Entering Gaussian System, Link 0=g09 Input=C2H6.inp Output=C2H6.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-114356.inp" -scrdir="/mnt/beegfs/tmpdir/42440/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 114357. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 1-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ------------------------------------- #p ROCCSD(T) cc-pV5Z pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Mon Apr 1 23:58:55 2019, MaxMem= 13421772800 cpu: 2.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 AA H 1 AH 2 HAA H 1 AH 2 HAA 3 120. 0 H 1 AH 2 HAA 3 -120. 0 H 2 AH 1 HAA 3 180. 0 H 2 AH 1 HAA 6 120. 0 H 2 AH 1 HAA 6 -120. 0 Variables: AA 1.53004 AH 1.09485 HAA 111.37414 NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 IAtWgt= 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Mon Apr 1 23:58:55 2019, MaxMem= 13421772800 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.530036 3 1 0 1.019544 0.000000 -0.399024 4 1 0 -0.509772 -0.882951 -0.399024 5 1 0 -0.509772 0.882951 -0.399024 6 1 0 -1.019544 0.000000 1.929061 7 1 0 0.509772 -0.882951 1.929061 8 1 0 0.509772 0.882951 1.929061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530036 0.000000 3 H 1.094847 2.181913 0.000000 4 H 1.094847 2.181913 1.765902 0.000000 5 H 1.094847 2.181913 1.765902 1.765902 0.000000 6 H 2.181913 1.094847 3.094812 2.541545 2.541545 7 H 2.181913 1.094847 2.541545 2.541545 3.094812 8 H 2.181913 1.094847 2.541545 3.094812 2.541545 6 7 8 6 H 0.000000 7 H 1.765902 0.000000 8 H 1.765902 1.765902 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765018 2 6 0 0.000000 0.000000 -0.765018 3 1 0 0.000000 1.019544 1.164042 4 1 0 -0.882951 -0.509772 1.164042 5 1 0 0.882951 -0.509772 1.164042 6 1 0 0.000000 -1.019544 -1.164042 7 1 0 -0.882951 0.509772 -1.164042 8 1 0 0.882951 0.509772 -1.164042 --------------------------------------------------------------------- Rotational constants (GHZ): 80.4023464 19.9105564 19.9105564 Leave Link 202 at Mon Apr 1 23:58:55 2019, MaxMem= 13421772800 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pV5Z (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 8 primitive shells out of 192 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.445674818533 0.9677000000D+05 0.4625203266D-04 0.1450000000D+05 0.3324069183D-03 0.3300000000D+04 0.1767277677D-02 0.9358000000D+03 0.7354171702D-02 0.3062000000D+03 0.2611963959D-01 0.1113000000D+03 0.7807287867D-01 0.4390000000D+02 0.1959607249D+00 0.1840000000D+02 0.3683568961D+00 0.8054000000D+01 0.4404591813D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.445674818533 0.9358000000D+03 -0.5149307386D-04 0.3062000000D+03 -0.1884316386D-03 0.1113000000D+03 -0.2667334384D-02 0.4390000000D+02 -0.1333849355D-01 0.1840000000D+02 -0.7549891227D-01 0.8054000000D+01 -0.2599952349D+00 0.3637000000D+01 -0.6974918333D+00 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.445674818533 0.1656000000D+01 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.445674818533 0.6333000000D+00 0.1000000000D+01 Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.445674818533 0.2545000000D+00 0.1000000000D+01 Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.445674818533 0.1019000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 1.445674818533 0.1018000000D+03 0.6748259919D-02 0.2404000000D+02 0.5283486105D-01 0.7571000000D+01 0.2398548186D+00 0.2732000000D+01 0.7877211236D+00 Atom C1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 1.445674818533 0.1085000000D+01 0.1000000000D+01 Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.445674818533 0.4496000000D+00 0.1000000000D+01 Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.445674818533 0.1876000000D+00 0.1000000000D+01 Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.445674818533 0.7606000000D-01 0.1000000000D+01 Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.445674818533 0.3134000000D+01 0.1000000000D+01 Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.445674818533 0.1233000000D+01 0.1000000000D+01 Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.445674818533 0.4850000000D+00 0.1000000000D+01 Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.445674818533 0.1910000000D+00 0.1000000000D+01 Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 1.445674818533 0.2006000000D+01 0.1000000000D+01 Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 1.445674818533 0.8380000000D+00 0.1000000000D+01 Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 1.445674818533 0.3500000000D+00 0.1000000000D+01 Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 1.445674818533 0.1753000000D+01 0.1000000000D+01 Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 1.445674818533 0.6780000000D+00 0.1000000000D+01 Atom C1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 1.445674818533 0.1259000000D+01 0.1000000000D+01 Atom C2 Shell 22 S 9 bf 92 - 92 0.000000000000 0.000000000000 -1.445674818533 0.9677000000D+05 0.4625203266D-04 0.1450000000D+05 0.3324069183D-03 0.3300000000D+04 0.1767277677D-02 0.9358000000D+03 0.7354171702D-02 0.3062000000D+03 0.2611963959D-01 0.1113000000D+03 0.7807287867D-01 0.4390000000D+02 0.1959607249D+00 0.1840000000D+02 0.3683568961D+00 0.8054000000D+01 0.4404591813D+00 Atom C2 Shell 23 S 7 bf 93 - 93 0.000000000000 0.000000000000 -1.445674818533 0.9358000000D+03 -0.5149307386D-04 0.3062000000D+03 -0.1884316386D-03 0.1113000000D+03 -0.2667334384D-02 0.4390000000D+02 -0.1333849355D-01 0.1840000000D+02 -0.7549891227D-01 0.8054000000D+01 -0.2599952349D+00 0.3637000000D+01 -0.6974918333D+00 Atom C2 Shell 24 S 1 bf 94 - 94 0.000000000000 0.000000000000 -1.445674818533 0.1656000000D+01 0.1000000000D+01 Atom C2 Shell 25 S 1 bf 95 - 95 0.000000000000 0.000000000000 -1.445674818533 0.6333000000D+00 0.1000000000D+01 Atom C2 Shell 26 S 1 bf 96 - 96 0.000000000000 0.000000000000 -1.445674818533 0.2545000000D+00 0.1000000000D+01 Atom C2 Shell 27 S 1 bf 97 - 97 0.000000000000 0.000000000000 -1.445674818533 0.1019000000D+00 0.1000000000D+01 Atom C2 Shell 28 P 4 bf 98 - 100 0.000000000000 0.000000000000 -1.445674818533 0.1018000000D+03 0.6748259919D-02 0.2404000000D+02 0.5283486105D-01 0.7571000000D+01 0.2398548186D+00 0.2732000000D+01 0.7877211236D+00 Atom C2 Shell 29 P 1 bf 101 - 103 0.000000000000 0.000000000000 -1.445674818533 0.1085000000D+01 0.1000000000D+01 Atom C2 Shell 30 P 1 bf 104 - 106 0.000000000000 0.000000000000 -1.445674818533 0.4496000000D+00 0.1000000000D+01 Atom C2 Shell 31 P 1 bf 107 - 109 0.000000000000 0.000000000000 -1.445674818533 0.1876000000D+00 0.1000000000D+01 Atom C2 Shell 32 P 1 bf 110 - 112 0.000000000000 0.000000000000 -1.445674818533 0.7606000000D-01 0.1000000000D+01 Atom C2 Shell 33 D 1 bf 113 - 117 0.000000000000 0.000000000000 -1.445674818533 0.3134000000D+01 0.1000000000D+01 Atom C2 Shell 34 D 1 bf 118 - 122 0.000000000000 0.000000000000 -1.445674818533 0.1233000000D+01 0.1000000000D+01 Atom C2 Shell 35 D 1 bf 123 - 127 0.000000000000 0.000000000000 -1.445674818533 0.4850000000D+00 0.1000000000D+01 Atom C2 Shell 36 D 1 bf 128 - 132 0.000000000000 0.000000000000 -1.445674818533 0.1910000000D+00 0.1000000000D+01 Atom C2 Shell 37 F 1 bf 133 - 139 0.000000000000 0.000000000000 -1.445674818533 0.2006000000D+01 0.1000000000D+01 Atom C2 Shell 38 F 1 bf 140 - 146 0.000000000000 0.000000000000 -1.445674818533 0.8380000000D+00 0.1000000000D+01 Atom C2 Shell 39 F 1 bf 147 - 153 0.000000000000 0.000000000000 -1.445674818533 0.3500000000D+00 0.1000000000D+01 Atom C2 Shell 40 G 1 bf 154 - 162 0.000000000000 0.000000000000 -1.445674818533 0.1753000000D+01 0.1000000000D+01 Atom C2 Shell 41 G 1 bf 163 - 171 0.000000000000 0.000000000000 -1.445674818533 0.6780000000D+00 0.1000000000D+01 Atom C2 Shell 42 H 1 bf 172 - 182 0.000000000000 0.000000000000 -1.445674818533 0.1259000000D+01 0.1000000000D+01 Atom H3 Shell 43 S 4 bf 183 - 183 0.000000000000 1.926659236075 