1 Entering Gaussian System, Link 0=g16_main 2 Initial command: 3 /software/Gaussian16/g16_sse4/g16/l1.exe "/tmp/Gau-5096.inp" -scrdir="/tmp/" 4 Entering Link 1 = /software/Gaussian16/g16_sse4/g16/l1.exe PID= 5097. 5 6 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 7 Gaussian, Inc. All Rights Reserved. 8 9 This is part of the Gaussian(R) 16 program. It is based on 10 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 11 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 12 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), 13 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), 14 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), 15 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), 16 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), 17 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon 18 University), and the Gaussian 82(TM) system (copyright 1983, 19 Carnegie Mellon University). Gaussian is a federally registered 20 trademark of Gaussian, Inc. 21 22 This software contains proprietary and confidential information, 23 including trade secrets, belonging to Gaussian, Inc. 24 25 This software is provided under written license and may be 26 used, copied, transmitted, or stored only in accord with that 27 written license. 28 29 The following legend is applicable only to US Government 30 contracts under FAR: 31 32 RESTRICTED RIGHTS LEGEND 33 34 Use, reproduction and disclosure by the US Government is 35 subject to restrictions as set forth in subparagraphs (a) 36 and (c) of the Commercial Computer Software - Restricted 37 Rights clause in FAR 52.227-19. 38 39 Gaussian, Inc. 40 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 41 42 43 --------------------------------------------------------------- 44 Warning -- This program may not be used in any manner that 45 competes with the business of Gaussian, Inc. or will provide 46 assistance to any competitor of Gaussian, Inc. The licensee 47 of this program is prohibited from giving any competitor of 48 Gaussian, Inc. access to this program. By using this program, 49 the user acknowledges that Gaussian, Inc. is engaged in the 50 business of creating and licensing software in the field of 51 computational chemistry and represents and warrants to the 52 licensee that it is not a competitor of Gaussian, Inc. and that 53 it will not use this program in any manner prohibited above. 54 --------------------------------------------------------------- 55 56 57 Cite this work as: 58 Gaussian 16, Revision A.03, 59 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 60 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 61 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 62 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 63 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 64 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 65 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 66 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 67 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 68 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 69 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 70 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 71 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 72 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 73 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 74 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. 75 76 ****************************************** 77 Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 78 4-Apr-2018 79 ****************************************** 80 %chk=PhCCCC.chk 81 %mem=400MB 82 %nproc=1 83 Will use up to 1 processors via shared memory. 84 ------------------- 85 #p b3lyp/sto-3g opt 86 ------------------- 87 1/18=20,19=15,26=3,38=1/1,3; 88 2/9=110,12=2,17=6,18=5,40=1/2; 89 3/6=3,11=2,25=1,30=1,71=1,74=-5/1,2,3; 90 4//1; 91 5/5=2,38=5/2; 92 6/7=2,8=2,9=2,10=2,28=1/1; 93 7//1,2,3,16; 94 1/18=20,19=15,26=3/3(2); 95 2/9=110/2; 96 99//99; 97 2/9=110/2; 98 3/6=3,11=2,25=1,30=1,71=1,74=-5/1,2,3; 99 4/5=5,16=3,69=1/1; 100 5/5=2,38=5/2; 101 7//1,2,3,16; 102 1/18=20,19=15,26=3/3(-5); 103 2/9=110/2; 104 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 105 99/9=1/99; 106 Leave Link 1 at Wed Apr 4 10:18:37 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.1 107 (Enter /software/Gaussian16/g16_sse4/g16/l101.exe) 108 ------------------- 109 Title Card Required 110 ------------------- 111 Symbolic Z-matrix: 112 Charge = 0 Multiplicity = 1 113 C 114 C 1 B1 115 C 2 B2 1 A1 116 C 3 B3 2 A2 1 D1 0 117 C 4 B4 3 A3 2 D2 0 118 H 2 B5 1 A4 5 D3 0 119 H 3 B6 2 A5 1 D4 0 120 H 5 B7 4 A6 3 D5 0 121 C 4 B8 3 A7 2 D6 0 122 C 9 B9 4 A8 3 D7 0 123 H 10 B10 9 A9 4 D8 0 124 H 9 B11 4 A10 3 D9 0 125 H 10 B12 9 A11 4 D10 0 126 C 1 B13 2 A12 3 D11 0 127 H 14 B14 1 A13 2 D12 0 128 C 14 B15 1 A14 2 D13 0 129 H 16 B16 14 A15 1 D14 0 130 H 16 B17 14 A16 1 D15 0 131 C 5 B18 4 A17 3 D16 0 132 H 19 B19 5 A18 4 D17 0 133 Variables: 134 B1 1.39156 135 B2 1.3892 136 B3 1.36618 137 B4 1.39156 138 B5 1.09492 139 B6 1.09599 140 B7 1.09492 141 B8 1.48585 142 B9 1.34293 143 B10 1.10355 144 B11 1.0983 145 B12 1.07 146 B13 1.48585 147 B14 1.0983 148 B15 1.34293 149 B16 1.10355 150 B17 1.07 151 B18 1.3892 152 B19 1.09599 153 A1 120.26062 154 A2 119.60308 155 A3 120.13631 156 A4 119.89927 157 A5 119.94428 158 A6 119.89927 159 A7 119.97332 160 A8 123.60169 161 A9 119.56877 162 A10 115.51295 163 A11 122.34164 164 A12 119.89037 165 A13 115.51295 166 A14 123.60169 167 A15 119.56877 168 A16 122.34164 169 A17 120.26062 170 A18 119.94428 171 D1 0. 172 D2 0. 173 D3 180. 174 D4 180. 175 D5 180. 176 D6 180. 177 D7 180. 178 D8 0. 179 D9 0. 180 D10 180. 181 D11 180. 182 D12 180. 183 D13 0. 184 D14 0. 185 D15 180. 186 D16 0. 187 D17 180. 188 189 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 191 NAtoms= 20 NQM= 20 NQMF= 0 NMMI= 0 NMMIF= 0 192 NMic= 0 NMicF= 0. 193 Isotopes and Nuclear Properties: 194 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) 195 in nuclear magnetons) 196 197 Atom 1 2 3 4 5 6 7 8 9 10 198 IAtWgt= 12 12 12 12 12 1 1 1 12 12 199 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 200 NucSpn= 0 0 0 0 0 1 1 1 0 0 201 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 202 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 203 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 204 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 205 206 Atom 11 12 13 14 15 16 17 18 19 20 207 IAtWgt= 1 1 1 12 1 12 1 1 12 1 208 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 209 NucSpn= 1 1 1 0 1 0 1 1 0 1 210 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 211 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 212 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 213 AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 214 Leave Link 101 at Wed Apr 4 10:18:38 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.2 215 (Enter /software/Gaussian16/g16_sse4/g16/l103.exe) 216 217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 218 Berny optimization. 219 Initialization pass. 220 ---------------------------- 221 ! Initial Parameters ! 222 ! (Angstroms and Degrees) ! 223 -------------------------- -------------------------- 224 ! Name Definition Value Derivative Info. ! 225 -------------------------------------------------------------------------------- 226 ! R1 R(1,2) 1.3916 estimate D2E/DX2 ! 227 ! R2 R(1,14) 1.4859 estimate D2E/DX2 ! 228 ! R3 R(1,19) 1.3662 estimate D2E/DX2 ! 229 ! R4 R(2,3) 1.3892 estimate D2E/DX2 ! 230 ! R5 R(2,6) 1.0949 estimate D2E/DX2 ! 231 ! R6 R(3,4) 1.3662 estimate D2E/DX2 ! 232 ! R7 R(3,7) 1.096 estimate D2E/DX2 ! 233 ! R8 R(4,5) 1.3916 estimate D2E/DX2 ! 234 ! R9 R(4,9) 1.4859 estimate D2E/DX2 ! 235 ! R10 R(5,8) 1.0949 estimate D2E/DX2 ! 236 ! R11 R(5,19) 1.3892 estimate D2E/DX2 ! 237 ! R12 R(9,10) 1.3429 estimate D2E/DX2 ! 238 ! R13 R(9,12) 1.0983 estimate D2E/DX2 ! 239 ! R14 R(10,11) 1.1035 estimate D2E/DX2 ! 240 ! R15 R(10,13) 1.07 estimate D2E/DX2 ! 241 ! R16 R(14,15) 1.0983 estimate D2E/DX2 ! 242 ! R17 R(14,16) 1.3429 estimate D2E/DX2 ! 243 ! R18 R(16,17) 1.1035 estimate D2E/DX2 ! 244 ! R19 R(16,18) 1.07 estimate D2E/DX2 ! 245 ! R20 R(19,20) 1.096 estimate D2E/DX2 ! 246 ! A1 A(2,1,14) 119.8904 estimate D2E/DX2 ! 247 ! A2 A(2,1,19) 120.1363 estimate D2E/DX2 ! 248 ! A3 A(14,1,19) 119.9733 estimate D2E/DX2 ! 249 ! A4 A(1,2,3) 120.2606 estimate D2E/DX2 ! 250 ! A5 A(1,2,6) 119.8993 estimate D2E/DX2 ! 251 ! A6 A(3,2,6) 119.8401 estimate D2E/DX2 ! 252 ! A7 A(2,3,4) 119.6031 estimate D2E/DX2 ! 253 ! A8 A(2,3,7) 119.9443 estimate D2E/DX2 ! 254 ! A9 A(4,3,7) 120.4526 estimate D2E/DX2 ! 255 ! A10 A(3,4,5) 120.1363 estimate D2E/DX2 ! 256 ! A11 A(3,4,9) 119.9733 estimate D2E/DX2 ! 257 ! A12 A(5,4,9) 119.8904 estimate D2E/DX2 ! 258 ! A13 A(4,5,8) 119.8993 estimate D2E/DX2 ! 259 ! A14 A(4,5,19) 120.2606 estimate D2E/DX2 ! 260 ! A15 A(8,5,19) 119.8401 estimate D2E/DX2 ! 261 ! A16 A(4,9,10) 123.6017 estimate D2E/DX2 ! 262 ! A17 A(4,9,12) 115.5129 estimate D2E/DX2 ! 263 ! A18 A(10,9,12) 120.8854 estimate D2E/DX2 ! 264 ! A19 A(9,10,11) 119.5688 estimate D2E/DX2 ! 265 ! A20 A(9,10,13) 122.3416 estimate D2E/DX2 ! 266 ! A21 A(11,10,13) 118.0896 estimate D2E/DX2 ! 267 ! A22 A(1,14,15) 115.5129 estimate D2E/DX2 ! 268 ! A23 A(1,14,16) 123.6017 estimate D2E/DX2 ! 269 ! A24 A(15,14,16) 120.8854 estimate D2E/DX2 ! 270 ! A25 A(14,16,17) 119.5688 estimate D2E/DX2 ! 271 ! A26 A(14,16,18) 122.3416 estimate D2E/DX2 ! 272 ! A27 A(17,16,18) 118.0896 estimate D2E/DX2 ! 273 ! A28 A(1,19,5) 119.6031 estimate D2E/DX2 ! 274 ! A29 A(1,19,20) 120.4526 estimate D2E/DX2 ! 275 ! A30 A(5,19,20) 119.9443 estimate D2E/DX2 ! 276 ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! 277 ! D2 D(14,1,2,6) 0.0 estimate D2E/DX2 ! 278 ! D3 D(19,1,2,3) 0.0 estimate D2E/DX2 ! 279 ! D4 D(19,1,2,6) 180.0 estimate D2E/DX2 ! 280 ! D5 D(2,1,14,15) 180.0 estimate D2E/DX2 ! 281 ! D6 D(2,1,14,16) 0.0 estimate D2E/DX2 ! 282 ! D7 D(19,1,14,15) 0.0 estimate D2E/DX2 ! 283 ! D8 D(19,1,14,16) 180.0 estimate D2E/DX2 ! 284 ! D9 D(2,1,19,5) 0.0 estimate D2E/DX2 ! 285 ! D10 D(2,1,19,20) 180.0 estimate D2E/DX2 ! 286 ! D11 D(14,1,19,5) 180.0 estimate D2E/DX2 ! 287 ! D12 D(14,1,19,20) 0.0 estimate D2E/DX2 ! 288 ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! 289 ! D14 D(1,2,3,7) 180.0 estimate D2E/DX2 ! 290 ! D15 D(6,2,3,4) 180.0 estimate D2E/DX2 ! 291 ! D16 D(6,2,3,7) 0.0 estimate D2E/DX2 ! 292 ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! 293 ! D18 D(2,3,4,9) 180.0 estimate D2E/DX2 ! 294 ! D19 D(7,3,4,5) 180.0 estimate D2E/DX2 ! 295 ! D20 D(7,3,4,9) 0.0 estimate D2E/DX2 ! 296 ! D21 D(3,4,5,8) 180.0 estimate D2E/DX2 ! 297 ! D22 D(3,4,5,19) 0.0 estimate D2E/DX2 ! 298 ! D23 D(9,4,5,8) 0.0 estimate D2E/DX2 ! 299 ! D24 D(9,4,5,19) 180.0 estimate D2E/DX2 ! 300 ! D25 D(3,4,9,10) 180.0 estimate D2E/DX2 ! 301 ! D26 D(3,4,9,12) 0.0 estimate D2E/DX2 ! 302 ! D27 D(5,4,9,10) 0.0 estimate D2E/DX2 ! 303 ! D28 D(5,4,9,12) 180.0 estimate D2E/DX2 ! 304 ! D29 D(4,5,19,1) 0.0 estimate D2E/DX2 ! 305 ! D30 D(4,5,19,20) 180.0 estimate D2E/DX2 ! 306 ! D31 D(8,5,19,1) 180.0 estimate D2E/DX2 ! 307 ! D32 D(8,5,19,20) 0.0 estimate D2E/DX2 ! 308 ! D33 D(4,9,10,11) 0.0 estimate D2E/DX2 ! 309 ! D34 D(4,9,10,13) 180.0 estimate D2E/DX2 ! 310 ! D35 D(12,9,10,11) 180.0 estimate D2E/DX2 ! 311 ! D36 D(12,9,10,13) 0.0 estimate D2E/DX2 ! 312 ! D37 D(1,14,16,17) 0.0 estimate D2E/DX2 ! 313 ! D38 D(1,14,16,18) 180.0 estimate D2E/DX2 ! 314 ! D39 D(15,14,16,17) 180.0 estimate D2E/DX2 ! 315 ! D40 D(15,14,16,18) 0.0 estimate D2E/DX2 ! 316 -------------------------------------------------------------------------------- 317 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 318 Number of steps in this run= 100 maximum allowed number of steps= 120. 319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 320 321 Leave Link 103 at Wed Apr 4 10:18:38 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 322 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe) 323 Input orientation: 324 --------------------------------------------------------------------- 325 Center Atomic Atomic Coordinates (Angstroms) 326 Number Number Type X Y Z 327 --------------------------------------------------------------------- 328 1 6 0 0.000000 0.000000 0.000000 329 2 6 0 0.000000 0.000000 1.391558 330 3 6 0 1.199912 0.000000 2.091623 331 4 6 0 2.381427 0.000000 1.405722 332 5 6 0 2.381427 0.000000 0.014165 333 6 1 0 -0.949187 0.000000 1.937349 334 7 1 0 1.193861 0.000000 3.187592 335 8 1 0 3.330614 0.000000 -0.531626 336 9 6 0 3.669632 0.000000 2.146185 337 10 6 0 4.871380 0.000000 1.546808 338 11 1 0 4.930305 0.000000 0.444834 339 12 1 0 3.585803 0.000000 3.241279 340 13 1 0 5.787099 0.000000 2.100305 341 14 6 0 -1.288205 0.000000 -0.740463 342 15 1 0 -1.204377 0.000000 -1.835557 343 16 6 0 -2.489953 0.000000 -0.141086 344 17 1 0 -2.548878 0.000000 0.960888 345 18 1 0 -3.405672 0.000000 -0.694583 346 19 6 0 1.181515 0.000000 -0.685901 347 20 1 0 1.187566 0.000000 -1.781870 348 --------------------------------------------------------------------- 349 Distance matrix (angstroms): 350 1 2 3 4 5 351 1 C 0.000000 352 2 C 1.391558 0.000000 353 3 C 2.411364 1.389201 0.000000 354 4 C 2.765366 2.381469 1.366177 0.000000 355 5 C 2.381469 2.751073 2.389940 1.391558 0.000000 356 6 H 2.157377 1.094918 2.154629 3.372776 3.845988 357 7 H 3.403828 2.156628 1.095985 2.141349 3.388356 358 8 H 3.372776 3.845988 3.379546 2.157377 1.094918 359 9 C 4.251154 3.746420 2.470323 1.485853 2.490981 360 10 C 5.111062 4.873853 3.711671 2.493947 2.923844 361 11 H 4.950332 5.020378 4.077714 2.723984 2.585006 362 12 H 4.833620 4.034781 2.648431 2.195403 3.444531 363 13 H 6.156443 5.830337 4.587195 3.475780 3.993818 364 14 C 1.485853 2.490981 3.769806 4.251154 3.746420 365 15 H 2.195403 3.444531 4.604709 4.833620 4.034781 366 16 C 2.493947 2.923844 4.312782 5.111062 4.873853 367 17 H 2.723984 2.585006 3.915608 4.950332 5.020378 368 18 H 3.475780 3.993818 5.382782 6.156443 5.830337 369 19 C 1.366177 2.389940 2.777585 2.411364 1.389201 370 20 H 2.141349 3.388356 3.873513 3.403828 2.156628 371 6 7 8 9 10 372 6 H 0.000000 373 7 H 2.481081 0.000000 374 8 H 4.940905 4.289324 0.000000 375 9 C 4.623538 2.685884 2.699186 0.000000 376 10 C 5.833654 4.026949 2.587247 1.342926 0.000000 377 11 H 6.065973 4.635055 1.874163 2.117520 1.103548 378 12 H 4.718726 2.392545 3.781526 1.098298 2.126955 379 13 H 6.738257 4.720173 3.600191 2.117963 1.070000 380 14 C 2.699186 4.646533 4.623538 5.736976 6.570548 381 15 H 3.781526 5.566289 4.718726 6.293666 6.953791 382 16 C 2.587247 4.964935 5.833654 6.570548 7.552364 383 17 H 1.874163 4.355032 6.065973 6.330466 7.443355 384 18 H 3.600191 6.018885 6.738257 7.624296 8.575163 385 19 C 3.379546 3.873513 2.154629 3.769806 4.312782 386 20 H 4.289324 4.969466 2.481081 4.646533 4.964935 387 11 12 13 14 15 388 11 H 0.000000 389 12 H 3.102868 0.000000 390 13 H 1.864049 2.479420 0.000000 391 14 C 6.330466 6.293666 7.624296 0.000000 392 15 H 6.544807 6.979978 8.023200 1.098298 0.000000 393 16 C 7.443355 6.953791 8.575163 1.342926 2.126955 394 17 H 7.496966 6.544807 8.413488 2.117520 3.102868 395 18 H 8.413488 8.023200 9.608248 2.117963 2.479420 396 19 C 3.915608 4.604709 5.382782 2.470323 2.648431 397 20 H 4.355032 5.566289 6.018885 2.685884 2.392545 398 16 17 18 19 20 399 16 C 0.000000 400 17 H 1.103548 0.000000 401 18 H 1.070000 1.864049 0.000000 402 19 C 3.711671 4.077714 4.587195 0.000000 403 20 H 4.026949 4.635055 4.720173 1.095985 0.000000 404 Stoichiometry C10H10 405 Framework group C2H[SGH(C10H10)] 406 Deg. of freedom 19 407 Full point group C2H NOp 4 408 Largest Abelian subgroup C2H NOp 4 409 Largest concise Abelian subgroup C2 NOp 2 410 Standard orientation: 411 --------------------------------------------------------------------- 412 Center Atomic Atomic Coordinates (Angstroms) 413 Number Number Type X Y Z 414 --------------------------------------------------------------------- 415 1 6 0 1.205666 0.676891 -0.000000 416 2 6 0 0.002200 1.375535 -0.000000 417 3 6 0 -1.205666 0.689286 0.000000 418 4 6 0 -1.205666 -0.676891 -0.000000 419 5 6 0 -0.002200 -1.375535 -0.000000 420 6 1 0 0.006730 2.470443 -0.000000 421 7 1 0 -2.150459 1.244759 0.000000 422 8 1 0 -0.006730 -2.470443 -0.000000 423 9 6 0 -2.492798 -1.419218 0.000000 424 10 6 0 -2.577785 -2.759452 0.000000 425 11 1 0 -1.654345 -3.363669 0.000000 426 12 1 0 -3.397785 -0.796919 0.000000 427 13 1 0 -3.516212 -3.273509 0.000000 428 14 6 0 2.492798 1.419218 0.000000 429 15 1 0 3.397785 0.796919 0.000000 430 16 6 0 2.577785 2.759452 0.000000 431 17 1 0 1.654345 3.363669 0.000000 432 18 1 0 3.516212 3.273509 0.000000 433 19 6 0 1.205666 -0.689286 0.000000 434 20 1 0 2.150459 -1.244759 0.000000 435 --------------------------------------------------------------------- 436 Rotational constants (GHZ): 4.6786942 0.7288286 0.6305967 437 Leave Link 202 at Wed Apr 4 10:18:38 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 438 (Enter /software/Gaussian16/g16_sse4/g16/l301.exe) 439 Standard basis: STO-3G (5D, 7F) 440 Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 441 There are 25 symmetry adapted cartesian basis functions of AG symmetry. 442 There are 5 symmetry adapted cartesian basis functions of BG symmetry. 443 There are 5 symmetry adapted cartesian basis functions of AU symmetry. 444 There are 25 symmetry adapted cartesian basis functions of BU symmetry. 445 There are 25 symmetry adapted basis functions of AG symmetry. 446 There are 5 symmetry adapted basis functions of BG symmetry. 447 There are 5 symmetry adapted basis functions of AU symmetry. 448 There are 25 symmetry adapted basis functions of BU symmetry. 449 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 450 35 alpha electrons 35 beta electrons 451 nuclear repulsion energy 455.3072831857 Hartrees. 452 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 453 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 454 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 455 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F 456 Integral buffers will be 131072 words long. 457 Raffenetti 2 integral format. 458 Two-electron integral symmetry is turned on. 459 Leave Link 301 at Wed Apr 4 10:18:38 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1 460 (Enter /software/Gaussian16/g16_sse4/g16/l302.exe) 461 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 462 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. 463 One-electron integrals computed using PRISM. 464 One-electron integral symmetry used in STVInt 465 NBasis= 60 RedAO= T EigKep= 1.64D-01 NBF= 25 5 5 25 466 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25 467 Precomputing XC quadrature grid using 468 IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. 469 Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 470 NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20. 471 Leave Link 302 at Wed Apr 4 10:18:38 2018, MaxMem= 52428800 cpu: 0.6 elap: 0.5 472 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe) 473 DipDrv: MaxL=1. 474 Leave Link 303 at Wed Apr 4 10:18:38 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 475 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe) 476 ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 477 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. 478 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 479 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 480 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 481 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T 482 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 483 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 484 Petite list used in FoFCou. 485 Harris En= -382.191498862522 486 JPrj=0 DoOrth=F DoCkMO=F. 487 Initial guess orbital symmetries: 488 Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) 489 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) 490 (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (AG) (BU) 491 (AG) (BG) (AU) (BG) (BG) 492 Virtual (AU) (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) 493 (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) 494 (AG) (AG) (BU) (AG) (BU) 495 The electronic state of the initial guess is 1-AG. 496 Leave Link 401 at Wed Apr 4 10:18:39 2018, MaxMem= 52428800 cpu: 1.1 elap: 1.1 497 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe) 498 Keep R1 ints in memory in symmetry-blocked form, NReq=2566258. 499 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 500 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T 501 wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 502 NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 503 Petite list used in FoFCou. 504 Closed shell SCF: 505 Using DIIS extrapolation, IDIIS= 1040. 506 NGot= 52428800 LenX= 51908911 LenY= 51904870 507 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. 508 Requested convergence on MAX density matrix=1.00D-06. 509 Requested convergence on energy=1.00D-06. 510 No special actions if energy rises. 511 Integral accuracy reduced to 1.0D-05 until final iterations. 512 513 Cycle 1 Pass 0 IDiag 1: 514 E= -382.238710471769 515 DIIS: error= 1.88D-02 at cycle 1 NSaved= 1. 516 NSaved= 1 IEnMin= 1 EnMin= -382.238710471769 IErMin= 1 ErrMin= 1.88D-02 517 ErrMax= 1.