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 Sun Dec 16 23:58:19 2018 91 92Host: osmium 930 94 95 Scratch files written to /tmp/qchem/qchem4878// 96Input Ideriv = 2 97Curr. Ideriv = -1 98Max. Ideriv = 2 99 100Checking the input file for inconsistencies... ...done. 101 102-------------------------------------------------------------- 103User input: 104-------------------------------------------------------------- 105$comment 106 Divinylbenzene, geometry optimization, RB3LYP/STO-3G 107$end 108 109$rem 110 jobtype = opt 111 method = b3lyp 112 basis = sto-3g 113$end 114 115$molecule 116 0 1 117 C 0.27867948 -1.36683162 0.00000000 118 C 1.32303041 -0.44173575 0.00000000 119 C 1.04434506 0.92484978 0.00000000 120 C -0.27867948 1.36683162 0.00000000 121 C -1.32303041 0.44173575 0.00000000 122 C -1.04434506 -0.92484978 0.00000000 123 H 2.36595443 -0.79037726 0.00000000 124 H 1.86746094 1.65407997 0.00000000 125 H -2.36595443 0.79037726 0.00000000 126 H -1.86746094 -1.65407997 0.00000000 127 C -0.58659169 2.87589931 0.00000000 128 C 0.36350188 3.80076420 0.00000000 129 H -1.65647768 3.12394312 0.00000000 130 H 0.14429560 4.87693235 0.00000000 131 H 1.43338788 3.55272039 0.00000000 132 C 0.58659169 -2.87589931 0.00000000 133 C -0.36350188 -3.80076420 0.00000000 134 H 1.65647768 -3.12394312 0.00000000 135 H -0.14429560 -4.87693235 0.00000000 136 H -1.43338788 -3.55272039 0.00000000 137$end 138-------------------------------------------------------------- 139 ---------------------------------------------------------------- 140 Standard Nuclear Orientation (Angstroms) 141 I Atom X Y Z 142 ---------------------------------------------------------------- 143 1 C 1.3668132833 0.2787694006 -0.0000000000 144 2 C 0.4416487095 1.3230594681 -0.0000000000 145 3 C -0.9249184834 1.0442842137 -0.0000000000 146 4 C -1.3668132833 -0.2787694006 0.0000000000 147 5 C -0.4416487095 -1.3230594681 0.0000000000 148 6 C 0.9249184834 -1.0442842137 0.0000000000 149 7 H 0.7902216068 2.3660064222 -0.0000000000 150 8 H -1.6542028230 1.8673521173 -0.0000000000 151 9 H -0.7902216068 -2.3660064222 0.0000000000 152 10 H 1.6542028230 -1.8673521173 0.0000000000 153 11 C -2.8758607131 -0.5867808885 0.0000000000 154 12 C -3.8007881058 0.3632518344 -0.0000000000 155 13 H -3.1238341368 -1.6566831945 0.0000000000 156 14 H -4.8769418324 0.1439747559 -0.0000000000 157 15 H -3.5528146821 1.4331541504 -0.0000000000 158 16 C 2.8758607131 0.5867808885 -0.0000000000 159 17 C 3.8007881058 -0.3632518344 0.0000000000 160 18 H 3.1238341368 1.6566831945 -0.0000000000 161 19 H 4.8769418324 -0.1439747559 0.0000000000 162 20 H 3.5528146821 -1.4331541504 0.0000000000 163 ---------------------------------------------------------------- 164 Molecular Point Group C2h NOp = 4 165 Largest Abelian Subgroup C2h NOp = 4 166 Nuclear Repulsion Energy = 450.0061381957 hartrees 167 There are 35 alpha and 35 beta electrons 168 Requested basis set is STO-3G 169 There are 30 shells and 60 basis functions 170 171 Total QAlloc Memory Limit 2000 MB 172 Mega-Array Size 188 MB 173 MEM_STATIC part 192 MB 174 A cutoff of 1.0D-11 yielded 402 shell pairs 175 There are 1776 function pairs 176 Smallest overlap matrix eigenvalue = 1.71E-01 177 178 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00 179 180 Standard Electronic Orientation quadrupole field applied 181 Nucleus-field energy = 0.0000000194 hartrees 182 Guess from superposition of atomic densities 183 Warning: Energy on first SCF cycle will be non-variational 184 SAD guess density has 70.000000 electrons 185 186 ----------------------------------------------------------------------- 187 General SCF calculation program by 188 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 189 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 190 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 191 ----------------------------------------------------------------------- 192 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 193 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 194 Using SG-1 standard quadrature grid 195 A restricted SCF calculation will be 196 performed using DIIS 197 SCF converges when DIIS error is below 1.0e-08 198 --------------------------------------- 199 Cycle Energy DIIS error 200 --------------------------------------- 201 1 -381.9237708745 1.39e-01 202 2 -382.2936857006 3.10e-03 203 3 -382.2938864950 3.37e-03 204 4 -382.2996520622 1.12e-03 205 5 -382.3003056222 3.23e-04 206 6 -382.3003614591 3.18e-05 207 7 -382.3003620710 4.08e-06 208 8 -382.3003620824 8.07e-07 209 9 -382.3003620828 2.35e-07 210 10 -382.3003620828 1.01e-07 211 11 -382.3003620829 8.88e-09 Convergence criterion met 212 --------------------------------------- 213 SCF time: CPU 3.85s wall 4.00s 214 SCF energy in the final basis set = -382.3003620829 215 Total energy in the final basis set = -382.3003620829 216 217 -------------------------------------------------------------- 218 Orbital Energies (a.u.) and Symmetries 219 -------------------------------------------------------------- 220 221 Alpha MOs, Restricted 222 -- Occupied -- 223-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005 224 1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag 225 -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 226 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 227 -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 228 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 229 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 230 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 231 -0.216 -0.198 -0.160 232 2 Au 2 Bg 3 Bg 233 -- Virtual -- 234 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 235 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 236 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 237 17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 238 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 239 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 240 0.816 241 25 Bu 242 243 Beta MOs, Restricted 244 -- Occupied -- 245-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005 246 1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag 247 -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 248 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 249 -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 250 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 251 -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 252 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 253 -0.216 -0.198 -0.160 254 2 Au 2 Bg 3 Bg 255 -- Virtual -- 256 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 257 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 258 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 259 17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 260 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 261 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 262 0.816 263 25 Bu 264 -------------------------------------------------------------- 265 266 Ground-State Mulliken Net Atomic Charges 267 268 Atom Charge (a.u.) 269 ---------------------------------------- 270 1 C -0.004104 271 2 C -0.079244 272 3 C -0.077213 273 4 C -0.004104 274 5 C -0.079244 275 6 C -0.077213 