2.199721355249 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H3 Shell 44 S 1 bf 184 - 184 0.000000000000 1.926659236075 2.199721355249 0.1283000000D+01 0.1000000000D+01 Atom H3 Shell 45 S 1 bf 185 - 185 0.000000000000 1.926659236075 2.199721355249 0.4655000000D+00 0.1000000000D+01 Atom H3 Shell 46 S 1 bf 186 - 186 0.000000000000 1.926659236075 2.199721355249 0.1811000000D+00 0.1000000000D+01 Atom H3 Shell 47 S 1 bf 187 - 187 0.000000000000 1.926659236075 2.199721355249 0.7279000000D-01 0.1000000000D+01 Atom H3 Shell 48 P 1 bf 188 - 190 0.000000000000 1.926659236075 2.199721355249 0.4516000000D+01 0.1000000000D+01 Atom H3 Shell 49 P 1 bf 191 - 193 0.000000000000 1.926659236075 2.199721355249 0.1712000000D+01 0.1000000000D+01 Atom H3 Shell 50 P 1 bf 194 - 196 0.000000000000 1.926659236075 2.199721355249 0.6490000000D+00 0.1000000000D+01 Atom H3 Shell 51 P 1 bf 197 - 199 0.000000000000 1.926659236075 2.199721355249 0.2460000000D+00 0.1000000000D+01 Atom H3 Shell 52 D 1 bf 200 - 204 0.000000000000 1.926659236075 2.199721355249 0.2950000000D+01 0.1000000000D+01 Atom H3 Shell 53 D 1 bf 205 - 209 0.000000000000 1.926659236075 2.199721355249 0.1206000000D+01 0.1000000000D+01 Atom H3 Shell 54 D 1 bf 210 - 214 0.000000000000 1.926659236075 2.199721355249 0.4930000000D+00 0.1000000000D+01 Atom H3 Shell 55 F 1 bf 215 - 221 0.000000000000 1.926659236075 2.199721355249 0.2506000000D+01 0.1000000000D+01 Atom H3 Shell 56 F 1 bf 222 - 228 0.000000000000 1.926659236075 2.199721355249 0.8750000000D+00 0.1000000000D+01 Atom H3 Shell 57 G 1 bf 229 - 237 0.000000000000 1.926659236075 2.199721355249 0.2358000000D+01 0.1000000000D+01 Atom H4 Shell 58 S 4 bf 238 - 238 -1.668535842877 -0.963329618038 2.199721355249 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H4 Shell 59 S 1 bf 239 - 239 -1.668535842877 -0.963329618038 2.199721355249 0.1283000000D+01 0.1000000000D+01 Atom H4 Shell 60 S 1 bf 240 - 240 -1.668535842877 -0.963329618038 2.199721355249 0.4655000000D+00 0.1000000000D+01 Atom H4 Shell 61 S 1 bf 241 - 241 -1.668535842877 -0.963329618038 2.199721355249 0.1811000000D+00 0.1000000000D+01 Atom H4 Shell 62 S 1 bf 242 - 242 -1.668535842877 -0.963329618038 2.199721355249 0.7279000000D-01 0.1000000000D+01 Atom H4 Shell 63 P 1 bf 243 - 245 -1.668535842877 -0.963329618038 2.199721355249 0.4516000000D+01 0.1000000000D+01 Atom H4 Shell 64 P 1 bf 246 - 248 -1.668535842877 -0.963329618038 2.199721355249 0.1712000000D+01 0.1000000000D+01 Atom H4 Shell 65 P 1 bf 249 - 251 -1.668535842877 -0.963329618038 2.199721355249 0.6490000000D+00 0.1000000000D+01 Atom H4 Shell 66 P 1 bf 252 - 254 -1.668535842877 -0.963329618038 2.199721355249 0.2460000000D+00 0.1000000000D+01 Atom H4 Shell 67 D 1 bf 255 - 259 -1.668535842877 -0.963329618038 2.199721355249 0.2950000000D+01 0.1000000000D+01 Atom H4 Shell 68 D 1 bf 260 - 264 -1.668535842877 -0.963329618038 2.199721355249 0.1206000000D+01 0.1000000000D+01 Atom H4 Shell 69 D 1 bf 265 - 269 -1.668535842877 -0.963329618038 2.199721355249 0.4930000000D+00 0.1000000000D+01 Atom H4 Shell 70 F 1 bf 270 - 276 -1.668535842877 -0.963329618038 2.199721355249 0.2506000000D+01 0.1000000000D+01 Atom H4 Shell 71 F 1 bf 277 - 283 -1.668535842877 -0.963329618038 2.199721355249 0.8750000000D+00 0.1000000000D+01 Atom H4 Shell 72 G 1 bf 284 - 292 -1.668535842877 -0.963329618038 2.199721355249 0.2358000000D+01 0.1000000000D+01 Atom H5 Shell 73 S 4 bf 293 - 293 1.668535842877 -0.963329618038 2.199721355249 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H5 Shell 74 S 1 bf 294 - 294 1.668535842877 -0.963329618038 2.199721355249 0.1283000000D+01 0.1000000000D+01 Atom H5 Shell 75 S 1 bf 295 - 295 1.668535842877 -0.963329618038 2.199721355249 0.4655000000D+00 0.1000000000D+01 Atom H5 Shell 76 S 1 bf 296 - 296 1.668535842877 -0.963329618038 2.199721355249 0.1811000000D+00 0.1000000000D+01 Atom H5 Shell 77 S 1 bf 297 - 297 1.668535842877 -0.963329618038 2.199721355249 0.7279000000D-01 0.1000000000D+01 Atom H5 Shell 78 P 1 bf 298 - 300 1.668535842877 -0.963329618038 2.199721355249 0.4516000000D+01 0.1000000000D+01 Atom H5 Shell 79 P 1 bf 301 - 303 1.668535842877 -0.963329618038 2.199721355249 0.1712000000D+01 0.1000000000D+01 Atom H5 Shell 80 P 1 bf 304 - 306 1.668535842877 -0.963329618038 2.199721355249 0.6490000000D+00 0.1000000000D+01 Atom H5 Shell 81 P 1 bf 307 - 309 1.668535842877 -0.963329618038 2.199721355249 0.2460000000D+00 0.1000000000D+01 Atom H5 Shell 82 D 1 bf 310 - 314 1.668535842877 -0.963329618038 2.199721355249 0.2950000000D+01 0.1000000000D+01 Atom H5 Shell 83 D 1 bf 315 - 319 1.668535842877 -0.963329618038 2.199721355249 0.1206000000D+01 0.1000000000D+01 Atom H5 Shell 84 D 1 bf 320 - 324 1.668535842877 -0.963329618038 2.199721355249 0.4930000000D+00 0.1000000000D+01 Atom H5 Shell 85 F 1 bf 325 - 331 1.668535842877 -0.963329618038 2.199721355249 0.2506000000D+01 0.1000000000D+01 Atom H5 Shell 86 F 1 bf 332 - 338 1.668535842877 -0.963329618038 2.199721355249 0.8750000000D+00 0.1000000000D+01 Atom H5 Shell 87 G 1 bf 339 - 347 1.668535842877 -0.963329618038 2.199721355249 0.2358000000D+01 0.1000000000D+01 Atom H6 Shell 88 S 4 bf 348 - 348 0.000000000000 -1.926659236075 -2.199721355249 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H6 Shell 89 S 1 bf 349 - 349 0.000000000000 -1.926659236075 -2.199721355249 0.1283000000D+01 0.1000000000D+01 Atom H6 Shell 90 S 1 bf 350 - 350 0.000000000000 -1.926659236075 -2.199721355249 0.4655000000D+00 0.1000000000D+01 Atom H6 Shell 91 S 1 bf 351 - 351 0.000000000000 -1.926659236075 -2.199721355249 0.1811000000D+00 0.1000000000D+01 Atom H6 Shell 92 S 1 bf 352 - 352 0.000000000000 -1.926659236075 -2.199721355249 0.7279000000D-01 0.1000000000D+01 Atom H6 Shell 93 P 1 bf 353 - 355 0.000000000000 -1.926659236075 -2.199721355249 0.4516000000D+01 0.1000000000D+01 Atom H6 Shell 94 P 1 bf 356 - 358 0.000000000000 -1.926659236075 -2.199721355249 0.1712000000D+01 0.1000000000D+01 Atom H6 Shell 95 P 1 bf 359 - 361 0.000000000000 -1.926659236075 -2.199721355249 0.6490000000D+00 0.1000000000D+01 Atom H6 Shell 96 P 1 bf 362 - 364 0.000000000000 -1.926659236075 -2.199721355249 0.2460000000D+00 0.1000000000D+01 Atom H6 Shell 97 D 1 bf 365 - 369 0.000000000000 -1.926659236075 -2.199721355249 0.2950000000D+01 0.1000000000D+01 Atom H6 Shell 98 D 1 bf 370 - 374 0.000000000000 -1.926659236075 -2.199721355249 0.1206000000D+01 0.1000000000D+01 Atom H6 Shell 99 D 1 bf 375 - 379 0.000000000000 -1.926659236075 -2.199721355249 0.4930000000D+00 0.1000000000D+01 Atom H6 Shell 100 F 1 bf 380 - 386 0.000000000000 -1.926659236075 -2.199721355249 0.2506000000D+01 0.1000000000D+01 Atom H6 Shell 101 F 1 bf 387 - 393 0.000000000000 -1.926659236075 -2.199721355249 0.8750000000D+00 0.1000000000D+01 Atom H6 Shell 102 G 1 bf 394 - 402 0.000000000000 -1.926659236075 -2.199721355249 0.2358000000D+01 0.1000000000D+01 Atom H7 Shell 103 S 4 bf 403 - 403 -1.668535842877 0.963329618038 -2.199721355249 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H7 Shell 104 S 1 bf 404 - 404 -1.668535842877 0.963329618038 -2.199721355249 0.1283000000D+01 0.1000000000D+01 Atom H7 Shell 105 S 1 bf 405 - 405 -1.668535842877 0.963329618038 -2.199721355249 0.4655000000D+00 0.1000000000D+01 Atom H7 Shell 106 S 1 bf 406 - 406 -1.668535842877 0.963329618038 -2.199721355249 0.1811000000D+00 0.1000000000D+01 Atom H7 Shell 107 S 1 bf 407 - 407 -1.668535842877 0.963329618038 -2.199721355249 0.7279000000D-01 0.1000000000D+01 Atom H7 Shell 108 P 1 bf 408 - 410 -1.668535842877 0.963329618038 -2.199721355249 0.4516000000D+01 0.1000000000D+01 Atom H7 Shell 109 P 1 bf 411 - 413 -1.668535842877 0.963329618038 -2.199721355249 0.1712000000D+01 0.1000000000D+01 Atom H7 Shell 110 P 1 bf 414 - 416 -1.668535842877 0.963329618038 -2.199721355249 0.6490000000D+00 0.1000000000D+01 Atom H7 Shell 111 P 1 bf 417 - 419 -1.668535842877 0.963329618038 -2.199721355249 0.2460000000D+00 0.1000000000D+01 