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-02 BMatP= 4.01D-02 518 IDIUse=3 WtCom= 8.12D-01 WtEn= 1.88D-01 519 Coeff-Com: 0.100D+01 520 Coeff-En: 0.100D+01 521 Coeff: 0.100D+01 522 Gap= 0.200 Goal= None Shift= 0.000 523 GapD= 0.200 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. 524 Damping current iteration by 5.00D-01 525 RMSDP=7.90D-03 MaxDP=1.03D-01 OVMax= 3.21D-02 526 527 Cycle 2 Pass 0 IDiag 1: 528 E= -382.268968159677 Delta-E= -0.030257687908 Rises=F Damp=T 529 DIIS: error= 5.49D-03 at cycle 2 NSaved= 2. 530 NSaved= 2 IEnMin= 2 EnMin= -382.268968159677 IErMin= 2 ErrMin= 5.49D-03 531 ErrMax= 5.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-03 BMatP= 4.01D-02 532 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.49D-02 533 Coeff-Com: -0.245D+00 0.124D+01 534 Coeff-En: 0.000D+00 0.100D+01 535 Coeff: -0.231D+00 0.123D+01 536 Gap= 0.201 Goal= None Shift= 0.000 537 RMSDP=1.97D-03 MaxDP=3.59D-02 DE=-3.03D-02 OVMax= 4.84D-02 538 539 Cycle 3 Pass 0 IDiag 1: 540 E= -382.290488973909 Delta-E= -0.021520814232 Rises=F Damp=F 541 DIIS: error= 8.75D-03 at cycle 3 NSaved= 3. 542 NSaved= 3 IEnMin= 3 EnMin= -382.290488973909 IErMin= 2 ErrMin= 5.49D-03 543 ErrMax= 8.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-03 BMatP= 3.17D-03 544 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.75D-02 545 Coeff-Com: -0.182D+00 0.751D+00 0.432D+00 546 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 547 Coeff: -0.166D+00 0.685D+00 0.481D+00 548 Gap= 0.200 Goal= None Shift= 0.000 549 RMSDP=1.45D-03 MaxDP=3.65D-02 DE=-2.15D-02 OVMax= 2.96D-02 550 551 Cycle 4 Pass 0 IDiag 1: 552 E= -382.293890680523 Delta-E= -0.003401706614 Rises=F Damp=F 553 DIIS: error= 2.91D-03 at cycle 4 NSaved= 4. 554 NSaved= 4 IEnMin= 4 EnMin= -382.293890680523 IErMin= 4 ErrMin= 2.91D-03 555 ErrMax= 2.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-04 BMatP= 2.97D-03 556 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.91D-02 557 Coeff-Com: -0.900D-02 0.237D-01 0.247D+00 0.738D+00 558 Coeff-En: 0.000D+00 0.000D+00 0.105D+00 0.895D+00 559 Coeff: -0.873D-02 0.230D-01 0.243D+00 0.743D+00 560 Gap= 0.201 Goal= None Shift= 0.000 561 RMSDP=3.70D-04 MaxDP=9.31D-03 DE=-3.40D-03 OVMax= 8.02D-03 562 563 Cycle 5 Pass 0 IDiag 1: 564 E= -382.294275780266 Delta-E= -0.000385099743 Rises=F Damp=F 565 DIIS: error= 2.58D-04 at cycle 5 NSaved= 5. 566 NSaved= 5 IEnMin= 5 EnMin= -382.294275780266 IErMin= 5 ErrMin= 2.58D-04 567 ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-06 BMatP= 3.04D-04 568 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 569 Coeff-Com: -0.268D-02 0.414D-02 0.124D+00 0.396D+00 0.479D+00 570 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 571 Coeff: -0.267D-02 0.413D-02 0.123D+00 0.395D+00 0.481D+00 572 Gap= 0.201 Goal= None Shift= 0.000 573 RMSDP=4.15D-05 MaxDP=6.40D-04 DE=-3.85D-04 OVMax= 5.40D-04 574 575 Cycle 6 Pass 0 IDiag 1: 576 E= -382.294280317902 Delta-E= -0.000004537635 Rises=F Damp=F 577 DIIS: error= 1.83D-05 at cycle 6 NSaved= 6. 578 NSaved= 6 IEnMin= 6 EnMin= -382.294280317902 IErMin= 6 ErrMin= 1.83D-05 579 ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-09 BMatP= 3.78D-06 580 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 581 Coeff-Com: 0.665D-04-0.352D-03 0.488D-02 0.148D-01 0.510D-01 0.930D+00 582 Coeff: 0.665D-04-0.352D-03 0.488D-02 0.148D-01 0.510D-01 0.930D+00 583 Gap= 0.201 Goal= None Shift= 0.000 584 RMSDP=3.11D-06 MaxDP=3.73D-05 DE=-4.54D-06 OVMax= 8.53D-05 585 586 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. 587 Cycle 7 Pass 1 IDiag 1: 588 E= -382.294279144742 Delta-E= 0.000001173159 Rises=F Damp=F 589 DIIS: error= 3.74D-06 at cycle 1 NSaved= 1. 590 NSaved= 1 IEnMin= 1 EnMin= -382.294279144742 IErMin= 1 ErrMin= 3.74D-06 591 ErrMax= 3.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-10 BMatP= 9.28D-10 592 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 593 Coeff-Com: 0.100D+01 594 Coeff: 0.100D+01 595 Gap= 0.201 Goal= None Shift= 0.000 596 RMSDP=3.11D-06 MaxDP=3.73D-05 DE= 1.17D-06 OVMax= 1.54D-05 597 598 Cycle 8 Pass 1 IDiag 1: 599 E= -382.294279145135 Delta-E= -0.000000000393 Rises=F Damp=F 600 DIIS: error= 3.03D-06 at cycle 2 NSaved= 2. 601 NSaved= 2 IEnMin= 2 EnMin= -382.294279145135 IErMin= 2 ErrMin= 3.03D-06 602 ErrMax= 3.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-10 BMatP= 9.28D-10 603 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 604 Coeff-Com: 0.466D+00 0.534D+00 605 Coeff: 0.466D+00 0.534D+00 606 Gap= 0.201 Goal= None Shift= 0.000 607 RMSDP=7.35D-07 MaxDP=7.62D-06 DE=-3.93D-10 OVMax= 1.30D-05 608 609 Cycle 9 Pass 1 IDiag 1: 610 E= -382.294279146188 Delta-E= -0.000000001053 Rises=F Damp=F 611 DIIS: error= 7.47D-07 at cycle 3 NSaved= 3. 612 NSaved= 3 IEnMin= 3 EnMin= -382.294279146188 IErMin= 3 ErrMin= 7.47D-07 613 ErrMax= 7.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 7.12D-10 614 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 615 Coeff-Com: 0.206D+00 0.252D+00 0.542D+00 616 Coeff: 0.206D+00 0.252D+00 0.542D+00 617 Gap= 0.201 Goal= None Shift= 0.000 618 RMSDP=1.33D-07 MaxDP=3.31D-06 DE=-1.05D-09 OVMax= 2.52D-06 619 620 Cycle 10 Pass 1 IDiag 1: 621 E= -382.294279146202 Delta-E= -0.000000000015 Rises=F Damp=F 622 DIIS: error= 3.77D-07 at cycle 4 NSaved= 4. 623 NSaved= 4 IEnMin= 4 EnMin= -382.294279146202 IErMin= 4 ErrMin= 3.77D-07 624 ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-12 BMatP= 1.89D-11 625 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 626 Coeff-Com: -0.607D-03 0.117D-01 0.346D+00 0.643D+00 627 Coeff: -0.607D-03 0.117D-01 0.346D+00 0.643D+00 628 Gap= 0.201 Goal= None Shift= 0.000 629 RMSDP=4.82D-08 MaxDP=1.15D-06 DE=-1.46D-11 OVMax= 1.11D-06 630 631 Cycle 11 Pass 1 IDiag 1: 632 E= -382.294279146211 Delta-E= -0.000000000009 Rises=F Damp=F 633 DIIS: error= 6.73D-08 at cycle 5 NSaved= 5. 634 NSaved= 5 IEnMin= 5 EnMin= -382.294279146211 IErMin= 5 ErrMin= 6.73D-08 635 ErrMax= 6.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-13 BMatP= 5.22D-12 636 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 637 Coeff-Com: -0.882D-02-0.411D-02 0.165D+00 0.343D+00 0.505D+00 638 Coeff: -0.882D-02-0.411D-02 0.165D+00 0.343D+00 0.505D+00 639 Gap= 0.201 Goal= None Shift= 0.000 640 RMSDP=1.02D-08 MaxDP=1.70D-07 DE=-9.09D-12 OVMax= 1.44D-07 641 642 Cycle 12 Pass 1 IDiag 1: 643 E= -382.294279146210 Delta-E= 0.000000000001 Rises=F Damp=F 644 DIIS: error= 5.41D-09 at cycle 6 NSaved= 6. 645 NSaved= 6 IEnMin= 5 EnMin= -382.294279146211 IErMin= 6 ErrMin= 5.41D-09 646 ErrMax= 5.41D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-15 BMatP= 2.22D-13 647 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 648 Coeff-Com: -0.175D-02-0.152D-02 0.134D-01 0.278D-01 0.102D+00 0.860D+00 649 Coeff: -0.175D-02-0.152D-02 0.134D-01 0.278D-01 0.102D+00 0.860D+00 650 Gap= 0.201 Goal= None Shift= 0.000 651 RMSDP=1.26D-09 MaxDP=1.27D-08 DE= 1.25D-12 OVMax= 1.97D-08 652 653 SCF Done: E(RB3LYP) = -382.294279146 A.U. after 12 cycles 654 NFock= 12 Conv=0.13D-08 -V/T= 2.0160 655 KE= 3.762731372601D+02 PE=-1.795331837111D+03 EE= 5.814571375185D+02 656 Leave Link 502 at Wed Apr 4 10:18:47 2018, MaxMem= 52428800 cpu: 7.2 elap: 7.2 657 (Enter /software/Gaussian16/g16_sse4/g16/l601.exe) 658 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. 659 660 ********************************************************************** 661 662 Population analysis using the SCF density. 663 664 ********************************************************************** 665 666 Orbital symmetries: 667 Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) 668 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) 669 (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) 670 (AG) (BG) (AU) (BG) (BG) 671 Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) 672 (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) 673 (AG) (AG) (BU) (AG) (BU) 674 The electronic state is 1-AG. 675 Alpha occ. eigenvalues -- -10.01922 -10.01915 -10.00733 -10.00728 -10.00558 676 Alpha occ. eigenvalues -- -10.00557 -10.00551 -10.00540 -9.98966 -9.98966 677 Alpha occ. eigenvalues -- -0.82796 -0.76365 -0.72060 -0.70924 -0.67032 678 Alpha occ. eigenvalues -- -0.59492 -0.56528 -0.53402 -0.51553 -0.46363 679 Alpha occ. eigenvalues -- -0.44625 -0.41365 -0.40271 -0.39710 -0.37822 680 Alpha occ. eigenvalues -- -0.35387 -0.34850 -0.33887 -0.31250 -0.29779 681 Alpha occ. eigenvalues -- -0.28751 -0.27004 -0.21230 -0.19997 -0.15689 682 Alpha virt. eigenvalues -- 0.04399 0.09120 0.11237 0.18909 0.29009 683 Alpha virt. eigenvalues -- 0.33877 0.33892 0.37885 0.38932 0.41782 684 Alpha virt. eigenvalues -- 0.42010 0.43101 0.46747 0.48492 0.50818 685 Alpha virt. eigenvalues -- 0.55386 0.57757 0.59385 0.62062 0.64333 686 Alpha virt. eigenvalues -- 0.66846 0.68505 0.73980 0.82245 0.84195 687 Condensed to atoms (all electrons): 688 1 2 3 4 5 6 689 1 C 4.764085 0.501507 -0.029525 -0.013122 -0.032033 -0.025389 690 2 C 0.501507 4.807310 0.511018 -0.032033 -0.013955 0.390718 691 3 C -0.029525 0.511018 4.799927 0.509405 -0.032149 -0.025601 692 4 C -0.013122 -0.032033 0.509405 4.764085 0.501507 0.001572 693 5 C -0.032033 -0.013955 -0.032149 0.501507 4.807310 0.000058 694 6 H -0.025389 0.390718 -0.025601 0.001572 0.000058 0.587035 695 7 H 0.001472 -0.025288 0.390625 -0.026214 0.001569 -0.003928 696 8 H 0.001572 0.000058 0.001515 -0.025389 0.390718 0.000002 697 9 C 0.000027 0.001087 -0.031482 0.412893 -0.027940 -0.000020 698 10 C -0.000000 -0.000010 0.000797 -0.026564 -0.007605 0.000000 699 11 H -0.000001 -0.000001 0.000027 -0.004839 -0.002522 0.000000 700 12 H -0.000001 0.000017 -0.003986 -0.025932 0.001192 -0.000001 701 13 H 0.000000 0.000000 -0.000018 0.001456 0.000067 -0.000000 702 14 C 0.412893 -0.027940 0.000950 0.000027 0.001087 -0.004316 703 15 H -0.025932 0.001192 -0.000020 -0.000001 0.000017 0.000038 704 16 C -0.026564 -0.007605 0.000045 -0.000000 -0.000010 -0.002531 705 17 H -0.004839 -0.002522 -0.000015 -0.000001 -0.000001 0.001237 706 18 H 0.001456 0.000067 -0.000000 0.000000 0.000000 -0.000014 707 19 C 0.509405 -0.032149 -0.012061 -0.029525 0.511018 0.001515 708 20 H -0.026214 0.001569 0.000035 0.001472 -0.025288 -0.000038 709 7 8 9 10 11 12 710 1 C 0.001472 0.001572 0.000027 -0.000000 -0.000001 -0.000001 711 2 C -0.025288 0.000058 0.001087 -0.000010 -0.000001 0.000017 712 3 C 0.390625 0.001515 -0.031482 0.000797 0.000027 -0.003986 713 4 C -0.026214 -0.025389 0.412893 -0.026564 -0.004839 -0.025932 714 5 C 0.001569 0.390718 -0.027940 -0.007605 -0.002522 0.001192 715 6 H -0.003928 0.000002 -0.000020 0.000000 0.000000 -0.000001 716 7 H 0.585152 -0.000038 -0.004703 0.000042 0.000001 0.001081 717 8 H -0.000038 0.587035 -0.004316 -0.002531 0.001237 0.000038 718 9 C -0.004703 -0.004316 4.800884 0.588798 -0.025300 0.386992 719 10 C 0.000042 -0.002531 0.588798 4.853158 0.385695 -0.026216 720 11 H 0.000001 0.001237 -0.025300 0.385695 0.591511 0.002047 721 12 H 0.001081 0.000038 0.386992 -0.026216 0.002047 0.593037 722 13 H -0.000003 -0.000014 -0.024199 0.393657 -0.022895 -0.004422 723 14 C -0.000018 -0.000020 0.000000 0.000000 0.000000 -0.000000 724 15 H 0.000000 -0.000001 -0.000000 0.000000 -0.000000 0.000000 725 16 C 0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 726 17 H 0.000006 0.000000 0.000000 0.000000 -0.000000 -0.000000 727 18 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 728 19 C 0.000035 -0.025601 0.000950 0.000045 -0.000015 -0.000020 729 20 H 0.000003 -0.003928 -0.000018 0.000001 0.000006 0.000000 730 13 14 15 16 17 18 731 1 C 0.000000 0.412893 -0.025932 -0.026564 -0.004839 0.001456 732 2 C 0.000000 -0.027940 0.001192 -0.007605 -0.002522 0.000067 733 3 C -0.000018 0.000950 -0.000020 0.000045 -0.000015 -0.000000 734 4 C 0.001456 0.000027 -0.000001 -0.000000 -0.000001 0.000000 735 5 C 0.000067 0.001087 0.000017 -0.000010 -0.000001 0.000000 736 6 H -0.000000 -0.004316 0.000038 -0.002531 0.001237 -0.000014 737 7 H -0.000003 -0.000018 0.000000 0.000001 0.000006 -0.000000 738 8 H -0.000014 -0.000020 -0.000001 0.000000 0.000000 -0.000000 739 9 C -0.024199 0.000000 -0.000000 0.000000 0.000000 -0.000000 740 10 C 0.393657 0.000000 0.000000 -0.000000 0.000000 0.000000 741 11 H -0.022895 0.000000 -0.000000 0.000000 -0.000000 0.000000 742 12 H -0.004422 -0.000000 0.000000 0.000000 -0.000000 -0.000000 743 13 H 0.573220 -0.000000 -0.000000 0.000000 0.000000 -0.000000 744 14 C -0.000000 4.800884 0.386992 0.588798 -0.025300 -0.024199 745 15 H -0.000000 0.386992 0.593037 -0.026216 0.002047 -0.004422 746 16 C 0.000000 0.588798 -0.026216 4.853158 0.385695 0.393657 747 17 H 0.000000 -0.025300 0.002047 0.385695 0.591511 -0.022895 748 18 H -0.000000 -0.024199 -0.004422 0.393657 -0.022895 0.573220 749 19 C -0.000000 -0.031482 -0.003986 0.000797 0.000027 -0.000018 750 20 H -0.000000 -0.004703 0.001081 0.000042 0.000001 -0.000003 751 19 20 752 1 C 0.509405 -0.026214 753 2 C -0.032149 0.001569 754 3 C -0.012061 0.000035 755 4 C -0.029525 0.001472 756 5 C 0.511018 -0.025288 757 6 H 0.001515 -0.000038 758 7 H 0.000035 0.000003 759 8 H -0.025601 -0.003928 760 9 C 0.000950 -0.000018 761 10 C 0.000045 0.000001 762 11 H -0.000015 0.000006 763 12 H -0.000020 0.000000 764 13 H -0.000000 -0.000000 765 14 C -0.031482 -0.004703 766 15 H -0.003986 0.001081 767 16 C 0.000797 0.000042 768 17 H 0.000027 0.000001 769 18 H -0.000018 -0.000003 770 19 C 4.799927 0.390625 771 20 H 0.390625 0.585152 772 Mulliken charges: 773 1 774 1 C -0.008796 775 2 C -0.073040 776 3 C -0.079486 777 4 C -0.008796 778 5 C -0.073040 779 6 H 0.079662 780 7 H 0.080206 781 8 H 0.079662 782 9 C -0.073653 783 10 C -0.159266 784 11 H 0.075048 785 12 H 0.076174 786 13 H 0.083151 787 14 C -0.073653 788 15 H 0.076174 789 16 C -0.159266 790 17 H 0.075048 791 18 H 0.083151 792 19 C -0.079486 793 20 H 0.080206 794 Sum of Mulliken charges = -0.00000 795 Mulliken charges with hydrogens summed into heavy atoms: 796 1 797 1 C -0.008796 798 2 C 0.006622 799 3 C 0.000720 800 4 C -0.008796 801 5 C 0.006622 802 9 C 0.002521 803 10 C -0.001067 804 14 C 0.002521 805 16 C -0.001067 806 19 C 0.000720 807 Electronic spatial extent (au): <R**2>= 1768.3904 808 Charge= -0.0000 electrons 809 Dipole moment (field-independent basis, Debye): 810 X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 811 Quadrupole moment (field-independent basis, Debye-Ang): 812 XX= -50.9325 YY= -50.9238 ZZ= -58.4697 813 XY= -0.6223 XZ= -0.0000 YZ= -0.0000 814 Traceless Quadrupole moment (field-independent basis, Debye-Ang): 815 XX= 2.5095 YY= 2.5182 ZZ= -5.0277 816 XY= -0.6223 XZ= -0.0000 YZ= -0.0000 817 Octapole moment (field-independent basis, Debye-Ang**2): 818 XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= 0.0000 819 XXY= -0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 820 YYZ= -0.0000 XYZ= 0.0000 821 Hexadecapole moment (field-independent basis, Debye-Ang**3): 822 XXXX= -1132.9535 YYYY= -968.6980 ZZZZ= -47.4178 XXXY= -356.7113 823 XXXZ= 0.0000 YYYX= -359.8410 YYYZ= 0.0000 ZZZX= 0.0000 824 ZZZY= 0.0000 XXYY= -348.4833 XXZZ= -226.1148 YYZZ= -191.1011 825 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -136.1590 826 N-N= 4.553072831857D+02 E-N=-1.795331837188D+03 KE= 3.762731372601D+02 827 Symmetry AG KE= 1.815960673601D+02 828 Symmetry BG KE= 7.824361799650D+00 829 Symmetry AU KE= 4.675855193727D+00 830 Symmetry BU KE= 1.821768529066D+02 831 No NMR shielding tensors so no spin-rotation constants. 832 Leave Link 601 at Wed Apr 4 10:18:47 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1 833 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe) 834 ... and contract with generalized density number 0. 835 Compute integral first derivatives. 836 Leave Link 701 at Wed Apr 4 10:18:47 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1 837 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe) 838 L702 exits ... SP integral derivatives will be done elsewhere. 839 Leave Link 702 at Wed Apr 4 10:18:47 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 840 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe) 841 Integral derivatives from FoFJK, PRISM(SPDF). 842 Compute integral first derivatives, UseDBF=F ICtDFT= 0. 843 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 844 FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F 845 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. 846 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 847 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T 848 wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 849 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 850 Petite list used in FoFCou. 851 Leave Link 703 at Wed Apr 4 10:18:49 2018, MaxMem= 52428800 cpu: 1.9 elap: 1.9 852 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe) 853 Dipole = 2.13162821D-14-1.77635684D-15 2.70442244D-32 854 ***** Axes restored to original set ***** 855 ------------------------------------------------------------------- 856 Center Atomic Forces (Hartrees/Bohr) 857 Number Number X Y Z 858 ------------------------------------------------------------------- 859 1 6 -0.050454775 0.000000000 0.000584594 860 2 6 -0.007206285 0.000000000 0.023882303 861 3 6 -0.038663042 0.000000000 0.029634909 862 4 6 0.050454775 -0.000000000 -0.000584594 863 5 6 0.007206285 -0.000000000 -0.023882303 864 6 1 0.001092829 -0.000000000 0.001407605 865 7 1 0.000683850 -0.000000000 0.001353197 866 8 1 -0.001092829 0.000000000 -0.001407605 867 9 6 0.010369489 -0.000000000 0.002866627 868 10 6 -0.019253154 0.000000000 -0.013633117 869 11 1 0.006362379 -0.000000000 0.008421763 870 12 1 0.001213804 -0.000000000 0.001268362 871 13 1 0.019467116 -0.000000000 0.010360994 872 14 6 -0.010369489 0.000000000 -0.002866627 873 15 1 -0.001213804 0.000000000 -0.001268362 874 16 6 0.019253154 -0.000000000 0.013633117 875 17 1 -0.006362379 0.000000000 -0.008421763 876 18 1 -0.019467116 0.000000000 -0.010360994 877 19 6 0.038663042 -0.000000000 -0.029634909 878 20 1 -0.000683850 0.000000000 -0.001353197 879 ------------------------------------------------------------------- 880 Cartesian Forces: Max 0.050454775 RMS 0.015077523 881 Leave Link 716 at Wed Apr 4 10:18:49 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 882 (Enter /software/Gaussian16/g16_sse4/g16/l103.exe) 883 884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 885 Berny optimization. 886 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. 887 Internal Forces: Max 0.060679757 RMS 0.012894102 888 Search for a local minimum. 889 Step number 1 out of a maximum of 100 890 All quantities printed in internal units (Hartrees-Bohrs-Radians) 891 RMS Force = .12894D-01 SwitMx=.10000D-02 MixMth= 1 892 Mixed Optimization -- RFO/linear search 893 Second derivative matrix not updated -- first step. 894 ITU= 0 895 Eigenvalues --- 0.00953 0.00953 0.01898 0.01946 0.01946 896 Eigenvalues --- 0.01956 0.02216 0.02216 0.02216 0.02322 897 Eigenvalues --- 0.02385 0.02407 0.02428 0.02844 0.02844 898 Eigenvalues --- 0.02844 0.02844 0.16000 0.16000 0.16000 899 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 900 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 901 Eigenvalues --- 0.22990 0.24000 0.25000 0.25000 0.33293 902 Eigenvalues --- 0.33293 0.33871 0.33871 0.33908 0.33908 903 Eigenvalues --- 0.34130 0.34130 0.34250 0.34250 0.37230 904 Eigenvalues --- 0.37230 0.42732 0.44617 0.47049 0.47458 905 Eigenvalues --- 0.49619 0.51718 0.56554 0.56554 906 RFO step: Lambda=-3.47459112D-02 EMin= 9.53087462D-03 907 Linear search not attempted -- first point. 908 Maximum step size ( 0.300) exceeded in Quadratic search. 909 -- Step size scaled by 0.998 910 Iteration 1 RMS(Cart)= 0.13698561 RMS(Int)= 0.00323336 911 Iteration 2 RMS(Cart)= 0.00465634 RMS(Int)= 0.00000546 912 Iteration 3 RMS(Cart)= 0.00001461 RMS(Int)= 0.00000000 913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 914 ITry= 1 IFail=0 DXMaxC= 5.56D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F 915 ClnCor: largest displacement from symmetrization is 1.44D-09 for atom 17. 