000 -0.058 -0.071 -0.000 5005 C -0.009 0.004 -0.000 -0.008 0.001 0.000 0.014 0.084 0.000 5006 H -0.300 0.011 -0.000 -0.184 0.017 -0.000 0.554 -0.223 0.000 5007 H -0.022 0.050 0.000 -0.002 -0.039 -0.000 0.042 -0.090 -0.000 5008 H -0.068 0.019 0.000 -0.016 0.004 -0.000 -0.286 0.165 0.000 5009 C -0.038 -0.041 0.000 0.019 0.018 -0.000 -0.058 -0.071 -0.000 5010 C -0.009 0.004 -0.000 0.008 -0.001 0.000 0.014 0.084 0.000 5011 H -0.300 0.011 -0.000 0.184 -0.017 0.000 0.554 -0.223 0.000 5012 H -0.022 0.050 0.000 0.002 0.039 -0.000 0.042 -0.090 -0.000 5013 H -0.068 0.019 -0.000 0.016 -0.004 0.000 -0.286 0.165 0.000 5014 TransDip -0.001 -0.012 -0.000 0.000 -0.000 -0.000 -0.134 -0.016 0.000 5015 5016 Mode: 34 35 36 5017 Frequency: 1391.90 1437.49 1458.95 5018 Force Cnst: 1.5716 1.5205 7.8210 5019 Red. Mass: 1.3769 1.2489 6.2364 5020 IR Active: NO NO YES 5021 IR Intens: 0.000 0.000 0.076 5022 Raman Active: YES YES NO 5023 Raman Intens: 24.356 5.249 0.000 5024 Depolar: 0.737 0.139 0.000 5025 X Y Z X Y Z X Y Z 5026 C -0.020 -0.036 0.000 -0.016 0.083 -0.000 -0.055 0.291 0.000 5027 C -0.002 -0.003 0.000 -0.040 0.012 0.000 0.256 -0.096 -0.000 5028 C 0.021 0.002 0.000 -0.020 -0.022 0.000 -0.197 -0.182 0.000 5029 C 0.020 0.036 -0.000 0.016 -0.083 0.000 -0.055 0.291 -0.000 5030 C 0.002 0.003 -0.000 0.040 -0.012 0.000 0.256 -0.096 0.000 5031 C -0.021 -0.002 -0.000 0.020 0.022 0.000 -0.197 -0.182 -0.000 5032 H -0.162 0.051 -0.000 0.393 -0.134 0.000 -0.176 0.045 -0.000 5033 H -0.099 -0.108 0.000 0.384 0.340 -0.000 0.120 0.096 0.000 5034 H 0.162 -0.051 0.000 -0.393 0.134 -0.000 -0.176 0.045 -0.000 5035 H 0.099 0.108 -0.000 -0.384 -0.340 -0.000 0.120 0.096 -0.000 5036 C -0.056 -0.069 -0.000 -0.001 -0.011 -0.000 -0.023 0.023 0.000 5037 C 0.014 0.080 0.000 -0.015 0.028 0.000 0.031 -0.036 0.000 5038 H 0.526 -0.214 0.000 0.209 -0.064 0.000 -0.350 0.108 -0.000 5039 H 0.039 -0.077 -0.000 -0.010 -0.018 -0.000 0.068 -0.164 0.000 5040 H -0.278 0.159 0.000 -0.059 0.044 0.000 0.182 -0.083 -0.000 5041 C 0.056 0.069 0.000 0.001 0.011 0.000 -0.023 0.023 0.000 5042 C -0.014 -0.080 0.000 0.015 -0.028 -0.000 0.031 -0.036 0.000 5043 H -0.526 0.214 -0.000 -0.209 0.064 -0.000 -0.350 0.108 -0.000 5044 H -0.039 0.077 0.000 0.010 0.018 0.000 0.068 -0.164 0.000 5045 H 0.278 -0.159 -0.000 0.059 -0.044 -0.000 0.182 -0.083 -0.000 5046 TransDip -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.001 -0.009 -0.000 5047 5048 Mode: 37 38 39 5049 Frequency: 1544.35 1575.34 1591.41 5050 Force Cnst: 3.2699 1.8016 2.0677 5051 Red. Mass: 2.3270 1.2321 1.3857 5052 IR Active: YES NO YES 