Atom H7 Shell 112 D 1 bf 420 - 424 -1.668535842877 0.963329618038 -2.199721355249 0.2950000000D+01 0.1000000000D+01 Atom H7 Shell 113 D 1 bf 425 - 429 -1.668535842877 0.963329618038 -2.199721355249 0.1206000000D+01 0.1000000000D+01 Atom H7 Shell 114 D 1 bf 430 - 434 -1.668535842877 0.963329618038 -2.199721355249 0.4930000000D+00 0.1000000000D+01 Atom H7 Shell 115 F 1 bf 435 - 441 -1.668535842877 0.963329618038 -2.199721355249 0.2506000000D+01 0.1000000000D+01 Atom H7 Shell 116 F 1 bf 442 - 448 -1.668535842877 0.963329618038 -2.199721355249 0.8750000000D+00 0.1000000000D+01 Atom H7 Shell 117 G 1 bf 449 - 457 -1.668535842877 0.963329618038 -2.199721355249 0.2358000000D+01 0.1000000000D+01 Atom H8 Shell 118 S 4 bf 458 - 458 1.668535842877 0.963329618038 -2.199721355249 0.4020000000D+03 0.5088104278D-02 0.6024000000D+02 0.3948295972D-01 0.1373000000D+02 0.2042718854D+00 0.3905000000D+01 0.8184370745D+00 Atom H8 Shell 119 S 1 bf 459 - 459 1.668535842877 0.963329618038 -2.199721355249 0.1283000000D+01 0.1000000000D+01 Atom H8 Shell 120 S 1 bf 460 - 460 1.668535842877 0.963329618038 -2.199721355249 0.4655000000D+00 0.1000000000D+01 Atom H8 Shell 121 S 1 bf 461 - 461 1.668535842877 0.963329618038 -2.199721355249 0.1811000000D+00 0.1000000000D+01 Atom H8 Shell 122 S 1 bf 462 - 462 1.668535842877 0.963329618038 -2.199721355249 0.7279000000D-01 0.1000000000D+01 Atom H8 Shell 123 P 1 bf 463 - 465 1.668535842877 0.963329618038 -2.199721355249 0.4516000000D+01 0.1000000000D+01 Atom H8 Shell 124 P 1 bf 466 - 468 1.668535842877 0.963329618038 -2.199721355249 0.1712000000D+01 0.1000000000D+01 Atom H8 Shell 125 P 1 bf 469 - 471 1.668535842877 0.963329618038 -2.199721355249 0.6490000000D+00 0.1000000000D+01 Atom H8 Shell 126 P 1 bf 472 - 474 1.668535842877 0.963329618038 -2.199721355249 0.2460000000D+00 0.1000000000D+01 Atom H8 Shell 127 D 1 bf 475 - 479 1.668535842877 0.963329618038 -2.199721355249 0.2950000000D+01 0.1000000000D+01 Atom H8 Shell 128 D 1 bf 480 - 484 1.668535842877 0.963329618038 -2.199721355249 0.1206000000D+01 0.1000000000D+01 Atom H8 Shell 129 D 1 bf 485 - 489 1.668535842877 0.963329618038 -2.199721355249 0.4930000000D+00 0.1000000000D+01 Atom H8 Shell 130 F 1 bf 490 - 496 1.668535842877 0.963329618038 -2.199721355249 0.2506000000D+01 0.1000000000D+01 Atom H8 Shell 131 F 1 bf 497 - 503 1.668535842877 0.963329618038 -2.199721355249 0.8750000000D+00 0.1000000000D+01 Atom H8 Shell 132 G 1 bf 504 - 512 1.668535842877 0.963329618038 -2.199721355249 0.2358000000D+01 0.1000000000D+01 There are 196 symmetry adapted cartesian basis functions of AG symmetry. There are 140 symmetry adapted cartesian basis functions of BG symmetry. There are 140 symmetry adapted cartesian basis functions of AU symmetry. There are 196 symmetry adapted cartesian basis functions of BU symmetry. There are 146 symmetry adapted basis functions of AG symmetry. There are 110 symmetry adapted basis functions of BG symmetry. There are 110 symmetry adapted basis functions of AU symmetry. There are 146 symmetry adapted basis functions of BU symmetry. 512 basis functions, 736 primitive gaussians, 672 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1422241030 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Apr 1 23:58:55 2019, MaxMem= 13421772800 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 512 RedAO= T EigKep= 1.54D-05 NBF= 146 110 110 146 NBsUse= 512 1.00D-06 EigRej= -1.00D+00 NBFU= 146 110 110 146 Leave Link 302 at Mon Apr 1 23:58:56 2019, MaxMem= 13421772800 cpu: 21.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Apr 1 23:58:57 2019, MaxMem= 13421772800 cpu: 2.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 7.28D-02 ExpMax= 9.68D+04 ExpMxC= 3.06D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -79.5532008067828 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1G) (A1U) (EG) (EG) (A2U) (A2G) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1U) (EG) (EG) (A1G) (EU) (EU) (A2G) (EG) (EG) (A2U) (A1U) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) (EG) (EG) (EU) (EU) (A2G) (A1G) (EU) (EU) (A2U) (EG) (EG) (A2U) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU) (EG) (EG) (EG) (EG) (A1G) (A1U) (EG) (EG) (A2G) (A2U) (EU) (EU) (A1G) (EU) (EU) (A1U) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (EG) (EG) (A2G) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U) (EU) (EU) (EU) (EU) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A2U) (A2G) (A1G) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (A2G) (EG) (EG) (A1U) (EG) (EG) (EU) (EU) (A2U) (EU) (EU) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A1G) (A1U) (A2G) (EU) (EU) (EG) (EG) (A1G) (A1U) (EG) (EG) (A1G) (A2U) (A1U) (EG) (EG) (EU) (EU) (EU) (EU) (A2U) (A1G) (A2G) (EU) (EU) (EU) (EU) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (EG) (EG) (A2U) (A1G) (A2G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (A1U) (A2U) (A2G) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A1G) (A1G) (A2U) (EU) (EU) (A1U) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (EU) (EU) (A2G) (EU) (EU) (A1U) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2G) (A1G) (EU) (EU) (A2U) (EG) (EG) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1U) (EG) (EG) (EU) (EU) (A2U) (A1G) (A2G) (EU) (EU) (EG) (EG) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U) (A1U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) (EU) (EU) (A2G) (EU) (EU) (A2U) (EG) (EG) (A1G) (A1G) (EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1U) (A2G) (A2U) (A1G) (EG) (EG) (EU) (EU) (A2G) (A1U) (EG) (EG) (EU) (EU) (EG) (EG) (A1U) (EG) (EG) (EU) (EU) (A2U) (A2G) (A1G) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1U) (A2G) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A1U) (EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (A2U) (A2G) (A1U) (EG) (EG) (EU) (EU) (A2U) (A2G) (A1G) (EG) (EG) (A2U) (A1U) (EG) (EG) (A1G) (EU) (EU) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A2G) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A1U) (EU) (EU) (EU) (EU) (A2U) (A1G) (A2G) (EG) (EG) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1G) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1U) (EG) (EG) (A2U) (EU) (EU) (A2G) (EG) (EG) (EU) (EU) (A1U) (A2G) (EG) (EG) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) (A2U) (A2U) (EG) (EG) (EU) (EU) (A1G) (A1U) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A2G) (A1G) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U) (A1G) The electronic state of the initial guess is 1-A1G. Leave Link 401 at Mon Apr 1 23:58:58 2019, MaxMem= 13421772800 cpu: 31.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=10782232098. IVT= 1397122 IEndB= 1397122 NGot= 13421772800 MDV= 9106152287 LenX= 9106152287 LenY= 9105700031 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 131328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -79.0618497857640 DIIS: error= 4.29D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -79.0618497857640 IErMin= 1 ErrMin= 4.29D-02 ErrMax= 4.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-01 BMatP= 2.89D-01 IDIUse=3 WtCom= 5.71D-01 WtEn= 4.29D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.521 Goal= None Shift= 0.000 GapD= 0.521 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=6.14D-04 MaxDP=5.34D-02 OVMax= 1.44D-01 Cycle 2 Pass 1 IDiag 1: E= -79.2268450572774 Delta-E= -0.164995271513 Rises=F Damp=F DIIS: error= 2.81D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -79.2268450572774 IErMin= 2 ErrMin= 2.81D-02 ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-02 BMatP= 2.89D-01 IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-01 Coeff-Com: 0.226D+00 0.774D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.163D+00 0.837D+00 Gap= 0.601 Goal= None Shift= 0.000 RMSDP=1.87D-04 MaxDP=1.62D-02 DE=-1.65D-01 OVMax= 6.85D-02 Cycle 3 Pass 1 IDiag 1: E= -79.2636253044152 Delta-E= -0.036780247138 Rises=F Damp=F DIIS: error= 5.48D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -79.2636253044152 IErMin= 3 ErrMin= 5.48D-03 ErrMax= 5.