916 Variable Old X -DE/DX Delta X Delta X Delta X New X 917 (Linear) (Quad) (Total) 918 R1 2.62966 0.03249 0.00000 0.06420 0.06420 2.69386 919 R2 2.80785 0.02037 0.00000 0.05441 0.05441 2.86226 920 R3 2.58170 0.06068 0.00000 0.10976 0.10976 2.69146 921 R4 2.62521 0.01950 0.00000 0.03822 0.03822 2.66343 922 R5 2.06909 -0.00025 0.00000 -0.00065 -0.00065 2.06844 923 R6 2.58170 0.06068 0.00000 0.10976 0.10976 2.69146 924 R7 2.07111 0.00135 0.00000 0.00358 0.00358 2.07470 925 R8 2.62966 0.03249 0.00000 0.06420 0.06420 2.69386 926 R9 2.80785 0.02037 0.00000 0.05441 0.05441 2.86226 927 R10 2.06909 -0.00025 0.00000 -0.00065 -0.00065 2.06844 928 R11 2.62521 0.01950 0.00000 0.03822 0.03822 2.66343 929 R12 2.53776 0.00359 0.00000 0.00596 0.00596 2.54373 930 R13 2.07548 0.00117 0.00000 0.00313 0.00313 2.07862 931 R14 2.08540 -0.00807 0.00000 -0.02191 -0.02191 2.06349 932 R15 2.02201 0.02202 0.00000 0.05401 0.05401 2.07602 933 R16 2.07548 0.00117 0.00000 0.00313 0.00313 2.07862 934 R17 2.53776 0.00359 0.00000 0.00596 0.00596 2.54373 935 R18 2.08540 -0.00807 0.00000 -0.02191 -0.02191 2.06349 936 R19 2.02201 0.02202 0.00000 0.05401 0.05401 2.07602 937 R20 2.07111 0.00135 0.00000 0.00358 0.00358 2.07470 938 A1 2.09248 0.01861 0.00000 0.06601 0.06601 2.15849 939 A2 2.09677 -0.01184 0.00000 -0.04303 -0.04303 2.05375 940 A3 2.09393 -0.00677 0.00000 -0.02298 -0.02298 2.07095 941 A4 2.09894 0.00241 0.00000 0.00776 0.00776 2.10671 942 A5 2.09264 0.00062 0.00000 0.00548 0.00548 2.09812 943 A6 2.09160 -0.00303 0.00000 -0.01324 -0.01324 2.07836 944 A7 2.08747 0.00943 0.00000 0.03526 0.03526 2.12273 945 A8 2.09342 -0.00400 0.00000 -0.01396 -0.01396 2.07946 946 A9 2.10230 -0.00543 0.00000 -0.02130 -0.02130 2.08099 947 A10 2.09677 -0.01184 0.00000 -0.04303 -0.04303 2.05375 948 A11 2.09393 -0.00677 0.00000 -0.02298 -0.02298 2.07095 949 A12 2.09248 0.01861 0.00000 0.06601 0.06601 2.15849 950 A13 2.09264 0.00062 0.00000 0.00548 0.00548 2.09812 951 A14 2.09894 0.00241 0.00000 0.00776 0.00776 2.10671 952 A15 2.09160 -0.00303 0.00000 -0.01324 -0.01324 2.07836 953 A16 2.15726 0.01969 0.00000 0.07719 0.07719 2.23444 954 A17 2.01608 -0.00849 0.00000 -0.03164 -0.03164 1.98444 955 A18 2.10985 -0.01120 0.00000 -0.04555 -0.04555 2.06430 956 A19 2.08687 0.00865 0.00000 0.04433 0.04433 2.13120 957 A20 2.13526 -0.00311 0.00000 -0.01593 -0.01593 2.11933 958 A21 2.06105 -0.00554 0.00000 -0.02840 -0.02840 2.03265 959 A22 2.01608 -0.00849 0.00000 -0.03164 -0.03164 1.98444 960 A23 2.15726 0.01969 0.00000 0.07719 0.07719 2.23444 961 A24 2.10985 -0.01120 0.00000 -0.04555 -0.04555 2.06430 962 A25 2.08687 0.00865 0.00000 0.04433 0.04433 2.13120 963 A26 2.13526 -0.00311 0.00000 -0.01593 -0.01593 2.11933 964 A27 2.06105 -0.00554 0.00000 -0.02840 -0.02840 2.03265 965 A28 2.08747 0.00943 0.00000 0.03526 0.03526 2.12273 966 A29 2.10230 -0.00543 0.00000 -0.02130 -0.02130 2.08099 967 A30 2.09342 -0.00400 0.00000 -0.01396 -0.01396 2.07946 968 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 969 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 970 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 971 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 972 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 973 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 974 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 975 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 976 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 977 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 978 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 979 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 980 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 981 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 982 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 983 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 984 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 985 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 986 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 987 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 988 D21 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 989 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 990 D23 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 991 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 992 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 993 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 994 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 995 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 996 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 997 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 998 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 999 D32 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 1000 D33 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1001 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 1002 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 1003 D36 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 1004 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 1005 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 1006 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 1007 D40 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 1008 Item Value Threshold Converged? 1009 Maximum Force 0.060680 0.000450 NO 1010 RMS Force 0.012894 0.000300 NO 1011 Maximum Displacement 0.556332 0.001800 NO 1012 RMS Displacement 0.138777 0.001200 NO 1013 Predicted change in Energy=-1.893648D-02 1014 Lowest energy point so far. Saving SCF results. 1015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1016 1017 Leave Link 103 at Wed Apr 4 10:18:49 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 1018 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe) 1019 Input orientation: 1020 --------------------------------------------------------------------- 1021 Center Atomic Atomic Coordinates (Angstroms) 1022 Number Number Type X Y Z 1023 --------------------------------------------------------------------- 1024 1 6 0 -0.089576 0.000000 0.039197 1025 2 6 0 -0.001038 0.000000 1.461977 1026 3 6 0 1.253152 -0.000000 2.105010 1027 4 6 0 2.471003 -0.000000 1.366525 1028 5 6 0 2.382465 -0.000000 -0.056255 1029 6 1 0 -0.910887 0.000000 2.070472 1030 7 1 0 1.291463 -0.000000 3.202223 1031 8 1 0 3.292314 -0.000000 -0.664749 1032 9 6 0 3.781248 -0.000000 2.126395 1033 10 6 0 5.030503 -0.000000 1.625098 1034 11 1 0 5.224704 -0.000000 0.550554 1035 12 1 0 3.658422 -0.000000 3.219472 1036 13 1 0 5.911241 -0.000000 2.281741 1037 14 6 0 -1.399821 0.000000 -0.720672 1038 15 1 0 -1.276995 0.000000 -1.813749 1039 16 6 0 -2.649077 0.000000 -0.219376 1040 17 1 0 -2.843277 0.000000 0.855168 1041 18 1 0 -3.529815 0.000000 -0.876019 1042 19 6 0 1.128275 0.000000 -0.699288 1043 20 1 0 1.089963 0.000000 -1.796500 1044 --------------------------------------------------------------------- 1045 Distance matrix (angstroms): 1046 1 2 3 4 5 1047 1 C 0.000000 1048 2 C 1.425532 0.000000 1049 3 C 2.463839 1.409427 0.000000 1050 4 C 2.884157 2.473883 1.424261 0.000000 1051 5 C 2.473883 2.825972 2.438527 1.425532 0.000000 1052 6 H 2.191033 1.094573 2.164315 3.454377 3.920349 1053 7 H 3.451376 2.167721 1.097881 2.181994 3.436271 1054 8 H 3.454377 3.920349 3.439440 2.191033 1.094573 1055 9 C 4.397689 3.840200 2.528186 1.514643 2.592403 1056 10 C 5.360065 5.034185 3.807716 2.572529 3.136727 1057 11 H 5.338825 5.304627 4.264921 2.872051 2.906293 1058 12 H 4.915448 4.059610 2.650914 2.200767 3.515458 1059 13 H 6.406154 5.968841 4.661441 3.559896 4.233024 1060 14 C 1.514643 2.592403 3.875919 4.397689 3.840200 1061 15 H 2.200767 3.515458 4.664581 4.915448 4.059610 1062 16 C 2.572529 3.136727 4.542044 5.360065 5.034185 1063 17 H 2.872051 2.906293 4.282853 5.338825 5.304627 1064 18 H 3.559896 4.233024 5.635894 6.406154 5.968841 1065 19 C 1.424261 2.438527 2.807077 2.463839 1.409427 1066 20 H 2.181994 3.436271 3.904922 3.451376 2.167721 1067 6 7 8 9 10 1068 6 H 0.000000 1069 7 H 2.476128 0.000000 1070 8 H 5.014812 4.353950 0.000000 1071 9 C 4.692468 2.712274 2.833644 0.000000 1072 10 C 5.958060 4.058046 2.874840 1.346082 0.000000 1073 11 H 6.321046 4.743598 2.282782 2.137016 1.091952 1074 12 H 4.711559 2.367021 3.901437 1.099956 2.103481 1075 13 H 6.825399 4.710588 3.942155 2.135651 1.098581 1076 14 C 2.833644 4.757322 4.692468 5.911790 6.844831 1077 15 H 3.901437 5.635331 4.711559 6.411751 7.184024 1078 16 C 2.874840 5.218735 5.958060 6.844831 7.897977 1079 17 H 2.282782 4.754444 6.321046 6.745394 7.911334 1080 18 H 3.942155 6.314806 6.825399 7.903551 8.918219 1081 19 C 3.439440 3.904922 2.164315 3.875919 4.542044 1082 20 H 4.353950 5.002783 2.476128 4.757322 5.218735 1083 11 12 13 14 15 1084 11 H 0.000000 1085 12 H 3.094569 0.000000 1086 13 H 1.862349 2.440192 0.000000 1087 14 C 6.745394 6.411751 7.903551 0.000000 1088 15 H 6.918238 7.049230 8.273076 1.099956 0.000000 1089 16 C 7.911334 7.184024 8.918219 1.346082 2.103481 1090 17 H 8.073729 6.918238 8.869989 2.137016 3.094569 1091 18 H 8.869989 8.273076 9.955149 2.135651 2.440192 1092 19 C 4.282853 4.664581 5.635894 2.528186 2.650914 1093 20 H 4.754444 5.635331 6.314806 2.712274 2.367021 1094 16 17 18 19 20 1095 16 C 0.000000 1096 17 H 1.091952 0.000000 1097 18 H 1.098581 1.862349 0.000000 1098 19 C 3.807716 4.264921 4.661441 0.000000 1099 20 H 4.058046 4.743598 4.710588 1.097881 0.000000 1100 Stoichiometry C10H10 1101 Framework group C2H[SGH(C10H10)] 1102 Deg. of freedom 19 1103 Full point group C2H NOp 4 1104 RotChk: IX=1 Diff= 1.14D+00 1105 Largest Abelian subgroup C2H NOp 4 1106 Largest concise Abelian subgroup C2 NOp 2 1107 Standard orientation: 1108 --------------------------------------------------------------------- 1109 Center Atomic Atomic Coordinates (Angstroms) 1110 Number Number Type X Y Z 1111 --------------------------------------------------------------------- 1112 1 6 0 0.255146 1.419328 0.000000 1113 2 6 0 -1.077736 0.913791 0.000000 1114 3 6 0 -1.320897 -0.474502 -0.000000 1115 4 6 0 -0.255146 -1.419328 0.000000 1116 5 6 0 1.077736 -0.913791 0.000000 1117 6 1 0 -1.928187 1.602866 0.000000 1118 7 1 0 -2.357649 -0.835734 -0.000000 1119 8 1 0 1.928187 -1.602866 0.000000 1120 9 6 0 -0.593327 -2.895734 -0.000000 1121 10 6 0 0.255146 -3.940737 -0.000000 1122 11 1 0 1.339038 -3.808313 -0.000000 1123 12 1 0 -1.673805 -3.101820 -0.000000 1124 13 1 0 -0.111510 -4.976325 -0.000000 1125 14 6 0 0.593327 2.895734 -0.000000 1126 15 1 0 1.673805 3.101820 -0.000000 1127 16 6 0 -0.255146 3.940737 -0.000000 1128 17 1 0 -1.339038 3.808313 -0.000000 1129 18 1 0 0.111510 4.976325 -0.000000 1130 19 6 0 1.320897 0.474502 -0.000000 1131 20 1 0 2.357649 0.835734 -0.000000 1132 --------------------------------------------------------------------- 1133 Rotational constants (GHZ): 4.6408149 0.6709024 0.5861633 1134 Leave Link 202 at Wed Apr 4 10:18:49 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 1135 (Enter /software/Gaussian16/g16_sse4/g16/l301.exe) 1136 Standard basis: STO-3G (5D, 7F) 1137 Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 1138 There are 25 symmetry adapted cartesian basis functions of AG symmetry. 1139 There are 5 symmetry adapted cartesian basis functions of BG symmetry. 1140 There are 5 symmetry adapted cartesian basis functions of AU symmetry. 1141 There are 25 symmetry adapted cartesian basis functions of BU symmetry. 1142 There are 25 symmetry adapted basis functions of AG symmetry. 1143 There are 5 symmetry adapted basis functions of BG symmetry. 1144 There are 5 symmetry adapted basis functions of AU symmetry. 1145 There are 25 symmetry adapted basis functions of BU symmetry. 1146 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 1147 35 alpha electrons 35 beta electrons 1148 nuclear repulsion energy 443.4050307003 Hartrees. 1149 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 1150 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 1151 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 1152 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F 1153 Integral buffers will be 131072 words long. 1154 Raffenetti 2 integral format. 1155 Two-electron integral symmetry is turned on. 1156 Leave Link 301 at Wed Apr 4 10:18:49 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1 1157 (Enter /software/Gaussian16/g16_sse4/g16/l302.exe) 1158 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 1159 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. 1160 One-electron integrals computed using PRISM. 1161 One-electron integral symmetry used in STVInt 1162 NBasis= 60 RedAO= T EigKep= 1.84D-01 NBF= 25 5 5 25 1163 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25 1164 Precomputing XC quadrature grid using 1165 IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. 1166 Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 1167 NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20. 1168 Leave Link 302 at Wed Apr 4 10:18:50 2018, MaxMem= 52428800 cpu: 0.5 elap: 0.5 1169 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe) 1170 DipDrv: MaxL=1. 1171 Leave Link 303 at Wed Apr 4 10:18:50 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 1172 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe) 1173 Initial guess from the checkpoint file: "PhCCCC.chk" 1174 B after Tr= -0.000000 0.000000 -0.000000 1175 Rot= 0.914490 0.000000 0.000000 -0.404609 Ang= -47.73 deg. 1176 Guess basis will be translated and rotated to current coordinates. 1177 JPrj=2 DoOrth=T DoCkMO=T. 1178 Initial guess orbital symmetries: 1179 Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) 1180 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) 1181 (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) 1182 (AG) (BG) (AU) (BG) (BG) 1183 Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) 1184 (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) 1185 (AG) (AG) (BU) (AG) (BU) 1186 The electronic state of the initial guess is 1-AG. 1187 Generating alternative initial guess. 1188 ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 1189 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. 1190 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 1191 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 1192 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 1193 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T 1194 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 1195 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 1196 Petite list used in FoFCou. 1197 Harris En= -382.204685779027 1198 Leave Link 401 at Wed Apr 4 10:18:50 2018, MaxMem= 52428800 cpu: 0.5 elap: 0.5 1199 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe) 1200 Keep R1 ints in memory in symmetry-blocked form, NReq=2566258. 1201 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 1202 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T 1203 wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 1204 NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 1205 Petite list used in FoFCou. 1206 Closed shell SCF: 1207 Using DIIS extrapolation, IDIIS= 1040. 1208 NGot= 52428800 LenX= 51908911 LenY= 51904870 1209 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. 1210 Requested convergence on MAX density matrix=1.00D-06. 1211 Requested convergence on energy=1.00D-06. 1212 No special actions if energy rises. 1213 Integral accuracy reduced to 1.0D-05 until final iterations. 1214 1215 Cycle 1 Pass 0 IDiag 1: 1216 E= -382.296977445767 1217 DIIS: error= 8.10D-03 at cycle 1 NSaved= 1. 1218 NSaved= 1 IEnMin= 1 EnMin= -382.296977445767 IErMin= 1 ErrMin= 8.10D-03 1219 ErrMax= 8.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-03 BMatP= 5.34D-03 1220 IDIUse=3 WtCom= 9.19D-01 WtEn= 8.10D-02 1221 Coeff-Com: 0.100D+01 1222 Coeff-En: 0.100D+01 1223 Coeff: 0.100D+01 1224 Gap= 0.194 Goal= None Shift= 0.000 1225 GapD= 0.194 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. 1226 RMSDP=2.53D-03 MaxDP=2.88D-02 OVMax= 7.60D-03 1227 1228 Cycle 2 Pass 0 IDiag 1: 1229 E= -382.307123713329 Delta-E= -0.010146267562 Rises=F Damp=F 1230 DIIS: error= 1.07D-03 at cycle 2 NSaved= 2. 1231 NSaved= 2 IEnMin= 2 EnMin= -382.307123713329 IErMin= 2 ErrMin= 1.07D-03 1232 ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 5.34D-03 1233 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 1234 Coeff-Com: -0.366D-01 0.104D+01 1235 Coeff-En: 0.000D+00 0.100D+01 1236 Coeff: -0.362D-01 0.104D+01 1237 Gap= 0.193 Goal= None Shift= 0.000 1238 RMSDP=4.96D-04 MaxDP=6.42D-03 DE=-1.01D-02 OVMax= 5.00D-03 1239 1240 Cycle 3 Pass 0 IDiag 1: 1241 E= -382.307076323889 Delta-E= 0.000047389441 Rises=F Damp=F 1242 DIIS: error= 1.54D-03 at cycle 3 NSaved= 3. 1243 NSaved= 3 IEnMin= 2 EnMin= -382.307123713329 IErMin= 2 ErrMin= 1.07D-03 1244 ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 1.08D-04 1245 IDIUse=3 WtCom= 2.03D-01 WtEn= 7.97D-01 1246 Coeff-Com: -0.387D-01 0.598D+00 0.441D+00 1247 Coeff-En: 0.000D+00 0.571D+00 0.429D+00 1248 Coeff: -0.787D-02 0.576D+00 0.431D+00 1249 Gap= 0.193 Goal= None Shift= 0.000 1250 RMSDP=2.86D-04 MaxDP=4.10D-03 DE= 4.74D-05 OVMax= 3.67D-03 1251 1252 Cycle 4 Pass 0 IDiag 1: 1253 E= -382.307277855050 Delta-E= -0.000201531161 Rises=F Damp=F 1254 DIIS: error= 3.71D-04 at cycle 4 NSaved= 4. 1255 NSaved= 4 IEnMin= 4 EnMin= -382.307277855050 IErMin= 4 ErrMin= 3.71D-04 1256 ErrMax= 3.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-06 BMatP= 1.08D-04 1257 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03 1258 Coeff-Com: -0.195D-01 0.270D+00 0.241D+00 0.509D+00 1259 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 1260 Coeff: -0.194D-01 0.269D+00 0.240D+00 0.510D+00 1261 Gap= 0.193 Goal= None Shift= 0.000 1262 RMSDP=5.54D-05 MaxDP=1.35D-03 DE=-2.02D-04 OVMax= 9.83D-04 1263 1264 Cycle 5 Pass 0 IDiag 1: 1265 E= -382.307283643858 Delta-E= -0.000005788808 Rises=F Damp=F 1266 DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. 1267 NSaved= 5 IEnMin= 5 EnMin= -382.307283643858 IErMin= 5 ErrMin= 1.05D-04 1268 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-07 BMatP= 5.14D-06 1269 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 1270 Coeff-Com: -0.357D-02 0.383D-01 0.503D-01 0.268D+00 0.647D+00 1271 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.466D-01 0.953D+00 1272 Coeff: -0.357D-02 0.382D-01 0.503D-01 0.267D+00 0.648D+00 1273 Gap= 0.193 Goal= None Shift= 0.000 1274 RMSDP=1.74D-05 MaxDP=3.89D-04 DE=-5.79D-06 OVMax= 3.61D-04 1275 1276 Cycle 6 Pass 0 IDiag 1: 1277 E= -382.307284206805 Delta-E= -0.000000562946 Rises=F Damp=F 1278 DIIS: error= 2.54D-05 at cycle 6 NSaved= 6. 1279 NSaved= 6 IEnMin= 6 EnMin= -382.307284206805 IErMin= 6 ErrMin= 2.54D-05 1280 ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-08 BMatP= 4.78D-07 1281 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 1282 Coeff-Com: -0.326D-03-0.609D-03 0.679D-02 0.874D-01 0.309D+00 0.598D+00 1283 Coeff: -0.326D-03-0.609D-03 0.679D-02 0.874D-01 0.309D+00 0.598D+00 1284 Gap= 0.193 Goal= None Shift= 0.000 1285 RMSDP=4.76D-06 MaxDP=6.57D-05 DE=-5.63D-07 OVMax= 9.02D-05 1286 1287 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. 1288 Cycle 7 Pass 1 IDiag 1: 1289 E= -382.307286500217 Delta-E= -0.000002293412 Rises=F Damp=F 1290 DIIS: error= 2.46D-06 at cycle 1 NSaved= 1. 1291 NSaved= 1 IEnMin= 1 EnMin= -382.307286500217 IErMin= 1 ErrMin= 2.46D-06 1292 ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-10 BMatP= 7.45D-10 1293 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 1294 Coeff-Com: 0.100D+01 1295 Coeff: 0.100D+01 1296 Gap= 0.193 Goal= None Shift= 0.000 1297 RMSDP=4.76D-06 MaxDP=6.57D-05 DE=-2.29D-06 OVMax= 1.26D-05 1298 1299 Cycle 8 Pass 1 IDiag 1: 1300 E= -382.307286500289 Delta-E= -0.000000000072 Rises=F Damp=F 1301 DIIS: error= 2.82D-06 at cycle 2 NSaved= 2. 1302 NSaved= 2 IEnMin= 2 EnMin= -382.307286500289 IErMin= 1 ErrMin= 2.46D-06 1303 ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-10 BMatP= 7.45D-10 1304 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 1305 Coeff-Com: 0.505D+00 0.495D+00 1306 Coeff: 0.505D+00 0.495D+00 1307 Gap= 0.193 Goal= None Shift= 0.000 1308 RMSDP=6.79D-07 MaxDP=9.78D-06 DE=-7.19D-11 OVMax= 9.86D-06 1309 1310 Cycle 9 Pass 1 IDiag 1: 1311 E= -382.307286501230 Delta-E= -0.000000000941 Rises=F Damp=F 1312 DIIS: error= 9.62D-07 at cycle 3 NSaved= 3. 1313 NSaved= 3 IEnMin= 3 EnMin= -382.307286501230 IErMin= 3 ErrMin= 9.62D-07 1314 ErrMax= 9.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-11 BMatP= 7.45D-10 1315 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 1316 Coeff-Com: 0.209D+00 0.260D+00 0.531D+00 1317 Coeff: 0.209D+00 0.260D+00 0.531D+00 1318 Gap= 0.193 Goal= None Shift= 0.000 1319 RMSDP=1.69D-07 MaxDP=3.79D-06 DE=-9.41D-10 OVMax= 2.52D-06 1320 1321 Cycle 10 Pass 1 IDiag 1: 1322 E= -382.307286501280 Delta-E= -0.000000000050 Rises=F Damp=F 1323 DIIS: error= 3.74D-07 at cycle 4 NSaved= 4. 1324 NSaved= 4 IEnMin= 4 EnMin= -382.307286501280 IErMin= 4 ErrMin= 3.74D-07 1325 ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-12 BMatP= 4.52D-11 1326 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 1327 Coeff-Com: 0.452D-01 0.761D-01 0.288D+00 0.590D+00 1328 Coeff: 0.452D-01 0.761D-01 0.288D+00 0.590D+00 1329 Gap= 0.193 Goal= None Shift= 0.000 1330 RMSDP=5.66D-08 MaxDP=1.28D-06 DE=-4.99D-11 OVMax= 9.72D-07 1331 1332 Cycle 11 Pass 1 IDiag 1: 1333 E= -382.307286501285 Delta-E= -0.000000000006 Rises=F Damp=F 1334 DIIS: error= 9.55D-08 at cycle 5 NSaved= 5. 1335 NSaved= 5 IEnMin= 5 EnMin= -382.307286501285 IErMin= 5 ErrMin= 9.55D-08 1336 ErrMax= 9.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-13 BMatP= 5.26D-12 1337 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 1338 Coeff-Com: 0.173D-02 0.119D-01 0.945D-01 0.319D+00 0.573D+00 1339 Coeff: 0.173D-02 0.119D-01 0.945D-01 0.319D+00 0.573D+00 1340 Gap= 0.193 Goal= None Shift= 0.000 1341 RMSDP=1.83D-08 MaxDP=2.96D-07 DE=-5.57D-12 OVMax= 2.98D-07 1342 1343 Cycle 12 Pass 1 IDiag 1: 1344 E= -382.307286501285 Delta-E= 0.000000000000 Rises=F Damp=F 1345 DIIS: error= 1.39D-08 at cycle 6 NSaved= 6. 1346 NSaved= 6 IEnMin= 5 EnMin= -382.307286501285 IErMin= 6 ErrMin= 1.39D-08 1347 ErrMax= 1.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-14 BMatP= 5.83D-13 1348 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 1349 Coeff-Com: -0.229D-02-0.253D-03 0.200D-01 0.925D-01 0.235D+00 0.655D+00 1350 Coeff: -0.229D-02-0.253D-03 0.200D-01 0.925D-01 0.235D+00 0.655D+00 1351 Gap= 0.193 Goal= None Shift= 0.000 1352 RMSDP=3.67D-09 MaxDP=4.81D-08 DE= 2.27D-13 OVMax= 5.23D-08 1353 1354 SCF Done: E(RB3LYP) = -382.307286501 A.U. after 12 cycles 1355 NFock= 12 Conv=0.37D-08 -V/T= 2.0174 1356 KE= 3.757706618080D+02 PE=-1.771392966686D+03 EE= 5.699099876769D+02 1357 Leave Link 502 at Wed Apr 4 10:18:57 2018, MaxMem= 52428800 cpu: 6.9 elap: 7.0 1358 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe) 1359 ... and contract with generalized density number 0. 