5053 IR Intens: 21.619 0.000 1.135 5054 Raman Active: NO YES NO 5055 Raman Intens: 0.000 205.509 0.000 5056 Depolar: 0.000 0.331 0.000 5057 X Y Z X Y Z X Y Z 5058 C -0.005 0.143 -0.000 0.017 0.018 -0.000 -0.038 0.072 -0.000 5059 C -0.112 -0.064 0.000 0.014 -0.008 0.000 -0.027 -0.028 0.000 5060 C 0.127 -0.007 -0.000 0.005 0.014 -0.000 0.044 -0.015 -0.000 5061 C -0.005 0.143 -0.000 -0.017 -0.018 -0.000 -0.038 0.072 -0.000 5062 C -0.112 -0.064 0.000 -0.014 0.008 -0.000 -0.027 -0.028 0.000 5063 C 0.127 -0.007 0.000 -0.005 -0.014 -0.000 0.044 -0.015 0.000 5064 H 0.260 -0.212 -0.000 -0.022 0.002 -0.000 0.079 -0.073 0.000 5065 H -0.215 -0.341 0.000 0.002 0.015 -0.000 -0.016 -0.080 -0.000 5066 H 0.260 -0.212 0.000 0.022 -0.002 0.000 0.079 -0.073 0.000 5067 H -0.215 -0.341 -0.000 -0.002 -0.015 -0.000 -0.016 -0.080 -0.000 5068 C -0.071 0.020 -0.000 0.083 -0.047 0.000 0.067 -0.045 0.000 5069 C 0.033 -0.016 0.000 -0.007 -0.007 -0.000 0.010 -0.019 -0.000 5070 H -0.039 0.021 0.000 -0.133 -0.005 -0.000 -0.184 0.007 -0.000 5071 H 0.103 -0.295 -0.000 -0.123 0.486 0.000 -0.100 0.457 0.000 5072 H 0.243 -0.078 0.000 -0.454 0.115 -0.000 -0.448 0.104 -0.000 5073 C -0.071 0.020 -0.000 -0.083 0.047 -0.000 0.067 -0.045 0.000 5074 C 0.033 -0.016 0.000 0.007 0.007 0.000 0.010 -0.019 -0.000 5075 H -0.039 0.021 0.000 0.133 0.005 0.000 -0.184 0.007 -0.000 5076 H 0.103 -0.295 -0.000 0.123 -0.486 -0.000 -0.100 0.457 0.000 5077 H 0.243 -0.078 0.000 0.454 -0.115 0.000 -0.448 0.104 -0.000 5078 TransDip -0.007 -0.149 -0.000 -0.000 -0.000 -0.000 -0.031 0.013 0.000 5079 5080 Mode: 40 41 42 5081 Frequency: 1674.00 1785.84 1793.60 5082 Force Cnst: 4.1103 10.4516 11.9900 5083 Red. Mass: 2.4895 5.5622 6.3259 5084 IR Active: YES NO NO 5085 IR Intens: 19.660 0.000 0.000 5086 Raman Active: NO YES YES 5087 Raman Intens: 0.000 587.498 17.456 5088 Depolar: 0.000 0.408 0.410 5089 X Y Z X Y Z X Y Z 5090 C 0.146 0.037 0.000 -0.145 -0.128 0.000 0.125 -0.310 0.000 5091 C -0.120 0.089 -0.000 0.230 0.026 -0.000 -0.250 0.178 -0.000 5092 C -0.068 -0.131 0.000 -0.260 -0.196 0.000 0.046 -0.152 -0.000 5093 C 0.146 0.037 -0.000 0.145 0.128 -0.000 -0.125 0.310 -0.000 5094 C -0.120 0.089 -0.000 -0.230 -0.026 0.000 0.250 -0.178 0.000 5095 C -0.068 -0.131 0.000 0.260 0.196 -0.000 -0.046 0.152 -0.000 5096 H 0.438 -0.081 0.000 -0.184 0.188 0.000 0.355 0.001 0.000 5097 H 0.401 0.265 0.000 0.291 0.303 0.000 0.210 -0.049 -0.000 5098 H 0.438 -0.081 0.000 0.184 -0.188 -0.000 -0.355 -0.001 -0.000 5099 H 0.401 0.265 -0.000 -0.291 -0.303 0.000 -0.210 0.049 0.000 5100 C -0.012 -0.018 0.000 -0.060 0.029 