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-03 BMatP= 4.17D-02 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.48D-02 Coeff-Com: -0.288D-01 0.147D+00 0.882D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.273D-01 0.139D+00 0.889D+00 Gap= 0.581 Goal= None Shift= 0.000 RMSDP=4.62D-05 MaxDP=3.89D-03 DE=-3.68D-02 OVMax= 1.34D-02 Cycle 4 Pass 1 IDiag 1: E= -79.2660553629497 Delta-E= -0.002430058535 Rises=F Damp=F DIIS: error= 8.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -79.2660553629497 IErMin= 4 ErrMin= 8.34D-04 ErrMax= 8.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 2.41D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.34D-03 Coeff-Com: 0.124D-02-0.315D-01-0.102D+00 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.123D-02-0.312D-01-0.101D+00 0.113D+01 Gap= 0.582 Goal= None Shift= 0.000 RMSDP=1.36D-05 MaxDP=1.09D-03 DE=-2.43D-03 OVMax= 3.61D-03 Cycle 5 Pass 1 IDiag 1: E= -79.2661054614592 Delta-E= -0.000050098509 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -79.2661054614592 IErMin= 5 ErrMin= 1.63D-04 ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 2.15D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: 0.149D-02-0.552D-02-0.381D-01-0.184D+00 0.123D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.149D-02-0.551D-02-0.380D-01-0.184D+00 0.123D+01 Gap= 0.582 Goal= None Shift= 0.000 RMSDP=5.06D-06 MaxDP=3.94D-04 DE=-5.01D-05 OVMax= 1.14D-03 Cycle 6 Pass 1 IDiag 1: E= -79.2661092524667 Delta-E= -0.000003791007 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -79.2661092524667 IErMin= 6 ErrMin= 1.46D-05 ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-09 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-03 0.811D-03 0.548D-02 0.653D-02-0.146D+00 0.113D+01 Coeff: -0.147D-03 0.811D-03 0.548D-02 0.653D-02-0.146D+00 0.113D+01 Gap= 0.582 Goal= None Shift= 0.000 RMSDP=5.45D-07 MaxDP=2.50D-05 DE=-3.79D-06 OVMax= 8.96D-05 Cycle 7 Pass 1 IDiag 1: E= -79.2661092766738 Delta-E= -0.000000024207 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -79.2661092766738 IErMin= 7 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 9.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-04-0.108D-03-0.761D-03 0.230D-03 0.202D-01-0.272D+00 Coeff-Com: 0.125D+01 Coeff: 0.146D-04-0.108D-03-0.761D-03 0.230D-03 0.202D-01-0.272D+00 Coeff: 0.125D+01 Gap= 0.582 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=4.51D-06 DE=-2.42D-08 OVMax= 8.14D-06 Cycle 8 Pass 1 IDiag 1: E= -79.2661092770811 Delta-E= -0.000000000407 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -79.2661092770811 IErMin= 8 ErrMin= 1.85D-07 ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-12 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-05 0.169D-04 0.131D-03-0.329D-03-0.251D-02 0.502D-01 Coeff-Com: -0.290D+00 0.124D+01 Coeff: -0.196D-05 0.169D-04 0.131D-03-0.329D-03-0.251D-02 0.502D-01 Coeff: -0.290D+00 0.124D+01 Gap= 0.582 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=5.23D-07 DE=-4.07D-10 OVMax= 8.25D-07 Cycle 9 Pass 1 IDiag 1: E= -79.2661092770832 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.64D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -79.2661092770832 IErMin= 9 ErrMin= 4.64D-08 ErrMax= 4.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-14 BMatP= 2.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-06-0.257D-05-0.232D-04 0.821D-04 0.426D-03-0.102D-01 Coeff-Com: 0.635D-01-0.375D+00 0.132D+01 Coeff: 0.249D-06-0.257D-05-0.232D-04 0.821D-04 0.426D-03-0.102D-01 Coeff: 0.635D-01-0.375D+00 0.132D+01 Gap= 0.582 Goal= None Shift= 0.000 RMSDP=9.71D-10 MaxDP=4.88D-08 DE=-2.12D-12 OVMax= 2.81D-07 SCF Done: E(ROHF) = -79.2661092771 A.U. after 9 cycles NFock= 9 Conv=0.97D-09 -V/T= 2.0014 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.915384518067D+01 PE=-2.680690125553D+02 EE= 6.750683399450D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Apr 2 00:00:48 2019, MaxMem= 13421772800 cpu: 2637.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 7.28D-02 ExpMax= 9.68D+04 ExpMxC= 3.06D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 2.04D-04 Largest core mixing into a valence orbital is 3.10D-05 Largest valence mixing into a core orbital is 2.04D-04 Largest core mixing into a valence orbital is 3.10D-05 Range of M.O.s used for correlation: 3 512 NBasis= 512 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 510 NOA= 7 NOB= 7 NVA= 503 NVB= 503 **** Warning!!: The largest alpha MO coefficient is 0.47569560D+02 **** Warning!!: The largest beta MO coefficient is 0.47569560D+02 Singles contribution to E2= -0.1684916268D-14 Leave Link 801 at Tue Apr 2 00:01:05 2019, MaxMem= 13421772800 cpu: 327.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 13414432266 LASXX= 115026246 LTotXX= 115026246 LenRXX= 230781076 LTotAB= 115754830 MaxLAS= 274972110 LenRXY= 0 NonZer= 345807322 LenScr= 519045120 LnRSAI= 274972110 LnScr1= 413073408 LExtra= 0 Total= 1437871714 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 7 LenV= 13414432266 LASXX= 115026246 LTotXX= 115026246 LenRXX= 227621301 LTotAB= 112595055 MaxLAS= 274972110 LenRXY= 0 NonZer= 342647547 LenScr= 514457600 LnRSAI= 274972110 LnScr1= 413073408 LExtra= 0 Total= 1430124419 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1273458000D-01 E2= -0.3865633921D-01 alpha-beta T2 = 0.9246508038D-01 E2= -0.3233337864D+00 beta-beta T2 = 0.1273458000D-01 E2= -0.3865633921D-01 ANorm= 0.1057324094D+01 E2 = -0.4006464649D+00 EUMP2 = -0.79666755741949D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.79266109277D+02 E(PMP2)= -0.79666755742D+02 Leave Link 804 at Tue Apr 2 00:04:07 2019, MaxMem= 13421772800 cpu: 4368.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 2 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=10780838762. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 131328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.31180492D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 9.1913974D-02 conv= 1.00D-05. RLE energy= -0.3916568028 E3= -0.21984491D-01 EROMP3= -0.79688740233D+02 E4(SDQ)= -0.18492382D-02 ROMP4(SDQ)= -0.79690589471D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.39145046 E(Corr)= -79.657559741 NORM(A)= 0.10542912D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.2051068D-01 conv= 1.00D-05. RLE energy= -0.3955803120 DE(Corr)= -0.41290161 E(CORR)= -79.679010882 Delta=-2.15D-02 NORM(A)= 0.10557945D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.6314749D-01 conv= 1.00D-05. RLE energy= -0.4136645125 DE(Corr)= -0.41457607 E(CORR)= -79.680685344 Delta=-1.67D-03 NORM(A)= 0.10635447D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.5003251D-01 conv= 1.00D-05. RLE energy= -0.4245638388 DE(Corr)= -0.42035864 E(CORR)= -79.686467920 Delta=-5.78D-03 NORM(A)= 0.10696408D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 9.0596541D-03 conv= 1.00D-05. RLE energy= -0.4248695111 DE(Corr)= -0.42448108 E(CORR)= -79.690590356 Delta=-4.12D-03 NORM(A)= 0.10698766D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 5.7234060D-03 conv= 1.00D-05. RLE energy= -0.4244483297 DE(Corr)= -0.42459273 E(CORR)= -79.690702007 Delta=-1.12D-04 NORM(A)= 0.10696459D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 6.0813855D-04 conv= 1.00D-05. RLE energy= -0.4244466197 DE(Corr)= -0.42444634 E(CORR)= -79.690555618 Delta= 1.46D-04 NORM(A)= 0.10696462D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.9857952D-04 conv= 1.00D-05. RLE energy= -0.4244469625 DE(Corr)= -0.42444774 E(CORR)= -79.690557015 Delta=-1.40D-06 NORM(A)= 0.10696455D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 5.9880206D-05 conv= 1.00D-05. RLE energy= -0.4244468815 DE(Corr)= -0.42444679 E(CORR)= -79.690556068 Delta= 9.46D-07 NORM(A)= 0.10696454D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.3466116D-05 conv= 1.00D-05. RLE energy= -0.4244469037 DE(Corr)= -0.42444686 E(CORR)= -79.690556138 Delta=-6.95D-08 NORM(A)= 0.10696455D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.1653437D-06 conv= 1.00D-05. RLE energy= -0.4244468808 DE(Corr)= -0.42444688 E(CORR)= -79.690556155 Delta=-1.69D-08 NORM(A)= 0.10696455D+01 CI/CC converged in 11 iterations to DelEn=-1.69D-08 Conv= 1.00D-07 ErrA1= 4.17D-06 Conv= 1.00D-05 Largest amplitude= 2.29D-02 Time for triples= 959677.46 seconds. T4(CCSD)= -0.15610316D-01 T5(CCSD)= 0.41134978D-03 CCSD(T)= -0.79705755121D+02 Discarding MO integrals. Leave Link 913 at Tue Apr 2 12:09:42 2019, MaxMem= 13421772800 cpu: 1008082.