1360 Compute integral first derivatives. 1361 Leave Link 701 at Wed Apr 4 10:18:58 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1 1362 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe) 1363 L702 exits ... SP integral derivatives will be done elsewhere. 1364 Leave Link 702 at Wed Apr 4 10:18:58 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 1365 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe) 1366 Integral derivatives from FoFJK, PRISM(SPDF). 1367 Compute integral first derivatives, UseDBF=F ICtDFT= 0. 1368 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 1369 FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F 1370 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. 1371 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 1372 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T 1373 wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 1374 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 1375 Petite list used in FoFCou. 1376 Leave Link 703 at Wed Apr 4 10:19:00 2018, MaxMem= 52428800 cpu: 1.9 elap: 1.9 1377 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe) 1378 Dipole = 1.24344979D-14 2.93098879D-14-2.07220305D-32 1379 ***** Axes restored to original set ***** 1380 ------------------------------------------------------------------- 1381 Center Atomic Forces (Hartrees/Bohr) 1382 Number Number X Y Z 1383 ------------------------------------------------------------------- 1384 1 6 -0.006754225 0.000000000 -0.001034969 1385 2 6 0.007192641 -0.000000000 -0.003345926 1386 3 6 -0.004279514 0.000000000 -0.004190018 1387 4 6 0.006754225 -0.000000000 0.001034969 1388 5 6 -0.007192641 0.000000000 0.003345926 1389 6 1 -0.002796676 0.000000000 0.000783087 1390 7 1 0.000553030 -0.000000000 0.000664661 1391 8 1 0.002796676 -0.000000000 -0.000783087 1392 9 6 -0.005469824 0.000000000 -0.002553339 1393 10 6 -0.004884850 0.000000000 0.001266056 1394 11 1 0.001565698 -0.000000000 -0.003544610 1395 12 1 -0.000738013 0.000000000 0.000687893 1396 13 1 -0.001867385 0.000000000 -0.001048998 1397 14 6 0.005469824 -0.000000000 0.002553339 1398 15 1 0.000738013 -0.000000000 -0.000687893 1399 16 6 0.004884850 -0.000000000 -0.001266056 1400 17 1 -0.001565698 0.000000000 0.003544610 1401 18 1 0.001867385 -0.000000000 0.001048998 1402 19 6 0.004279514 -0.000000000 0.004190018 1403 20 1 -0.000553030 0.000000000 -0.000664661 1404 ------------------------------------------------------------------- 1405 Cartesian Forces: Max 0.007192641 RMS 0.002811862 1406 Leave Link 716 at Wed Apr 4 10:19:00 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.0 1407 (Enter /software/Gaussian16/g16_sse4/g16/l103.exe) 1408 1409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1410 Berny optimization. 1411 Using GEDIIS/GDIIS optimizer. 1412 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. 1413 Internal Forces: Max 0.012462029 RMS 0.002861104 1414 Search for a local minimum. 1415 Step number 2 out of a maximum of 100 1416 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1417 RMS Force = .28611D-02 SwitMx=.10000D-02 MixMth= 1 1418 Mixed Optimization -- RFO/linear search 1419 Update second derivatives using D2CorX and points 1 2 1420 DE= -1.30D-02 DEPred=-1.89D-02 R= 6.87D-01 1421 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 1422 Trust test= 6.87D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 1423 ITU= 1 0 1424 Use linear search instead of GDIIS. 1425 Eigenvalues --- 0.00953 0.00953 0.01869 0.01933 0.01935 1426 Eigenvalues --- 0.01935 0.02216 0.02216 0.02216 0.02324 1427 Eigenvalues --- 0.02384 0.02405 0.02429 0.02844 0.02844 1428 Eigenvalues --- 0.02844 0.02844 0.15856 0.16000 0.16000 1429 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 1430 Eigenvalues --- 0.16000 0.16055 0.21996 0.22000 0.22901 1431 Eigenvalues --- 0.22955 0.24303 0.25000 0.25910 0.33293 1432 Eigenvalues --- 0.33342 0.33856 0.33871 0.33908 0.34112 1433 Eigenvalues --- 0.34130 0.34213 0.34250 0.35306 0.37230 1434 Eigenvalues --- 0.38388 0.42925 0.44774 0.47092 0.48704 1435 Eigenvalues --- 0.49652 0.54222 0.56554 0.57911 1436 RFO step: Lambda=-8.58601709D-04 EMin= 9.53087462D-03 1437 Quartic linear search produced a step of -0.17305. 1438 Iteration 1 RMS(Cart)= 0.03347038 RMS(Int)= 0.00014861 1439 Iteration 2 RMS(Cart)= 0.00024863 RMS(Int)= 0.00000001 1440 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 1441 ITry= 1 IFail=0 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F 1442 ClnCor: largest displacement from symmetrization is 7.60D-11 for atom 13. 1443 Variable Old X -DE/DX Delta X Delta X Delta X New X 1444 (Linear) (Quad) (Total) 1445 R1 2.69386 -0.00524 -0.01111 0.00263 -0.00848 2.68539 1446 R2 2.86226 -0.01246 -0.00941 -0.02063 -0.03005 2.83221 1447 R3 2.69146 -0.00277 -0.01899 0.01594 -0.00305 2.68841 1448 R4 2.66343 -0.00685 -0.00661 -0.00487 -0.01148 2.65195 1449 R5 2.06844 0.00276 0.00011 0.00653 0.00664 2.07509 1450 R6 2.69146 -0.00277 -0.01899 0.01594 -0.00305 2.68841 1451 R7 2.07470 0.00068 -0.00062 0.00229 0.00167 2.07637 1452 R8 2.69386 -0.00524 -0.01111 0.00263 -0.00848 2.68539 1453 R9 2.86226 -0.01246 -0.00941 -0.02063 -0.03005 2.83221 1454 R10 2.06844 0.00276 0.00011 0.00653 0.00664 2.07509 1455 R11 2.66343 -0.00685 -0.00661 -0.00487 -0.01148 2.65195 1456 R12 2.54373 -0.00357 -0.00103 -0.00410 -0.00514 2.53859 1457 R13 2.07862 0.00077 -0.00054 0.00242 0.00188 2.08050 1458 R14 2.06349 0.00377 0.00379 0.00544 0.00923 2.07272 1459 R15 2.07602 -0.00212 -0.00935 0.00501 -0.00434 2.07168 1460 R16 2.07862 0.00077 -0.00054 0.00242 0.00188 2.08050 1461 R17 2.54373 -0.00357 -0.00103 -0.00410 -0.00514 2.53859 1462 R18 2.06349 0.00377 0.00379 0.00544 0.00923 2.07272 1463 R19 2.07602 -0.00212 -0.00935 0.00501 -0.00434 2.07168 1464 R20 2.07470 0.00068 -0.00062 0.00229 0.00167 2.07637 1465 A1 2.15849 -0.00355 -0.01142 -0.00063 -0.01205 2.14644 1466 A2 2.05375 0.00166 0.00745 -0.00158 0.00587 2.05961 1467 A3 2.07095 0.00190 0.00398 0.00221 0.00619 2.07714 1468 A4 2.10671 -0.00014 -0.00134 0.00109 -0.00025 2.10646 1469 A5 2.09812 -0.00087 -0.00095 -0.00392 -0.00486 2.09325 1470 A6 2.07836 0.00100 0.00229 0.00282 0.00512 2.08348 1471 A7 2.12273 -0.00152 -0.00610 0.00049 -0.00561 2.11712 1472 A8 2.07946 0.00131 0.00242 0.00314 0.00556 2.08502 1473 A9 2.08099 0.00021 0.00369 -0.00363 0.00006 2.08105 1474 A10 2.05375 0.00166 0.00745 -0.00158 0.00587 2.05961 1475 A11 2.07095 0.00190 0.00398 0.00221 0.00619 2.07714 1476 A12 2.15849 -0.00355 -0.01142 -0.00063 -0.01205 2.14644 1477 A13 2.09812 -0.00087 -0.00095 -0.00392 -0.00486 2.09325 1478 A14 2.10671 -0.00014 -0.00134 0.00109 -0.00025 2.10646 1479 A15 2.07836 0.00100 0.00229 0.00282 0.00512 2.08348 1480 A16 2.23444 -0.00642 -0.01336 -0.01124 -0.02460 2.20984 1481 A17 1.98444 0.00253 0.00548 0.00318 0.00866 1.99310 1482 A18 2.06430 0.00389 0.00788 0.00806 0.01595 2.08025 1483 A19 2.13120 0.00144 -0.00767 0.01421 0.00654 2.13774 1484 A20 2.11933 -0.00101 0.00276 -0.00762 -0.00486 2.11447 1485 A21 2.03265 -0.00044 0.00491 -0.00659 -0.00168 2.03097 1486 A22 1.98444 0.00253 0.00548 0.00318 0.00866 1.99310 1487 A23 2.23444 -0.00642 -0.01336 -0.01124 -0.02460 2.20984 1488 A24 2.06430 0.00389 0.00788 0.00806 0.01595 2.08025 1489 A25 2.13120 0.00144 -0.00767 0.01421 0.00654 2.13774 1490 A26 2.11933 -0.00101 0.00276 -0.00762 -0.00486 2.11447 1491 A27 2.03265 -0.00044 0.00491 -0.00659 -0.00168 2.03097 1492 A28 2.12273 -0.00152 -0.00610 0.00049 -0.00561 2.11712 1493 A29 2.08099 0.00021 0.00369 -0.00363 0.00006 2.08105 1494 A30 2.07946 0.00131 0.00242 0.00314 0.00556 2.08502 1495 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 1496 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1497 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1498 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 1499 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 1500 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1501 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 1502 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 1503 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 1504 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 1505 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 1506 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 1507 D13 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 1508 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 1509 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 1510 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1511 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1512 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 1513 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 1514 D20 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1515 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 1516 D22 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 1517 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1518 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 1519 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 1520 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1521 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1522 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 1523 D29 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1524 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 1525 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 1526 D32 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 1527 D33 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1528 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 1529 D35 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 1530 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1531 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 1532 D38 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 1533 D39 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 1534 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1535 Item Value Threshold Converged? 1536 Maximum Force 0.012462 0.000450 NO 1537 RMS Force 0.002861 0.000300 NO 1538 Maximum Displacement 0.115306 0.001800 NO 1539 RMS Displacement 0.033589 0.001200 NO 1540 Predicted change in Energy=-8.371070D-04 1541 Lowest energy point so far. Saving SCF results. 1542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1543 1544 Leave Link 103 at Wed Apr 4 10:19:00 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 1545 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe) 1546 Input orientation: 1547 --------------------------------------------------------------------- 1548 Center Atomic Atomic Coordinates (Angstroms) 1549 Number Number Type X Y Z 1550 --------------------------------------------------------------------- 1551 1 6 0 -0.075093 0.000000 0.029207 1552 2 6 0 -0.005726 0.000000 1.448559 1553 3 6 0 1.234587 0.000000 2.105080 1554 4 6 0 2.456520 -0.000000 1.376515 1555 5 6 0 2.387153 -0.000000 -0.042837 1556 6 1 0 -0.929444 0.000000 2.042314 1557 7 1 0 1.264686 0.000000 3.203433 1558 8 1 0 3.310871 -0.000000 -0.636592 1559 9 6 0 3.752058 -0.000000 2.130044 1560 10 6 0 4.986777 -0.000000 1.600802 1561 11 1 0 5.163686 -0.000000 0.518325 1562 12 1 0 3.637212 -0.000000 3.224989 1563 13 1 0 5.877632 -0.000000 2.239722 1564 14 6 0 -1.370631 0.000000 -0.724322 1565 15 1 0 -1.255785 0.000000 -1.819267 1566 16 6 0 -2.605350 0.000000 -0.195079 1567 17 1 0 -2.782260 0.000000 0.887398 1568 18 1 0 -3.496205 0.000000 -0.833999 1569 19 6 0 1.146840 -0.000000 -0.699358 1570 20 1 0 1.116741 -0.000000 -1.797711 1571 --------------------------------------------------------------------- 1572 Distance matrix (angstroms): 1573 1 2 3 4 5 1574 1 C 0.000000 1575 2 C 1.421046 0.000000 1576 3 C 2.454488 1.403352 0.000000 1577 4 C 2.867804 2.463299 1.422647 0.000000 1578 5 C 2.463299 2.819598 2.437612 1.421046 0.000000 1579 6 H 2.186896 1.098089 2.164941 3.450802 3.917610 1580 7 H 3.445390 2.166455 1.098765 2.181306 3.434850 1581 8 H 3.450802 3.917610 3.439145 2.186896 1.098089 1582 9 C 4.365844 3.819079 2.517594 1.498741 2.566004 1583 10 C 5.300229 4.994823 3.785924 2.540178 3.075645 1584 11 H 5.261563 5.252443 4.237406 2.839937 2.832674 1585 12 H 4.898390 4.052986 2.650811 2.193374 3.498762 1586 13 H 6.349906 5.936315 4.644997 3.528333 4.170554 1587 14 C 1.498741 2.566004 3.846125 4.365844 3.819079 1588 15 H 2.193374 3.498762 4.647844 4.898390 4.052986 1589 16 C 2.540178 3.075645 4.476142 5.300229 4.994823 1590 17 H 2.839937 2.832674 4.197357 5.261563 5.252443 1591 18 H 3.528333 4.170554 5.569433 6.349906 5.936315 1592 19 C 1.422647 2.437612 2.805810 2.454488 1.403352 1593 20 H 2.181306 3.434850 3.904569 3.445390 2.166455 1594 6 7 8 9 10 1595 6 H 0.000000 1596 7 H 2.482419 0.000000 1597 8 H 5.015656 4.351168 0.000000 1598 9 C 4.682324 2.709092 2.801592 0.000000 1599 10 C 5.932672 4.052454 2.795459 1.343364 0.000000 1600 11 H 6.280827 4.734132 2.183290 2.142507 1.096838 1601 12 H 4.717316 2.372624 3.875345 1.100951 2.111708 1602 13 H 6.809938 4.712538 3.855054 2.128402 1.096286 1603 14 C 2.801592 4.729921 4.682324 5.864243 6.769257 1604 15 H 3.875345 5.619634 4.717316 6.377738 7.118037 1605 16 C 2.795459 5.150443 5.932672 6.769257 7.801639 1606 17 H 2.183290 4.662809 6.280827 6.651427 7.801722 1607 18 H 3.855054 6.242351 6.809938 7.830892 8.825488 1608 19 C 3.439145 3.904569 2.164941 3.846125 4.476142 1609 20 H 4.351168 5.003331 2.482419 4.729921 5.150443 1610 11 12 13 14 15 1611 11 H 0.000000 1612 12 H 3.107436 0.000000 1613 13 H 1.863579 2.447496 0.000000 1614 14 C 6.651427 6.377738 7.830892 0.000000 1615 15 H 6.831833 7.027512 8.207376 1.100951 0.000000 1616 16 C 7.801722 7.118037 8.825488 1.343364 2.111708 1617 17 H 7.954513 6.831833 8.764845 2.142507 3.107436 1618 18 H 8.764845 8.207376 9.864917 2.128402 2.447496 1619 19 C 4.197357 4.647844 5.569433 2.517594 2.650811 1620 20 H 4.662809 5.619634 6.242351 2.709092 2.372624 1621 16 17 18 19 20 1622 16 C 0.000000 1623 17 H 1.096838 0.000000 1624 18 H 1.096286 1.863579 0.000000 1625 19 C 3.785924 4.237406 4.644997 0.000000 1626 20 H 4.052454 4.734132 4.712538 1.098765 0.000000 1627 Stoichiometry C10H10 1628 Framework group C2H[SGH(C10H10)] 1629 Deg. of freedom 19 1630 Full point group C2H NOp 4 1631 RotChk: IX=1 Diff= 9.49D-04 1632 Largest Abelian subgroup C2H NOp 4 1633 Largest concise Abelian subgroup C2 NOp 2 1634 Standard orientation: 1635 --------------------------------------------------------------------- 1636 Center Atomic Atomic Coordinates (Angstroms) 1637 Number Number Type X Y Z 1638 --------------------------------------------------------------------- 1639 1 6 0 0.268029 1.408629 0.000000 1640 2 6 0 -1.066924 0.921523 0.000000 1641 3 6 0 -1.326150 -0.457679 -0.000000 1642 4 6 0 -0.268029 -1.408629 0.000000 1643 5 6 0 1.066924 -0.921523 0.000000 1644 6 1 0 -1.907873 1.627643 0.000000 1645 7 1 0 -2.366183 -0.812102 -0.000000 1646 8 1 0 1.907873 -1.627643 0.000000 1647 9 6 0 -0.603525 -2.869337 -0.000000 1648 10 6 0 0.268029 -3.891600 -0.000000 1649 11 1 0 1.354282 -3.739584 -0.000000 1650 12 1 0 -1.683282 -3.084323 -0.000000 1651 13 1 0 -0.078006 -4.931842 -0.000000 1652 14 6 0 0.603525 2.869337 -0.000000 1653 15 1 0 1.683282 3.084323 -0.000000 1654 16 6 0 -0.268029 3.891600 -0.000000 1655 17 1 0 -1.354282 3.739584 -0.000000 1656 18 1 0 0.078006 4.931842 -0.000000 1657 19 6 0 1.326150 0.457679 -0.000000 1658 20 1 0 2.366183 0.812102 -0.000000 1659 --------------------------------------------------------------------- 1660 Rotational constants (GHZ): 4.6198755 0.6852406 0.5967308 1661 Leave Link 202 at Wed Apr 4 10:19:00 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 1662 (Enter /software/Gaussian16/g16_sse4/g16/l301.exe) 1663 Standard basis: STO-3G (5D, 7F) 1664 Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 1665 There are 25 symmetry adapted cartesian basis functions of AG symmetry. 1666 There are 5 symmetry adapted cartesian basis functions of BG symmetry. 1667 There are 5 symmetry adapted cartesian basis functions of AU symmetry. 1668 There are 25 symmetry adapted cartesian basis functions of BU symmetry. 1669 There are 25 symmetry adapted basis functions of AG symmetry. 1670 There are 5 symmetry adapted basis functions of BG symmetry. 1671 There are 5 symmetry adapted basis functions of AU symmetry. 1672 There are 25 symmetry adapted basis functions of BU symmetry. 1673 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 1674 35 alpha electrons 35 beta electrons 1675 nuclear repulsion energy 445.8573369470 Hartrees. 1676 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 1677 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 1678 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 1679 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F 1680 Integral buffers will be 131072 words long. 1681 Raffenetti 2 integral format. 1682 Two-electron integral symmetry is turned on. 1683 Leave Link 301 at Wed Apr 4 10:19:00 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1 1684 (Enter /software/Gaussian16/g16_sse4/g16/l302.exe) 1685 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 1686 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. 1687 One-electron integrals computed using PRISM. 1688 One-electron integral symmetry used in STVInt 1689 NBasis= 60 RedAO= T EigKep= 1.82D-01 NBF= 25 5 5 25 1690 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25 1691 Precomputing XC quadrature grid using 1692 IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. 1693 Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 1694 NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20. 1695 Leave Link 302 at Wed Apr 4 10:19:00 2018, MaxMem= 52428800 cpu: 0.5 elap: 0.5 1696 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe) 1697 DipDrv: MaxL=1. 1698 Leave Link 303 at Wed Apr 4 10:19:00 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 1699 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe) 1700 Initial guess from the checkpoint file: "PhCCCC.chk" 1701 B after Tr= 0.000000 -0.000000 -0.000000 1702 Rot= 1.000000 0.000000 0.000000 0.000335 Ang= 0.04 deg. 1703 Guess basis will be translated and rotated to current coordinates. 1704 JPrj=2 DoOrth=T DoCkMO=T. 1705 Initial guess orbital symmetries: 1706 Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) 1707 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) 1708 (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG) 1709 (AG) (BG) (AU) (BG) (BG) 1710 Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) 1711 (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) 1712 (AG) (AG) (BU) (AG) (BU) 1713 The electronic state of the initial guess is 1-AG. 1714 Generating alternative initial guess. 1715 ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 1716 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. 1717 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 1718 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 1719 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 1720 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T 1721 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 1722 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 1723 Petite list used in FoFCou. 1724 Harris En= -382.205440837276 1725 Leave Link 401 at Wed Apr 4 10:19:01 2018, MaxMem= 52428800 cpu: 0.5 elap: 0.5 1726 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe) 1727 Keep R1 ints in memory in symmetry-blocked form, NReq=2566258. 1728 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 1729 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T 1730 wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 1731 NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 1732 Petite list used in FoFCou. 1733 Closed shell SCF: 1734 Using DIIS extrapolation, IDIIS= 1040. 1735 NGot= 52428800 LenX= 51908911 LenY= 51904870 1736 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. 1737 Requested convergence on MAX density matrix=1.00D-06. 1738 Requested convergence on energy=1.00D-06. 1739 No special actions if energy rises. 1740 Integral accuracy reduced to 1.0D-05 until final iterations. 1741 1742 Cycle 1 Pass 0 IDiag 1: 1743 E= -382.307710823843 1744 DIIS: error= 1.95D-03 at cycle 1 NSaved= 1. 1745 NSaved= 1 IEnMin= 1 EnMin= -382.307710823843 IErMin= 1 ErrMin= 1.95D-03 1746 ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-04 BMatP= 2.74D-04 1747 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02 1748 Coeff-Com: 0.100D+01 1749 Coeff-En: 0.100D+01 1750 Coeff: 0.100D+01 1751 Gap= 0.191 Goal= None Shift= 0.000 1752 GapD= 0.191 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. 1753 RMSDP=5.77D-04 MaxDP=5.44D-03 OVMax= 4.88D-03 1754 1755 Cycle 2 Pass 0 IDiag 1: 1756 E= -382.308227559657 Delta-E= -0.000516735814 Rises=F Damp=F 1757 DIIS: error= 4.20D-04 at cycle 2 NSaved= 2. 1758 NSaved= 2 IEnMin= 2 EnMin= -382.308227559657 IErMin= 2 ErrMin= 4.20D-04 1759 ErrMax= 4.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-06 BMatP= 2.74D-04 1760 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03 1761 Coeff-Com: -0.238D-01 0.102D+01 1762 Coeff-En: 0.000D+00 0.100D+01 1763 Coeff: -0.237D-01 0.102D+01 1764 Gap= 0.191 Goal= None Shift= 0.000 1765 RMSDP=1.61D-04 MaxDP=3.66D-03 DE=-5.17D-04 OVMax= 2.27D-03 1766 1767 Cycle 3 Pass 0 IDiag 1: 1768 E= -382.308207073384 Delta-E= 0.000020486272 Rises=F Damp=F 1769 DIIS: error= 7.80D-04 at cycle 3 NSaved= 3. 