276 7 H 0.078761 277 8 H 0.079722 278 9 H 0.078761 279 10 H 0.079722 280 11 C -0.075269 281 12 C -0.156380 282 13 H 0.078811 283 14 H 0.078363 284 15 H 0.076553 285 16 C -0.075269 286 17 C -0.156380 287 18 H 0.078811 288 19 H 0.078363 289 20 H 0.076553 290 ---------------------------------------- 291 Sum of atomic charges = -0.000000 292 293 ----------------------------------------------------------------- 294 Cartesian Multipole Moments 295 ----------------------------------------------------------------- 296 Charge (ESU x 10^10) 297 0.0000 298 Dipole Moment (Debye) 299 X -0.0000 Y 0.0000 Z 0.0000 300 Tot 0.0000 301 Quadrupole Moments (Debye-Ang) 302 XX -50.9644 XY -0.1107 YY -50.1432 303 XZ -0.0000 YZ -0.0000 ZZ -58.5742 304 Octopole Moments (Debye-Ang^2) 305 XXX -0.0000 XXY 0.0000 XYY -0.0000 306 YYY 0.0000 XXZ -0.0000 XYZ 0.0000 307 YYZ 0.0000 XZZ -0.0000 YZZ -0.0000 308 ZZZ 0.0000 309 Hexadecapole Moments (Debye-Ang^3) 310 XXXX -1811.1616 XXXY 0.4958 XXYY -358.4243 311 XYYY 3.4692 YYYY -329.5792 XXXZ 0.0000 312 XXYZ -0.0000 XYYZ -0.0000 YYYZ 0.0000 313 XXZZ -356.7119 XYZZ -0.0670 YYZZ -72.1347 314 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -47.5456 315 ----------------------------------------------------------------- 316 Calculating analytic gradient of the SCF energy 317 Gradient of SCF Energy 318 1 2 3 4 5 6 319 1 -0.0505528 0.0062279 -0.0013690 0.0505528 -0.0062279 0.0013690 320 2 -0.0086123 -0.0191347 -0.0196978 0.0086123 0.0191347 0.0196978 321 3 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 322 7 8 9 10 11 12 323 1 -0.0002891 -0.0033628 0.0002891 0.0033628 -0.0393800 0.0233241 324 2 0.0012182 0.0014270 -0.0012182 -0.0014270 0.0045820 -0.0131538 325 3 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 326 13 14 15 16 17 18 327 1 0.0029877 -0.0015251 0.0002365 0.0393800 -0.0233241 -0.0029877 328 2 0.0003257 0.0020082 0.0029376 -0.0045820 0.0131538 -0.0003257 329 3 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 330 19 20 331 1 0.0015251 -0.0002365 332 2 -0.0020082 -0.0029376 333 3 -0.0000000 0.0000000 334 Max gradient component = 5.055E-02 335 RMS gradient = 1.385E-02 336 Gradient time: CPU 0.89 s wall 0.89 s 337 Geometry Optimization Parameters 338 NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 339 20 130 0 0 0 0 0 0 340 341 342** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** 343 Searching for a Minimum 344 345 Optimization Cycle: 1 346 347 Coordinates (Angstroms) 348 ATOM X Y Z 349 1 C 1.3668132833 0.2787694006 0.0000000000 350 2 C 0.4416487095 1.3230594681 0.0000000000 351 3 C -0.9249184834 1.0442842137 0.0000000000 352 4 C -1.3668132833 -0.2787694006 0.0000000000 353 5 C -0.4416487095 -1.3230594681 0.0000000000 354 6 C 0.9249184834 -1.0442842137 0.0000000000 355 7 H 0.7902216068 2.3660064222 0.0000000000 356 8 H -1.6542028230 1.8673521173 0.0000000000 357 9 H -0.7902216068 -2.3660064222 0.0000000000 358 10 H 1.6542028230 -1.8673521173 0.0000000000 359 11 C -2.8758607131 -0.5867808885 0.0000000000 360 12 C -3.8007881058 0.3632518344 0.0000000000 361 13 H -3.1238341368 -1.6566831945 0.0000000000 362 14 H -4.8769418324 0.1439747559 0.0000000000 363 15 H -3.5528146821 1.4331541504 0.0000000000 364 16 C 2.8758607131 0.5867808885 0.0000000000 365 17 C 3.8007881058 -0.3632518344 0.0000000000 366 18 H 3.1238341368 1.6566831945 0.0000000000 367 19 H 4.8769418324 -0.1439747559 0.0000000000 368 20 H 3.5528146821 -1.4331541504 0.0000000000 369 Point Group: c2h Number of degrees of freedom: 19 370 371 372 Energy is -382.300362083 373 374 375 Attempting to Generate Delocalized Internal Coordinates 376 377 19 Hessian modes will be used to form the next step 378 Hessian Eigenvalues: 379 0.160000 0.160000 0.160000 0.160000 0.160000 0.220000 380 0.220000 0.240000 0.250000 0.285047 0.337175 0.337203 381 0.338745 0.338749 0.338749 0.464322 0.464765 0.465082 382 0.604808 383 384 Minimum Search - Taking Simple RFO Step 385 Searching for Lamda that Minimizes Along All modes 386 Value Taken Lamda = -0.01598619 387 Step Taken. Stepsize is 0.222214 388 389 Maximum Tolerance Cnvgd? 390 Gradient 0.041660 0.000300 NO 391 Displacement 0.154495 0.001200 NO 392 Energy change ********* 0.000001 NO 393 394 395 New Cartesian Coordinates Obtained by Inverse Iteration 396 397 Displacement from previous Coordinates is: 0.874744 398 ---------------------------------------------------------------- 399 Standard Nuclear Orientation (Angstroms) 400 I Atom X Y Z 401 ---------------------------------------------------------------- 402 1 C 1.4164145749 0.2330005737 0.0000000000 403 2 C 0.4957050959 1.3161332567 0.0000000000 404 3 C -0.8951488227 1.0906929870 0.0000000000 405 4 C -1.4164145749 -0.2330005737 0.0000000000 406 5 C -0.4957050959 -1.3161332567 0.0000000000 407 6 C 0.8951488227 -1.0906929870 0.0000000000 408 7 H 0.8794445966 2.3449591522 0.0000000000 409 8 H -1.5741576442 1.9494121853 0.0000000000 410 9 H -0.8794445966 -2.3449591522 0.0000000000 411 10 H 1.5741576442 -1.9494121853 0.0000000000 412 11 C -2.8987741524 -0.5421405999 0.0000000000 413 12 C -3.9081532037 0.3453487383 0.0000000000 414 13 H -3.1211584074 -1.6191491735 0.0000000000 415 14 H -4.9575422552 0.0269489547 0.0000000000 416 15 H -3.7503611624 1.4278436274 0.0000000000 417 16 C 2.8987741524 0.5421405999 0.0000000000 418 17 C 3.9081532037 -0.3453487383 0.0000000000 419 18 H 3.1211584074 1.6191491735 0.0000000000 420 19 H 4.9575422552 -0.0269489547 0.0000000000 421 20 H 3.7503611624 -1.4278436274 0.0000000000 422 ---------------------------------------------------------------- 423 Molecular Point Group C2h NOp = 4 424 Largest Abelian Subgroup C2h NOp = 4 425 Nuclear Repulsion Energy = 444.4027730487 hartrees 426 There are 35 alpha and 35 beta electrons 427 Applying Cartesian multipole field 428 Component Value 429 --------- ----- 430 (2,0,0) 1.00000E-11 431 (0,2,0) 2.00000E-11 432 (0,0,2) -3.00000E-10 433 Nucleus-field energy = 0.0000000200 hartrees 434 Requested basis set is STO-3G 435 There are 30 shells and 60 basis functions 436 A cutoff of 1.0D-11 yielded 396 shell pairs 437 There are 1764 function pairs 438 Smallest overlap matrix eigenvalue = 1.83E-01 439 Guess MOs from SCF MO coefficient file 440 441 ----------------------------------------------------------------------- 442 General SCF calculation program by 443 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 444 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 445 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 446 ----------------------------------------------------------------------- 447 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 448 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 449 Using SG-1 standard quadrature grid 450 A restricted SCF calculation will be 451 performed using DIIS 452 SCF converges when DIIS error is below 1.0e-08 453 --------------------------------------- 454 Cycle Energy DIIS error 455 --------------------------------------- 456 1 -382.3004890701 2.78e-03 457 2 -382.3076281588 2.50e-04 458 3 -382.3076673079 1.85e-04 459 4 -382.3076852544 4.68e-05 460 5 -382.3076862923 2.02e-05 461 6 -382.3076865339 5.30e-06 462 7 -382.3076865495 8.01e-07 463 8 -382.3076865500 1.27e-07 464 9 -382.3076865500 5.76e-08 465 10 -382.3076865500 1.69e-08 466 11 -382.3076865500 5.29e-10 Convergence criterion met 467 --------------------------------------- 468 SCF time: CPU 4.32s wall 5.00s 469 SCF energy in the final basis set = -382.3076865500 470 Total energy in the final basis set = -382.3076865500 471 472 -------------------------------------------------------------- 473 Orbital Energies (a.u.) and Symmetries 474 -------------------------------------------------------------- 475 476 Alpha MOs, Restricted 477 -- Occupied -- 478-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006 479 1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag 480 -9.993 -9.993 -0.808 -0.751 -0.717 -0.699 -0.668 -0.587 481 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 482 -0.558 -0.532 -0.511 -0.456 -0.438 -0.411 -0.397 -0.397 483 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 484 -0.374 -0.352 -0.347 -0.323 -0.310 -0.292 -0.287 -0.261 485 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 486 -0.212 -0.194 -0.155 487 2 Au 2 Bg 3 Bg 488 -- Virtual -- 489 0.039 0.088 0.111 0.180 0.270 0.326 0.339 0.372 490 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 491 0.383 0.412 0.414 0.427 0.436 0.451 0.477 0.524 492 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 493 0.547 0.575 0.594 0.620 0.635 0.678 0.717 0.776 494 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 495 0.789 496 25 Bu 497 498 Beta MOs, Restricted 499 -- Occupied -- 500-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006 501 1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag 502 -9.993 -9.993 -0.808 -0.751 -0.717 -0.699 -0.668 -0.587 503 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 504 -0.558 -0.532 -0.511 -0.456 -0.438 -0.411 -0.397 -0.397 505 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 506 -0.374 -0.352 -0.347 -0.323 -0.310 -0.292 -0.287 -0.261 507 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 508 -0.212 -0.194 -0.155 509 2 Au 2 Bg 3 Bg 510 -- Virtual -- 511 0.039 0.088 0.111 0.180 0.270 0.326 0.339 0.372 512 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 513 0.383 0.412 0.414 0.427 0.436 0.451 0.477 0.524 514 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 515 0.547 0.575 0.594 0.620 0.635 0.678 0.717 0.776 516 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 517 0.789 518 25 Bu 519 -------------------------------------------------------------- 520 521 Ground-State Mulliken Net Atomic Charges 522 523 Atom Charge (a.u.) 524 ---------------------------------------- 525 1 C -0.004155 526 2 C -0.076877 527 3 C -0.077881 528 4 C -0.004155 529 5 C -0.076877 530 6 C -0.077881 531 7 H 0.077953 532 8 H 0.079917 533 9 H 0.077953 534 10 H 0.079917 535 11 C -0.075581 536 12 C -0.156239 537 13 H 0.076860 538 14 H 0.079318 539 15 H 0.076686 540 16 C -0.075581 541 17 C -0.156239 542 18 H 0.076860 543 19 H 0.079318 544 20 H 0.076686 545 ---------------------------------------- 546 Sum of atomic charges = -0.000000 547 548 ----------------------------------------------------------------- 549 Cartesian Multipole Moments 550 ----------------------------------------------------------------- 551 Charge (ESU x 10^10) 552 0.0000 553 Dipole Moment (Debye) 554 X 0.0000 Y -0.0000 Z -0.0000 555 Tot 0.0000 556 Quadrupole Moments (Debye-Ang) 557 XX -50.7092 XY 0.0237 YY -50.1659 558 XZ -0.0000 YZ -0.0000 ZZ -58.6475 559 Octopole Moments (Debye-Ang^2) 560 XXX 0.0000 XXY -0.0000 XYY 0.0000 561 YYY 0.0000 XXZ -0.0000 XYZ -0.0000 562 YYZ 0.0000 XZZ 0.0000 YZZ -0.0000 563 ZZZ -0.0000 564 Hexadecapole Moments (Debye-Ang^3) 565 XXXX -1878.3382 XXXY 4.2281 XXYY -371.1594 566 XYYY 1.6185 YYYY -329.8809 XXXZ -0.0000 567 XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000 568 XXZZ -371.4224 XYZZ 0.0868 YYZZ -72.2672 569 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -47.6382 570 ----------------------------------------------------------------- 571 Calculating analytic gradient of the SCF energy 572 Gradient of SCF Energy 573 1 2 3 4 5 6 574 1 -0.0094027 0.0066192 -0.0066741 0.0094027 -0.0066192 0.0066741 575 2 0.0001533 0.0028483 0.0026552 -0.0001533 -0.0028483 -0.0026552 576 3 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 577 7 8 9 10 11 12 578 1 -0.0000898 0.0022601 0.0000898 -0.0022601 -0.0096778 0.0004746 579 2 -0.0005216 -0.0013390 0.0005216 0.0013390 -0.0027766 0.0008773 580 3 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 581 13 14 15 16 17 18 582 1 0.0016112 -0.0006004 -0.0018792 0.0096778 -0.0004746 -0.0016112 583 2 0.0002855 0.0016245 -0.0018181 0.0027766 -0.0008773 -0.0002855 584 3 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 585 19 20 586 1 0.0006004 0.0018792 587 2 -0.0016245 0.0018181 588 3 -0.0000000 -0.0000000 589 Max gradient component = 9.678E-03 590 RMS gradient = 3.235E-03 591 Gradient time: CPU 0.88 s wall 0.88 s 592 Geometry Optimization Parameters 593 NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 594 20 130 0 0 0 0 0 0 595 596 Cartesian Hessian Update 597 Hessian Updated using BFGS Update 598 599 600** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** 601 Searching for a Minimum 602 603 Optimization Cycle: 2 604 605 Coordinates (Angstroms) 606 ATOM X Y Z 607 1 C 1.4164145749 0.2330005737 0.0000000000 608 2 C 0.4957050959 1.3161332567 0.0000000000 609 3 C -0.8951488227 1.0906929870 0.0000000000 610 4 C -1.4164145749 -0.2330005737 0.0000000000 611 5 C -0.4957050959 -1.3161332567 0.0000000000 612 6 C 0.8951488227 -1.0906929870 0.0000000000 613 7 H 0.8794445966 2.3449591522 0.0000000000 614 8 H -1.5741576442 1.9494121853 0.0000000000 615 9 H -0.8794445966 -2.3449591522 0.0000000000 616 10 H 1.5741576442 -1.9494121853 0.0000000000 617 11 C -2.8987741524 -0.5421405999 0.0000000000 618 12 C -3.9081532037 0.3453487383 0.0000000000 619 13 H -3.1211584074 -1.6191491735 0.0000000000 620 14 H -4.9575422552 0.0269489547 0.0000000000 621 15 H -3.7503611624 1.4278436274 0.0000000000 622 16 C 2.8987741524 0.5421405999 0.0000000000 623 17 C 3.9081532037 -0.3453487383 0.0000000000 624 18 H 3.1211584074 1.6191491735 0.0000000000 625 19 H 4.9575422552 -0.0269489547 0.0000000000 626 20 H 3.7503611624 -1.4278436274 0.0000000000 627 Point Group: c2h Number of degrees of freedom: 19 628 629 630 Energy is -382.307686550 631 632 Hessian Updated using BFGS Update 633 634 16 Hessian modes will be used to form the next step 635 Hessian Eigenvalues: 636 0.154326 0.160746 0.219552 0.223142 0.233641 0.249650 637 0.280471 0.337198 0.337941 0.338635 0.338747 0.341827 638 0.456749 0.464672 0.523402 0.626191 639 640 Minimum Search - Taking Simple RFO Step 641 Searching for Lamda that Minimizes Along All modes 642 Value Taken Lamda = -0.00124811 643 Step Taken. Stepsize is 0.069172 644 645 Maximum Tolerance Cnvgd? 