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) (A2U) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1U) (A1G) (EG) (EG) (A2G) (EG) (EG) (A1G) (A2U) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (A2U) (EU) (EU) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1U) (EG) (EG) (A2G) (EG) (EG) (EU) (EU) (A1G) (A2U) (A1U) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) (EG) (EG) (EU) (EU) (A2G) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) (EG) (A2U) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (A1G) (A1U) (EG) (EG) (A1G) (EG) (EG) (A2U) (A2G) (EU) (EU) (A1G) (EU) (EU) (A1U) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (A2G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1U) (EU) (EU) (EU) (EU) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A2G) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2G) (A1G) (A1U) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (EU) (EU) (EG) (EG) (A2U) (EG) (EG) (A1G) (EU) (EU) (A1U) (EU) (EU) (A1G) (EG) (EG) (A2G) (A1U) (EG) (EG) (A2U) (A1U) (A1G) (EU) (EU) (EG) (EG) (EU) (EU) (A2G) (A2U) (A1G) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (EG) (EG) (A2G) (A2U) (A1G) (EU) (EU) (A2U) (A1U) (EG) (EG) (EU) (EU) (A1G) (A2G) (A2U) (EG) (EG) (A2U) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) (EG) (EG) (A1G) (A1G) (A2U) (A1U) (EU) (EU) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A2G) (EU) (EU) (EU) (EU) (A1U) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2G) (A1G) (EU) (EU) (A2U) (EG) (EG) (A1G) (EG) (EG) (EU) (EU) (A1U) (A2U) (EG) (EG) (EU) (EU) (A2U) (A2G) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (A1G) (A2U) (A2U) (EU) (EU) (A1U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) (EU) (EU) (A2G) (EU) (EU) (A2U) (EG) (EG) (A1G) (A1G) (EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1U) (A2G) (A2U) (A1G) (EG) (EG) (EU) (EU) (A2G) (A1U) (EG) (EG) (A1U) (EU) (EU) (EG) (EG) (A2U) (A2G) (EU) (EU) (A1G) (EG) (EG) (EG) (EG) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1U) (A2G) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (EG) (EG) (EU) (EU) (EU) (EU) (A1U) (A2U) (A1G) (EG) (EG) (EU) (EU) (A2U) (A2G) (A1U) (EU) (EU) (EG) (EG) (A2G) (A1G) (A2U) (EG) (EG) (EG) (EG) (A1U) (A2U) (EU) (EU) (A1G) (EU) (EU) (A2U) (EG) (EG) (A2G) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) (EG) (A1U) (EU) (EU) (EU) (EU) (A2G) (A1G) (A2U) (EG) (EG) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1U) (EG) (EG) (EU) (EU) (A2U) (A2G) (EG) (EG) (EU) (EU) (A1U) (A2G) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (EU) (EU) (A2U) (A2U) (EG) (EG) (EU) (EU) (A1G) (A1U) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A2G) (EG) (EG) (A1G) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -11.21220 -11.21160 -1.01540 -0.84041 -0.59478 Alpha occ. eigenvalues -- -0.59478 -0.50971 -0.48594 -0.48594 Alpha virt. eigenvalues -- 0.09602 0.11494 0.12925 0.12925 0.16821 Alpha virt. eigenvalues -- 0.16821 0.20871 0.21398 0.21398 0.25051 Alpha virt. eigenvalues -- 0.26994 0.26994 0.39360 0.40490 0.41811 Alpha virt. eigenvalues -- 0.41811 0.46275 0.46275 0.49507 0.49507 Alpha virt. eigenvalues -- 0.49682 0.50361 0.54942 0.60114 0.60114 Alpha virt. eigenvalues -- 0.61063 0.61063 0.62604 0.64681 0.70506 Alpha virt. eigenvalues -- 0.70506 0.71383 0.75115 0.75115 0.79411 Alpha virt. eigenvalues -- 0.80161 0.86213 0.86308 0.86308 0.91013 Alpha virt. eigenvalues -- 0.91013 0.98769 0.98891 0.98891 1.00833 Alpha virt. eigenvalues -- 1.00833 1.03345 1.03345 1.06518 1.10690 Alpha virt. eigenvalues -- 1.13230 1.13230 1.15291 1.21250 1.21250 Alpha virt. eigenvalues -- 1.25131 1.25131 1.26525 1.36441 1.39944 Alpha virt. eigenvalues -- 1.39944 1.43006 1.51049 1.51049 1.55312 Alpha virt. eigenvalues -- 1.58364 1.58364 1.58556 1.58556 1.58974 Alpha virt. eigenvalues -- 1.64830 1.68700 1.69953 1.69953 1.77212 Alpha virt. eigenvalues -- 1.81329 1.83738 1.83738 1.84013 1.84013 Alpha virt. eigenvalues -- 1.92654 1.92654 1.92831 1.92831 1.94436 Alpha virt. eigenvalues -- 1.99574 2.01255 2.01255 2.07411 2.07411 Alpha virt. eigenvalues -- 2.07694 2.17979 2.18435 2.18435 2.22240 Alpha virt. eigenvalues -- 2.22674 2.22674 2.26410 2.30816 2.30816 Alpha virt. eigenvalues -- 2.31637 2.31637 2.36717 2.41571 2.42477 Alpha virt. eigenvalues -- 2.42477 2.50003 2.50730 2.50730 2.50908 Alpha virt. eigenvalues -- 2.53254 2.54902 2.54902 2.59839 2.68662 Alpha virt. eigenvalues -- 2.68662 2.72172 2.83964 2.83964 2.89515 Alpha virt. eigenvalues -- 2.90521 2.90857 2.90857 3.00773 3.00773 Alpha virt. eigenvalues -- 3.01364 3.15962 3.18893 3.18893 3.20385 Alpha virt. eigenvalues -- 3.28511 3.28511 3.31579 3.31579 3.44360 Alpha virt. eigenvalues -- 3.47338 3.48448 3.48448 3.60403 3.68445 Alpha virt. eigenvalues -- 3.68445 3.74654 3.74654 3.74718 3.74718 Alpha virt. eigenvalues -- 3.87014 3.89852 3.89852 3.90382 3.90382 Alpha virt. eigenvalues -- 3.93466 3.95294 3.98637 4.09788 4.09788 Alpha virt. eigenvalues -- 4.12114 4.12114 4.13341 4.21283 4.22266 Alpha virt. eigenvalues -- 4.23008 4.26472 4.26472 4.26726 4.34841 Alpha virt. eigenvalues -- 4.34841 4.35375 4.35375 4.42732 4.42732 Alpha virt. eigenvalues -- 4.43555 4.61165 4.61165 4.63121 4.63121 Alpha virt. eigenvalues -- 4.63874 4.67882 4.67882 4.72865 4.74177 Alpha virt. eigenvalues -- 4.74177 4.74957 4.77840 4.77840 4.81229 Alpha virt. eigenvalues -- 4.82447 4.82447 4.86234 4.88102 4.88925 Alpha virt. eigenvalues -- 4.88925 4.92381 5.05715 5.06359 5.07300 Alpha virt. eigenvalues -- 5.07300 5.13023 5.13023 5.15200 5.15200 Alpha virt. eigenvalues -- 5.19619 5.22436 5.25737 5.29779 5.29779 Alpha virt. eigenvalues -- 5.39856 5.39856 5.41649 5.41649 5.45527 Alpha virt. eigenvalues -- 5.55266 5.55266 5.56023 5.57461 5.57461 Alpha virt. eigenvalues -- 5.61821 5.61821 5.65975 5.65975 5.69430 Alpha virt. eigenvalues -- 5.73216 5.79597 5.88409 5.88409 5.90514 Alpha virt. eigenvalues -- 5.92362 5.92602 5.92602 5.94158 5.94158 Alpha virt. eigenvalues -- 6.02250 6.03066 6.05029 6.11516 6.11516 Alpha virt. eigenvalues -- 6.15668 6.17734 6.17734 6.26991 6.33798 Alpha virt. eigenvalues -- 6.33798 6.33814 6.33814 6.50405 6.50405 Alpha virt. eigenvalues -- 6.65381 6.78207 6.89710 6.90878 6.90882 Alpha virt. eigenvalues -- 6.90882 7.04618 7.04618 7.08356 7.22250 Alpha virt. eigenvalues -- 7.22250 7.25308 7.25308 7.29811 7.30662 Alpha virt. eigenvalues -- 7.30662 7.44562 7.44562 7.55387 7.58009 Alpha virt. eigenvalues -- 7.58009 7.74082 7.80778 7.80778 7.81542 Alpha virt. eigenvalues -- 7.85790 7.85790 7.95409 8.08841 8.25391 Alpha virt. eigenvalues -- 8.25391 8.34318 8.38608 8.38608 8.98577 Alpha virt. eigenvalues -- 9.05812 9.05812 9.22929 9.22929 9.35609 Alpha virt. eigenvalues -- 9.44122 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0.00027 0.00027 0.00000 379 12D-2 0.00111 0.00055 0.00055 0.00000 380 13F 0 0.00000 0.00000 0.00000 0.00000 381 13F+1 0.00000 0.00000 0.00000 0.00000 382 13F-1 0.00001 0.00000 0.00000 0.00000 383 13F+2 0.00001 0.00000 0.00000 0.00000 384 13F-2 0.00000 0.00000 0.00000 0.00000 385 13F+3 0.00001 0.00000 0.00000 0.00000 386 13F-3 0.00001 0.00000 0.00000 0.00000 387 14F 0 0.00002 0.00001 0.00001 0.00000 388 14F+1 0.00001 0.00000 0.00000 0.00000 389 