1770 NSaved= 3 IEnMin= 2 EnMin= -382.308227559657 IErMin= 2 ErrMin= 4.20D-04 1771 ErrMax= 7.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 8.49D-06 1772 IDIUse=3 WtCom= 2.64D-01 WtEn= 7.36D-01 1773 Coeff-Com: -0.450D-01 0.677D+00 0.368D+00 1774 Coeff-En: 0.000D+00 0.712D+00 0.288D+00 1775 Coeff: -0.119D-01 0.703D+00 0.309D+00 1776 Gap= 0.191 Goal= None Shift= 0.000 1777 RMSDP=9.06D-05 MaxDP=2.24D-03 DE= 2.05D-05 OVMax= 1.76D-03 1778 1779 Cycle 4 Pass 0 IDiag 1: 1780 E= -382.308239229303 Delta-E= -0.000032155919 Rises=F Damp=F 1781 DIIS: error= 7.77D-05 at cycle 4 NSaved= 4. 1782 NSaved= 4 IEnMin= 4 EnMin= -382.308239229303 IErMin= 4 ErrMin= 7.77D-05 1783 ErrMax= 7.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 8.49D-06 1784 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 1785 Coeff-Com: -0.142D-01 0.176D+00 0.136D-01 0.825D+00 1786 Coeff: -0.142D-01 0.176D+00 0.136D-01 0.825D+00 1787 Gap= 0.191 Goal= None Shift= 0.000 1788 RMSDP=1.15D-05 MaxDP=1.78D-04 DE=-3.22D-05 OVMax= 1.94D-04 1789 1790 Cycle 5 Pass 0 IDiag 1: 1791 E= -382.308239569044 Delta-E= -0.000000339741 Rises=F Damp=F 1792 DIIS: error= 1.68D-05 at cycle 5 NSaved= 5. 1793 NSaved= 5 IEnMin= 5 EnMin= -382.308239569044 IErMin= 5 ErrMin= 1.68D-05 1794 ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 2.91D-07 1795 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 1796 Coeff-Com: -0.928D-03-0.543D-02-0.463D-01 0.438D+00 0.615D+00 1797 Coeff: -0.928D-03-0.543D-02-0.463D-01 0.438D+00 0.615D+00 1798 Gap= 0.191 Goal= None Shift= 0.000 1799 RMSDP=2.87D-06 MaxDP=4.58D-05 DE=-3.40D-07 OVMax= 4.77D-05 1800 1801 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. 1802 Cycle 6 Pass 1 IDiag 1: 1803 E= -382.308239278993 Delta-E= 0.000000290051 Rises=F Damp=F 1804 DIIS: error= 1.66D-06 at cycle 1 NSaved= 1. 1805 NSaved= 1 IEnMin= 1 EnMin= -382.308239278993 IErMin= 1 ErrMin= 1.66D-06 1806 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 1.28D-10 1807 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 1808 Coeff-Com: 0.100D+01 1809 Coeff: 0.100D+01 1810 Gap= 0.191 Goal= None Shift= 0.000 1811 RMSDP=2.87D-06 MaxDP=4.58D-05 DE= 2.90D-07 OVMax= 5.26D-06 1812 1813 Cycle 7 Pass 1 IDiag 1: 1814 E= -382.308239279192 Delta-E= -0.000000000198 Rises=F Damp=F 1815 DIIS: error= 8.60D-07 at cycle 2 NSaved= 2. 1816 NSaved= 2 IEnMin= 2 EnMin= -382.308239279192 IErMin= 2 ErrMin= 8.60D-07 1817 ErrMax= 8.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-11 BMatP= 1.28D-10 1818 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 1819 Coeff-Com: 0.330D+00 0.670D+00 1820 Coeff: 0.330D+00 0.670D+00 1821 Gap= 0.191 Goal= None Shift= 0.000 1822 RMSDP=2.09D-07 MaxDP=2.81D-06 DE=-1.98D-10 OVMax= 2.82D-06 1823 1824 Cycle 8 Pass 1 IDiag 1: 1825 E= -382.308239279236 Delta-E= -0.000000000044 Rises=F Damp=F 1826 DIIS: error= 5.29D-07 at cycle 3 NSaved= 3. 1827 NSaved= 3 IEnMin= 3 EnMin= -382.308239279236 IErMin= 3 ErrMin= 5.29D-07 1828 ErrMax= 5.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 4.18D-11 1829 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 1830 Coeff-Com: 0.809D-01 0.360D+00 0.559D+00 1831 Coeff: 0.809D-01 0.360D+00 0.559D+00 1832 Gap= 0.191 Goal= None Shift= 0.000 1833 RMSDP=8.64D-08 MaxDP=1.67D-06 DE=-4.41D-11 OVMax= 1.29D-06 1834 1835 Cycle 9 Pass 1 IDiag 1: 1836 E= -382.308239279250 Delta-E= -0.000000000014 Rises=F Damp=F 1837 DIIS: error= 1.96D-07 at cycle 4 NSaved= 4. 1838 NSaved= 4 IEnMin= 4 EnMin= -382.308239279250 IErMin= 4 ErrMin= 1.96D-07 1839 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-12 BMatP= 1.29D-11 1840 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 1841 Coeff-Com: 0.770D-02 0.123D+00 0.308D+00 0.561D+00 1842 Coeff: 0.770D-02 0.123D+00 0.308D+00 0.561D+00 1843 Gap= 0.191 Goal= None Shift= 0.000 1844 RMSDP=3.23D-08 MaxDP=7.68D-07 DE=-1.41D-11 OVMax= 6.74D-07 1845 1846 Cycle 10 Pass 1 IDiag 1: 1847 E= -382.308239279251 Delta-E= -0.000000000002 Rises=F Damp=F 1848 DIIS: error= 6.82D-08 at cycle 5 NSaved= 5. 1849 NSaved= 5 IEnMin= 5 EnMin= -382.308239279251 IErMin= 5 ErrMin= 6.82D-08 1850 ErrMax= 6.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-13 BMatP= 1.45D-12 1851 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 1852 Coeff-Com: -0.437D-02 0.295D-01 0.111D+00 0.318D+00 0.546D+00 1853 Coeff: -0.437D-02 0.295D-01 0.111D+00 0.318D+00 0.546D+00 1854 Gap= 0.191 Goal= None Shift= 0.000 1855 RMSDP=9.35D-09 MaxDP=1.89D-07 DE=-1.59D-12 OVMax= 2.13D-07 1856 1857 SCF Done: E(RB3LYP) = -382.308239279 A.U. after 10 cycles 1858 NFock= 10 Conv=0.94D-08 -V/T= 2.0172 1859 KE= 3.758431567309D+02 PE=-1.776334371465D+03 EE= 5.723256385075D+02 1860 Leave Link 502 at Wed Apr 4 10:19:07 2018, MaxMem= 52428800 cpu: 5.9 elap: 5.9 1861 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe) 1862 ... and contract with generalized density number 0. 1863 Compute integral first derivatives. 1864 Leave Link 701 at Wed Apr 4 10:19:07 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1 1865 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe) 1866 L702 exits ... SP integral derivatives will be done elsewhere. 1867 Leave Link 702 at Wed Apr 4 10:19:07 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 1868 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe) 1869 Integral derivatives from FoFJK, PRISM(SPDF). 1870 Compute integral first derivatives, UseDBF=F ICtDFT= 0. 1871 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 1872 FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F 1873 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. 1874 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 1875 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T 1876 wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 1877 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 1878 Petite list used in FoFCou. 1879 Leave Link 703 at Wed Apr 4 10:19:09 2018, MaxMem= 52428800 cpu: 2.0 elap: 2.0 1880 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe) 1881 Dipole = 1.06581410D-14 5.32907052D-14 2.15785820D-33 1882 ***** Axes restored to original set ***** 1883 ------------------------------------------------------------------- 1884 Center Atomic Forces (Hartrees/Bohr) 1885 Number Number X Y Z 1886 ------------------------------------------------------------------- 1887 1 6 -0.001231150 -0.000000000 -0.000926406 1888 2 6 0.001520192 0.000000000 0.000331988 1889 3 6 -0.001319908 -0.000000000 -0.000945076 1890 4 6 0.001231150 0.000000000 0.000926406 1891 5 6 -0.001520192 -0.000000000 -0.000331988 1892 6 1 0.000253440 0.000000000 -0.000425041 1893 7 1 0.000477948 0.000000000 -0.000130974 1894 8 1 -0.000253440 -0.000000000 0.000425041 1895 9 6 -0.001982311 -0.000000000 0.000576860 1896 10 6 0.000595317 0.000000000 -0.000708768 1897 11 1 0.000332310 0.000000000 0.000780312 1898 12 1 0.000559860 0.000000000 -0.000358531 1899 13 1 0.000159074 0.000000000 -0.000359610 1900 14 6 0.001982311 0.000000000 -0.000576860 1901 15 1 -0.000559860 -0.000000000 0.000358531 1902 16 6 -0.000595317 -0.000000000 0.000708768 1903 17 1 -0.000332310 -0.000000000 -0.000780312 1904 18 1 -0.000159074 -0.000000000 0.000359610 1905 19 6 0.001319908 0.000000000 0.000945076 1906 20 1 -0.000477948 -0.000000000 0.000130974 1907 ------------------------------------------------------------------- 1908 Cartesian Forces: Max 0.001982311 RMS 0.000691760 1909 Leave Link 716 at Wed Apr 4 10:19:09 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 1910 (Enter /software/Gaussian16/g16_sse4/g16/l103.exe) 1911 1912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1913 Berny optimization. 1914 Using GEDIIS/GDIIS optimizer. 1915 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. 1916 Internal Forces: Max 0.001112492 RMS 0.000390456 1917 Search for a local minimum. 1918 Step number 3 out of a maximum of 100 1919 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1920 RMS Force = .39046D-03 SwitMx=.10000D-02 MixMth= 2 1921 Mixed Optimization -- En-DIIS/RFO-DIIS 1922 Update second derivatives using D2CorX and points 1 2 3 1923 DE= -9.53D-04 DEPred=-8.37D-04 R= 1.14D+00 1924 TightC=F SS= 1.41D+00 RLast= 7.25D-02 DXNew= 8.4853D-01 2.1761D-01 1925 Trust test= 1.14D+00 RLast= 7.25D-02 DXMaxT set to 5.05D-01 1926 ITU= 1 1 0 1927 Use linear search instead of GDIIS. 1928 Eigenvalues --- 0.00953 0.00953 0.01873 0.01936 0.01940 1929 Eigenvalues --- 0.01940 0.02216 0.02216 0.02216 0.02323 1930 Eigenvalues --- 0.02384 0.02405 0.02430 0.02844 0.02844 1931 Eigenvalues --- 0.02844 0.02844 0.15579 0.16000 0.16000 1932 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 1933 Eigenvalues --- 0.16039 0.16249 0.21848 0.22000 0.22246 1934 Eigenvalues --- 0.22956 0.24428 0.25000 0.25493 0.33141 1935 Eigenvalues --- 0.33293 0.33806 0.33871 0.33908 0.34116 1936 Eigenvalues --- 0.34130 0.34165 0.34250 0.36836 0.37230 1937 Eigenvalues --- 0.38272 0.42918 0.44749 0.47035 0.48228 1938 Eigenvalues --- 0.49645 0.50599 0.56554 0.58763 1939 RFO step: Lambda=-5.21785745D-05 EMin= 9.53087462D-03 1940 Quartic linear search produced a step of 0.00031. 1941 Iteration 1 RMS(Cart)= 0.00229420 RMS(Int)= 0.00000276 1942 Iteration 2 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000000 1943 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 1944 ITry= 1 IFail=0 DXMaxC= 7.89D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F 1945 ClnCor: largest displacement from symmetrization is 1.03D-11 for atom 18. 1946 Variable Old X -DE/DX Delta X Delta X Delta X New X 1947 (Linear) (Quad) (Total) 1948 R1 2.68539 -0.00011 -0.00000 -0.00040 -0.00040 2.68498 1949 R2 2.83221 -0.00033 -0.00001 -0.00175 -0.00176 2.83045 1950 R3 2.68841 -0.00053 -0.00000 -0.00099 -0.00099 2.68742 1951 R4 2.65195 -0.00079 -0.00000 -0.00195 -0.00195 2.65000 1952 R5 2.07509 -0.00044 0.00000 -0.00111 -0.00110 2.07398 1953 R6 2.68841 -0.00053 -0.00000 -0.00099 -0.00099 2.68742 1954 R7 2.07637 -0.00012 0.00000 -0.00029 -0.00029 2.07607 1955 R8 2.68539 -0.00011 -0.00000 -0.00040 -0.00040 2.68498 1956 R9 2.83221 -0.00033 -0.00001 -0.00175 -0.00176 2.83045 1957 R10 2.07509 -0.00044 0.00000 -0.00111 -0.00110 2.07398 1958 R11 2.65195 -0.00079 -0.00000 -0.00195 -0.00195 2.65000 1959 R12 2.53859 0.00111 -0.00000 0.00183 0.00183 2.54042 1960 R13 2.08050 -0.00042 0.00000 -0.00117 -0.00117 2.07933 1961 R14 2.07272 -0.00072 0.00000 -0.00192 -0.00191 2.07081 1962 R15 2.07168 -0.00008 -0.00000 -0.00028 -0.00028 2.07140 1963 R16 2.08050 -0.00042 0.00000 -0.00117 -0.00117 2.07933 1964 R17 2.53859 0.00111 -0.00000 0.00183 0.00183 2.54042 1965 R18 2.07272 -0.00072 0.00000 -0.00192 -0.00191 2.07081 1966 R19 2.07168 -0.00008 -0.00000 -0.00028 -0.00028 2.07140 1967 R20 2.07637 -0.00012 0.00000 -0.00029 -0.00029 2.07607 1968 A1 2.14644 0.00034 -0.00000 0.00118 0.00117 2.14761 1969 A2 2.05961 -0.00090 0.00000 -0.00364 -0.00364 2.05597 1970 A3 2.07714 0.00056 0.00000 0.00246 0.00247 2.07960 1971 A4 2.10646 0.00067 -0.00000 0.00286 0.00286 2.10932 1972 A5 2.09325 -0.00056 -0.00000 -0.00299 -0.00299 2.09026 1973 A6 2.08348 -0.00010 0.00000 0.00013 0.00013 2.08361 1974 A7 2.11712 0.00023 -0.00000 0.00078 0.00078 2.11789 1975 A8 2.08502 0.00038 0.00000 0.00282 0.00282 2.08784 1976 A9 2.08105 -0.00062 0.00000 -0.00360 -0.00360 2.07745 1977 A10 2.05961 -0.00090 0.00000 -0.00364 -0.00364 2.05597 1978 A11 2.07714 0.00056 0.00000 0.00246 0.00247 2.07960 1979 A12 2.14644 0.00034 -0.00000 0.00118 0.00117 2.14761 1980 A13 2.09325 -0.00056 -0.00000 -0.00299 -0.00299 2.09026 1981 A14 2.10646 0.00067 -0.00000 0.00286 0.00286 2.10932 1982 A15 2.08348 -0.00010 0.00000 0.00013 0.00013 2.08361 1983 A16 2.20984 0.00001 -0.00001 -0.00056 -0.00057 2.20927 1984 A17 1.99310 0.00053 0.00000 0.00356 0.00357 1.99666 1985 A18 2.08025 -0.00055 0.00000 -0.00300 -0.00300 2.07725 1986 A19 2.13774 0.00036 0.00000 0.00249 0.00249 2.14023 1987 A20 2.11447 0.00022 -0.00000 0.00121 0.00121 2.11568 1988 A21 2.03097 -0.00058 -0.00000 -0.00370 -0.00370 2.02727 1989 A22 1.99310 0.00053 0.00000 0.00356 0.00357 1.99666 1990 A23 2.20984 0.00001 -0.00001 -0.00056 -0.00057 2.20927 1991 A24 2.08025 -0.00055 0.00000 -0.00300 -0.00300 2.07725 1992 A25 2.13774 0.00036 0.00000 0.00249 0.00249 2.14023 1993 A26 2.11447 0.00022 -0.00000 0.00121 0.00121 2.11568 1994 A27 2.03097 -0.00058 -0.00000 -0.00370 -0.00370 2.02727 1995 A28 2.11712 0.00023 -0.00000 0.00078 0.00078 2.11789 1996 A29 2.08105 -0.00062 0.00000 -0.00360 -0.00360 2.07745 1997 A30 2.08502 0.00038 0.00000 0.00282 0.00282 2.08784 1998 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 1999 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 2000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 2001 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 2002 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 2003 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2004 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2005 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 2006 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 2007 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 2008 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 2009 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2010 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 2011 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 2012 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 2013 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2014 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2015 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 2016 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 2017 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2018 D21 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 2019 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 2020 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 2021 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 2022 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 2023 D26 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 2024 D27 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 2025 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 2026 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2027 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 2028 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 2029 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2030 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2031 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 2032 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 2033 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2034 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2035 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 2036 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 2037 D40 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 2038 Item Value Threshold Converged? 2039 Maximum Force 0.001112 0.000450 NO 2040 RMS Force 0.000390 0.000300 NO 2041 Maximum Displacement 0.007886 0.001800 NO 2042 RMS Displacement 0.002293 0.001200 NO 2043 Predicted change in Energy=-2.609645D-05 2044 Lowest energy point so far. Saving SCF results. 2045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 2046 2047 Leave Link 103 at Wed Apr 4 10:19:09 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 2048 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe) 2049 Input orientation: 2050 --------------------------------------------------------------------- 2051 Center Atomic Atomic Coordinates (Angstroms) 2052 Number Number Type X Y Z 2053 --------------------------------------------------------------------- 2054 1 6 0 -0.075714 -0.000000 0.027160 2055 2 6 0 -0.004412 -0.000000 1.446201 2056 3 6 0 1.234010 -0.000000 2.104087 2057 4 6 0 2.457141 0.000000 1.378563 2058 5 6 0 2.385839 0.000000 -0.040479 2059 6 1 0 -0.928600 -0.000000 2.038141 2060 7 1 0 1.265564 -0.000000 3.202244 2061 8 1 0 3.310027 0.000000 -0.632419 2062 9 6 0 3.752024 0.000000 2.131368 2063 10 6 0 4.987226 0.000000 1.600798 2064 11 1 0 5.165842 0.000000 0.519628 2065 12 1 0 3.641363 0.000000 3.226122 2066 13 1 0 5.879222 0.000000 2.237873 2067 14 6 0 -1.370597 -0.000000 -0.725645 2068 15 1 0 -1.259936 -0.000000 -1.820399 2069 16 6 0 -2.605800 -0.000000 -0.195076 2070 17 1 0 -2.784415 -0.000000 0.886095 2071 18 1 0 -3.497796 -0.000000 -0.832150 2072 19 6 0 1.147417 0.000000 -0.698365 2073 20 1 0 1.115863 0.000000 -1.796521 2074 --------------------------------------------------------------------- 2075 Distance matrix (angstroms): 2076 1 2 3 4 5 2077 1 C 0.000000 2078 2 C 1.420832 0.000000 2079 3 C 2.455403 1.402320 0.000000 2080 4 C 2.870827 2.462482 1.422124 0.000000 2081 5 C 2.462482 2.814875 2.434312 1.420832 0.000000 2082 6 H 2.184367 1.097505 2.163616 3.449390 3.912310 2083 7 H 3.446764 2.167146 1.098610 2.178455 3.430782 2084 8 H 3.449390 3.912310 3.434867 2.184367 1.097505 2085 9 C 4.367983 3.818412 2.518162 1.497811 2.565810 2086 10 C 5.301859 4.994032 3.786811 2.539827 3.075875 2087 11 H 5.264641 5.252625 4.239082 2.841625 2.835866 2088 12 H 4.904082 4.057067 2.655995 2.194506 3.499574 2089 13 H 6.352049 5.936657 4.647139 3.528322 4.170685 2090 14 C 1.497811 2.565810 3.845954 4.367983 3.818412 2091 15 H 2.194506 3.499574 4.649877 4.904082 4.057067 2092 16 C 2.539827 3.075875 4.475521 5.301859 4.994032 2093 17 H 2.841625 2.835866 4.198958 5.264641 5.252625 2094 18 H 3.528322 4.170685 5.568794 6.352049 5.936657 2095 19 C 1.422124 2.434312 2.803789 2.455403 1.402320 2096 20 H 2.178455 3.430782 3.902397 3.446764 2.167146 2097 6 7 8 9 10 2098 6 H 0.000000 2099 7 H 2.483846 0.000000 2100 8 H 5.009776 4.345626 0.000000 2101 9 C 4.681553 2.707261 2.798906 0.000000 2102 10 C 5.931971 4.051592 2.792893 1.344332 0.000000 2103 11 H 6.280773 4.733772 2.184321 2.143965 1.095825 2104 12 H 4.721850 2.375919 3.872740 1.100333 2.110219 2105 13 H 6.810752 4.713370 3.852186 2.129863 1.096139 2106 14 C 2.798906 4.730503 4.681553 5.865473 6.770101 2107 15 H 3.872740 5.621841 4.721850 6.382492 7.122614 2108 16 C 2.792893 5.150654 5.931971 6.770101 7.802513 2109 17 H 2.184321 4.665499 6.280773 6.654002 7.804436 2110 18 H 3.852186 6.242269 6.810752 7.832134 8.826938 2111 19 C 3.434867 3.902397 2.163616 3.845954 4.475521 2112 20 H 4.345626 5.001006 2.483846 4.730503 5.150654 2113 11 12 13 14 15 2114 11 H 0.000000 2115 12 H 3.106308 0.000000 2116 13 H 1.860451 2.446354 0.000000 2117 14 C 6.654002 6.382492 7.832134 0.000000 2118 15 H 6.838593 7.034921 8.212013 1.100333 0.000000 2119 16 C 7.804436 7.122614 8.826938 1.344332 2.110219 2120 17 H 7.958699 6.838593 8.768462 2.143965 3.106308 2121 18 H 8.768462 8.212013 9.866788 2.129863 2.446354 2122 19 C 4.198958 4.649877 5.568794 2.518162 2.655995 2123 20 H 4.665499 5.621841 6.242269 2.707261 2.375919 2124 16 17 18 19 20 2125 16 C 0.000000 2126 17 H 1.095825 0.000000 2127 18 H 1.096139 1.860451 0.000000 2128 19 C 3.786811 4.239082 4.647139 0.000000 2129 20 H 4.051592 4.733772 4.713370 1.098610 0.000000 2130 Stoichiometry C10H10 2131 Framework group C2H[SGH(C10H10)] 2132 Deg. of freedom 19 2133 Full point group C2H NOp 4 2134 RotChk: IX=1 Diff= 4.36D-04 2135 Largest Abelian subgroup C2H NOp 4 2136 Largest concise Abelian subgroup C2 NOp 2 2137 Standard orientation: 2138 --------------------------------------------------------------------- 2139 Center Atomic Atomic Coordinates (Angstroms) 2140 Number Number Type X Y Z 2141 --------------------------------------------------------------------- 2142 1 6 0 0.269365 1.409913 0.000000 2143 2 6 0 -1.064567 0.920640 -0.000000 2144 3 6 0 -1.325232 -0.457241 -0.000000 2145 4 6 0 -0.269365 -1.409913 0.000000 2146 5 6 0 1.064567 -0.920640 -0.000000 2147 6 1 0 -1.904139 1.627488 -0.000000 2148 7 1 0 -2.364536 -0.813316 -0.000000 2149 8 1 0 1.904139 -1.627488 -0.000000 2150 9 6 0 -0.603914 -2.869884 -0.000000 2151 10 6 0 0.269365 -3.891946 0.000000 2152 11 1 0 1.354830 -3.741612 0.000000 2153 12 1 0 -1.682180 -3.089142 -0.000000 2154 13 1 0 -0.074249 -4.932835 0.000000 2155 14 6 0 0.603914 2.869884 -0.000000 2156 15 1 0 1.682180 3.089142 -0.000000 2157 16 6 0 -0.269365 3.891946 0.000000 2158 17 1 0 -1.354830 3.741612 0.000000 2159 18 1 0 0.074249 4.932835 0.000000 2160 19 6 0 1.325232 0.457241 -0.000000 2161 20 1 0 2.364536 0.813316 -0.000000 2162 --------------------------------------------------------------------- 2163 Rotational constants (GHZ): 4.6275970 0.6849707 0.5966547 2164 Leave Link 202 at Wed Apr 4 10:19:09 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 2165 (Enter /software/Gaussian16/g16_sse4/g16/l301.exe) 2166 Standard basis: STO-3G (5D, 7F) 2167 Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 2168 There are 25 symmetry adapted cartesian basis functions of AG symmetry. 2169 There are 5 symmetry adapted cartesian basis functions of BG symmetry. 2170 There are 5 symmetry adapted cartesian basis functions of AU symmetry. 2171 There are 25 symmetry adapted cartesian basis functions of BU symmetry. 2172 There are 25 symmetry adapted basis functions of AG symmetry. 2173 There are 5 symmetry adapted basis functions of BG symmetry. 2174 There are 5 symmetry adapted basis functions of AU symmetry. 2175 There are 25 symmetry adapted basis functions of BU symmetry. 2176 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 2177 35 alpha electrons 35 beta electrons 2178 nuclear repulsion energy 445.9235900866 Hartrees. 