646 Gradient 0.010255 0.000300 NO 647 Displacement 0.039757 0.001200 NO 648 Energy change -0.007324 0.000001 NO 649 650 651 New Cartesian Coordinates Obtained by Inverse Iteration 652 653 Displacement from previous Coordinates is: 0.164591 654 ---------------------------------------------------------------- 655 Standard Nuclear Orientation (Angstroms) 656 I Atom X Y Z 657 ---------------------------------------------------------------- 658 1 C 1.4153619442 0.2374086367 0.0000000000 659 2 C 0.4865443050 1.3160492183 0.0000000000 660 3 C -0.8981039818 1.0864626921 0.0000000000 661 4 C -1.4153619442 -0.2374086367 0.0000000000 662 5 C -0.4865443050 -1.3160492183 0.0000000000 663 6 C 0.8981039818 -1.0864626921 0.0000000000 664 7 H 0.8650753735 2.3475094539 0.0000000000 665 8 H -1.5862473002 1.9421528266 0.0000000000 666 9 H -0.8650753735 -2.3475094539 0.0000000000 667 10 H 1.5862473002 -1.9421528266 0.0000000000 668 11 C -2.8779850802 -0.5416848004 0.0000000000 669 12 C -3.8829690026 0.3504027790 0.0000000000 670 13 H -3.1150336262 -1.6166044551 0.0000000000 671 14 H -4.9307403271 0.0276862235 0.0000000000 672 15 H -3.7135150028 1.4339583341 0.0000000000 673 16 C 2.8779850802 0.5416848004 0.0000000000 674 17 C 3.8829690026 -0.3504027790 0.0000000000 675 18 H 3.1150336262 1.6166044551 0.0000000000 676 19 H 4.9307403271 -0.0276862235 0.0000000000 677 20 H 3.7135150028 -1.4339583341 0.0000000000 678 ---------------------------------------------------------------- 679 Molecular Point Group C2h NOp = 4 680 Largest Abelian Subgroup C2h NOp = 4 681 Nuclear Repulsion Energy = 446.0165752282 hartrees 682 There are 35 alpha and 35 beta electrons 683 Applying Cartesian multipole field 684 Component Value 685 --------- ----- 686 (2,0,0) 1.00000E-11 687 (0,2,0) 2.00000E-11 688 (0,0,2) -3.00000E-10 689 Nucleus-field energy = 0.0000000199 hartrees 690 Requested basis set is STO-3G 691 There are 30 shells and 60 basis functions 692 A cutoff of 1.0D-11 yielded 398 shell pairs 693 There are 1766 function pairs 694 Smallest overlap matrix eigenvalue = 1.82E-01 695 Guess MOs from SCF MO coefficient file 696 697 ----------------------------------------------------------------------- 698 General SCF calculation program by 699 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 700 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 701 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 702 ----------------------------------------------------------------------- 703 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 704 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 705 Using SG-1 standard quadrature grid 706 A restricted SCF calculation will be 707 performed using DIIS 708 SCF converges when DIIS error is below 1.0e-08 709 --------------------------------------- 710 Cycle Energy DIIS error 711 --------------------------------------- 712 1 -382.3080716440 4.43e-04 713 2 -382.3082396689 1.57e-04 714 3 -382.3082238730 2.34e-04 715 4 -382.3082544467 1.61e-05 716 5 -382.3082545936 5.22e-06 717 6 -382.3082546099 8.12e-07 718 7 -382.3082546103 1.78e-07 719 8 -382.3082546103 6.42e-08 720 9 -382.3082546103 1.91e-08 721 10 -382.3082546103 2.25e-09 Convergence criterion met 722 --------------------------------------- 723 SCF time: CPU 3.97s wall 4.00s 724 SCF energy in the final basis set = -382.3082546103 725 Total energy in the final basis set = -382.3082546103 726 727 -------------------------------------------------------------- 728 Orbital Energies (a.u.) and Symmetries 729 -------------------------------------------------------------- 730 731 Alpha MOs, Restricted 732 -- Occupied -- 733-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006 734 1 Bu 1 Ag 2 Ag 2 Bu 3 Bu 3 Ag 4 Bu 4 Ag 735 -9.992 -9.992 -0.809 -0.754 -0.718 -0.700 -0.667 -0.589 736 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 737 -0.559 -0.532 -0.510 -0.457 -0.439 -0.411 -0.398 -0.396 738 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 739 -0.374 -0.351 -0.347 -0.324 -0.311 -0.293 -0.288 -0.264 740 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 741 -0.212 -0.195 -0.153 742 2 Au 2 Bg 3 Bg 743 -- Virtual -- 744 0.037 0.090 0.111 0.183 0.272 0.333 0.340 0.381 745 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 746 0.381 0.411 0.412 0.427 0.440 0.452 0.478 0.526 747 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 748 0.545 0.576 0.599 0.625 0.640 0.683 0.718 0.780 749 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 750 0.794 751 25 Bu 752 753 Beta MOs, Restricted 754 -- Occupied -- 755-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006 756 1 Bu 1 Ag 2 Ag 2 Bu 3 Bu 3 Ag 4 Bu 4 Ag 757 -9.992 -9.992 -0.809 -0.754 -0.718 -0.700 -0.667 -0.589 758 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 759 -0.559 -0.532 -0.510 -0.457 -0.439 -0.411 -0.398 -0.396 760 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 761 -0.374 -0.351 -0.347 -0.324 -0.311 -0.293 -0.288 -0.264 762 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 763 -0.212 -0.195 -0.153 764 2 Au 2 Bg 3 Bg 765 -- Virtual -- 766 0.037 0.090 0.111 0.183 0.272 0.333 0.340 0.381 767 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 768 0.381 0.411 0.412 0.427 0.440 0.452 0.478 0.526 769 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 770 0.545 0.576 0.599 0.625 0.640 0.683 0.718 0.780 771 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 772 0.794 773 25 Bu 774 -------------------------------------------------------------- 775 776 Ground-State Mulliken Net Atomic Charges 777 778 Atom Charge (a.u.) 779 ---------------------------------------- 780 1 C -0.004713 781 2 C -0.076351 782 3 C -0.076957 783 4 C -0.004713 784 5 C -0.076351 785 6 C -0.076957 786 7 H 0.077623 787 8 H 0.079205 788 9 H 0.077623 789 10 H 0.079205 790 11 C -0.076482 791 12 C -0.154600 792 13 H 0.076818 793 14 H 0.079260 794 15 H 0.076198 795 16 C -0.076482 796 17 C -0.154600 797 18 H 0.076818 798 19 H 0.079260 799 20 H 0.076198 800 ---------------------------------------- 801 Sum of atomic charges = -0.000000 802 803 ----------------------------------------------------------------- 804 Cartesian Multipole Moments 805 ----------------------------------------------------------------- 806 Charge (ESU x 10^10) 807 0.0000 808 Dipole Moment (Debye) 809 X 0.0000 Y -0.0000 Z -0.0000 810 Tot 0.0000 811 Quadrupole Moments (Debye-Ang) 812 XX -50.7719 XY 0.0439 YY -50.1993 813 XZ -0.0000 YZ 0.0000 ZZ -58.6248 814 Octopole Moments (Debye-Ang^2) 815 XXX 0.0000 XXY -0.0000 XYY -0.0000 816 YYY -0.0000 XXZ -0.0000 XYZ -0.0000 817 YYZ -0.0000 XZZ 0.0000 YZZ -0.0000 818 ZZZ -0.0000 819 Hexadecapole Moments (Debye-Ang^3) 820 XXXX -1860.4416 XXXY 7.4427 XXYY -367.5399 821 XYYY 2.5336 YYYY -329.8008 XXXZ -0.0000 822 XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 823 XXZZ -367.1028 XYZZ 0.4519 YYZZ -72.2088 824 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -47.6109 825 ----------------------------------------------------------------- 826 Calculating analytic gradient of the SCF energy 827 Gradient of SCF Energy 828 1 2 3 4 5 6 829 1 0.0022425 0.0015410 -0.0016227 -0.0022425 -0.0015410 0.0016227 830 2 -0.0002029 0.0011446 0.0001589 0.0002029 -0.0011446 -0.0001589 831 3 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 832 7 8 9 10 11 12 833 1 -0.0002412 -0.0000716 0.0002412 0.0000716 0.0013197 0.0008368 834 2 0.0000339 0.0004567 -0.0000339 -0.0004567 0.0011152 -0.0008932 835 3 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 836 13 14 15 16 17 18 837 1 0.0006099 -0.0000648 -0.0000848 -0.0013197 -0.0008368 -0.0006099 838 2 -0.0004031 0.0001251 0.0005118 -0.0011152 0.0008932 0.0004031 839 3 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 840 19 20 841 1 0.0000648 0.0000848 842 