14F-1 0.00001 0.00000 0.00000 0.00000 390 14F+2 0.00004 0.00002 0.00002 0.00000 391 14F-2 -0.00001 -0.00001 -0.00001 0.00000 392 14F+3 0.00007 0.00004 0.00004 0.00000 393 14F-3 0.00004 0.00002 0.00002 0.00000 394 15G 0 0.00000 0.00000 0.00000 0.00000 395 15G+1 0.00000 0.00000 0.00000 0.00000 396 15G-1 0.00000 0.00000 0.00000 0.00000 397 15G+2 0.00000 0.00000 0.00000 0.00000 398 15G-2 0.00000 0.00000 0.00000 0.00000 399 15G+3 0.00000 0.00000 0.00000 0.00000 400 15G-3 0.00000 0.00000 0.00000 0.00000 401 15G+4 0.00000 0.00000 0.00000 0.00000 402 15G-4 0.00000 0.00000 0.00000 0.00000 403 7 H 1S 0.03669 0.01834 0.01834 0.00000 404 2S 0.15081 0.07541 0.07541 0.00000 405 3S 0.38910 0.19455 0.19455 0.00000 406 4S 0.32941 0.16470 0.16470 0.00000 407 5S 0.03593 0.01796 0.01796 0.00000 408 6PX 0.00016 0.00008 0.00008 0.00000 409 6PY 0.00007 0.00004 0.00004 0.00000 410 6PZ 0.00006 0.00003 0.00003 0.00000 411 7PX 0.00130 0.00065 0.00065 0.00000 412 7PY 0.00067 0.00033 0.00033 0.00000 413 7PZ 0.00055 0.00027 0.00027 0.00000 414 8PX 0.00972 0.00486 0.00486 0.00000 415 8PY 0.00534 0.00267 0.00267 0.00000 416 8PZ 0.00423 0.00211 0.00211 0.00000 417 9PX 0.00589 0.00295 0.00295 0.00000 418 9PY 0.00639 0.00320 0.00320 0.00000 419 9PZ 0.00490 0.00245 0.00245 0.00000 420 10D 0 0.00001 0.00001 0.00001 0.00000 421 10D+1 0.00002 0.00001 0.00001 0.00000 422 10D-1 0.00001 0.00000 0.00000 0.00000 423 10D+2 0.00002 0.00001 0.00001 0.00000 424 10D-2 0.00002 0.00001 0.00001 0.00000 425 11D 0 0.00014 0.00007 0.00007 0.00000 426 11D+1 0.00026 0.00013 0.00013 0.00000 427 11D-1 0.00009 0.00005 0.00005 0.00000 428 11D+2 0.00027 0.00013 0.00013 0.00000 429 11D-2 0.00036 0.00018 0.00018 0.00000 430 12D 0 0.00043 0.00022 0.00022 0.00000 431 12D+1 0.00037 0.00018 0.00018 0.00000 432 12D-1 0.00011 0.00005 0.00005 0.00000 433 12D+2 0.00097 0.00048 0.00048 0.00000 434 12D-2 0.00068 0.00034 0.00034 0.00000 435 13F 0 0.00000 0.00000 0.00000 0.00000 436 13F+1 0.00000 0.00000 0.00000 0.00000 437 13F-1 0.00000 0.00000 0.00000 0.00000 438 13F+2 0.00000 0.00000 0.00000 0.00000 439 13F-2 0.00001 0.00000 0.00000 0.00000 440 13F+3 0.00001 0.00000 0.00000 0.00000 441 13F-3 0.00001 0.00000 0.00000 0.00000 442 14F 0 0.00002 0.00001 0.00001 0.00000 443 14F+1 0.00001 0.00000 0.00000 0.00000 444 14F-1 0.00001 0.00000 0.00000 0.00000 445 14F+2 0.00000 0.00000 0.00000 0.00000 446 14F-2 0.00003 0.00001 0.00001 0.00000 447 14F+3 0.00007 0.00004 0.00004 0.00000 448 14F-3 0.00004 0.00002 0.00002 0.00000 449 15G 0 0.00000 0.00000 0.00000 0.00000 450 15G+1 0.00000 0.00000 0.00000 0.00000 451 15G-1 0.00000 0.00000 0.00000 0.00000 452 15G+2 0.00000 0.00000 0.00000 0.00000 453 15G-2 0.00000 0.00000 0.00000 0.00000 454 15G+3 0.00000 0.00000 0.00000 0.00000 455 15G-3 0.00000 0.00000 0.00000 0.00000 456 15G+4 0.00000 0.00000 0.00000 0.00000 457 15G-4 0.00000 0.00000 0.00000 0.00000 458 8 H 1S 0.03669 0.01834 0.01834 0.00000 459 2S 0.15081 0.07541 0.07541 0.00000 460 3S 0.38910 0.19455 0.19455 0.00000 461 4S 0.32941 0.16470 0.16470 0.00000 462 5S 0.03593 0.01796 0.01796 0.00000 463 6PX 0.00016 0.00008 0.00008 0.00000 464 6PY 0.00007 0.00004 0.00004 0.00000 465 6PZ 0.00006 0.00003 0.00003 0.00000 466 7PX 0.00130 0.00065 0.00065 0.00000 467 7PY 0.00067 0.00033 0.00033 0.00000 468 7PZ 0.00055 0.00027 0.00027 0.00000 469 8PX 0.00972 0.00486 0.00486 0.00000 470 8PY 0.00534 0.00267 0.00267 0.00000 471 8PZ 0.00423 0.00211 0.00211 0.00000 472 9PX 0.00589 0.00295 0.00295 0.00000 473 9PY 0.00639 0.00320 0.00320 0.00000 474 9PZ 0.00490 0.00245 0.00245 0.00000 475 10D 0 0.00001 0.00001 0.00001 0.00000 476 10D+1 0.00002 0.00001 0.00001 0.00000 477 10D-1 0.00001 0.00000 0.00000 0.00000 478 10D+2 0.00002 0.00001 0.00001 0.00000 479 10D-2 0.00002 0.00001 0.00001 0.00000 480 11D 0 0.00014 0.00007 0.00007 0.00000 481 11D+1 0.00026 0.00013 0.00013 0.00000 482 11D-1 0.00009 0.00005 0.00005 0.00000 483 11D+2 0.00027 0.00013 0.00013 0.00000 484 11D-2 0.00036 0.00018 0.00018 0.00000 485 12D 0 0.00043 0.00022 0.00022 0.00000 486 12D+1 0.00037 0.00018 0.00018 0.00000 487 12D-1 0.00011 0.00005 0.00005 0.00000 488 12D+2 0.00097 0.00048 0.00048 0.00000 489 12D-2 0.00068 0.00034 0.00034 0.00000 490 13F 0 0.00000 0.00000 0.00000 0.00000 491 13F+1 0.00000 0.00000 0.00000 0.00000 492 13F-1 0.00000 0.00000 0.00000 0.00000 493 13F+2 0.00000 0.00000 0.00000 0.00000 494 13F-2 0.00001 0.00000 0.00000 0.00000 495 13F+3 0.00001 0.00000 0.00000 0.00000 496 13F-3 0.00001 0.00000 0.00000 0.00000 497 14F 0 0.00002 0.00001 0.00001 0.00000 498 14F+1 0.00001 0.00000 0.00000 0.00000 499 14F-1 0.00001 0.00000 0.00000 0.00000 500 14F+2 0.00000 0.00000 0.00000 0.00000 501 14F-2 0.00003 0.00001 0.00001 0.00000 502 14F+3 0.00007 0.00004 0.00004 0.00000 503 14F-3 0.00004 0.00002 0.00002 0.00000 504 15G 0 0.00000 0.00000 0.00000 0.00000 505 15G+1 0.00000 0.00000 0.00000 0.00000 506 15G-1 0.00000 0.00000 0.00000 0.00000 507 15G+2 0.00000 0.00000 0.00000 0.00000 508 15G-2 0.00000 0.00000 0.00000 0.00000 509 15G+3 0.00000 0.00000 0.00000 0.00000 510 15G-3 0.00000 0.00000 0.00000 0.00000 511 15G+4 0.00000 0.00000 0.00000 0.00000 512 15G-4 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.460077 0.401258 0.425738 0.425738 0.425738 -0.031363 2 C 0.401258 4.460077 -0.031363 -0.031363 -0.031363 0.425738 3 H 0.425738 -0.031363 0.664865 -0.034604 -0.034604 0.008666 4 H 0.425738 -0.031363 -0.034604 0.664865 -0.034604 -0.006759 5 H 0.425738 -0.031363 -0.034604 -0.034604 0.664865 -0.006759 6 H -0.031363 0.425738 0.008666 -0.006759 -0.006759 0.664865 7 H -0.031363 0.425738 -0.006759 -0.006759 0.008666 -0.034604 8 H -0.031363 0.425738 -0.006759 0.008666 -0.006759 -0.034604 7 8 1 C -0.031363 -0.031363 2 C 0.425738 0.425738 3 H -0.006759 -0.006759 4 H -0.006759 0.008666 5 H 0.008666 -0.006759 6 H -0.034604 -0.034604 7 H 0.664865 -0.034604 8 H -0.034604 0.664865 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.044461 0.000000 2 C -0.044461 0.000000 3 H 0.014820 0.000000 4 H 0.014820 0.000000 5 H 0.014820 0.000000 6 H 0.014820 0.000000 7 H 0.014820 0.000000 8 H 0.014820 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 0.000000 2 C 0.000000 0.000000 Electronic spatial extent (au): = 110.2677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9504 YY= -14.9504 ZZ= -15.6733 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2410 YY= 0.2410 ZZ= -0.4819 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.7620 YYYY= -29.7620 ZZZZ= -96.0242 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.4400 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.9207 XXZZ= -19.8964 YYZZ= -19.8964 XXYZ= -1.4400 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.214222410300D+01 E-N=-2.680690123715D+02 KE= 7.915384518067D+01 Symmetry AG KE= 3.901595841158D+01 Symmetry BG KE= 2.057753805992D+00 Symmetry AU KE= 1.786831833363D+00 Symmetry BU KE= 3.629330112974D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -11.212200 16.018592 2 (A2U)--O -11.211600 16.026070 3 (A1G)--O -1.015396 1.258336 4 (A2U)--O -0.840406 1.227165 5 (EU)--O -0.594779 0.893416 6 (EU)--O -0.594779 0.893416 7 (A1G)--O -0.509711 1.202174 8 (EG)--O -0.485939 1.028877 9 (EG)--O -0.485939 1.028877 10 (A1G)--V 0.096021 0.243064 11 (A2U)--V 0.114938 0.235684 12 (EU)--V 0.129254 0.215388 13 (EU)--V 0.129254 0.215388 14 (EG)--V 0.168206 0.251239 15 (EG)--V 0.168206 0.251239 16 (A1G)--V 0.208708 0.288100 17 (EG)--V 0.213978 0.262673 18 (EG)--V 0.213978 0.262673 19 (A2U)--V 0.250508 0.323591 20 (EU)--V 0.269940 0.363290 21 (EU)--V 0.269940 0.363290 22 (A1G)--V 0.393597 0.778006 23 (A2U)--V 0.404903 0.984883 24 (EU)--V 0.418113 0.897197 25 (EU)--V 0.418113 0.897197 26 (EG)--V 0.462753 0.934910 27 (EG)--V 0.462753 0.934910 28 (EU)--V 0.495070 0.641248 29 (EU)--V 0.495070 0.641248 30 (A2U)--V 0.496817 0.806015 31 (A2U)--V 0.503615 1.031515 32 (A1G)--V 0.549420 0.845455 33 (EG)--V 0.601140 0.758129 34 (EG)--V 0.601140 0.758129 35 (EU)--V 