0.000 -0.045 0.019 -0.000 5101 C -0.010 0.008 -0.000 0.053 -0.049 -0.000 0.069 -0.059 0.000 5102 H -0.047 -0.014 0.000 -0.001 0.026 0.000 -0.095 0.044 -0.000 5103 H -0.013 0.000 -0.000 0.026 0.127 -0.000 0.036 0.160 0.000 5104 H -0.032 0.018 0.000 -0.171 -0.004 0.000 -0.219 0.003 -0.000 5105 C -0.012 -0.018 0.000 0.060 -0.029 0.000 0.045 -0.019 -0.000 5106 C -0.010 0.008 -0.000 -0.053 0.049 0.000 -0.069 0.059 -0.000 5107 H -0.047 -0.014 -0.000 0.001 -0.026 0.000 0.095 -0.044 0.000 5108 H -0.013 0.000 0.000 -0.026 -0.127 -0.000 -0.036 -0.160 -0.000 5109 H -0.032 0.018 -0.000 0.171 0.004 0.000 0.219 -0.003 -0.000 5110 TransDip 0.141 0.018 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 5111 5112 Mode: 43 44 45 5113 Frequency: 1871.81 1876.22 3388.61 5114 Force Cnst: 8.6145 9.3113 7.2172 5115 Red. Mass: 4.1731 4.4895 1.0668 5116 IR Active: YES NO YES 5117 IR Intens: 2.603 0.000 64.292 5118 Raman Active: NO YES NO 5119 Raman Intens: 0.000 254.334 0.000 5120 Depolar: 0.000 0.262 0.000 5121 X Y Z X Y Z X Y Z 5122 C -0.027 0.037 -0.000 0.014 -0.104 0.000 0.000 0.000 0.000 5123 C -0.013 -0.010 0.000 0.020 0.039 -0.000 -0.000 0.001 -0.000 5124 C 0.014 -0.004 -0.000 -0.048 -0.071 0.000 0.001 -0.001 0.000 5125 C -0.027 0.037 0.000 -0.014 0.104 -0.000 0.000 0.000 -0.000 5126 C -0.013 -0.010 -0.000 -0.020 -0.039 0.000 -0.000 0.001 -0.000 5127 C 0.014 -0.004 -0.000 0.048 0.071 -0.000 0.001 -0.001 0.000 5128 H 0.021 -0.026 -0.000 0.013 0.052 0.000 -0.002 -0.008 0.000 5129 H -0.035 -0.060 -0.000 0.052 0.006 0.000 -0.009 0.013 0.000 5130 H 0.021 -0.026 0.000 -0.013 -0.052 -0.000 -0.002 -0.008 0.000 5131 H -0.035 -0.060 0.000 -0.052 -0.006 0.000 -0.009 0.013 -0.000 5132 C 0.210 -0.169 0.000 0.206 -0.172 0.000 0.007 0.005 -0.000 5133 C -0.186 0.185 -0.000 -0.181 0.182 -0.000 -0.036 0.036 -0.000 5134 H -0.222 -0.121 -0.000 -0.244 -0.119 -0.000 -0.026 -0.118 0.000 5135 H -0.128 -0.334 -0.000 -0.126 -0.322 -0.000 0.479 0.105 -0.000 5136 H 0.387 0.094 -0.000 0.365 0.098 0.000 -0.120 -0.477 0.000 5137 C 0.210 -0.169 0.000 -0.206 0.172 -0.000 0.007 0.005 0.000 5138 C -0.186 0.185 -0.000 0.181 -0.182 0.000 -0.036 0.036 -0.000 5139 H -0.222 -0.121 -0.000 0.244 0.119 0.000 -0.026 -0.118 0.000 5140 H -0.128 -0.334 -0.000 0.126 0.322 0.000 0.479 0.105 0.000 5141 H 0.387 0.094 -0.000 -0.365 -0.098 0.000 -0.120 -0.477 0.000 5142 TransDip 0.020 -0.048 -0.000 0.000 -0.000 -0.000 0.244 -0.080 0.000 5143 5144 Mode: 46 47 48 5145 Frequency: 3389.07 3444.31 3448.27 5146 Force Cnst: 7.2190 7.6275 7.6440 5147 Red. Mass: 1.0668 1.0913 1.0911 5148 IR Active: NO YES