2 -0.0001251 -0.0005118 843 3 0.0000000 0.0000000 844 Max gradient component = 2.242E-03 845 RMS gradient = 7.526E-04 846 Gradient time: CPU 0.88 s wall 0.88 s 847 Geometry Optimization Parameters 848 NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 849 20 130 0 0 0 0 0 0 850 851 Cartesian Hessian Update 852 Hessian Updated using BFGS Update 853 854 855** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** 856 Searching for a Minimum 857 858 Optimization Cycle: 3 859 860 Coordinates (Angstroms) 861 ATOM X Y Z 862 1 C 1.4153619442 0.2374086367 0.0000000000 863 2 C 0.4865443050 1.3160492183 0.0000000000 864 3 C -0.8981039818 1.0864626921 0.0000000000 865 4 C -1.4153619442 -0.2374086367 0.0000000000 866 5 C -0.4865443050 -1.3160492183 0.0000000000 867 6 C 0.8981039818 -1.0864626921 0.0000000000 868 7 H 0.8650753735 2.3475094539 0.0000000000 869 8 H -1.5862473002 1.9421528266 0.0000000000 870 9 H -0.8650753735 -2.3475094539 0.0000000000 871 10 H 1.5862473002 -1.9421528266 0.0000000000 872 11 C -2.8779850802 -0.5416848004 0.0000000000 873 12 C -3.8829690026 0.3504027790 0.0000000000 874 13 H -3.1150336262 -1.6166044551 0.0000000000 875 14 H -4.9307403271 0.0276862235 0.0000000000 876 15 H -3.7135150028 1.4339583341 0.0000000000 877 16 C 2.8779850802 0.5416848004 0.0000000000 878 17 C 3.8829690026 -0.3504027790 0.0000000000 879 18 H 3.1150336262 1.6166044551 0.0000000000 880 19 H 4.9307403271 -0.0276862235 0.0000000000 881 20 H 3.7135150028 -1.4339583341 0.0000000000 882 Point Group: c2h Number of degrees of freedom: 19 883 884 885 Energy is -382.308254610 886 887 Hessian Updated using BFGS Update 888 889 17 Hessian modes will be used to form the next step 890 Hessian Eigenvalues: 891 0.141858 0.160244 0.161073 0.220103 0.226289 0.230035 892 0.256836 0.321252 0.337195 0.337904 0.338707 0.338776 893 0.365011 0.452972 0.465647 0.495365 0.633540 894 895 Minimum Search - Taking Simple RFO Step 896 Searching for Lamda that Minimizes Along All modes 897 Value Taken Lamda = -0.00008598 898 Step Taken. Stepsize is 0.017509 899 900 Maximum Tolerance Cnvgd? 901 Gradient 0.002629 0.000300 NO 902 Displacement 0.009449 0.001200 NO 903 Energy change -0.000568 0.000001 NO 904 905 906 New Cartesian Coordinates Obtained by Inverse Iteration 907 908 Displacement from previous Coordinates is: 0.039424 909 ---------------------------------------------------------------- 910 Standard Nuclear Orientation (Angstroms) 911 I Atom X Y Z 912 ---------------------------------------------------------------- 913 1 C 1.4152850225 0.2400738792 0.0000000000 914 2 C 0.4843340636 1.3155014793 0.0000000000 915 3 C -0.8982191273 1.0832072443 0.0000000000 916 4 C -1.4152850225 -0.2400738792 0.0000000000 917 5 C -0.4843340636 -1.3155014793 0.0000000000 918 6 C 0.8982191273 -1.0832072443 0.0000000000 919 7 H 0.8618866414 2.3474345205 0.0000000000 920 8 H -1.5883542946 1.9367564906 0.0000000000 921 9 H -0.8618866414 -2.3474345205 0.0000000000 922 10 H 1.5883542946 -1.9367564906 0.0000000000 923 11 C -2.8820224259 -0.5433080274 0.0000000000 924 12 C -3.8854045243 0.3512367954 0.0000000000 925 13 H -3.1255427621 -1.6164251530 0.0000000000 926 14 H -4.9336153945 0.0300900234 0.0000000000 927 15 H -3.7126048531 1.4336966427 0.0000000000 928 16 C 2.8820224259 0.5433080274 0.0000000000 929 17 C 3.8854045243 -0.3512367954 0.0000000000 930 18 H 3.1255427621 1.6164251530 0.0000000000 931 19 H 4.9336153945 -0.0300900234 0.0000000000 932 20 H 3.7126048531 -1.4336966427 0.0000000000 933 ---------------------------------------------------------------- 934 Molecular Point Group C2h NOp = 4 935 Largest Abelian Subgroup C2h NOp = 4 936 Nuclear Repulsion Energy = 445.9227366233 hartrees 937 There are 35 alpha and 35 beta electrons 938 Applying Cartesian multipole field 939 Component Value 940 --------- ----- 941 (2,0,0) 1.00000E-11 942 (0,2,0) 2.00000E-11 943 (0,0,2) -3.00000E-10 944 Nucleus-field energy = 0.0000000199 hartrees 945 Requested basis set is STO-3G 946 There are 30 shells and 60 basis functions 947 A cutoff of 1.0D-11 yielded 398 shell pairs 948 There are 1766 function pairs 949 Smallest overlap matrix eigenvalue = 1.81E-01 950 Guess MOs from SCF MO coefficient file 951 952 ----------------------------------------------------------------------- 953 General SCF calculation program by 954 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 955 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 956 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 957 ----------------------------------------------------------------------- 958 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 959 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 960 Using SG-1 standard quadrature grid 961 A restricted SCF calculation will be 962 performed using DIIS 963 SCF converges when DIIS error is below 1.0e-08 964 --------------------------------------- 965 Cycle Energy DIIS error 966 --------------------------------------- 967 1 -382.3082801835 1.30e-04 968 2 -382.3082941744 3.09e-05 969 3 -382.3082936925 4.40e-05 970 4 -382.3082947250 6.46e-06 971 5 -382.3082947504 1.43e-06 972 6 -382.3082947515 3.92e-07 973 7 -382.3082947516 4.90e-08 974 8 -382.3082947516 1.64e-08 975 9 -382.3082947516 7.22e-09 Convergence criterion met 976 --------------------------------------- 977 SCF time: CPU 3.62s wall 3.00s 978 SCF energy in the final basis set = -382.3082947516 979 Total energy in the final basis set = -382.3082947516 980 981 -------------------------------------------------------------- 982 Orbital Energies (a.u.) and Symmetries 983 -------------------------------------------------------------- 984 985 Alpha MOs, Restricted 986 -- Occupied -- 987-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006 988 1 Bu 1 Ag 2 Ag 2 Bu 3 Bu 3 Ag 4 Bu 4 Ag 989 -9.992 -9.992 -0.810 -0.754 -0.718 -0.700 -0.668 -0.589 990 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 991 -0.559 -0.532 -0.510 -0.457 -0.439 -0.411 -0.398 -0.396 992 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 993 -0.374 -0.351 -0.347 -0.325 -0.311 -0.293 -0.287 -0.264 994 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 995 -0.212 -0.195 -0.153 996 2 Au 2 Bg 3 Bg 997 -- Virtual -- 998 0.037 0.090 0.111 0.182 0.273 0.332 0.341 0.379 999 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 1000 0.381 0.411 0.412 0.427 0.440 0.453 0.478 0.526 1001 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 1002 0.546 0.576 0.600 0.625 0.640 0.683 0.717 0.780 1003 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 1004 0.795 1005 25 Bu 1006 1007 Beta MOs, Restricted 1008 -- Occupied -- 1009-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006 1010 1 Bu 1 Ag 2 Ag 2 Bu 3 Bu 3 Ag 4 Bu 4 Ag 1011 -9.992 -9.992 -0.810 -0.754 -0.718 -0.700 -0.668 -0.589 1012 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 1013 -0.559 -0.532 -0.510 -0.457 -0.439 -0.411 -0.398 -0.396 1014 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 1015 -0.374 -0.351 -0.347 -0.325 -0.311 -0.293 -0.287 -0.264 1016 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 1017 -0.212 -0.195 -0.153 1018 2 Au 2 Bg 3 Bg 1019 -- Virtual -- 1020 0.037 0.090 0.111 0.182 0.273 0.332 0.341 0.379 1021 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 