0.610633 0.852874 36 (EU)--V 0.610633 0.852874 37 (A1U)--V 0.626035 0.671430 38 (A1G)--V 0.646808 0.895934 39 (EG)--V 0.705057 0.789579 40 (EG)--V 0.705057 0.789579 41 (A2G)--V 0.713828 0.756654 42 (EG)--V 0.751147 0.822373 43 (EG)--V 0.751147 0.822373 44 (A1G)--V 0.794115 0.856365 45 (A2U)--V 0.801614 1.736185 46 (A2U)--V 0.862134 1.155281 47 (EU)--V 0.863083 1.008960 48 (EU)--V 0.863083 1.008960 49 (EG)--V 0.910127 1.186753 50 (EG)--V 0.910127 1.186753 51 (A1G)--V 0.987693 1.305645 52 (EU)--V 0.988913 1.063621 53 (EU)--V 0.988913 1.063621 54 (EG)--V 1.008330 1.467240 55 (EG)--V 1.008330 1.467240 56 (EU)--V 1.033448 1.433160 57 (EU)--V 1.033448 1.433160 58 (A2U)--V 1.065179 1.443029 59 (A2U)--V 1.106895 1.829964 60 (EU)--V 1.132298 1.475325 61 (EU)--V 1.132298 1.475325 62 (A1G)--V 1.152915 2.127794 63 (EG)--V 1.212501 1.512680 64 (EG)--V 1.212501 1.512680 65 (EU)--V 1.251311 1.573885 66 (EU)--V 1.251311 1.573885 67 (A1G)--V 1.265247 1.457400 68 (A2U)--V 1.364411 1.790140 69 (EG)--V 1.399443 1.658156 70 (EG)--V 1.399443 1.658156 71 (A1U)--V 1.430059 1.550501 72 (EG)--V 1.510492 1.725380 73 (EG)--V 1.510492 1.725380 74 (A2G)--V 1.553123 1.716810 75 (EG)--V 1.583635 1.790039 76 (EG)--V 1.583635 1.790039 77 (EU)--V 1.585565 1.887333 78 (EU)--V 1.585565 1.887333 79 (A1G)--V 1.589738 1.930646 80 (A2U)--V 1.648298 2.063533 81 (A1U)--V 1.686998 1.800345 82 (EU)--V 1.699528 1.849514 83 (EU)--V 1.699528 1.849514 84 (A1G)--V 1.772122 2.051117 85 (A2U)--V 1.813288 2.137796 86 (EG)--V 1.837377 2.027712 87 (EG)--V 1.837377 2.027712 88 (EU)--V 1.840131 1.975203 89 (EU)--V 1.840131 1.975203 90 (EG)--V 1.926542 2.288280 91 (EG)--V 1.926542 2.288280 92 (EU)--V 1.928311 2.218269 93 (EU)--V 1.928311 2.218269 94 (A2G)--V 1.944355 2.012450 95 (A1G)--V 1.995741 2.235520 96 (EU)--V 2.012553 2.314529 97 (EU)--V 2.012553 2.314529 98 (EG)--V 2.074107 2.304548 99 (EG)--V 2.074107 2.304548 100 (A2U)--V 2.076937 2.612439 101 (A1G)--V 2.179790 2.755523 102 (EG)--V 2.184349 2.333041 103 (EG)--V 2.184349 2.333041 104 (A2U)--V 2.222395 2.519005 105 (EU)--V 2.226740 2.546461 106 (EU)--V 2.226740 2.546461 107 (A2U)--V 2.264097 3.084252 108 (EG)--V 2.308161 2.407206 109 (EG)--V 2.308161 2.407206 110 (EU)--V 2.316370 2.694470 111 (EU)--V 2.316370 2.694470 112 (A1G)--V 2.367169 2.874560 113 (A1U)--V 2.415708 2.492452 114 (EG)--V 2.424766 2.872170 115 (EG)--V 2.424766 2.872170 116 (A1G)--V 2.500034 3.126266 117 (EG)--V 2.507302 2.841046 118 (EG)--V 2.507302 2.841046 119 (A2U)--V 2.509078 2.593911 120 (A2G)--V 2.532538 2.665962 121 (EU)--V 2.549016 2.738813 122 (EU)--V 2.549016 2.738813 123 (A1G)--V 2.598393 2.840335 124 (EU)--V 2.686624 3.072934 125 (EU)--V 2.686624 3.072934 126 (A1U)--V 2.721721 2.938273 127 (EU)--V 2.839642 3.383178 128 (EU)--V 2.839642 3.383178 129 (A1G)--V 2.895145 3.735405 130 (A2U)--V 2.905213 3.340907 131 (EG)--V 2.908575 3.343738 132 (EG)--V 2.908575 3.343738 133 (EU)--V 3.007730 3.425372 134 (EU)--V 3.007730 3.425372 135 (A2U)--V 3.013644 3.827449 136 (A1G)--V 3.159615 3.957752 137 (EG)--V 3.188931 3.785414 138 (EG)--V 3.188931 3.785414 139 (A2G)--V 3.203848 3.407771 140 (EG)--V 3.285106 3.741348 141 (EG)--V 3.285106 3.741348 142 (EU)--V 3.315792 3.707545 143 (EU)--V 3.315792 3.707545 144 (A1G)--V 3.443601 4.317954 145 (A2U)--V 3.473380 3.991684 146 (EG)--V 3.484483 3.959362 147 (EG)--V 3.484483 3.959362 148 (A1U)--V 3.604032 3.844597 149 (EU)--V 3.684448 4.049564 150 (EU)--V 3.684448 4.049564 151 (EU)--V 3.746539 4.301337 152 (EU)--V 3.746539 4.301337 153 (EG)--V 3.747177 4.326101 154 (EG)--V 3.747177 4.326101 155 (A2U)--V 3.870141 4.397656 156 (EG)--V 3.898525 4.254844 157 (EG)--V 3.898525 4.254844 158 (EU)--V 3.903820 4.357719 159 (EU)--V 3.903820 4.357719 160 (A2G)--V 3.934656 4.131722 161 (A2U)--V 3.952938 4.651581 162 (A1G)--V 3.986368 4.468804 163 (EG)--V 4.097884 4.362532 164 (EG)--V 4.097884 4.362532 165 (EU)--V 4.121139 4.405084 166 (EU)--V 4.121139 4.405084 167 (A1G)--V 4.133405 4.776561 168 (A2G)--V 4.212827 4.389541 169 (A1G)--V 4.222660 5.260552 170 (A1U)--V 4.230081 4.358078 171 (EG)--V 4.264721 4.516746 172 (EG)--V 4.264721 4.516746 173 (A2U)--V 4.267265 4.892626 174 (EU)--V 4.348407 4.592720 175 (EU)--V 4.348407 4.592720 176 (EG)--V 4.353751 4.598684 177 (EG)--V 4.353751 4.598684 178 (EU)--V 4.427316 5.006593 179 (EU)--V 4.427316 5.006593 180 (A2U)--V 4.435550 5.190386 181 (EU)--V 4.611646 4.953386 182 (EU)--V 4.611646 4.953386 183 (EG)--V 4.631214 5.018149 184 (EG)--V 4.631214 5.018149 185 (A2U)--V 4.638739 5.131867 186 (EG)--V 4.678821 5.136811 187 (EG)--V 4.678821 5.136811 188 (A1G)--V 4.728647 5.035706 189 (EU)--V 4.741765 5.267716 190 (EU)--V 4.741765 5.267716 191 (A1U)--V 4.749575 4.979598 192 (EU)--V 4.778403 5.010667 193 (EU)--V 4.778403 5.010667 194 (A1G)--V 4.812292 5.254593 195 (EG)--V 4.824471 5.109412 196 (EG)--V 4.824471 5.109412 197 (A2G)--V 4.862336 5.216217 198 (A1U)--V 4.881020 5.191037 199 (EG)--V 4.889251 5.088355 200 (EG)--V 4.889251 5.088355 201 (A2U)--V 4.923812 5.143717 202 (A1U)--V 5.057154 5.282435 203 (A1G)--V 5.063595 6.074380 204 (EU)--V 5.072999 5.301564 205 (EU)--V 5.072999 5.301564 206 (EG)--V 5.130230 5.553367 207 (EG)--V 5.130230 5.553367 208 (EU)--V 5.151996 5.433069 209 (EU)--V 5.151996 5.433069 210 (A2G)--V 5.196191 5.357066 211 (A2U)--V 5.224358 5.944707 212 (A1G)--V 5.257369 5.681060 213 (EU)--V 5.297795 5.678288 214 (EU)--V 5.297795 5.678288 215 (EG)--V 5.398565 5.845494 216 (EG)--V 5.398565 5.845494 217 (EU)--V 5.416492 5.741561 218 (EU)--V 5.416492 5.741561 219 (A2U)--V 5.455270 5.661510 220 (EG)--V 5.552659 5.896204 221 (EG)--V 5.552659 5.896204 222 (A1G)--V 5.560234 6.001382 223 (EU)--V 5.574612 6.341995 224 (EU)--V 5.574612 6.341995 225 (EG)--V 5.618214 6.214861 226 (EG)--V 5.618214 6.214861 227 (EG)--V 5.659752 6.368897 228 (EG)--V 5.659752 6.368897 229 (A2G)--V 5.694298 5.814891 230 (A2U)--V 5.732164 6.144995 231 (A1G)--V 5.795973 6.450799 232 (EU)--V 5.884093 6.573943 233 (EU)--V 5.884093 6.573943 234 (A2U)--V 5.905141 6.954343 235 (A1U)--V 5.923625 6.099564 236 (EG)--V 5.926016 6.220423 237 (EG)--V 5.926016 6.220423 238 (EU)--V 5.941577 6.252873 239 (EU)--V 5.941577 6.252873 240 (A1G)--V 6.022499 6.983589 241 (A2G)--V 6.030661 6.344501 242 (A2U)--V 6.050294 7.183753 243 (EG)--V 6.115158 6.663440 244 (EG)--V 6.115158 6.663440 245 (A2U)--V 6.156675 6.934545 246 (EU)--V 6.177337 6.531011 247 (EU)--V 6.177337 6.531011 248 (A1G)--V 6.269907 7.001853 249 (EU)--V 6.337979 6.937363 250 (EU)--V 6.337979 6.937363 251 (EG)--V 6.338138 7.042341 252 (EG)--V 6.338138 7.042341 253 (EG)--V 6.504048 6.933838 254 (EG)--V 6.504048 6.933838 255 (A1G)--V 6.653813 7.814576 256 (A1G)--V 6.782074 7.249987 257 (A2U)--V 6.897103 7.932300 258 (A1U)--V 6.908784 7.351316 259 (EU)--V 6.908816 7.373668 260 (EU)--V 6.908816 7.373668 261 (EG)--V 7.046180 7.762588 262 (EG)--V 7.046180 7.762588 263 (A2U)--V 7.083564 7.708197 264 (EG)--V 7.222498 7.841303 265 (EG)--V 7.222498 7.841303 266 (EU)--V 7.253081 7.877812 267 (EU)--V 7.253081 7.877812 268 (A2G)--V 7.298110 7.718267 269 (EU)--V 7.306619 7.775415 270 (EU)--V 7.306619 7.775415 271 (EU)--V 7.445619 8.293179 272 (EU)--V 7.445619 8.293179 273 (A1U)--V 7.553871 8.101602 274 (EG)--V 7.580092 8.513291 275 (EG)--V 7.580092 8.513291 276 (A2U)--V 7.740817 8.273294 277 (EU)--V 7.807778 8.594119 278 (EU)--V 7.807778 8.594119 279 (A1G)--V 7.815421 8.365337 280 (EG)--V 7.857900 8.378328 281 (EG)--V 7.857900 8.378328 282 (A2G)--V 7.954089 8.542456 283 (A1G)--V 8.088413 9.153067 284 (EU)--V 8.253912 8.951648 285 (EU)--V 8.253912 8.951649 286 (A2U)--V 8.343181 9.188744 287 (EG)--V 8.386082 9.019370 288 (EG)--V 8.386082 9.019370 289 (A1G)--V 8.985770 10.922702 290 (EG)--V 9.058115 9.620418 291 (EG)--V 9.058115 9.620418 292 (EU)--V 9.229286 9.944679 293 (EU)--V 9.229286 9.944679 294 (A1U)--V 9.356087 9.866499 295 (A2U)--V 9.441219 12.848096 296 (EG)--V 9.571491 10.736497 297 (EG)--V 9.571491 10.736497 298 (EU)--V 9.639276 11.238045 299 (EU)--V 9.639276 11.238045 300 (A2U)--V 9.652312 10.629384 301 (A2G)--V 9.867932 10.446493 302 (EG)--V 9.886164 10.654936 303 (EG)--V 9.886164 10.654936 304 (EU)--V 9.891943 10.742187 305 (EU)--V 9.891943 10.742187 306 (A1G)--V 9.900522 13.675843 307 (EG)--V 10.032459 10.802647 308 (EG)--V 10.032459 10.802647 309 (A1G)--V 10.237062 11.665840 310 (A2U)--V 10.297349 12.717483 311 (A2U)--V 10.331123 12.557145 312 (EU)--V 10.331726 11.422117 313 (EU)--V 10.331726 11.422117 314 (A1U)--V 10.418480 11.328998 315 (EU)--V 10.482475 11.540816 316 (EU)--V 10.482475 11.540816 317 (EG)--V 10.529210 11.969649 318 (EG)--V 10.529210 11.969649 319 (A1G)--V 10.555651 11.627482 320 (EG)--V 10.645365 12.236902 321 (EG)--V 10.645365 12.236902 322 (EU)--V 10.708770 11.482827 323 (EU)--V 10.708770 11.482827 324 (A2G)--V 10.845343 11.670902 325 (EU)--V 10.885557 12.047284 326 (EU)--V 10.885557 12.047284 327 (A2U)--V 10.891818 12.272144 328 (EG)--V 10.953003 11.887427 329 (EG)--V 10.953003 11.887427 330 (A1G)--V 11.012737 12.456930 331 (A1G)--V 11.035118 12.428156 332 (EU)--V 11.394477 12.694925 333 (EU)--V 11.394477 12.694925 334 (A2U)--V 11.452847 12.821429 335 (EG)--V 11.474815 13.676256 336 (EG)--V 11.474815 13.676256 337 (A1G)--V 11.544442 13.700829 338 (EU)--V 11.592639 13.916590 339 (EU)--V 11.592639 13.916590 340 (EG)--V 11.656793 12.979498 341 (EG)--V 11.656793 12.979498 342 (A2U)--V 11.691817 13.044260 343 (EU)--V 11.754893 12.963991 344 (EU)--V 11.754893 12.963991 345 (A1U)--V 11.842149 12.968207 346 (A2G)--V 11.882186 13.036772 347 (A2U)--V 12.251266 15.712366 348 (A1G)--V 12.280210 14.302623 349 (EG)--V 12.526144 14.385154 350 (EG)--V 12.526144 14.385154 351 (EU)--V 12.600510 14.195942 352 (EU)--V 12.600510 14.195942 353 (A2G)--V 12.646731 13.001849 354 (A1U)--V 12.669714 13.027230 355 (EG)--V 12.688221 13.325083 356 (EG)--V 12.688221 13.325083 357 (A1U)--V 12.762950 13.050592 358 (EU)--V 12.764049 13.551920 359 (EU)--V 12.764049 13.551920 360 (EG)--V 12.799257 13.258467 361 (EG)--V 12.799257 13.258467 362 (A2U)--V 12.838782 13.194179 363 (A2G)--V 12.841700 13.171315 364 (EU)--V 12.850875 13.418064 365 (EU)--V 12.850875 13.418064 366 (A1G)--V 12.858700 13.198137 367 (EG)--V 12.886974 13.504470 368 (EG)--V 12.886974 13.504470 369 (EG)--V 12.979452 13.559831 370 (EG)--V 12.979452 13.559831 371 (EU)--V 12.981046 13.856920 372 (EU)--V 12.981046 13.856920 373 (A1G)--V 13.025794 13.661716 374 (EU)--V 13.091617 13.518221 375 (EU)--V 13.091617 13.518221 376 (EG)--V 13.092303 14.813731 377 (EG)--V 13.092303 14.813731 378 (A2U)--V 13.111554 13.582812 379 (A1U)--V 13.119384 13.462785 380 (A2G)--V 13.170188 13.526180 381 (EG)--V 13.252389 13.998956 382 (EG)--V 13.252389 13.998956 383 (EU)--V 13.298641 14.208529 384 (EU)--V 13.298641 14.208529 385 (A1G)--V 13.336530 14.080942 386 (EG)--V 13.420097 14.081920 387 (EG)--V 13.420097 14.081920 388 (EG)--V 13.485387 14.271134 389 (EG)--V 13.485387 14.271134 390 (EU)--V 13.497604 14.408364 391 (EU)--V 13.497604 14.408364 392 (EU)--V 13.536817 14.101744 393 (EU)--V 13.536817 14.101744 394 (A1U)--V 13.548095 14.098097 395 (A2U)--V 13.614049 14.061447 396 (A1G)--V 13.701980 14.160726 397 (EG)--V 13.716288 14.253407 398 (EG)--V 13.716288 14.253407 399 (EU)--V 13.812436 14.550898 400 (EU)--V 13.812436 14.550898 401 (A2U)--V 13.820192 14.515595 402 (A2G)--V 13.927540 14.473590 403 (A1U)--V 13.992426 14.606319 404 (EU)--V 14.043569 14.613334 405 (EU)--V 14.043569 14.613334 406 (EG)--V 14.056845 14.688801 407 (EG)--V 14.056845 14.688801 408 (A2G)--V 14.070332 14.642377 409 (A1G)--V 14.127711 14.974127 410 (A2U)--V 14.133654 14.826521 411 (EG)--V 14.163945 14.929061 412 (EG)--V 14.163945 14.929061 413 (EG)--V 14.249291 14.855302 414 (EG)--V 14.249291 14.855302 415 (A1U)--V 14.251831 14.890733 416 (A2U)--V 14.265800 16.448909 417 (EU)--V 14.332414 15.138126 418 (EU)--V 14.332414 15.138126 419 (A1G)--V 14.407194 16.724354 420 (EU)--V 14.422327 15.026453 421 (EU)--V 14.422327 15.026453 422 (A2U)--V 14.423091 15.114383 423 (EG)--V 14.467703 15.680461 424 (EG)--V 14.467703 15.680461 425 (A2G)--V 14.470770 15.003019 426 (EU)--V 14.480951 15.449537 427 (EU)--V 14.480951 15.449537 428 (EG)--V 14.489820 15.032849 429 (EG)--V 14.489820 15.032849 430 (EU)--V 14.541031 15.519782 431 (EU)--V 14.541031 15.519782 432 (A1G)--V 14.603131 15.676355 433 (EU)--V 14.736597 15.301461 434 (EU)--V 14.736597 15.301461 435 (EG)--V 14.745289 15.526811 436 (EG)--V 14.745289 15.526811 437 (A2U)--V 14.746842 15.622855 438 (A1G)--V 14.815156 16.491825 439 (EG)--V 14.845706 15.471886 440 (EG)--V 14.845706 15.471886 441 (A1U)--V 14.870061 15.445407 442 (EU)--V 14.902529 15.490725 443 (EU)--V 14.902529 15.490725 444 (EU)--V 14.996559 15.740744 445 (EU)--V 14.996559 15.740744 446 (A2G)--V 15.025516 15.712201 447 (A1G)--V 15.058222 15.915982 448 (A2U)--V 15.087785 16.153296 449 (EG)--V 15.150122 16.240753 450 (EG)--V 15.150122 16.240753 451 (A2U)--V 15.435487 16.605795 452 (A1G)--V 15.483072 16.500809 453 (EG)--V 15.549498 16.445468 454 (EG)--V 15.549498 16.445468 455 (EU)--V 15.728669 16.738261 456 (EU)--V 15.728669 16.738261 457 (A1G)--V 15.823896 17.271879 458 (A2U)--V 15.902428 16.862763 459 (A1G)--V 15.913356 17.056281 460 (EG)--V 15.920049 16.762086 461 (EG)--V 15.920049 16.762086 462 (EU)--V 15.931373 16.682561 463 (EU)--V 15.931373 16.682561 464 (A1U)--V 16.052361 16.632328 465 (EG)--V 16.092960 16.775970 466 (EG)--V 16.092960 16.775970 467 (EU)--V 16.252464 16.862544 468 (EU)--V 16.252464 16.862544 469 (A2U)--V 16.317756 18.060888 470 (A2G)--V 16.575389 17.167503 471 (EG)--V 16.859988 18.713858 472 (EG)--V 16.859988 18.713858 473 (EU)--V 16.877159 18.725561 474 (EU)--V 16.877159 18.725561 475 (A1U)--V 17.476002 18.401524 476 (A2G)--V 17.659784 18.539570 477 (EG)--V 17.699388 18.731848 478 (EG)--V 17.699388 18.731848 479 (EU)--V 17.719057 18.717275 480 (EU)--V 17.719057 18.717275 481 (A1G)--V 17.892419 18.910757 482 (EG)--V 17.977705 19.036274 483 (EG)--V 17.977705 19.036274 484 (EU)--V 18.000186 19.154009 485 (EU)--V 18.000186 19.154009 486 (A2U)--V 18.001992 19.171632 487 (A2U)--V 18.151697 19.308369 488 (EG)--V 18.339854 19.690905 489 (EG)--V 18.339854 19.690905 490 (EU)--V 18.487509 19.775797 491 (EU)--V 18.487509 19.775797 492 (A1G)--V 18.537286 19.877996 493 (A1U)--V 18.585722 19.638223 494 (EU)--V 18.592547 19.992735 495 (EU)--V 18.592547 19.992735 496 (EG)--V 18.643783 19.745442 497 (EG)--V 18.643783 19.745442 498 (A2U)--V 19.050040 20.609683 499 (EU)--V 19.073266 21.339982 500 (EU)--V 19.073266 21.339982 501 (A2G)--V 19.073929 20.155967 502 (EG)--V 19.092171 21.417719 503 (EG)--V 19.092171 21.417719 504 (A1G)--V 19.218624 20.818602 505 (EG)--V 20.782783 22.960407 506 (EG)--V 20.782783 22.960407 507 (A2U)--V 20.935982 23.375295 508 (A1G)--V 20.938761 23.263268 509 (EU)--V 20.979765 23.203655 510 (EU)--V 20.979765 23.203655 511 (A2U)--V 42.574769 81.718203 512 (A1G)--V 42.904358 82.210732 Total kinetic energy from orbitals= 7.915384518067D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Apr 2 12:09:49 2019, MaxMem= 13421772800 cpu: 71.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\C2H6\LOOS\02-Apr-2019\0\\ #p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\C\C,1,1.53003633\H,1,1. 09484731,2,111.3741399\H,1,1.09484731,2,111.3741399,3,120.,0\H,1,1.094 84731,2,111.3741399,3,-120.,0\H,2,1.09484731,1,111.3741399,3,180.,0\H, 2,1.09484731,1,111.3741399,6,120.,0\H,2,1.09484731,1,111.3741399,6,-12 0.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-79.2661093\MP2=-79.6667 557\MP3=-79.6887402\PUHF=-79.2661093\PMP2-0=-79.6667557\MP4SDQ=-79.690 5895\CCSD=-79.6905562\CCSD(T)=-79.7057551\RMSD=9.709e-10\PG=D03D [C3(C 1.C1),3SGD(H2)]\\@ SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 11 days 18 hours 6 minutes 3.1 seconds. File lengths (MBytes): RWF= 15752 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 2 12:09:49 2019.