Entering Gaussian System, Link 0=g09 Input=H2O2.inp Output=H2O2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-131729.inp" -scrdir="/mnt/beegfs/tmpdir/42440/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 131730. 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 3-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 Wed Apr 3 13:09:01 2019, MaxMem= 13421772800 cpu: 1.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O O 1 AA H 1 AH4 2 H4AA H 2 AH4 1 H4AA 3 H4AAH8 0 Variables: AA 1.44583 AH4 0.96725 H4AA 100.44937 H4AAH8 112.3368 NAtoms= 4 NQM= 4 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 IAtWgt= 16 16 1 1 AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250 NucSpn= 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Apr 3 13:09:01 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.445828 3 1 0 0.951208 0.000000 -0.175427 4 1 0 -0.361507 0.879834 1.621254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 O 1.445828 0.000000 3 H 0.967249 1.879697 0.000000 4 H 1.879697 0.967249 2.392779 0.000000 Stoichiometry H2O2 Framework group C2[X(H2O2)] Deg. of freedom 4 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.722914 -0.058843 2 8 0 0.000000 -0.722914 -0.058843 3 1 0 0.790147 0.898341 0.470745 4 1 0 -0.790147 -0.898341 0.470745 --------------------------------------------------------------------- Rotational constants (GHZ): 302.3931524 26.6052275 25.7805318 Leave Link 202 at Wed Apr 3 13:09:01 2019, MaxMem= 13421772800 cpu: 0.2 (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 120 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 9 bf 1 - 1 0.000000000000 1.366109326451 -0.111197460254 0.1642000000D+06 0.4491125664D-04 0.2459000000D+05 0.3616241695D-03 0.5592000000D+04 0.1883394278D-02 0.1582000000D+04 0.7883170888D-02 0.5161000000D+03 0.2799225967D-01 0.1872000000D+03 0.8371422459D-01 0.7393000000D+02 0.2063506539D+00 0.3122000000D+02 0.3768974880D+00 0.1381000000D+02 0.4149014015D+00 Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 1.366109326451 -0.111197460254 0.1582000000D+04 -0.4284533954D-04 0.5161000000D+03 -0.2714396795D-03 0.1872000000D+03 -0.2950260819D-02 0.7393000000D+02 -0.1633497889D-01 0.3122000000D+02 -0.8525269497D-01 0.1381000000D+02 -0.2939748971D+00 0.6256000000D+01 -0.6542666235D+00 Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.366109326451 -0.111197460254 0.2776000000D+01 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.366109326451 -0.111197460254 0.1138000000D+01 0.1000000000D+01 Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 1.366109326451 -0.111197460254 0.4600000000D+00 0.1000000000D+01 Atom O1 Shell 6 S 1 bf 6 - 6 0.000000000000 1.366109326451 -0.111197460254 0.1829000000D+00 0.1000000000D+01 Atom O1 Shell 7 P 4 bf 7 - 9 0.000000000000 1.366109326451 -0.111197460254 0.1955000000D+03 0.6274451512D-02 0.4616000000D+02 0.5049634833D-01 0.1458000000D+02 0.2389349411D+00 0.5296000000D+01 0.7889610158D+00 Atom O1 Shell 8 P 1 bf 10 - 12 0.000000000000 1.366109326451 -0.111197460254 0.2094000000D+01 0.1000000000D+01 Atom O1 Shell 9 P 1 bf 13 - 15 0.000000000000 1.366109326451 -0.111197460254 0.8471000000D+00 0.1000000000D+01 Atom O1 Shell 10 P 1 bf 16 - 18 0.000000000000 1.366109326451 -0.111197460254 0.3368000000D+00 0.1000000000D+01 Atom O1 Shell 11 P 