NO 5149 IR Intens: 0.000 0.758 0.000 5150 Raman Active: YES NO YES 5151 Raman Intens: 82.640 0.000 57.098 5152 Depolar: 0.180 0.000 0.730 5153 X Y Z X Y Z X Y Z 5154 C -0.000 -0.000 0.000 -0.002 -0.000 -0.000 0.001 -0.004 -0.000 5155 C 0.000 -0.000 -0.000 -0.012 -0.044 0.000 0.012 0.044 -0.000 5156 C 0.001 -0.001 0.000 -0.026 0.033 -0.000 0.026 -0.032 0.000 5157 C 0.000 0.000 0.000 -0.002 -0.000 0.000 -0.001 0.004 0.000 5158 C -0.000 0.000 -0.000 -0.012 -0.044 0.000 -0.012 -0.044 0.000 5159 C -0.001 0.001 0.000 -0.026 0.033 -0.000 -0.026 0.032 -0.000 5160 H -0.000 -0.000 0.000 0.162 0.488 -0.000 -0.163 -0.490 0.000 5161 H -0.006 0.010 -0.000 0.320 -0.359 0.000 -0.319 0.357 -0.000 5162 H 0.000 0.000 -0.000 0.162 0.488 -0.000 0.163 0.490 -0.000 5163 H 0.006 -0.010 -0.000 0.320 -0.359 0.000 0.319 -0.357 0.000 5164 C 0.007 0.005 -0.000 -0.000 -0.001 -0.000 -0.000 -0.002 0.000 5165 C -0.036 0.036 -0.000 -0.001 0.001 -0.000 0.001 0.001 -0.000 5166 H -0.026 -0.116 0.000 0.004 0.011 -0.000 0.005 0.020 -0.000 5167 H 0.479 0.105 0.000 0.015 0.003 0.000 -0.008 -0.002 0.000 5168 H -0.120 -0.477 0.000 -0.004 -0.012 0.000 0.001 -0.001 -0.000 5169 C -0.007 -0.005 0.000 -0.000 -0.001 -0.000 0.000 0.002 -0.000 5170 C 0.036 -0.036 0.000 -0.001 0.001 0.000 -0.001 -0.001 -0.000 5171 H 0.026 0.116 -0.000 0.004 0.011 0.000 -0.005 -0.020 0.000 5172 H -0.479 -0.105 -0.000 0.015 0.003 0.000 0.008 0.002 0.000 5173 H 0.120 0.477 -0.000 -0.004 -0.012 0.000 -0.001 0.001 -0.000 5174 TransDip 0.000 -0.000 -0.000 0.025 0.012 -0.000 -0.000 0.000 0.000 5175 5176 Mode: 49 50 51 5177 Frequency: 3461.37 3463.95 3467.18 5178 Force Cnst: 7.7673 7.7830 7.8009 5179 Red. Mass: 1.1003 1.1009 1.1014 5180 IR Active: YES NO YES 5181 IR Intens: 7.412 0.000 7.301 5182 Raman Active: NO YES NO 5183 Raman Intens: 0.000 142.443 0.000 5184 Depolar: 0.000 0.185 0.000 5185 X Y Z X Y Z X Y Z 5186 C -0.001 0.005 -0.000 -0.003 -0.000 0.000 0.001 0.000 0.000 5187 C -0.016 -0.041 0.000 -0.016 -0.041 0.000 0.001 0.003 -0.000 5188 C 0.033 -0.034 0.000 0.032 -0.034 0.000 -0.001 0.001 -0.000 5189 C -0.001 0.005 -0.000 0.003 0.000 -0.000 0.001 0.000 -0.000 5190 C -0.016 -0.041 0.000 0.016 0.041 -0.000 0.001 0.003 -0.000 5191 C 0.033 -0.034 0.000 -0.032 0.034 -0.000 -0.001 0.001 0.000 5192 H 0.153 0.455 -0.000 0.148 0.443 -0.000 -0.012 -0.032 0.000 5193 H -0.344 0.383 -0.000 -0.341 0.381 -0.000 0.011 -0.012 0.000 5194 H 0.153 0.455 -0.000 -0.148 -0.443 0.000 -0.012 -0.032 0.000 5195 H -0.344 0.383 -0.000 0.341 -0.381 0.000 0.011 -0.012 0.000 5196 C -0.000 -0.003 0.000 0.002 0.011 -0.000 -0.009 -0.062 0.000 5197 C 0.000 0.001 0.000 0.002 -0.003 0.000 -0.004 0.016 -0.000 5198 H 0.008 0.034 -0.000 -0.030 -0.119 0.000 0.156 0.671 -0.000 5199 H -0.005 -0.001 0.000 -0.014 -0.003 0.000 0.022 0.005 -0.000 5200 H 0.000 -0.004 0.000 0.008 0.026 -0.000 -0.035 -0.132 0.000 5201 C -0.000 -0.003 0.000 -0.002 -0.011 0.000 -0.009 -0.062 0.000 5202 C 0.000 0.001 0.000 -0.002 0.003 -0.000 -0.004 0.016 -0.000 5203 H 0.008 0.034 0.000 0.030 0.119 -0.000 0.156 0.671 -0.000 5204 H -0.005 -0.001 -0.000 0.014 0.003 0.000 0.022 0.005 -0.000 5205 H 0.000 -0.004 0.000 -0.008 -0.026 0.000 -0.035 -0.132 0.000 5206 TransDip -0.030 0.082 -0.000 0.000 0.000 -0.000 -0.079 0.035 0.000 5207 5208 Mode: 52 53 54 5209 Frequency: 3467.35 3524.86 3524.89 5210 Force Cnst: 7.8036 8.1665 8.1673 5211 Red. Mass: 1.1017 1.1156 1.1157 5212 IR Active: NO YES NO 5213 IR Intens: 0.000 0.273 0.000 5214 Raman Active: YES NO YES 5215 Raman Intens: 59.209 0.000 123.730 5216 Depolar: 0.388 0.000 0.548 5217 X Y Z X Y Z X Y Z 5218 C -0.002 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 5219 C -0.003 -0.009 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 5220 C 0.006 -0.005 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 5221 C 0.002 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 5222 C 0.003 0.009 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 5223 C -0.006 0.005 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 5224 H 0.033 0.095 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.000 5225 H -0.052 0.058 -0.000 -0.004 0.003 -0.000 0.005 -0.005 0.000 5226 H -0.033 -0.095 0.000 -0.000 -0.001 0.000 0.000 0.001 -0.000 5227 H 0.052 -0.058 0.000 -0.004 0.003 0.000 -0.005 0.005 -0.000 5228 C -0.009 -0.061 0.000 -0.001 -0.008 0.000 0.001 0.008 -0.000 5229 C -0.004 0.016 -0.000 -0.051 -0.047 0.000 0.051 0.047 -0.000 5230 H 0.153 0.662 -0.000 0.016 0.079 -0.000 -0.016 -0.079 0.000 5231 H 0.019 0.005 -0.000 0.494 0.100 0.000 -0.494 -0.100 -0.000 5232 H -0.034 -0.129 0.000 0.112 0.471 -0.000 -0.112 -0.471 0.000 5233 C 0.009 0.061 -0.000 -0.001 -0.008 0.000 -0.001 -0.008 0.000 5234 C 0.004 -0.016 0.000 -0.051 -0.047 0.000 -0.051 -0.047 0.000 5235 H -0.153 -0.662 0.000 0.016 0.079 -0.000 0.016 0.079 -0.000 5236 H -0.019 -0.005 0.000 0.494 0.100 0.000 0.494 0.100 0.000 5237 H 0.034 0.129 -0.000 0.112 0.471 -0.000 0.112 0.471 -0.000 5238 TransDip -0.000 0.000 0.000 -0.017 0.002 -0.000 -0.000 0.000 0.000 5239 5240 STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM 5241 5242 This Molecule has 2 Imaginary Frequencies 5243 Zero point vibrational