2179 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 2180 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 2181 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 2182 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F 2183 Integral buffers will be 131072 words long. 2184 Raffenetti 2 integral format. 2185 Two-electron integral symmetry is turned on. 2186 Leave Link 301 at Wed Apr 4 10:19:09 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1 2187 (Enter /software/Gaussian16/g16_sse4/g16/l302.exe) 2188 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 2189 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. 2190 One-electron integrals computed using PRISM. 2191 One-electron integral symmetry used in STVInt 2192 NBasis= 60 RedAO= T EigKep= 1.81D-01 NBF= 25 5 5 25 2193 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25 2194 Precomputing XC quadrature grid using 2195 IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. 2196 Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 2197 NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20. 2198 Leave Link 302 at Wed Apr 4 10:19:10 2018, MaxMem= 52428800 cpu: 0.6 elap: 0.5 2199 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe) 2200 DipDrv: MaxL=1. 2201 Leave Link 303 at Wed Apr 4 10:19:10 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 2202 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe) 2203 Initial guess from the checkpoint file: "PhCCCC.chk" 2204 B after Tr= -0.000000 -0.000000 0.000000 2205 Rot= 1.000000 -0.000000 -0.000000 -0.000074 Ang= -0.01 deg. 2206 Guess basis will be translated and rotated to current coordinates. 2207 JPrj=2 DoOrth=T DoCkMO=T. 2208 Initial guess orbital symmetries: 2209 Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) 2210 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) 2211 (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) 2212 (AG) (BG) (AU) (BG) (BG) 2213 Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) 2214 (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) 2215 (AG) (AG) (BU) (AG) (BU) 2216 The electronic state of the initial guess is 1-AG. 2217 Leave Link 401 at Wed Apr 4 10:19:10 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1 2218 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe) 2219 Keep R1 ints in memory in symmetry-blocked form, NReq=2566258. 2220 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 2221 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T 2222 wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 2223 NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 2224 Petite list used in FoFCou. 2225 Closed shell SCF: 2226 Using DIIS extrapolation, IDIIS= 1040. 2227 NGot= 52428800 LenX= 51908911 LenY= 51904870 2228 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. 2229 Requested convergence on MAX density matrix=1.00D-06. 2230 Requested convergence on energy=1.00D-06. 2231 No special actions if energy rises. 2232 2233 Cycle 1 Pass 1 IDiag 1: 2234 E= -382.308261359364 2235 DIIS: error= 1.31D-04 at cycle 1 NSaved= 1. 2236 NSaved= 1 IEnMin= 1 EnMin= -382.308261359364 IErMin= 1 ErrMin= 1.31D-04 2237 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-06 BMatP= 2.27D-06 2238 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 2239 Coeff-Com: 0.100D+01 2240 Coeff-En: 0.100D+01 2241 Coeff: 0.100D+01 2242 Gap= 0.191 Goal= None Shift= 0.000 2243 RMSDP=5.38D-05 MaxDP=5.11D-04 OVMax= 7.23D-04 2244 2245 Cycle 2 Pass 1 IDiag 1: 2246 E= -382.308265597852 Delta-E= -0.000004238487 Rises=F Damp=F 2247 DIIS: error= 4.54D-05 at cycle 2 NSaved= 2. 2248 NSaved= 2 IEnMin= 2 EnMin= -382.308265597852 IErMin= 2 ErrMin= 4.54D-05 2249 ErrMax= 4.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-08 BMatP= 2.27D-06 2250 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 2251 Coeff-Com: -0.232D-01 0.102D+01 2252 Coeff: -0.232D-01 0.102D+01 2253 Gap= 0.191 Goal= None Shift= 0.000 2254 RMSDP=1.52D-05 MaxDP=3.27D-04 DE=-4.24D-06 OVMax= 2.34D-04 2255 2256 Cycle 3 Pass 1 IDiag 1: 2257 E= -382.308265451383 Delta-E= 0.000000146468 Rises=F Damp=F 2258 DIIS: error= 7.59D-05 at cycle 3 NSaved= 3. 2259 NSaved= 3 IEnMin= 2 EnMin= -382.308265597852 IErMin= 2 ErrMin= 4.54D-05 2260 ErrMax= 7.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 7.03D-08 2261 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 2262 Coeff-Com: -0.372D-01 0.658D+00 0.379D+00 2263 Coeff: -0.372D-01 0.658D+00 0.379D+00 2264 Gap= 0.191 Goal= None Shift= 0.000 2265 RMSDP=9.59D-06 MaxDP=2.44D-04 DE= 1.46D-07 OVMax= 2.17D-04 2266 2267 Cycle 4 Pass 1 IDiag 1: 2268 E= -382.308265699359 Delta-E= -0.000000247976 Rises=F Damp=F 2269 DIIS: error= 7.17D-06 at cycle 4 NSaved= 4. 2270 NSaved= 4 IEnMin= 4 EnMin= -382.308265699359 IErMin= 4 ErrMin= 7.17D-06 2271 ErrMax= 7.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 7.03D-08 2272 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 2273 Coeff-Com: -0.142D-01 0.220D+00 0.166D+00 0.629D+00 2274 Coeff: -0.142D-01 0.220D+00 0.166D+00 0.629D+00 2275 Gap= 0.191 Goal= None Shift= 0.000 2276 RMSDP=1.04D-06 MaxDP=1.59D-05 DE=-2.48D-07 OVMax= 8.37D-06 2277 2278 Cycle 5 Pass 1 IDiag 1: 2279 E= -382.308265701657 Delta-E= -0.000000002297 Rises=F Damp=F 2280 DIIS: error= 1.62D-06 at cycle 5 NSaved= 5. 2281 NSaved= 5 IEnMin= 5 EnMin= -382.308265701657 IErMin= 5 ErrMin= 1.62D-06 2282 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 1.95D-09 2283 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 2284 Coeff-Com: -0.127D-02 0.881D-02 0.272D-01 0.198D+00 0.767D+00 2285 Coeff: -0.127D-02 0.881D-02 0.272D-01 0.198D+00 0.767D+00 2286 Gap= 0.191 Goal= None Shift= 0.000 2287 RMSDP=2.97D-07 MaxDP=2.82D-06 DE=-2.30D-09 OVMax= 2.98D-06 2288 2289 Cycle 6 Pass 1 IDiag 1: 2290 E= -382.308265701800 Delta-E= -0.000000000144 Rises=F Damp=F 2291 DIIS: error= 4.21D-07 at cycle 6 NSaved= 6. 2292 NSaved= 6 IEnMin= 6 EnMin= -382.308265701800 IErMin= 6 ErrMin= 4.21D-07 2293 ErrMax= 4.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-12 BMatP= 1.01D-10 2294 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 2295 Coeff-Com: 0.360D-05-0.456D-02 0.628D-02 0.612D-01 0.341D+00 0.596D+00 2296 Coeff: 0.360D-05-0.456D-02 0.628D-02 0.612D-01 0.341D+00 0.596D+00 2297 Gap= 0.191 Goal= None Shift= 0.000 2298 RMSDP=7.52D-08 MaxDP=1.24D-06 DE=-1.44D-10 OVMax= 1.09D-06 2299 2300 Cycle 7 Pass 1 IDiag 1: 2301 E= -382.308265701809 Delta-E= -0.000000000008 Rises=F Damp=F 2302 DIIS: error= 9.71D-08 at cycle 7 NSaved= 7. 2303 NSaved= 7 IEnMin= 7 EnMin= -382.308265701809 IErMin= 7 ErrMin= 9.71D-08 2304 ErrMax= 9.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-13 BMatP= 8.61D-12 2305 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 2306 Coeff-Com: 0.102D-03-0.275D-02 0.750D-03 0.108D-01 0.894D-01 0.265D+00 2307 Coeff-Com: 0.637D+00 2308 Coeff: 0.102D-03-0.275D-02 0.750D-03 0.108D-01 0.894D-01 0.265D+00 2309 Coeff: 0.637D+00 2310 Gap= 0.191 Goal= None Shift= 0.000 2311 RMSDP=1.78D-08 MaxDP=2.48D-07 DE=-8.30D-12 OVMax= 2.05D-07 2312 2313 Cycle 8 Pass 1 IDiag 1: 2314 E= -382.308265701810 Delta-E= -0.000000000001 Rises=F Damp=F 2315 DIIS: error= 1.49D-08 at cycle 8 NSaved= 8. 2316 NSaved= 8 IEnMin= 8 EnMin= -382.308265701810 IErMin= 8 ErrMin= 1.49D-08 2317 ErrMax= 1.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-14 BMatP= 6.18D-13 2318 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 2319 Coeff-Com: 0.244D-04-0.348D-03-0.157D-03-0.200D-02-0.250D-02 0.289D-01 2320 Coeff-Com: 0.161D+00 0.815D+00 2321 Coeff: 0.244D-04-0.348D-03-0.157D-03-0.200D-02-0.250D-02 0.289D-01 2322 Coeff: 0.161D+00 0.815D+00 2323 Gap= 0.191 Goal= None Shift= 0.000 2324 RMSDP=3.61D-09 MaxDP=4.45D-08 DE=-1.25D-12 OVMax= 1.94D-08 2325 2326 SCF Done: E(RB3LYP) = -382.308265702 A.U. after 8 cycles 2327 NFock= 8 Conv=0.36D-08 -V/T= 2.0172 2328 KE= 3.758489407017D+02 PE=-1.776463527200D+03 EE= 5.723827307102D+02 2329 Leave Link 502 at Wed Apr 4 10:19:17 2018, MaxMem= 52428800 cpu: 6.8 elap: 6.8 2330 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe) 2331 ... and contract with generalized density number 0. 2332 Compute integral first derivatives. 2333 Leave Link 701 at Wed Apr 4 10:19:17 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1 2334 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe) 2335 L702 exits ... SP integral derivatives will be done elsewhere. 2336 Leave Link 702 at Wed Apr 4 10:19:17 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 2337 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe) 2338 Integral derivatives from FoFJK, PRISM(SPDF). 2339 Compute integral first derivatives, UseDBF=F ICtDFT= 0. 2340 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 2341 FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F 2342 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. 2343 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 2344 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T 2345 wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 2346 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 2347 Petite list used in FoFCou. 2348 Leave Link 703 at Wed Apr 4 10:19:19 2018, MaxMem= 52428800 cpu: 1.9 elap: 1.9 2349 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe) 2350 Dipole =-7.10542736D-15 4.66293670D-15 7.19705454D-32 2351 ***** Axes restored to original set ***** 2352 ------------------------------------------------------------------- 2353 Center Atomic Forces (Hartrees/Bohr) 2354 Number Number X Y Z 2355 ------------------------------------------------------------------- 2356 1 6 -0.000339821 -0.000000000 -0.000260377 2357 2 6 0.000131243 0.000000000 0.000337390 2358 3 6 -0.000349822 -0.000000000 0.000013381 2359 4 6 0.000339821 0.000000000 0.000260377 2360 5 6 -0.000131243 -0.000000000 -0.000337390 2361 6 1 -0.000051440 -0.000000000 0.000050516 2362 7 1 -0.000021697 -0.000000000 0.000023316 2363 8 1 0.000051440 0.000000000 -0.000050516 2364 9 6 -0.000092042 -0.000000000 -0.000258753 2365 10 6 -0.000213208 -0.000000000 0.000208434 2366 11 1 0.000079605 0.000000000 -0.000121677 2367 12 1 0.000098235 0.000000000 0.000083156 2368 13 1 0.000071694 0.000000000 0.000014323 2369 14 6 0.000092042 0.000000000 0.000258753 2370 15 1 -0.000098235 -0.000000000 -0.000083156 2371 16 6 0.000213208 0.000000000 -0.000208434 2372 17 1 -0.000079605 -0.000000000 0.000121677 2373 18 1 -0.000071694 -0.000000000 -0.000014323 2374 19 6 0.000349822 0.000000000 -0.000013381 2375 20 1 0.000021697 0.000000000 -0.000023316 2376 ------------------------------------------------------------------- 2377 Cartesian Forces: Max 0.000349822 RMS 0.000147250 2378 Leave Link 716 at Wed Apr 4 10:19:19 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 2379 (Enter /software/Gaussian16/g16_sse4/g16/l103.exe) 2380 2381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 2382 Berny optimization. 2383 Using GEDIIS/GDIIS optimizer. 2384 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. 2385 Internal Forces: Max 0.000308721 RMS 0.000081836 2386 Search for a local minimum. 2387 Step number 4 out of a maximum of 100 2388 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2389 RMS Force = .81836D-04 SwitMx=.10000D-02 MixMth= 2 2390 Mixed Optimization -- En-DIIS/RFO-DIIS 2391 Swapping is turned off. 2392 Update second derivatives using D2CorX and points 1 2 3 4 2393 DE= -2.64D-05 DEPred=-2.61D-05 R= 1.01D+00 2394 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 8.4853D-01 4.6592D-02 2395 Trust test= 1.01D+00 RLast= 1.55D-02 DXMaxT set to 5.05D-01 2396 ITU= 1 1 1 0 2397 Eigenvalues --- 0.00953 0.00953 0.01871 0.01935 0.01937 2398 Eigenvalues --- 0.01937 0.02216 0.02216 0.02216 0.02323 2399 Eigenvalues --- 0.02383 0.02405 0.02429 0.02844 0.02844 2400 Eigenvalues --- 0.02844 0.02844 0.14178 0.16000 0.16000 2401 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 2402 Eigenvalues --- 0.16212 0.16403 0.22000 0.22061 0.22456 2403 Eigenvalues --- 0.22954 0.23609 0.25000 0.25608 0.33293 2404 Eigenvalues --- 0.33367 0.33863 0.33871 0.33908 0.34111 2405 Eigenvalues --- 0.34130 0.34152 0.34250 0.37230 0.37335 2406 Eigenvalues --- 0.38691 0.42902 0.44761 0.46197 0.48804 2407 Eigenvalues --- 0.49643 0.52170 0.56554 0.60121 2408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2409 RFO step: Lambda=-1.72072232D-06. 2410 NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -2.64D-05 SmlDif= 1.00D-05 2411 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 2412 RMS Error= 0.2746253281D-03 NUsed= 2 OKEnD=T EnDIS=F 2413 InvSVX: RCond= 6.03D-05 Info= 0 Equed=N FErr= 1.08D-15 BErr= 6.46D-17 2414 DidBck=F Rises=F RFO-DIIS coefs: 1.07320 -0.07320 2415 Iteration 1 RMS(Cart)= 0.00040983 RMS(Int)= 0.00000012 2416 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 2417 ITry= 1 IFail=0 DXMaxC= 1.83D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F 2418 ClnCor: largest displacement from symmetrization is 9.97D-12 for atom 18. 2419 Variable Old X -DE/DX Delta X Delta X Delta X New X 2420 (Linear) (Quad) (Total) 2421 R1 2.68498 0.00030 -0.00003 0.00068 0.00065 2.68563 2422 R2 2.83045 -0.00009 -0.00013 -0.00024 -0.00037 2.83009 2423 R3 2.68742 0.00031 -0.00007 0.00067 0.00060 2.68803 2424 R4 2.65000 -0.00011 -0.00014 -0.00018 -0.00032 2.64968 2425 R5 2.07398 0.00007 -0.00008 0.00026 0.00018 2.07416 2426 R6 2.68742 0.00031 -0.00007 0.00067 0.00060 2.68803 2427 R7 2.07607 0.00002 -0.00002 0.00008 0.00006 2.07613 2428 R8 2.68498 0.00030 -0.00003 0.00068 0.00065 2.68563 2429 R9 2.83045 -0.00009 -0.00013 -0.00024 -0.00037 2.83009 2430 R10 2.07398 0.00007 -0.00008 0.00026 0.00018 2.07416 2431 R11 2.65000 -0.00011 -0.00014 -0.00018 -0.00032 2.64968 2432 R12 2.54042 -0.00010 0.00013 -0.00024 -0.00011 2.54031 2433 R13 2.07933 0.00007 -0.00009 0.00026 0.00018 2.07951 2434 R14 2.07081 0.00013 -0.00014 0.00049 0.00035 2.07116 2435 R15 2.07140 0.00007 -0.00002 0.00019 0.00017 2.07157 2436 R16 2.07933 0.00007 -0.00009 0.00026 0.00018 2.07951 2437 R17 2.54042 -0.00010 0.00013 -0.00024 -0.00011 2.54031 2438 R18 2.07081 0.00013 -0.00014 0.00049 0.00035 2.07116 2439 R19 2.07140 0.00007 -0.00002 0.00019 0.00017 2.07157 2440 R20 2.07607 0.00002 -0.00002 0.00008 0.00006 2.07613 2441 A1 2.14761 -0.00004 0.00009 -0.00022 -0.00013 2.14748 2442 A2 2.05597 -0.00002 -0.00027 0.00005 -0.00022 2.05576 2443 A3 2.07960 0.00006 0.00018 0.00017 0.00035 2.07995 2444 A4 2.10932 -0.00002 0.00021 -0.00018 0.00003 2.10935 2445 A5 2.09026 0.00002 -0.00022 0.00023 0.00001 2.09027 2446 A6 2.08361 -0.00001 0.00001 -0.00005 -0.00004 2.08357 2447 A7 2.11789 0.00004 0.00006 0.00013 0.00019 2.11808 2448 A8 2.08784 -0.00004 0.00021 -0.00033 -0.00012 2.08772 2449 A9 2.07745 0.00000 -0.00026 0.00019 -0.00007 2.07738 2450 A10 2.05597 -0.00002 -0.00027 0.00005 -0.00022 2.05576 2451 A11 2.07960 0.00006 0.00018 0.00017 0.00035 2.07995 2452 A12 2.14761 -0.00004 0.00009 -0.00022 -0.00013 2.14748 2453 A13 2.09026 0.00002 -0.00022 0.00023 0.00001 2.09027 2454 A14 2.10932 -0.00002 0.00021 -0.00018 0.00003 2.10935 2455 A15 2.08361 -0.00001 0.00001 -0.00005 -0.00004 2.08357 2456 A16 2.20927 0.00008 -0.00004 0.00033 0.00029 2.20956 2457 A17 1.99666 0.00007 0.00026 0.00041 0.00067 1.99733 2458 A18 2.07725 -0.00015 -0.00022 -0.00074 -0.00096 2.07629 2459 A19 2.14023 0.00006 0.00018 0.00027 0.00045 2.14068 2460 A20 2.11568 0.00000 0.00009 -0.00003 0.00006 2.11574 2461 A21 2.02727 -0.00006 -0.00027 -0.00024 -0.00051 2.02676 2462 A22 1.99666 0.00007 0.00026 0.00041 0.00067 1.99733 2463 A23 2.20927 0.00008 -0.00004 0.00033 0.00029 2.20956 2464 A24 2.07725 -0.00015 -0.00022 -0.00074 -0.00096 2.07629 2465 A25 2.14023 0.00006 0.00018 0.00027 0.00045 2.14068 2466 A26 2.11568 0.00000 0.00009 -0.00003 0.00006 2.11574 2467 A27 2.02727 -0.00006 -0.00027 -0.00024 -0.00051 2.02676 2468 A28 2.11789 0.00004 0.00006 0.00013 0.00019 2.11808 2469 A29 2.07745 0.00000 -0.00026 0.00019 -0.00007 2.07738 2470 A30 2.08784 -0.00004 0.00021 -0.00033 -0.00012 2.08772 2471 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 2472 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 2473 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 2474 D4 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 2475 D5 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 2476 D6 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 2477 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2478 D8 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 2479 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2480 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 2481 D11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 2482 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2483 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2484 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 2485 D15 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 2486 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 2487 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2488 D18 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 2489 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 2490 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 2491 D21 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 2492 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 2493 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 2494 D24 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 2495 D25 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 2496 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 2497 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 2498 D28 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 2499 D29 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2500 D30 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 2501 D31 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 2502 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2503 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2504 D34 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 2505 D35 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 2506 D36 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 2507 D37 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 2508 D38 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 2509 D39 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 2510 D40 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2511 Item Value Threshold Converged? 2512 Maximum Force 0.000309 0.000450 YES 2513 RMS Force 0.000082 0.000300 YES 2514 Maximum Displacement 0.001829 0.001800 NO 2515 RMS Displacement 0.000410 0.001200 YES 2516 Predicted change in Energy=-8.603662D-07 2517 Lowest energy point so far. Saving SCF results. 