1022 0.381 0.411 0.412 0.427 0.440 0.453 0.478 0.526 1023 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 1024 0.546 0.576 0.600 0.625 0.640 0.683 0.717 0.780 1025 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 1026 0.795 1027 25 Bu 1028 -------------------------------------------------------------- 1029 1030 Ground-State Mulliken Net Atomic Charges 1031 1032 Atom Charge (a.u.) 1033 ---------------------------------------- 1034 1 C -0.004518 1035 2 C -0.076594 1036 3 C -0.077144 1037 4 C -0.004518 1038 5 C -0.076594 1039 6 C -0.077144 1040 7 H 0.077689 1041 8 H 0.079206 1042 9 H 0.077689 1043 10 H 0.079206 1044 11 C -0.076392 1045 12 C -0.154754 1046 13 H 0.076894 1047 14 H 0.079337 1048 15 H 0.076277 1049 16 C -0.076392 1050 17 C -0.154754 1051 18 H 0.076894 1052 19 H 0.079337 1053 20 H 0.076277 1054 ---------------------------------------- 1055 Sum of atomic charges = -0.000000 1056 1057 ----------------------------------------------------------------- 1058 Cartesian Multipole Moments 1059 ----------------------------------------------------------------- 1060 Charge (ESU x 10^10) 1061 0.0000 1062 Dipole Moment (Debye) 1063 X -0.0000 Y -0.0000 Z -0.0000 1064 Tot 0.0000 1065 Quadrupole Moments (Debye-Ang) 1066 XX -50.7034 XY 0.0697 YY -50.2307 1067 XZ 0.0000 YZ 0.0000 ZZ -58.6249 1068 Octopole Moments (Debye-Ang^2) 1069 XXX 0.0000 XXY -0.0000 XYY 0.0000 1070 YYY -0.0000 XXZ -0.0000 XYZ 0.0000 1071 YYZ -0.0000 XZZ -0.0000 YZZ -0.0000 1072 ZZZ -0.0000 1073 Hexadecapole Moments (Debye-Ang^3) 1074 XXXX -1861.7546 XXXY 7.8591 XXYY -367.9472 1075 XYYY 2.4720 YYYY -329.5404 XXXZ 0.0000 1076 XXYZ 0.0000 XYYZ 0.0000 YYYZ -0.0000 1077 XXZZ -367.6541 XYZZ 0.3856 YYZZ -72.1248 1078 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -47.6110 1079 ----------------------------------------------------------------- 1080 Calculating analytic gradient of the SCF energy 1081 Gradient of SCF Energy 1082 1 2 3 4 5 6 1083 1 -0.0001104 -0.0002752 0.0002813 0.0001104 0.0002752 -0.0002813 1084 2 -0.0003272 -0.0001886 -0.0002245 0.0003272 0.0001886 0.0002245 1085 3 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 1086 7 8 9 10 11 12 1087 1 0.0000062 -0.0000401 -0.0000062 0.0000401 -0.0000953 -0.0000537 1088 2 0.0000043 0.0000325 -0.0000043 -0.0000325 0.0000063 -0.0002109 1089 3 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 1090 13 14 15 16 17 18 1091 1 -0.0000613 -0.0000293 0.0000505 0.0000953 0.0000537 0.0000613 1092 2 0.0000578 0.0000317 0.0000307 -0.0000063 0.0002109 -0.0000578 1093 3 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 1094 19 20 1095 1 0.0000293 -0.0000505 1096 2 -0.0000317 -0.0000307 1097 3 -0.0000000 -0.0000000 1098 Max gradient component = 3.272E-04 1099 RMS gradient = 1.200E-04 1100 Gradient time: CPU 0.88 s wall 0.88 s 1101 Geometry Optimization Parameters 1102 NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 1103 20 130 0 0 0 0 0 0 1104 1105 Cartesian Hessian Update 1106 Hessian Updated using BFGS Update 1107 1108 1109** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** 1110 Searching for a Minimum 1111 1112 Optimization Cycle: 4 1113 1114 Coordinates (Angstroms) 1115 ATOM X Y Z 1116 1 C 1.4152850225 0.2400738792 0.0000000000 1117 2 C 0.4843340636 1.3155014793 0.0000000000 1118 3 C -0.8982191273 1.0832072443 0.0000000000 1119 4 C -1.4152850225 -0.2400738792 0.0000000000 1120 5 C -0.4843340636 -1.3155014793 0.0000000000 1121 6 C 0.8982191273 -1.0832072443 0.0000000000 1122 7 H 0.8618866414 2.3474345205 0.0000000000 1123 8 H -1.5883542946 1.9367564906 0.0000000000 1124 9 H -0.8618866414 -2.3474345205 0.0000000000 1125 10 H 1.5883542946 -1.9367564906 0.0000000000 1126 11 C -2.8820224259 -0.5433080274 0.0000000000 1127 12 C -3.8854045243 0.3512367954 0.0000000000 1128 13 H -3.1255427621 -1.6164251530 0.0000000000 1129 14 H -4.9336153945 0.0300900234 0.0000000000 1130 15 H -3.7126048531 1.4336966427 0.0000000000 1131 16 C 2.8820224259 0.5433080274 0.0000000000 1132 17 C 3.8854045243 -0.3512367954 0.0000000000 1133 18 H 3.1255427621 1.6164251530 0.0000000000 1134 19 H 4.9336153945 -0.0300900234 0.0000000000 1135 20 H 3.7126048531 -1.4336966427 0.0000000000 1136 Point Group: c2h Number of degrees of freedom: 19 1137 1138 1139 Energy is -382.308294752 1140 1141 Hessian Updated using BFGS Update 1142 1143 18 Hessian modes will be used to form the next step 1144 Hessian Eigenvalues: 1145 0.143059 0.159715 0.160705 0.161814 0.217930 0.225219 1146 0.231159 0.246126 0.331352 0.337186 0.337905 0.338704 1147 0.339047 0.386494 0.456845 0.462209 0.507704 0.628928 1148 1149 Minimum Search - Taking Simple RFO Step 1150 Searching for Lamda that Minimizes Along All modes 1151 Value Taken Lamda = -0.00000167 1152 Step Taken. Stepsize is 0.002351 1153 1154 Maximum Tolerance Cnvgd? 1155 Gradient 0.000370 0.000300 NO 1156 Displacement 0.000962 0.001200 YES 1157 Energy change -0.000040 0.000001 NO 1158 1159 1160 New Cartesian Coordinates Obtained by Inverse Iteration 1161 1162 Displacement from previous Coordinates is: 0.005965 1163 ---------------------------------------------------------------- 1164 Standard Nuclear Orientation (Angstroms) 1165 I Atom X Y Z 1166 ---------------------------------------------------------------- 1167 1 C 1.4151037151 0.2406820388 0.0000000000 1168 2 C 0.4841413608 1.3161106633 0.0000000000 1169 3 C -0.8985365466 1.0831085192 0.0000000000 1170 4 C -1.4151037151 -0.2406820388 0.0000000000 1171 5 C -0.4841413608 -1.3161106633 0.0000000000 1172 6 C 0.8985365466 -1.0831085192 0.0000000000 1173 7 H 0.8614602397 2.3481183877 0.0000000000 1174 8 H -1.5889485614 1.9363087130 0.0000000000 1175 9 H -0.8614602397 -2.3481183877 0.0000000000 1176 10 H 1.5889485614 -1.9363087130 0.0000000000 1177 11 C -2.8817027959 -0.5435246196 0.0000000000 1178 12 C -3.8846264584 0.3516626042 0.0000000000 1179 13 H -3.1252749470 -1.6166790697 0.0000000000 1180 14 H -4.9328565993 0.0306818208 0.0000000000 1181 15 H -3.7117421138 1.4340347062 0.0000000000 1182 16 C 2.8817027959 0.5435246196 0.0000000000 1183 17 C 3.8846264584 -0.3516626042 0.0000000000 1184 18 H 3.1252749470 1.6166790697 0.0000000000 1185 19 H 4.9328565993 -0.0306818208 0.0000000000 1186 20 H 3.7117421138 -1.4340347062 0.0000000000 1187 ---------------------------------------------------------------- 1188 Molecular Point Group C2h NOp = 4 1189 Largest Abelian Subgroup C2h NOp = 4 1190 Nuclear Repulsion Energy = 445.9247576960 hartrees 1191 There are 35 alpha and 35 beta electrons 1192 Applying Cartesian multipole field 1193 Component Value 1194 --------- ----- 1195 (2,0,0) 1.00000E-11 1196 (0,2,0) 2.00000E-11 1197 (0,0,2) -3.00000E-10 1198 Nucleus-field energy = 0.0000000199 hartrees 1199 Requested basis set is STO-3G 1200 There are 30 shells and 60 basis functions 1201 A cutoff of 1.0D-11 yielded 398 shell pairs 1202 There are 1766 function pairs 1203 Smallest overlap matrix eigenvalue = 1.81E-01 1204 Guess MOs from SCF MO coefficient file 1205 1206 ----------------------------------------------------------------------- 1207 General SCF calculation program by 1208 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 1209 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 1210 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky 1211 ----------------------------------------------------------------------- 1212 Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 1213 Correlation: 0.1900 VWN1RPA + 0.8100 LYP 1214 Using SG-1 standard quadrature grid 1215 A restricted SCF calculation will be 1216 performed using DIIS 1217 SCF converges when DIIS error is below 1.0e-08 1218 --------------------------------------- 1219 Cycle Energy DIIS error 1220 --------------------------------------- 1221 1 -382.3082951833 1.99e-05 1222 2 -382.3082955127 2.95e-06 1223 3 -382.3082955113 3.56e-06 1224 4 -382.3082955184 1.90e-07 1225 5 -382.3082955184 1.13e-07 1226 6 -382.3082955184 4.84e-08 1227 7 -382.3082955184 6.71e-09 Convergence criterion met 1228 --------------------------------------- 1229 SCF time: CPU 2.85s wall 3.00s 1230 SCF energy in the final basis set = -382.3082955184 1231 Total energy in the final basis set = -382.3082955184 1232 1233 -------------------------------------------------------------- 1234 Orbital Energies (a.u.) and Symmetries 1235 -------------------------------------------------------------- 1236 1237 Alpha MOs, Restricted 1238 -- Occupied -- 1239-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006 1240 1 Bu 1 Ag 2 Ag 2 Bu 3 Bu 3 Ag 4 Bu 4 Ag 1241 -9.992 -9.992 -0.810 -0.754 -0.718 -0.700 -0.667 -0.589 1242 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 1243 -0.559 -0.532 -0.510 -0.457 -0.439 -0.411 -0.398 -0.396 1244 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 1245 -0.374 -0.351 -0.347 -0.325 -0.311 -0.293 -0.287 -0.264 1246 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 1247 -0.212 -0.195 -0.153 1248 2 Au 2 Bg 3 Bg 1249 -- Virtual -- 1250 0.037 0.090 0.111 0.182 0.273 0.332 0.341 0.379 1251 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 1252 0.381 0.411 0.412 0.427 0.440 0.453 0.478 0.526 1253 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 1254 0.546 0.576 0.599 0.625 0.640 0.683 0.717 0.780 1255 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 1256 0.795 1257 25 Bu 1258 1259 Beta MOs, Restricted 1260 -- Occupied -- 1261-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006 1262 1 Bu 1 Ag 2 Ag 2 Bu 3 Bu 3 Ag 4 Bu 4 Ag 1263 -9.992 -9.992 -0.810 -0.754 -0.718 -0.700 -0.667 -0.589 1264 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 1265 -0.559 -0.532 -0.510 -0.457 -0.439 -0.411 -0.398 -0.396 1266 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 1267 -0.374 -0.351 -0.347 -0.325 -0.311 -0.293 -0.287 -0.264 1268 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 1269 -0.212 -0.195 -0.153 1270 2 Au 2 Bg 3 Bg 1271 -- Virtual -- 1272 0.037 0.090 0.111 0.182 0.273 0.332 0.341 0.379 1273 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 1274 0.381 0.411 0.412 0.427 0.440 0.453 0.478 0.526 1275 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 1276 0.546 0.576 0.599 0.625 0.640 0.683 0.717 0.780 1277 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 1278 0.795 1279 25 Bu 1280 -------------------------------------------------------------- 1281 1282 Ground-State Mulliken Net Atomic Charges 1283 1284 Atom Charge (a.u.) 1285 ---------------------------------------- 1286 1 C -0.004526 1287 2 C -0.076621 1288 3 C -0.077117 1289 4 C -0.004526 1290 5 C -0.076621 1291 6 C -0.077117 1292 7 H 0.077706 1293 8 H 0.079206 1294 9 H 0.077706 1295 10 H 0.079206 1296 11 C -0.076385 1297 12 C -0.154774 1298 13 H 0.076890 1299 14 H 0.079316 1300 15 H 0.076304 1301 16 C -0.076385 1302 17 C -0.154774 1303 18 H 0.076890 1304 19 H 0.079316 1305 20 H 0.076304 1306 ---------------------------------------- 1307 Sum of atomic charges = -0.000000 1308 1309 ----------------------------------------------------------------- 1310 Cartesian Multipole Moments 1311 ----------------------------------------------------------------- 1312 Charge (ESU x 10^10) 1313 0.0000 1314 Dipole Moment (Debye) 1315 X 0.0000 Y -0.0000 Z -0.0000 1316 Tot 0.0000 1317 Quadrupole Moments (Debye-Ang) 1318 XX -50.7110 XY 0.0680 YY -50.2259 1319 XZ 0.0000 YZ -0.0000 ZZ -58.6253 1320 Octopole Moments (Debye-Ang^2) 1321 XXX 0.0000 XXY 0.0000 XYY 0.0000 1322 YYY 0.0000 XXZ -0.0000 XYZ 0.0000 1323 YYZ -0.0000 XZZ -0.0000 YZZ -0.0000 1324 ZZZ -0.0000 1325 Hexadecapole Moments (Debye-Ang^3) 1326 XXXX -1861.5101 XXXY 7.8193 XXYY -367.8583 1327 XYYY 2.5084 YYYY -329.6635 XXXZ 0.0000 1328 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 1329 XXZZ -367.5505 XYZZ 0.3943 YYZZ -72.1519 1330 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -47.6114 1331 ----------------------------------------------------------------- 1332 Calculating analytic gradient of the SCF energy 1333 Gradient of SCF Energy 1334 1 2 3 4 5 6 1335 1 0.0000210 -0.0000034 0.0000041 -0.0000210 0.0000034 -0.0000041 1336 2 -0.0000324 0.0000181 0.0000109 0.0000324 -0.0000181 -0.0000109 1337 3 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 1338 7 8 9 10 11 12 1339 1 0.0000068 0.0000184 -0.0000068 -0.0000184 0.0000028 -0.0000195 1340 2 -0.0000003 -0.0000107 0.0000003 0.0000107 -0.0000427 0.0000241 1341 3 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 1342 13 14 15 16 17 18 1343 1 0.0000024 0.0000092 0.0000048 -0.0000028 0.0000195 -0.0000024 1344 2 -0.0000011 0.0000157 -0.0000048 0.0000427 -0.0000241 0.0000011 1345 3 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 1346 19 20 1347 1 -0.0000092 -0.0000048 1348 2 -0.0000157 0.0000048 1349 3 -0.0000000 0.0000000 1350 Max gradient component = 4.269E-05 1351 RMS gradient = 1.371E-05 1352 Gradient time: CPU 0.88 s wall 0.88 s 1353 Geometry Optimization Parameters 1354 NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 1355 20 130 0 0 0 0 0 0 1356 1357 Cartesian Hessian Update 1358 Hessian Updated using BFGS Update 1359 1360 1361** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** 1362 Searching for a Minimum 1363 1364 Optimization Cycle: 5 1365 1366 Coordinates (Angstroms) 1367 ATOM X Y Z 1368 1 C 1.4151037151 0.2406820388 0.0000000000 1369 2 C 0.4841413608 1.3161106633 0.0000000000 1370 3 C -0.8985365466 1.0831085192 0.0000000000 1371 4 C -1.4151037151 -0.2406820388 0.0000000000 1372 5 C -0.4841413608 -1.3161106633 0.0000000000 1373 6 C 0.8985365466 -1.0831085192 0.0000000000 1374 7 H 0.8614602397 2.3481183877 0.0000000000 1375 8 H -1.5889485614 1.9363087130 0.0000000000 1376 9 H -0.8614602397 -2.3481183877 0.0000000000 1377 10 H 1.5889485614 -1.9363087130 0.0000000000 1378 11 C -2.8817027959 -0.5435246196 0.0000000000 1379 12 C -3.8846264584 0.3516626042 0.0000000000 1380 13 H -3.1252749470 -1.6166790697 0.0000000000 1381 14 H -4.9328565993 0.0306818208 0.0000000000 1382 15 H -3.7117421138 1.4340347062 0.0000000000 1383 16 C 2.8817027959 0.5435246196 0.0000000000 1384 17 C 3.8846264584 -0.3516626042 0.0000000000 1385 18 H 3.1252749470 1.6166790697 0.0000000000 1386 19 H 4.9328565993 -0.0306818208 0.0000000000 1387 20 H 3.7117421138 -1.4340347062 0.0000000000 1388 Point Group: c2h Number of degrees of freedom: 19 1389 1390 1391 Energy is -382.308295518 1392 1393 Hessian Updated using BFGS Update 1394 1395 19 Hessian modes will be used to form the next step 1396 Hessian Eigenvalues: 1397 0.143891 0.155600 0.160073 0.160855 0.161259 0.217984 1398 0.226036 0.232215 0.240549 0.334268 0.337198 0.337972 1399 0.338653 0.342755 0.385353 0.454356 0.462548 0.516167 1400 0.636388 1401 1402 Minimum Search - Taking Simple RFO Step 1403 Searching for Lamda that Minimizes Along All modes 1404 Value Taken Lamda = 0.00000000 1405 Step Taken. Stepsize is 0.000386 1406 1407 Maximum Tolerance Cnvgd? 