energy: 111.881 kcal/mol 5244 5245 Atom 1 Element C Has Mass 12.00000 5246 Atom 2 Element C Has Mass 12.00000 5247 Atom 3 Element C Has Mass 12.00000 5248 Atom 4 Element C Has Mass 12.00000 5249 Atom 5 Element C Has Mass 12.00000 5250 Atom 6 Element C Has Mass 12.00000 5251 Atom 7 Element H Has Mass 1.00783 5252 Atom 8 Element H Has Mass 1.00783 5253 Atom 9 Element H Has Mass 1.00783 5254 Atom 10 Element H Has Mass 1.00783 5255 Atom 11 Element C Has Mass 12.00000 5256 Atom 12 Element C Has Mass 12.00000 5257 Atom 13 Element H Has Mass 1.00783 5258 Atom 14 Element H Has Mass 1.00783 5259 Atom 15 Element H Has Mass 1.00783 5260 Atom 16 Element C Has Mass 12.00000 5261 Atom 17 Element C Has Mass 12.00000 5262 Atom 18 Element H Has Mass 1.00783 5263 Atom 19 Element H Has Mass 1.00783 5264 Atom 20 Element H Has Mass 1.00783 5265 Molecular Mass: 130.078300 amu 5266 Principal axes and moments of inertia in amu*Bohr^2: 5267 1 2 3 5268 Eigenvalues -- 390.97475 2553.65604 2944.63078 5269 X 0.99998 -0.00602 -0.00000 5270 Y 0.00602 0.99998 0.00000 5271 Z 0.00000 -0.00000 1.00000 5272 Rotational Symmetry Number is 2 5273 The Molecule is an Asymmetric Top 5274 Translational Enthalpy: 0.889 kcal/mol 5275 Rotational Enthalpy: 0.889 kcal/mol 5276 Vibrational Enthalpy: 114.611 kcal/mol 5277 gas constant (RT): 0.592 kcal/mol 5278 Translational Entropy: 40.502 cal/mol.K 5279 Rotational Entropy: 28.087 cal/mol.K 5280 Vibrational Entropy: 14.095 cal/mol.K 5281 5282 Total Enthalpy: 116.981 kcal/mol 5283 Total Entropy: 82.684 cal/mol.K 5284Archival summary: 52851\1\osmium\FREQ\ProcedureUnspecified\STO-3G\1010\eric\MonDec1700:03:112018MonDec1700:03:112018\0\\#,FREQ,ProcedureUnspecified,STO-3G,\\0,1\C\C,1,1.3949\H,2,1.09968,1,119.988\C,2,1.39471,1,119.999,3,-180,0\H,4,1.09966,2,120.011,1,180,0\C,4,1.39516,2,120.009,1,-0,0\C,6,1.3949,4,119.992,2,0,0\H,7,1.09968,6,119.988,4,180,0\C,7,1.39471,6,119.999,4,-0,0\H,9,1.09966,7,120.011,6,-180,0\C,1,1.54016,2,120.005,3,-0,0\H,11,1.09826,1,114.585,2,180,0\C,11,1.32592,1,122.697,2,0,0\H,13,1.09826,11,122.718,1,0,0\H,13,1.09827,11,122.716,1,180,0\C,6,1.54016,4,120.002,2,-180,0\H,16,1.09826,6,114.585,4,0,0\C,16,1.32592,6,122.697,4,-180,0\H,18,1.09826,16,122.718,6,-0,0\H,18,1.09827,16,122.716,6,-180,0\\\@ 5286 5287 Total job time: 178.75s(wall), 178.32s(cpu) 5288 Mon Dec 17 00:03:11 2018 5289 5290 ************************************************************* 5291 * * 5292 * Thank you very much for using Q-Chem. Have a nice day. * 5293 * * 5294 ************************************************************* 5295 5296 5297