2518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 2519 2520 Leave Link 103 at Wed Apr 4 10:19:19 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 2521 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe) 2522 Input orientation: 2523 --------------------------------------------------------------------- 2524 Center Atomic Atomic Coordinates (Angstroms) 2525 Number Number Type X Y Z 2526 --------------------------------------------------------------------- 2527 1 6 0 -0.075862 -0.000000 0.026976 2528 2 6 0 -0.004525 -0.000000 1.446359 2529 3 6 0 1.233736 0.000000 2.104185 2530 4 6 0 2.457289 0.000000 1.378746 2531 5 6 0 2.385952 0.000000 -0.040637 2532 6 1 0 -0.928780 -0.000000 2.038370 2533 7 1 0 1.265144 0.000000 3.202377 2534 8 1 0 3.310207 0.000000 -0.632647 2535 9 6 0 3.752112 0.000000 2.131268 2536 10 6 0 4.987336 0.000000 1.600898 2537 11 1 0 5.166622 0.000000 0.519652 2538 12 1 0 3.642331 0.000000 3.226205 2539 13 1 0 5.879352 0.000000 2.238101 2540 14 6 0 -1.370685 -0.000000 -0.725546 2541 15 1 0 -1.260904 -0.000000 -1.820483 2542 16 6 0 -2.605909 -0.000000 -0.195175 2543 17 1 0 -2.785195 -0.000000 0.886071 2544 18 1 0 -3.497925 -0.000000 -0.832378 2545 19 6 0 1.147690 -0.000000 -0.698462 2546 20 1 0 1.116283 -0.000000 -1.796655 2547 --------------------------------------------------------------------- 2548 Distance matrix (angstroms): 2549 1 2 3 4 5 2550 1 C 0.000000 2551 2 C 1.421174 0.000000 2552 3 C 2.455574 1.402150 0.000000 2553 4 C 2.871260 2.462742 1.422442 0.000000 2554 5 C 2.462742 2.815233 2.434720 1.421174 0.000000 2555 6 H 2.184759 1.097599 2.163517 3.449719 3.912763 2556 7 H 3.446950 2.166946 1.098641 2.178724 3.431231 2557 8 H 3.449719 3.912763 3.435401 2.184759 1.097599 2558 9 C 4.368229 3.818563 2.518521 1.497617 2.565845 2559 10 C 5.302188 4.994252 3.787190 2.539781 3.076009 2560 11 H 5.265583 5.253527 4.240086 2.842275 2.836556 2561 12 H 4.905102 4.058006 2.657115 2.194864 3.500106 2562 13 H 6.352452 5.936907 4.647545 3.528315 4.170910 2563 14 C 1.497617 2.565845 3.845827 4.368229 3.818563 2564 15 H 2.194864 3.500106 4.650403 4.905102 4.058006 2565 16 C 2.539781 3.076009 4.475481 5.302188 4.994252 2566 17 H 2.842275 2.836556 4.199477 5.265583 5.253527 2567 18 H 3.528315 4.170910 5.568844 6.352452 5.936907 2568 19 C 1.422442 2.434720 2.803968 2.455574 1.402150 2569 20 H 2.178724 3.431231 3.902607 3.446950 2.166946 2570 6 7 8 9 10 2571 6 H 0.000000 2572 7 H 2.483589 0.000000 2573 8 H 5.010323 4.346228 0.000000 2574 9 C 4.681813 2.707819 2.799019 0.000000 2575 10 C 5.932268 4.052092 2.793114 1.344273 0.000000 2576 11 H 6.281753 4.734823 2.184965 2.144329 1.096009 2577 12 H 4.722923 2.377307 3.873119 1.100427 2.109659 2578 13 H 6.811061 4.713889 3.852493 2.129921 1.096230 2579 14 C 2.799019 4.730345 4.681813 5.865529 6.770286 2580 15 H 3.873119 5.622280 4.722923 6.383311 7.123647 2581 16 C 2.793114 5.150574 5.932268 6.770286 7.802772 2582 17 H 2.184965 4.665889 6.281753 6.654840 7.805332 2583 18 H 3.852493 6.242281 6.811061 7.832384 8.827258 2584 19 C 3.435401 3.902607 2.163517 3.845827 4.475481 2585 20 H 4.346228 5.001247 2.483589 4.730345 5.150574 2586 11 12 13 14 15 2587 11 H 0.000000 2588 12 H 3.106267 0.000000 2589 13 H 1.860390 2.445529 0.000000 2590 14 C 6.654840 6.383311 7.832384 0.000000 2591 15 H 6.840272 7.036389 8.213121 1.100427 0.000000 2592 16 C 7.805332 7.123647 8.827258 1.344273 2.109659 2593 17 H 7.960255 6.840272 8.769399 2.144329 3.106267 2594 18 H 8.769399 8.213121 9.867176 2.129921 2.445529 2595 19 C 4.199477 4.650403 5.568844 2.518521 2.657115 2596 20 H 4.665889 5.622280 6.242281 2.707819 2.377307 2597 16 17 18 19 20 2598 16 C 0.000000 2599 17 H 1.096009 0.000000 2600 18 H 1.096230 1.860390 0.000000 2601 19 C 3.787190 4.240086 4.647545 0.000000 2602 20 H 4.052092 4.734823 4.713889 1.098641 0.000000 2603 Stoichiometry C10H10 2604 Framework group C2H[SGH(C10H10)] 2605 Deg. of freedom 19 2606 Full point group C2H NOp 4 2607 RotChk: IX=1 Diff= 5.18D-05 2608 Largest Abelian subgroup C2H NOp 4 2609 Largest concise Abelian subgroup C2 NOp 2 2610 Standard orientation: 2611 --------------------------------------------------------------------- 2612 Center Atomic Atomic Coordinates (Angstroms) 2613 Number Number Type X Y Z 2614 --------------------------------------------------------------------- 2615 1 6 0 0.269445 1.410118 -0.000000 2616 2 6 0 -1.064785 0.920662 -0.000000 2617 3 6 0 -1.325389 -0.457058 -0.000000 2618 4 6 0 -0.269445 -1.410118 0.000000 2619 5 6 0 1.064785 -0.920662 -0.000000 2620 6 1 0 -1.904470 1.627522 -0.000000 2621 7 1 0 -2.364759 -0.813041 -0.000000 2622 8 1 0 1.904470 -1.627522 -0.000000 2623 9 6 0 -0.603688 -2.869960 0.000000 2624 10 6 0 0.269445 -3.892070 0.000000 2625 11 1 0 1.355175 -3.742314 0.000000 2626 12 1 0 -1.681859 -3.090152 0.000000 2627 13 1 0 -0.074247 -4.933029 0.000000 2628 14 6 0 0.603688 2.869960 -0.000000 2629 15 1 0 1.681859 3.090152 -0.000000 2630 16 6 0 -0.269445 3.892070 -0.000000 2631 17 1 0 -1.355175 3.742314 -0.000000 2632 18 1 0 0.074247 4.933029 -0.000000 2633 19 6 0 1.325389 0.457058 -0.000000 2634 20 1 0 2.364759 0.813041 -0.000000 2635 --------------------------------------------------------------------- 2636 Rotational constants (GHZ): 4.6266363 0.6849065 0.5965900 2637 Leave Link 202 at Wed Apr 4 10:19:19 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 2638 (Enter /software/Gaussian16/g16_sse4/g16/l301.exe) 2639 Standard basis: STO-3G (5D, 7F) 2640 Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 2641 There are 25 symmetry adapted cartesian basis functions of AG symmetry. 2642 There are 5 symmetry adapted cartesian basis functions of BG symmetry. 2643 There are 5 symmetry adapted cartesian basis functions of AU symmetry. 2644 There are 25 symmetry adapted cartesian basis functions of BU symmetry. 2645 There are 25 symmetry adapted basis functions of AG symmetry. 2646 There are 5 symmetry adapted basis functions of BG symmetry. 2647 There are 5 symmetry adapted basis functions of AU symmetry. 2648 There are 25 symmetry adapted basis functions of BU symmetry. 2649 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions 2650 35 alpha electrons 35 beta electrons 2651 nuclear repulsion energy 445.8952146436 Hartrees. 2652 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 2653 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 2654 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 2655 NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F 2656 Integral buffers will be 131072 words long. 2657 Raffenetti 2 integral format. 2658 Two-electron integral symmetry is turned on. 2659 Leave Link 301 at Wed Apr 4 10:19:19 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1 2660 (Enter /software/Gaussian16/g16_sse4/g16/l302.exe) 2661 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 2662 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. 2663 One-electron integrals computed using PRISM. 2664 One-electron integral symmetry used in STVInt 2665 NBasis= 60 RedAO= T EigKep= 1.81D-01 NBF= 25 5 5 25 2666 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25 2667 Precomputing XC quadrature grid using 2668 IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. 2669 Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 2670 NSgBfM= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20. 2671 Leave Link 302 at Wed Apr 4 10:19:19 2018, MaxMem= 52428800 cpu: 0.5 elap: 0.5 2672 (Enter /software/Gaussian16/g16_sse4/g16/l303.exe) 2673 DipDrv: MaxL=1. 2674 Leave Link 303 at Wed Apr 4 10:19:19 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 2675 (Enter /software/Gaussian16/g16_sse4/g16/l401.exe) 2676 Initial guess from the checkpoint file: "PhCCCC.chk" 2677 B after Tr= 0.000000 -0.000000 0.000000 2678 Rot= 1.000000 -0.000000 -0.000000 -0.000015 Ang= -0.00 deg. 2679 Guess basis will be translated and rotated to current coordinates. 2680 JPrj=2 DoOrth=T DoCkMO=T. 2681 Initial guess orbital symmetries: 2682 Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) 2683 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) 2684 (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) 2685 (AG) (BG) (AU) (BG) (BG) 2686 Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) 2687 (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) 2688 (AG) (AG) (BU) (AG) (BU) 2689 The electronic state of the initial guess is 1-AG. 2690 Leave Link 401 at Wed Apr 4 10:19:20 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1 2691 (Enter /software/Gaussian16/g16_sse4/g16/l502.exe) 2692 Keep R1 ints in memory in symmetry-blocked form, NReq=2566258. 2693 FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 2694 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T 2695 wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 2696 NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 2697 Petite list used in FoFCou. 2698 Closed shell SCF: 2699 Using DIIS extrapolation, IDIIS= 1040. 2700 NGot= 52428800 LenX= 51908911 LenY= 51904870 2701 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. 2702 Requested convergence on MAX density matrix=1.00D-06. 2703 Requested convergence on energy=1.00D-06. 2704 No special actions if energy rises. 2705 2706 Cycle 1 Pass 1 IDiag 1: 2707 E= -382.308266413588 2708 DIIS: error= 2.89D-05 at cycle 1 NSaved= 1. 2709 NSaved= 1 IEnMin= 1 EnMin= -382.308266413588 IErMin= 1 ErrMin= 2.89D-05 2710 ErrMax= 2.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-08 BMatP= 8.96D-08 2711 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 2712 Coeff-Com: 0.100D+01 2713 Coeff: 0.100D+01 2714 Gap= 0.191 Goal= None Shift= 0.000 2715 RMSDP=1.15D-05 MaxDP=9.89D-05 OVMax= 1.65D-04 2716 2717 Cycle 2 Pass 1 IDiag 1: 2718 E= -382.308266593628 Delta-E= -0.000000180040 Rises=F Damp=F 2719 DIIS: error= 1.04D-05 at cycle 2 NSaved= 2. 2720 NSaved= 2 IEnMin= 2 EnMin= -382.308266593628 IErMin= 2 ErrMin= 1.04D-05 2721 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-09 BMatP= 8.96D-08 2722 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 2723 Coeff-Com: 0.450D-01 0.955D+00 2724 Coeff: 0.450D-01 0.955D+00 2725 Gap= 0.191 Goal= None Shift= 0.000 2726 RMSDP=3.71D-06 MaxDP=7.11D-05 DE=-1.80D-07 OVMax= 3.46D-05 2727 2728 Cycle 3 Pass 1 IDiag 1: 2729 E= -382.308266588155 Delta-E= 0.000000005473 Rises=F Damp=F 2730 DIIS: error= 1.57D-05 at cycle 3 NSaved= 3. 2731 NSaved= 3 IEnMin= 2 EnMin= -382.308266593628 IErMin= 2 ErrMin= 1.04D-05 2732 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 6.26D-09 2733 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 2734 Coeff-Com: -0.327D-01 0.591D+00 0.442D+00 2735 Coeff: -0.327D-01 0.591D+00 0.442D+00 2736 Gap= 0.191 Goal= None Shift= 0.000 2737 RMSDP=2.35D-06 MaxDP=5.73D-05 DE= 5.47D-09 OVMax= 5.07D-05 2738 2739 Cycle 4 Pass 1 IDiag 1: 2740 E= -382.308266601499 Delta-E= -0.000000013343 Rises=F Damp=F 2741 DIIS: error= 3.05D-06 at cycle 4 NSaved= 4. 2742 NSaved= 4 IEnMin= 4 EnMin= -382.308266601499 IErMin= 4 ErrMin= 3.05D-06 2743 ErrMax= 3.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-10 BMatP= 6.26D-09 2744 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 2745 Coeff-Com: -0.204D-01 0.285D+00 0.256D+00 0.479D+00 2746 Coeff: -0.204D-01 0.285D+00 0.256D+00 0.479D+00 2747 Gap= 0.191 Goal= None Shift= 0.000 2748 RMSDP=4.53D-07 MaxDP=9.24D-06 DE=-1.33D-08 OVMax= 7.33D-06 2749 2750 Cycle 5 Pass 1 IDiag 1: 2751 E= -382.308266602001 Delta-E= -0.000000000503 Rises=F Damp=F 2752 DIIS: error= 4.44D-07 at cycle 5 NSaved= 5. 2753 NSaved= 5 IEnMin= 5 EnMin= -382.308266602001 IErMin= 5 ErrMin= 4.44D-07 2754 ErrMax= 4.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 3.77D-10 2755 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 2756 Coeff-Com: -0.461D-02 0.490D-01 0.600D-01 0.170D+00 0.726D+00 2757 Coeff: -0.461D-02 0.490D-01 0.600D-01 0.170D+00 0.726D+00 2758 Gap= 0.191 Goal= None Shift= 0.000 2759 RMSDP=9.09D-08 MaxDP=1.39D-06 DE=-5.03D-10 OVMax= 1.31D-06 2760 2761 Cycle 6 Pass 1 IDiag 1: 2762 E= -382.308266602011 Delta-E= -0.000000000010 Rises=F Damp=F 2763 DIIS: error= 1.37D-07 at cycle 6 NSaved= 6. 2764 NSaved= 6 IEnMin= 6 EnMin= -382.308266602011 IErMin= 6 ErrMin= 1.37D-07 2765 ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 1.07D-11 2766 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 2767 Coeff-Com: -0.182D-03-0.464D-02 0.322D-02 0.281D-01 0.323D+00 0.651D+00 2768 Coeff: -0.182D-03-0.464D-02 0.322D-02 0.281D-01 0.323D+00 0.651D+00 2769 Gap= 0.191 Goal= None Shift= 0.000 2770 RMSDP=3.12D-08 MaxDP=3.63D-07 DE=-1.02D-11 OVMax= 4.40D-07 2771 2772 Cycle 7 Pass 1 IDiag 1: 2773 E= -382.308266602015 Delta-E= -0.000000000004 Rises=F Damp=F 2774 DIIS: error= 2.06D-08 at cycle 7 NSaved= 7. 2775 NSaved= 7 IEnMin= 7 EnMin= -382.308266602015 IErMin= 7 ErrMin= 2.06D-08 2776 ErrMax= 2.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-14 BMatP= 1.50D-12 2777 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 2778 Coeff-Com: 0.128D-03-0.390D-02-0.126D-02 0.412D-02 0.946D-01 0.247D+00 2779 Coeff-Com: 0.660D+00 2780 Coeff: 0.128D-03-0.390D-02-0.126D-02 0.412D-02 0.946D-01 0.247D+00 2781 Coeff: 0.660D+00 2782 Gap= 0.191 Goal= None Shift= 0.000 2783 RMSDP=5.69D-09 MaxDP=6.25D-08 DE=-3.87D-12 OVMax= 2.90D-08 2784 2785 SCF Done: E(RB3LYP) = -382.308266602 A.U. after 7 cycles 2786 NFock= 7 Conv=0.57D-08 -V/T= 2.0172 2787 KE= 3.758473007439D+02 PE=-1.776406416010D+03 EE= 5.723556340208D+02 2788 Leave Link 502 at Wed Apr 4 10:19:26 2018, MaxMem= 52428800 cpu: 5.9 elap: 6.0 2789 (Enter /software/Gaussian16/g16_sse4/g16/l701.exe) 2790 ... and contract with generalized density number 0. 2791 Compute integral first derivatives. 2792 Leave Link 701 at Wed Apr 4 10:19:26 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1 2793 (Enter /software/Gaussian16/g16_sse4/g16/l702.exe) 2794 L702 exits ... SP integral derivatives will be done elsewhere. 2795 Leave Link 702 at Wed Apr 4 10:19:26 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 2796 (Enter /software/Gaussian16/g16_sse4/g16/l703.exe) 2797 Integral derivatives from FoFJK, PRISM(SPDF). 2798 Compute integral first derivatives, UseDBF=F ICtDFT= 0. 2799 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. 2800 FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F 2801 IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. 2802 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 2803 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T 2804 wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 2805 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 2806 Petite list used in FoFCou. 2807 Leave Link 703 at Wed Apr 4 10:19:28 2018, MaxMem= 52428800 cpu: 2.0 elap: 2.0 2808 (Enter /software/Gaussian16/g16_sse4/g16/l716.exe) 2809 Dipole = 0.00000000D+00-2.53130850D-14 1.24001096D-31 2810 ***** Axes restored to original set ***** 2811 ------------------------------------------------------------------- 2812 Center Atomic Forces (Hartrees/Bohr) 2813 Number Number X Y Z 2814 ------------------------------------------------------------------- 2815 1 6 -0.000020958 -0.000000000 -0.000043839 2816 2 6 -0.000033724 -0.000000000 0.000010945 2817 3 6 0.000019977 0.000000000 -0.000002114 2818 4 6 0.000020958 0.000000000 0.000043839 2819 5 6 0.000033724 0.000000000 -0.000010945 2820 6 1 0.000002481 0.000000000 -0.000002586 2821 7 1 -0.000004506 -0.000000000 0.000003344 2822 8 1 -0.000002481 -0.000000000 0.000002586 2823 9 6 -0.000035587 -0.000000000 -0.000045155 2824 10 6 0.000012583 0.000000000 -0.000006266 2825 11 1 0.000008836 0.000000000 0.000008133 2826 12 1 -0.000000708 -0.000000000 0.000006098 2827 13 1 -0.000003106 -0.000000000 0.000001871 2828 14 6 0.000035587 0.000000000 0.000045155 2829 15 1 0.000000708 0.000000000 -0.000006098 2830 16 6 -0.000012583 -0.000000000 0.000006266 2831 17 1 -0.000008836 -0.000000000 -0.000008133 2832 18 1 0.000003106 0.000000000 -0.000001871 2833 19 6 -0.000019977 -0.000000000 0.000002114 2834 20 1 0.000004506 0.000000000 -0.000003344 2835 ------------------------------------------------------------------- 2836 Cartesian Forces: Max 0.000045155 RMS 0.000016087 2837 Leave Link 716 at Wed Apr 4 10:19:28 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.0 2838 (Enter /software/Gaussian16/g16_sse4/g16/l103.exe) 2839 2840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 2841 Berny optimization. 2842 Using GEDIIS/GDIIS optimizer. 2843 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. 2844 Internal Forces: Max 0.000035657 RMS 0.000010229 2845 Search for a local minimum. 2846 Step number 5 out of a maximum of 100 2847 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2848 RMS Force = .10229D-04 SwitMx=.10000D-02 MixMth= 2 2849 Mixed Optimization -- En-DIIS/RFO-DIIS 2850 Swapping is turned off. 2851 Update second derivatives using D2CorX and points 1 2 3 4 5 2852 DE= -9.00D-07 DEPred=-8.60D-07 R= 1.05D+00 2853 Trust test= 1.05D+00 RLast= 2.61D-03 DXMaxT set to 5.05D-01 2854 ITU= 0 1 1 1 0 2855 Eigenvalues --- 0.00953 0.00953 0.01871 0.01935 0.01936 2856 Eigenvalues --- 0.01936 0.02216 0.02216 0.02216 0.02323 2857 Eigenvalues --- 0.02383 0.02405 0.02429 0.02844 0.02844 2858 Eigenvalues --- 0.02844 0.02844 0.13783 0.16000 0.16000 2859 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16019 2860 Eigenvalues --- 0.16104 0.16722 0.21788 0.22000 0.22106 2861 Eigenvalues --- 0.22954 0.23339 0.25000 0.25742 0.33268 2862 Eigenvalues --- 0.33293 0.33842 0.33871 0.33908 0.34073 2863 Eigenvalues --- 0.34130 0.34137 0.34250 0.37230 0.37366 2864 Eigenvalues --- 0.38368 0.42903 0.44761 0.47558 0.48647 2865 Eigenvalues --- 0.49643 0.51804 0.56554 0.60923 2866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2867 RFO step: Lambda=-3.24923835D-08. 2868 NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -9.00D-07 SmlDif= 1.00D-05 2869 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 2870 RMS Error= 0.4456428889D-04 NUsed= 3 OKEnD=F EnDIS=F 2871 InvSVX: RCond= 7.73D-07 Info= 0 Equed=N FErr= 1.68D-15 BErr= 1.02D-16 2872 DidBck=F Rises=F RFO-DIIS coefs: 1.08325 -0.08559 0.00234 2873 Iteration 1 RMS(Cart)= 0.00013448 RMS(Int)= 0.00000001 2874 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 2875 ITry= 1 IFail=0 DXMaxC= 6.78D-04 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F 2876 ClnCor: largest displacement from symmetrization is 1.76D-12 for atom 18. 2877 Variable Old X -DE/DX Delta X Delta X Delta X New X 2878 (Linear) (Quad) (Total) 2879 R1 2.68563 0.00001 0.00005 -0.00003 0.00003 2.68566 2880 R2 2.83009 -0.00003 -0.00003 -0.00009 -0.00012 2.82997 2881 R3 2.68803 0.00001 0.00005 -0.00003 0.00002 2.68805 2882 R4 2.64968 0.00002 -0.00002 0.00006 0.00004 2.64972 2883 R5 2.07416 -0.00000 0.00002 -0.00003 -0.00001 2.07415 2884 R6 2.68803 0.00001 0.00005 -0.00003 0.00002 2.68805 2885 R7 2.07613 0.00000 0.00001 0.00000 0.00001 2.07614 2886 R8 2.68563 0.00001 0.00005 -0.00003 0.00003 2.68566 2887 R9 2.83009 -0.00003 -0.00003 -0.00009 -0.00012 2.82997 2888 R10 2.07416 -0.00000 0.00002 -0.00003 -0.00001 2.07415 2889 R11 2.64968 0.00002 -0.00002 0.00006 0.00004 2.64972 2890 R12 2.54031 0.00002 -0.00001 0.00004 0.00003 2.54034 2891 R13 2.07951 0.00001 0.00002 0.00000 0.00002 2.07953 2892 R14 2.07116 -0.00001 0.00003 -0.00005 -0.00002 2.07114 2893 R15 2.07157 -0.00000 0.00001 -0.00002 -0.00000 2.07157 2894 R16 2.07951 0.00001 0.00002 0.00000 0.00002 2.07953 2895 R17 2.54031 0.00002 -0.00001 0.00004 0.00003 2.54034 2896 R18 2.07116 -0.00001 0.00003 -0.00005 -0.00002 2.07114 2897 R19 2.07157 -0.00000 0.00001 -0.00002 -0.00000 2.07157 2898 R20 2.07613 0.00000 0.00001 0.00000 0.00001 2.07614 2899 A1 2.14748 -0.00000 -0.00001 -0.00001 -0.00003 2.14745 2900 A2 2.05576 0.00000 -0.00001 0.00000 -0.00001 2.05575 2901 A3 2.07995 0.00000 0.00002 0.00001 0.00003 2.07998 2902 A4 2.10935 -0.00001 -0.00000 -0.00003 -0.00004 2.10931 2903 A5 2.09027 0.00000 0.00001 0.00000 0.00001 2.09028 2904 A6 2.08357 0.00001 -0.00000 0.00003 0.00003 2.08360 2905 A7 2.11808 0.00001 0.00001 0.00003 0.00004 2.11812 2906 A8 2.08772 -0.00001 -0.00002 -0.00003 -0.00005 2.08768 2907 A9 2.07738 0.00000 0.00000 0.00000 0.00001 2.07739 2908 A10 2.05576 0.00000 -0.00001 0.00000 -0.00001 2.05575 2909 A11 2.07995 0.00000 0.00002 0.00001 0.00003 2.07998 2910 A12 2.14748 -0.00000 -0.00001 -0.00001 -0.00003 2.14745 2911 A13 2.09027 0.00000 0.00001 0.00000 0.00001 2.09028 2912 A14 2.10935 -0.00001 -0.00000 -0.00003 -0.00004 2.10931 2913 A15 2.08357 0.00001 -0.00000 0.00003 0.00003 2.08360 2914 A16 2.20956 0.00004 0.00003 0.00014 0.00017 2.20973 2915 A17 1.99733 -0.00002 0.00005 -0.00011 -0.00006 1.99727 2916 A18 2.07629 -0.00002 -0.00007 -0.00003 -0.00011 2.07619 2917 A19 2.14068 0.00002 0.00003 0.00008 0.00011 2.14080 2918 A20 2.11574 -0.00001 0.00000 -0.00007 -0.00007 2.11567 2919 A21 2.02676 -0.00000 -0.00003 -0.00001 -0.00005 2.02672 2920 A22 1.99733 -0.00002 0.00005 -0.00011 -0.00006 1.99727 2921 A23 2.20956 0.00004 0.00003 0.00014 0.00017 2.20973 2922 A24 2.07629 -0.00002 -0.00007 -0.00003 -0.00011 2.07619 2923 A25 2.14068 0.00002 0.00003 0.00008 0.00011 2.14080 2924 A26 2.11574 -0.00001 0.00000 -0.00007 -0.00007 2.11567 2925 A27 2.02676 -0.00000 -0.00003 -0.00001 -0.00005 2.02672 2926 A28 2.11808 0.00001 0.00001 0.00003 0.00004 2.11812 2927 A29 2.07738 0.00000 0.00000 0.00000 0.00001 2.07739 2928 A30 2.08772 -0.00001 -0.00002 -0.00003 -0.00005 2.08768 2929 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 2930 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 2931 D3 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 2932 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 2933 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 2934 D6 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 2935 D7 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 2936 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 2937 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 2938 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 2939 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 2940 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2941 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 2942 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 2943 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 2944 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2945 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2946 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 2947 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 2948 D20 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2949 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 2950 D22 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 2951 D23 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 2952 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 2953 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 2954 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2955 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2956 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 2957 D29 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 2958 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 2959 D31 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 2960 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2961 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2962 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 2963 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 2964 D36 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 2965 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2966 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 2967 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 2968 D40 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 2969 Item Value Threshold Converged? 2970 Maximum Force 0.000036 0.000450 YES 2971 RMS Force 0.000010 0.000300 YES 2972 Maximum Displacement 0.000678 0.001800 YES 2973 RMS Displacement 0.000134 0.001200 YES 2974 Predicted change in Energy=-1.924880D-08 2975 Optimization completed. 2976 -- Stationary point found. 2977 ---------------------------- 2978 ! Optimized Parameters ! 