1408 Gradient 0.000057 0.000300 YES 1409 Displacement 0.000264 0.001200 YES 1410 Energy change -0.000001 0.000001 YES 1411 1412 Final energy is -382.30829551837633 1413 1414 1415 ****************************** 1416 ** OPTIMIZATION CONVERGED ** 1417 ****************************** 1418 1419 Coordinates (Angstroms) 1420 ATOM X Y Z 1421 1 C 1.4151037151 0.2406820388 0.0000000000 1422 2 C 0.4841413608 1.3161106633 0.0000000000 1423 3 C -0.8985365466 1.0831085192 0.0000000000 1424 4 C -1.4151037151 -0.2406820388 0.0000000000 1425 5 C -0.4841413608 -1.3161106633 0.0000000000 1426 6 C 0.8985365466 -1.0831085192 0.0000000000 1427 7 H 0.8614602397 2.3481183877 0.0000000000 1428 8 H -1.5889485614 1.9363087130 0.0000000000 1429 9 H -0.8614602397 -2.3481183877 0.0000000000 1430 10 H 1.5889485614 -1.9363087130 0.0000000000 1431 11 C -2.8817027959 -0.5435246196 0.0000000000 1432 12 C -3.8846264584 0.3516626042 0.0000000000 1433 13 H -3.1252749470 -1.6166790697 0.0000000000 1434 14 H -4.9328565993 0.0306818208 0.0000000000 1435 15 H -3.7117421138 1.4340347062 0.0000000000 1436 16 C 2.8817027959 0.5435246196 0.0000000000 1437 17 C 3.8846264584 -0.3516626042 0.0000000000 1438 18 H 3.1252749470 1.6166790697 0.0000000000 1439 19 H 4.9328565993 -0.0306818208 0.0000000000 1440 20 H 3.7117421138 -1.4340347062 0.0000000000 1441 1442Z-matrix Print: 1443$molecule 14440 1 1445C 1446C 1 1.421008 1447H 2 1.097552 1 119.703483 1448C 2 1.402173 1 120.881972 3 -180.000000 0 1449H 4 1.098822 2 119.648575 1 -180.000000 0 1450C 4 1.422406 2 121.316299 1 -0.000000 0 1451C 6 1.421008 4 117.801729 2 -0.000000 0 1452H 7 1.097552 6 119.703483 4 -180.000000 0 1453C 7 1.402173 6 120.881972 4 -0.000000 0 1454H 9 1.098822 7 119.648575 6 -180.000000 0 1455C 1 1.497540 2 122.983834 3 -0.000000 0 1456H 11 1.100449 1 114.454885 2 -180.000000 0 1457C 11 1.344327 1 126.581413 2 -0.000000 0 1458H 13 1.096092 11 122.676347 1 -0.000000 0 1459H 13 1.096273 11 121.223389 1 -180.000000 0 1460C 6 1.497540 4 119.214437 2 -180.000000 0 1461H 16 1.100449 6 114.454885 4 -0.000000 0 1462C 16 1.344327 6 126.581413 4 -180.000000 0 1463H 18 1.096092 16 122.676347 6 -0.000000 0 1464H 18 1.096273 16 121.223389 6 -180.000000 0 1465$end 1466 1467 1468 -------------------------------------------------------------- 1469 Orbital Energies (a.u.) and Symmetries 1470 -------------------------------------------------------------- 1471 1472 Alpha MOs, Restricted 1473 -- Occupied -- 1474-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006 1475 1 Bu 1 Ag 2 Ag 2 Bu 3 Bu 3 Ag 4 Bu 4 Ag 1476 -9.992 -9.992 -0.810 -0.754 -0.718 -0.700 -0.667 -0.589 1477 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 1478 -0.559 -0.532 -0.510 -0.457 -0.439 -0.411 -0.398 -0.396 1479 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 1480 -0.374 -0.351 -0.347 -0.325 -0.311 -0.293 -0.287 -0.264 1481 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 1482 -0.212 -0.195 -0.153 1483 2 Au 2 Bg 3 Bg 1484 -- Virtual -- 1485 0.037 0.090 0.111 0.182 0.273 0.332 0.341 0.379 1486 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 1487 0.381 0.411 0.412 0.427 0.440 0.453 0.478 0.526 1488 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 1489 0.546 0.576 0.599 0.625 0.640 0.683 0.717 0.780 1490 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 1491 0.795 1492 25 Bu 1493 1494 Beta MOs, Restricted 1495 -- Occupied -- 1496-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006 1497 1 Bu 1 Ag 2 Ag 2 Bu 3 Bu 3 Ag 4 Bu 4 Ag 1498 -9.992 -9.992 -0.810 -0.754 -0.718 -0.700 -0.667 -0.589 1499 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag 1500 -0.559 -0.532 -0.510 -0.457 -0.439 -0.411 -0.398 -0.396 1501 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag 1502 -0.374 -0.351 -0.347 -0.325 -0.311 -0.293 -0.287 -0.264 1503 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg 1504 -0.212 -0.195 -0.153 1505 2 Au 2 Bg 3 Bg 1506 -- Virtual -- 1507 0.037 0.090 0.111 0.182 0.273 0.332 0.341 0.379 1508 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu 1509 0.381 0.411 0.412 0.427 0.440 0.453 0.478 0.526 1510 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag 1511 0.546 0.576 0.599 0.625 0.640 0.683 0.717 0.780 1512 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag 1513 0.795 1514 25 Bu 1515 -------------------------------------------------------------- 1516 1517 Ground-State Mulliken Net Atomic Charges 1518 1519 Atom Charge (a.u.) 1520 ---------------------------------------- 1521 1 C -0.004526 1522 2 C -0.076621 1523 3 C -0.077117 1524 4 C -0.004526 1525 5 C -0.076621 1526 6 C -0.077117 1527 7 H 0.077706 1528 8 H 0.079206 1529 9 H 0.077706 1530 10 H 0.079206 1531 11 C -0.076385 1532 12 C -0.154774 1533 13 H 0.076890 1534 14 H 0.079316 1535 15 H 0.076304 1536 16 C -0.076385 1537 17 C -0.154774 1538 18 H 0.076890 1539 19 H 0.079316 1540 20 H 0.076304 1541 ---------------------------------------- 1542 Sum of atomic charges = -0.000000 1543 1544 ----------------------------------------------------------------- 1545 Cartesian Multipole Moments 1546 ----------------------------------------------------------------- 1547 Charge (ESU x 10^10) 1548 0.0000 1549 Dipole Moment (Debye) 1550 X 0.0000 Y -0.0000 Z -0.0000 1551 Tot 0.0000 1552 Quadrupole Moments (Debye-Ang) 1553 XX -50.7110 XY 0.0680 YY -50.2259 1554 XZ 0.0000 YZ -0.0000 ZZ -58.6253 1555 Octopole Moments (Debye-Ang^2) 1556 XXX 0.0000 XXY 0.0000 XYY 0.0000 1557 YYY 0.0000 XXZ -0.0000 XYZ 0.0000 1558 YYZ -0.0000 XZZ -0.0000 YZZ -0.0000 1559 ZZZ -0.0000 1560 Hexadecapole Moments (Debye-Ang^3) 1561 XXXX -1861.5101 XXXY 7.8193 XXYY -367.8583 1562 XYYY 2.5084 YYYY -329.6635 XXXZ 0.0000 1563 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 1564 XXZZ -367.5505 XYZZ 0.3943 YYZZ -72.1519 1565 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -47.6114 1566 ----------------------------------------------------------------- 1567Archival summary: 15681\1\osmium\OPT\ProcedureUnspecified\STO-3G\1010\eric\SunDec1623:58:422018SunDec1623:58:422018\0\\#,OPT,ProcedureUnspecified,STO-3G,\\0,1\C\C,1,1.42101\H,2,1.09755,1,119.703\C,2,1.40217,1,120.882,3,-180,0\H,4,1.09882,2,119.649,1,-180,0\C,4,1.42241,2,121.316,1,-0,0\C,6,1.42101,4,117.802,2,-0,0\H,7,1.09755,6,119.703,4,-180,0\C,7,1.40217,6,120.882,4,-0,0\H,9,1.09882,7,119.649,6,-180,0\C,1,1.49754,2,122.984,3,-0,0\H,11,1.10045,1,114.455,2,-180,0\C,11,1.34433,1,126.581,2,-0,0\H,13,1.09609,11,122.676,1,-0,0\H,13,1.09627,11,121.223,1,-180,0\C,6,1.49754,4,119.214,2,-180,0\H,16,1.10045,6,114.455,4,-0,0\C,16,1.34433,6,126.581,4,-180,0\H,18,1.09609,16,122.676,6,-0,0\H,18,1.09627,16,121.223,6,-180,0\\\@ 1569 1570 Total job time: 23.11s(wall), 23.09s(cpu) 1571 Sun Dec 16 23:58:42 2018 1572 1573 ************************************************************* 1574 * * 1575 * Thank you very much for using Q-Chem. Have a nice day. * 1576 * * 1577 ************************************************************* 1578 1579 1580