2979 ! (Angstroms and Degrees) ! 2980 -------------------------- -------------------------- 2981 ! Name Definition Value Derivative Info. ! 2982 -------------------------------------------------------------------------------- 2983 ! R1 R(1,2) 1.4212 -DE/DX = 0.0 ! 2984 ! R2 R(1,14) 1.4976 -DE/DX = 0.0 ! 2985 ! R3 R(1,19) 1.4224 -DE/DX = 0.0 ! 2986 ! R4 R(2,3) 1.4022 -DE/DX = 0.0 ! 2987 ! R5 R(2,6) 1.0976 -DE/DX = 0.0 ! 2988 ! R6 R(3,4) 1.4224 -DE/DX = 0.0 ! 2989 ! R7 R(3,7) 1.0986 -DE/DX = 0.0 ! 2990 ! R8 R(4,5) 1.4212 -DE/DX = 0.0 ! 2991 ! R9 R(4,9) 1.4976 -DE/DX = 0.0 ! 2992 ! R10 R(5,8) 1.0976 -DE/DX = 0.0 ! 2993 ! R11 R(5,19) 1.4022 -DE/DX = 0.0 ! 2994 ! R12 R(9,10) 1.3443 -DE/DX = 0.0 ! 2995 ! R13 R(9,12) 1.1004 -DE/DX = 0.0 ! 2996 ! R14 R(10,11) 1.096 -DE/DX = 0.0 ! 2997 ! R15 R(10,13) 1.0962 -DE/DX = 0.0 ! 2998 ! R16 R(14,15) 1.1004 -DE/DX = 0.0 ! 2999 ! R17 R(14,16) 1.3443 -DE/DX = 0.0 ! 3000 ! R18 R(16,17) 1.096 -DE/DX = 0.0 ! 3001 ! R19 R(16,18) 1.0962 -DE/DX = 0.0 ! 3002 ! R20 R(19,20) 1.0986 -DE/DX = 0.0 ! 3003 ! A1 A(2,1,14) 123.0414 -DE/DX = 0.0 ! 3004 ! A2 A(2,1,19) 117.7863 -DE/DX = 0.0 ! 3005 ! A3 A(14,1,19) 119.1723 -DE/DX = 0.0 ! 3006 ! A4 A(1,2,3) 120.8567 -DE/DX = 0.0 ! 3007 ! A5 A(1,2,6) 119.7635 -DE/DX = 0.0 ! 3008 ! A6 A(3,2,6) 119.3799 -DE/DX = 0.0 ! 3009 ! A7 A(2,3,4) 121.357 -DE/DX = 0.0 ! 3010 ! A8 A(2,3,7) 119.6176 -DE/DX = 0.0 ! 3011 ! A9 A(4,3,7) 119.0253 -DE/DX = 0.0 ! 3012 ! A10 A(3,4,5) 117.7863 -DE/DX = 0.0 ! 3013 ! A11 A(3,4,9) 119.1723 -DE/DX = 0.0 ! 3014 ! A12 A(5,4,9) 123.0414 -DE/DX = 0.0 ! 3015 ! A13 A(4,5,8) 119.7635 -DE/DX = 0.0 ! 3016 ! A14 A(4,5,19) 120.8567 -DE/DX = 0.0 ! 3017 ! A15 A(8,5,19) 119.3799 -DE/DX = 0.0 ! 3018 ! A16 A(4,9,10) 126.5985 -DE/DX = 0.0 ! 3019 ! A17 A(4,9,12) 114.4387 -DE/DX = 0.0 ! 3020 ! A18 A(10,9,12) 118.9628 -DE/DX = 0.0 ! 3021 ! A19 A(9,10,11) 122.6521 -DE/DX = 0.0 ! 3022 ! A20 A(9,10,13) 121.2229 -DE/DX = 0.0 ! 3023 ! A21 A(11,10,13) 116.125 -DE/DX = 0.0 ! 3024 ! A22 A(1,14,15) 114.4387 -DE/DX = 0.0 ! 3025 ! A23 A(1,14,16) 126.5985 -DE/DX = 0.0 ! 3026 ! A24 A(15,14,16) 118.9628 -DE/DX = 0.0 ! 3027 ! A25 A(14,16,17) 122.6521 -DE/DX = 0.0 ! 3028 ! A26 A(14,16,18) 121.2229 -DE/DX = 0.0 ! 3029 ! A27 A(17,16,18) 116.125 -DE/DX = 0.0 ! 3030 ! A28 A(1,19,5) 121.357 -DE/DX = 0.0 ! 3031 ! A29 A(1,19,20) 119.0253 -DE/DX = 0.0 ! 3032 ! A30 A(5,19,20) 119.6176 -DE/DX = 0.0 ! 3033 ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! 3034 ! D2 D(14,1,2,6) 0.0 -DE/DX = 0.0 ! 3035 ! D3 D(19,1,2,3) 0.0 -DE/DX = 0.0 ! 3036 ! D4 D(19,1,2,6) 180.0 -DE/DX = 0.0 ! 3037 ! D5 D(2,1,14,15) 180.0 -DE/DX = 0.0 ! 3038 ! D6 D(2,1,14,16) 0.0 -DE/DX = 0.0 ! 3039 ! D7 D(19,1,14,15) 0.0 -DE/DX = 0.0 ! 3040 ! D8 D(19,1,14,16) 180.0 -DE/DX = 0.0 ! 3041 ! D9 D(2,1,19,5) 0.0 -DE/DX = 0.0 ! 3042 ! D10 D(2,1,19,20) 180.0 -DE/DX = 0.0 ! 3043 ! D11 D(14,1,19,5) 180.0 -DE/DX = 0.0 ! 3044 ! D12 D(14,1,19,20) 0.0 -DE/DX = 0.0 ! 3045 ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! 3046 ! D14 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! 3047 ! D15 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! 3048 ! D16 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! 3049 ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! 3050 ! D18 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! 3051 ! D19 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! 3052 ! D20 D(7,3,4,9) 0.0 -DE/DX = 0.0 ! 3053 ! D21 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! 3054 ! D22 D(3,4,5,19) 0.0 -DE/DX = 0.0 ! 3055 ! D23 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! 3056 ! D24 D(9,4,5,19) 180.0 -DE/DX = 0.0 ! 3057 ! D25 D(3,4,9,10) 180.0 -DE/DX = 0.0 ! 3058 ! D26 D(3,4,9,12) 0.0 -DE/DX = 0.0 ! 3059 ! D27 D(5,4,9,10) 0.0 -DE/DX = 0.0 ! 3060 ! D28 D(5,4,9,12) 180.0 -DE/DX = 0.0 ! 3061 ! D29 D(4,5,19,1) 0.0 -DE/DX = 0.0 ! 3062 ! D30 D(4,5,19,20) 180.0 -DE/DX = 0.0 ! 3063 ! D31 D(8,5,19,1) 180.0 -DE/DX = 0.0 ! 3064 ! D32 D(8,5,19,20) 0.0 -DE/DX = 0.0 ! 3065 ! D33 D(4,9,10,11) 0.0 -DE/DX = 0.0 ! 3066 ! D34 D(4,9,10,13) 180.0 -DE/DX = 0.0 ! 3067 ! D35 D(12,9,10,11) 180.0 -DE/DX = 0.0 ! 3068 ! D36 D(12,9,10,13) 0.0 -DE/DX = 0.0 ! 3069 ! D37 D(1,14,16,17) 0.0 -DE/DX = 0.0 ! 3070 ! D38 D(1,14,16,18) 180.0 -DE/DX = 0.0 ! 3071 ! D39 D(15,14,16,17) 180.0 -DE/DX = 0.0 ! 3072 ! D40 D(15,14,16,18) 0.0 -DE/DX = 0.0 ! 3073 -------------------------------------------------------------------------------- 3074 Lowest energy point so far. Saving SCF results. 3075 Largest change from initial coordinates is atom 18 2.069 Angstoms. 3076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 3077 3078 Leave Link 103 at Wed Apr 4 10:19:28 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 3079 (Enter /software/Gaussian16/g16_sse4/g16/l202.exe) 3080 Input orientation: 3081 --------------------------------------------------------------------- 3082 Center Atomic Atomic Coordinates (Angstroms) 3083 Number Number Type X Y Z 3084 --------------------------------------------------------------------- 3085 1 6 0 -0.075862 -0.000000 0.026976 3086 2 6 0 -0.004525 -0.000000 1.446359 3087 3 6 0 1.233736 -0.000000 2.104185 3088 4 6 0 2.457289 0.000000 1.378746 3089 5 6 0 2.385952 0.000000 -0.040637 3090 6 1 0 -0.928780 -0.000000 2.038370 3091 7 1 0 1.265144 -0.000000 3.202377 3092 8 1 0 3.310207 0.000000 -0.632647 3093 9 6 0 3.752112 0.000000 2.131268 3094 10 6 0 4.987336 0.000000 1.600898 3095 11 1 0 5.166622 0.000000 0.519652 3096 12 1 0 3.642331 0.000000 3.226205 3097 13 1 0 5.879352 0.000000 2.238101 3098 14 6 0 -1.370685 -0.000000 -0.725546 3099 15 1 0 -1.260904 -0.000000 -1.820483 3100 16 6 0 -2.605909 -0.000000 -0.195175 3101 17 1 0 -2.785195 -0.000000 0.886071 3102 18 1 0 -3.497925 -0.000000 -0.832378 3103 19 6 0 1.147690 0.000000 -0.698462 3104 20 1 0 1.116283 0.000000 -1.796655 3105 --------------------------------------------------------------------- 3106 Distance matrix (angstroms): 3107 1 2 3 4 5 3108 1 C 0.000000 3109 2 C 1.421174 0.000000 3110 3 C 2.455574 1.402150 0.000000 3111 4 C 2.871260 2.462742 1.422442 0.000000 3112 5 C 2.462742 2.815233 2.434720 1.421174 0.000000 3113 6 H 2.184759 1.097599 2.163517 3.449719 3.912763 3114 7 H 3.446950 2.166946 1.098641 2.178724 3.431231 3115 8 H 3.449719 3.912763 3.435401 2.184759 1.097599 3116 9 C 4.368229 3.818563 2.518521 1.497617 2.565845 3117 10 C 5.302188 4.994252 3.787190 2.539781 3.076009 3118 11 H 5.265583 5.253527 4.240086 2.842275 2.836556 3119 12 H 4.905102 4.058006 2.657115 2.194864 3.500106 3120 13 H 6.352452 5.936907 4.647545 3.528315 4.170910 3121 14 C 1.497617 2.565845 3.845827 4.368229 3.818563 3122 15 H 2.194864 3.500106 4.650403 4.905102 4.058006 3123 16 C 2.539781 3.076009 4.475481 5.302188 4.994252 3124 17 H 2.842275 2.836556 4.199477 5.265583 5.253527 3125 18 H 3.528315 4.170910 5.568844 6.352452 5.936907 3126 19 C 1.422442 2.434720 2.803968 2.455574 1.402150 3127 20 H 2.178724 3.431231 3.902607 3.446950 2.166946 3128 6 7 8 9 10 3129 6 H 0.000000 3130 7 H 2.483589 0.000000 3131 8 H 5.010323 4.346228 0.000000 3132 9 C 4.681813 2.707819 2.799019 0.000000 3133 10 C 5.932268 4.052092 2.793114 1.344273 0.000000 3134 11 H 6.281753 4.734823 2.184965 2.144329 1.096009 3135 12 H 4.722923 2.377307 3.873119 1.100427 2.109659 3136 13 H 6.811061 4.713889 3.852493 2.129921 1.096230 3137 14 C 2.799019 4.730345 4.681813 5.865529 6.770286 3138 15 H 3.873119 5.622280 4.722923 6.383311 7.123647 3139 16 C 2.793114 5.150574 5.932268 6.770286 7.802772 3140 17 H 2.184965 4.665889 6.281753 6.654840 7.805332 3141 18 H 3.852493 6.242281 6.811061 7.832384 8.827258 3142 19 C 3.435401 3.902607 2.163517 3.845827 4.475481 3143 20 H 4.346228 5.001247 2.483589 4.730345 5.150574 3144 11 12 13 14 15 3145 11 H 0.000000 3146 12 H 3.106267 0.000000 3147 13 H 1.860390 2.445529 0.000000 3148 14 C 6.654840 6.383311 7.832384 0.000000 3149 15 H 6.840272 7.036389 8.213121 1.100427 0.000000 3150 16 C 7.805332 7.123647 8.827258 1.344273 2.109659 3151 17 H 7.960255 6.840272 8.769399 2.144329 3.106267 3152 18 H 8.769399 8.213121 9.867176 2.129921 2.445529 3153 19 C 4.199477 4.650403 5.568844 2.518521 2.657115 3154 20 H 4.665889 5.622280 6.242281 2.707819 2.377307 3155 16 17 18 19 20 3156 16 C 0.000000 3157 17 H 1.096009 0.000000 3158 18 H 1.096230 1.860390 0.000000 3159 19 C 3.787190 4.240086 4.647545 0.000000 3160 20 H 4.052092 4.734823 4.713889 1.098641 0.000000 3161 Stoichiometry C10H10 3162 Framework group C2H[SGH(C10H10)] 3163 Deg. of freedom 19 3164 Full point group C2H NOp 4 3165 RotChk: IX=1 Diff= 2.27D-16 3166 Largest Abelian subgroup C2H NOp 4 3167 Largest concise Abelian subgroup C2 NOp 2 3168 Standard orientation: 3169 --------------------------------------------------------------------- 3170 Center Atomic Atomic Coordinates (Angstroms) 3171 Number Number Type X Y Z 3172 --------------------------------------------------------------------- 3173 1 6 0 0.269445 1.410118 0.000000 3174 2 6 0 -1.064785 0.920662 0.000000 3175 3 6 0 -1.325389 -0.457058 -0.000000 3176 4 6 0 -0.269445 -1.410118 0.000000 3177 5 6 0 1.064785 -0.920662 0.000000 3178 6 1 0 -1.904470 1.627522 0.000000 3179 7 1 0 -2.364759 -0.813041 -0.000000 3180 8 1 0 1.904470 -1.627522 0.000000 3181 9 6 0 -0.603688 -2.869960 -0.000000 3182 10 6 0 0.269445 -3.892070 -0.000000 3183 11 1 0 1.355175 -3.742314 -0.000000 3184 12 1 0 -1.681859 -3.090152 -0.000000 3185 13 1 0 -0.074247 -4.933029 -0.000000 3186 14 6 0 0.603688 2.869960 -0.000000 3187 15 1 0 1.681859 3.090152 -0.000000 3188 16 6 0 -0.269445 3.892070 -0.000000 3189 17 1 0 -1.355175 3.742314 -0.000000 3190 18 1 0 0.074247 4.933029 -0.000000 3191 19 6 0 1.325389 0.457058 -0.000000 3192 20 1 0 2.364759 0.813041 -0.000000 3193 --------------------------------------------------------------------- 3194 Rotational constants (GHZ): 4.6266363 0.6849065 0.5965900 3195 Leave Link 202 at Wed Apr 4 10:19:28 2018, MaxMem= 52428800 cpu: 0.0 elap: 0.0 3196 (Enter /software/Gaussian16/g16_sse4/g16/l601.exe) 3197 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. 3198 3199 ********************************************************************** 3200 3201 Population analysis using the SCF density. 3202 3203 ********************************************************************** 3204 3205 Orbital symmetries: 3206 Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) 3207 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) 3208 (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) 3209 (AG) (BG) (AU) (BG) (BG) 3210 Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) 3211 (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) 3212 (AG) (AG) (BU) (AG) (BU) 3213 The electronic state is 1-AG. 3214 Alpha occ. eigenvalues -- -10.02022 -10.02017 -10.00811 -10.00811 -10.00679 3215 Alpha occ. eigenvalues -- -10.00678 -10.00605 -10.00591 -9.99233 -9.99233 3216 Alpha occ. eigenvalues -- -0.80951 -0.75398 -0.71797 -0.69979 -0.66751 3217 Alpha occ. eigenvalues -- -0.58869 -0.55892 -0.53166 -0.51018 -0.45745 3218 Alpha occ. eigenvalues -- -0.43936 -0.41061 -0.39795 -0.39607 -0.37397 3219 Alpha occ. eigenvalues -- -0.35115 -0.34729 -0.32451 -0.31125 -0.29279 3220 Alpha occ. eigenvalues -- -0.28745 -0.26354 -0.21245 -0.19505 -0.15308 3221 Alpha virt. eigenvalues -- 0.03742 0.09037 0.11061 0.18220 0.27253 3222 Alpha virt. eigenvalues -- 0.33223 0.34074 0.37937 0.38145 0.41097 3223 Alpha virt. eigenvalues -- 0.41196 0.42674 0.43962 0.45274 0.47826 3224 Alpha virt. eigenvalues -- 0.52626 0.54580 0.57601 0.59946 0.62500 3225 Alpha virt. eigenvalues -- 0.63968 0.68283 0.71722 0.77955 0.79458 3226 Condensed to atoms (all electrons): 3227 1 2 3 4 5 6 3228 1 C 4.778685 0.488314 -0.027151 -0.009775 -0.026978 -0.024563 3229 2 C 0.488314 4.810697 0.508964 -0.026978 -0.010504 0.387886 3230 3 C -0.027151 0.508964 4.815051 0.488803 -0.030714 -0.025273 3231 4 C -0.009775 -0.026978 0.488803 4.778685 0.488314 0.001331 3232 5 C -0.026978 -0.010504 -0.030714 0.488314 4.810697 0.000032 3233 6 H -0.024563 0.387886 -0.025273 0.001331 0.000032 0.586975 3234 7 H 0.001335 -0.025216 0.387929 -0.025299 0.001342 -0.003828 3235 8 H 0.001331 0.000032 0.001347 -0.024563 0.387886 0.000002 3236 9 C 0.000016 0.000818 -0.028764 0.411854 -0.024069 -0.000015 3237 10 C 0.000000 -0.000007 0.000680 -0.023790 -0.003966 0.000000 3238 11 H -0.000000 -0.000000 0.000012 -0.003531 -0.000561 0.000000 3239 12 H -0.000001 0.000022 -0.003961 -0.026065 0.001086 -0.000002 3240 13 H 0.000000 0.000000 -0.000016 0.001320 0.000018 -0.000000 3241 14 C 0.411854 -0.024069 0.000749 0.000016 0.000818 -0.003039 3242 15 H -0.026065 0.001086 -0.000017 -0.000001 0.000022 0.000019 3243 16 C -0.023790 -0.003966 0.000015 0.000000 -0.000007 -0.000606 3244 17 H -0.003531 -0.000561 -0.000012 -0.000000 -0.000000 0.000562 3245 18 H 0.001320 0.000018 0.000000 0.000000 0.000000 -0.000017 3246 19 C 0.488803 -0.030714 -0.011069 -0.027151 0.508964 0.001347 3247 20 H -0.025299 0.001342 0.000039 0.001335 -0.025216 -0.000034 3248 7 8 9 10 11 12 3249 1 C 0.001335 0.001331 0.000016 0.000000 -0.000000 -0.000001 3250 2 C -0.025216 0.000032 0.000818 -0.000007 -0.000000 0.000022 3251 3 C 0.387929 0.001347 -0.028764 0.000680 0.000012 -0.003961 3252 4 C -0.025299 -0.024563 0.411854 -0.023790 -0.003531 -0.026065 3253 5 C 0.001342 0.387886 -0.024069 -0.003966 -0.000561 0.001086 3254 6 H -0.003828 0.000002 -0.000015 0.000000 0.000000 -0.000002 3255 7 H 0.588887 -0.000034 -0.003902 0.000029 0.000001 0.001033 3256 8 H -0.000034 0.586975 -0.003039 -0.000606 0.000562 0.000019 3257 9 C -0.003902 -0.003039 4.798265 0.586090 -0.023812 0.386251 3258 10 C 0.000029 -0.000606 0.586090 4.849822 0.385946 -0.027666 3259 11 H 0.000001 0.000562 -0.023812 0.385946 0.586748 0.002044 3260 12 H 0.001033 0.000019 0.386251 -0.027666 0.002044 0.595464 3261 13 H -0.000002 -0.000017 -0.024048 0.388265 -0.023726 -0.005093 3262 14 C -0.000014 -0.000015 0.000000 -0.000000 0.000000 -0.000000 3263 15 H 0.000000 -0.000002 -0.000000 0.000000 -0.000000 0.000000 3264 16 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 3265 17 H 0.000002 0.000000 0.000000 0.000000 -0.000000 -0.000000 3266 18 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 3267 19 C 0.000039 -0.025273 0.000749 0.000015 -0.000012 -0.000017 3268 20 H 0.000002 -0.003828 -0.000014 0.000000 0.000002 0.000000 3269 13 14 15 16 17 18 3270 1 C 0.000000 0.411854 -0.026065 -0.023790 -0.003531 0.001320 3271 2 C 0.000000 -0.024069 0.001086 -0.003966 -0.000561 0.000018 3272 3 C -0.000016 0.000749 -0.000017 0.000015 -0.000012 0.000000 3273 4 C 0.001320 0.000016 -0.000001 0.000000 -0.000000 0.000000 3274 5 C 0.000018 0.000818 0.000022 -0.000007 -0.000000 0.000000 3275 6 H -0.000000 -0.003039 0.000019 -0.000606 0.000562 -0.000017 3276 7 H -0.000002 -0.000014 0.000000 0.000000 0.000002 -0.000000 3277 8 H -0.000017 -0.000015 -0.000002 0.000000 0.000000 -0.000000 3278 9 C -0.024048 0.000000 -0.000000 -0.000000 0.000000 -0.000000 3279 10 C 0.388265 -0.000000 0.000000 -0.000000 0.000000 0.000000 3280 11 H -0.023726 0.000000 -0.000000 0.000000 -0.000000 0.000000 3281 12 H -0.005093 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3282 13 H 0.583955 -0.000000 -0.000000 0.000000 0.000000 -0.000000 3283 14 C -0.000000 4.798265 0.386251 0.586090 -0.023812 -0.024048 3284 15 H -0.000000 0.386251 0.595464 -0.027666 0.002044 -0.005093 3285 16 C 0.000000 0.586090 -0.027666 4.849822 0.385946 0.388265 3286 17 H 0.000000 -0.023812 0.002044 0.385946 0.586748 -0.023726 3287 18 H -0.000000 -0.024048 -0.005093 0.388265 -0.023726 0.583955 3288 19 C 0.000000 -0.028764 -0.003961 0.000680 0.000012 -0.000016 3289 20 H -0.000000 -0.003902 0.001033 0.000029 0.000001 -0.000002 3290 19 20 3291 1 C 0.488803 -0.025299 3292 2 C -0.030714 0.001342 3293 3 C -0.011069 0.000039 3294 4 C -0.027151 0.001335 3295 5 C 0.508964 -0.025216 3296 6 H 0.001347 -0.000034 3297 7 H 0.000039 0.000002 3298 8 H -0.025273 -0.003828 3299 9 C 0.000749 -0.000014 3300 10 C 0.000015 0.000000 3301 11 H -0.000012 0.000002 3302 12 H -0.000017 0.000000 3303 13 H 0.000000 -0.000000 3304 14 C -0.028764 -0.003902 3305 15 H -0.003961 0.001033 3306 16 C 0.000680 0.000029 3307 17 H 0.000012 0.000001 3308 18 H -0.000016 -0.000002 3309 19 C 4.815051 0.387929 3310 20 H 0.387929 0.588887 3311 Mulliken charges: 3312 1 3313 1 C -0.004504 3314 2 C -0.077163 3315 3 C -0.076614 3316 4 C -0.004504 3317 5 C -0.077163 3318 6 H 0.079223 3319 7 H 0.077694 3320 8 H 0.079223 3321 9 C -0.076380 3322 10 C -0.154812 3323 11 H 0.076327 3324 12 H 0.076884 3325 13 H 0.079344 3326 14 C -0.076380 3327 15 H 0.076884 3328 16 C -0.154812 3329 17 H 0.076327 3330 18 H 0.079344 3331 19 C -0.076614 3332 20 H 0.077694 3333 Sum of Mulliken charges = 0.00000 3334 Mulliken charges with hydrogens summed into heavy atoms: 3335 1 3336 1 C -0.004504 3337 2 C 0.002060 3338 3 C 0.001080 3339 4 C -0.004504 3340 5 C 0.002060 3341 9 C 0.000505 3342 10 C 0.000859 3343 14 C 0.000505 3344 16 C 0.000859 3345 19 C 0.001080 3346 Electronic spatial extent (au): <R**2>= 1861.7945 3347 Charge= 0.0000 electrons 3348 Dipole moment (field-independent basis, Debye): 3349 X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 3350 Quadrupole moment (field-independent basis, Debye-Ang): 3351 XX= -50.2214 YY= -50.7163 ZZ= -58.6254 3352 XY= 0.0592 XZ= -0.0000 YZ= 0.0000 3353 Traceless Quadrupole moment (field-independent basis, Debye-Ang): 3354 XX= 2.9663 YY= 2.4714 ZZ= -5.4377 3355 XY= 0.0592 XZ= -0.0000 YZ= 0.0000 3356 Octapole moment (field-independent basis, Debye-Ang**2): 3357 XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 3358 XXY= 0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000 3359 YYZ= -0.0000 XYZ= -0.0000 3360 Hexadecapole moment (field-independent basis, Debye-Ang**3): 3361 XXXX= -330.0839 YYYY= -1862.0830 ZZZZ= -47.6115 XXXY= -13.8278 3362 XXXZ= -0.0000 YYYX= -8.0698 YYYZ= 0.0000 ZZZX= -0.0000 3363 ZZZY= 0.0000 XXYY= -367.7292 XXZZ= -72.2575 YYZZ= -367.5501 3364 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -5.8273 3365 N-N= 4.458952146436D+02 E-N=-1.776406417575D+03 KE= 3.758473007439D+02 3366 Symmetry AG KE= 1.814054557872D+02 3367 Symmetry BG KE= 7.823289115055D+00 3368 Symmetry AU KE= 4.696944386325D+00 3369 Symmetry BU KE= 1.819216114554D+02 3370 No NMR shielding tensors so no spin-rotation constants. 3371 Leave Link 601 at Wed Apr 4 10:19:28 2018, MaxMem= 52428800 cpu: 0.1 elap: 0.1 3372 (Enter /software/Gaussian16/g16_sse4/g16/l9999.exe) 3373 B after Tr= 0.007017 0.000000 -0.011816 3374 Rot= 0.999997 0.000000 0.002630 0.000000 Ang= 0.30 deg. 3375 Final structure in terms of initial Z-matrix: 3376 C 3377 C,1,B1 3378 C,2,B2,1,A1 3379 C,3,B3,2,A2,1,D1,0 3380 C,4,B4,3,A3,2,D2,0 3381 H,2,B5,1,A4,5,D3,0 3382 H,3,B6,2,A5,1,D4,0 3383 H,5,B7,4,A6,3,D5,0 3384 C,4,B8,3,A7,2,D6,0 3385 C,9,B9,4,A8,3,D7,0 3386 H,10,B10,9,A9,4,D8,0 3387 H,9,B11,4,A10,3,D9,0 3388 H,10,B12,9,A11,4,D10,0 3389 C,1,B13,2,A12,3,D11,0 3390 H,14,B14,1,A13,2,D12,0 3391 C,14,B15,1,A14,2,D13,0 3392 H,16,B16,14,A15,1,D14,0 3393 H,16,B17,14,A16,1,D15,0 3394 C,5,B18,4,A17,3,D16,0 3395 H,19,B19,5,A18,4,D17,0 3396 Variables: 3397 B1=1.4211744 3398 B2=1.40215034 3399 B3=1.42244218 3400 B4=1.4211744 3401 B5=1.09759899 3402 B6=1.09864124 3403 B7=1.09759899 3404 B8=1.49761664 3405 B9=1.3442734 3406 B10=1.09600932 3407 B11=1.10042675 3408 B12=1.09623016 3409 B13=1.49761664 3410 B14=1.10042675 3411 B15=1.3442734 3412 B16=1.09600932 3413 B17=1.09623016 3414 B18=1.40215034 3415 B19=1.09864124 3416 A1=120.85667075 3417 A2=121.35704674 3418 A3=117.78628251 3419 A4=119.76346486 3420 A5=119.61760686 3421 A6=119.76346486 3422 A7=119.17231374 3423 A8=126.59849964 3424 A9=122.65211116 3425 A10=114.43871548 3426 A11=121.22293053 3427 A12=123.04140375 3428 A13=114.43871548 3429 A14=126.59849964 3430 A15=122.65211116 3431 A16=121.22293053 3432 A17=120.85667075 3433 A18=119.61760686 3434 D1=0. 3435 D2=0. 3436 D3=180. 3437 D4=180. 3438 D5=180. 3439 D6=180. 3440 D7=180. 3441 D8=0. 3442 D9=0. 3443 D10=180. 3444 D11=180. 3445 D12=180. 3446 D13=0. 3447 D14=0. 3448 D15=180. 3449 D16=0. 3450 D17=180. 3451 1\1\GINC-QNODE4109\FOpt\RB3LYP\STO-3G\C10H10\ASR731\04-Apr-2018\0\\#p 3452 b3lyp/sto-3g opt\\Title Card Required\\0,1\C,-0.0758620095,0.,0.026976 3453 172\C,-0.0045249089,0.,1.4463590272\C,1.233736384,0.,2.1041846497\C,2. 3454 4572888655,0.,1.3787460974\C,2.3859517648,0.,-0.0406367578\H,-0.928779 3455 65,0.,2.038369764\H,1.2651436192,0.,3.2023768764\H,3.3102065059,0.,-0. 3456 6326474946\C,3.7521118658,0.,2.1312678481\C,4.9873358742,0.,1.60089758 3457 06\H,5.1666218259,0.,0.5196515525\H,3.6423310639,0.,3.2262049273\H,5.8 3458 793519852,0.,2.2381007064\C,-1.3706850098,0.,-0.7255455787\H,-1.260904 3459 2079,0.,-1.820482658\C,-2.6059090183,0.,-0.1951753113\H,-2.78519497,0. 3460 ,0.8860707169\H,-3.4979251292,0.,-0.832378437\C,1.147690472,0.,-0.6984 3461 623803\H,1.1162832367,0.,-1.796654607\\Version=ES64L-G16RevA.03\State= 3462 1-AG\HF=-382.3082666\RMSD=5.687e-09\RMSF=1.609e-05\Dipole=0.,0.,0.\Qua 3463 drupole=1.8448826,-4.0427965,2.1979139,0.,-0.0680206,0.\PG=C02H [SGH(C 3464 10H10)]\\@ 3465 3466 3467 ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, 3468 BUT QUEERER THAN WE CAN SUPPOSE ... 3469 3470 -- J. B. S. HALDANE 3471 Job cpu time: 0 days 0 hours 0 minutes 50.1 seconds. 3472 Elapsed time: 0 days 0 hours 0 minutes 50.1 seconds. 3473 File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 16 Scr= 1 3474 Normal termination of Gaussian 16 at Wed Apr 4 10:19:28 2018. 3475