1 bf 19 - 21 0.000000000000 1.366109326451 -0.111197460254 0.1285000000D+00 0.1000000000D+01 Atom O1 Shell 12 D 1 bf 22 - 26 0.000000000000 1.366109326451 -0.111197460254 0.5879000000D+01 0.1000000000D+01 Atom O1 Shell 13 D 1 bf 27 - 31 0.000000000000 1.366109326451 -0.111197460254 0.2307000000D+01 0.1000000000D+01 Atom O1 Shell 14 D 1 bf 32 - 36 0.000000000000 1.366109326451 -0.111197460254 0.9050000000D+00 0.1000000000D+01 Atom O1 Shell 15 D 1 bf 37 - 41 0.000000000000 1.366109326451 -0.111197460254 0.3550000000D+00 0.1000000000D+01 Atom O1 Shell 16 F 1 bf 42 - 48 0.000000000000 1.366109326451 -0.111197460254 0.4016000000D+01 0.1000000000D+01 Atom O1 Shell 17 F 1 bf 49 - 55 0.000000000000 1.366109326451 -0.111197460254 0.1554000000D+01 0.1000000000D+01 Atom O1 Shell 18 F 1 bf 56 - 62 0.000000000000 1.366109326451 -0.111197460254 0.6010000000D+00 0.1000000000D+01 Atom O1 Shell 19 G 1 bf 63 - 71 0.000000000000 1.366109326451 -0.111197460254 0.3350000000D+01 0.1000000000D+01 Atom O1 Shell 20 G 1 bf 72 - 80 0.000000000000 1.366109326451 -0.111197460254 0.1189000000D+01 0.1000000000D+01 Atom O1 Shell 21 H 1 bf 81 - 91 0.000000000000 1.366109326451 -0.111197460254 0.2319000000D+01 0.1000000000D+01 Atom O2 Shell 22 S 9 bf 92 - 92 0.000000000000 -1.366109326451 -0.111197460254 0.1642000000D+06 0.4491125664D-04 0.2459000000D+05 0.3616241695D-03 0.5592000000D+04 0.1883394278D-02 0.1582000000D+04 0.7883170888D-02 0.5161000000D+03 0.2799225967D-01 0.1872000000D+03 0.8371422459D-01 0.7393000000D+02 0.2063506539D+00 0.3122000000D+02 0.3768974880D+00 0.1381000000D+02 0.4149014015D+00 Atom O2 Shell 23 S 7 bf 93 - 93 0.000000000000 -1.366109326451 -0.111197460254 0.1582000000D+04 -0.4284533954D-04 0.5161000000D+03 -0.2714396795D-03 0.1872000000D+03 -0.2950260819D-02 0.7393000000D+02 -0.1633497889D-01 0.3122000000D+02 -0.8525269497D-01 0.1381000000D+02 -0.2939748971D+00 0.6256000000D+01 -0.6542666235D+00 Atom O2 Shell 24 S 1 bf 94 - 94 0.000000000000 -1.366109326451 -0.111197460254 0.2776000000D+01 0.1000000000D+01 Atom O2 Shell 25 S 1 bf 95 - 95 0.000000000000 -1.366109326451 -0.111197460254 0.1138000000D+01 0.1000000000D+01 Atom O2 Shell 26 S 1 bf 96 - 96 0.000000000000 -1.366109326451 -0.111197460254 0.4600000000D+00 0.1000000000D+01 Atom O2 Shell 27 S 1 bf 97 - 97 0.000000000000 -1.366109326451 -0.111197460254 0.1829000000D+00 0.1000000000D+01 Atom O2 Shell 28 P 4 bf 98 - 100 0.000000000000 -1.366109326451 -0.111197460254 0.1955000000D+03 0.6274451512D-02 0.4616000000D+02 0.5049634833D-01 0.1458000000D+02 0.2389349411D+00 0.5296000000D+01 0.7889610158D+00 Atom O2 Shell 29 P 1 bf 101 - 103 0.000000000000 -1.366109326451 -0.111197460254 0.2094000000D+01 0.1000000000D+01 Atom O2 Shell 30 P 1 bf 104 - 106 0.000000000000 -1.366109326451 -0.111197460254 0.8471000000D+00 0.1000000000D+01 Atom O2 Shell 31 P 1 bf 107 - 109 0.000000000000 -1.366109326451 -0.111197460254 0.3368000000D+00 0.1000000000D+01 Atom O2 Shell 32 P 1 bf 110 - 112 0.000000000000 -1.366109326451 -0.111197460254 0.1285000000D+00 0.1000000000D+01 Atom O2 Shell 33 D 1 bf 113 - 117 0.000000000000 -1.366109326451 -0.111197460254 0.5879000000D+01 0.1000000000D+01 Atom O2 Shell 34 D 1 bf 118 - 122 0.000000000000 -1.366109326451 -0.111197460254 0.2307000000D+01 0.1000000000D+01 Atom O2 Shell 35 D 1 bf 123 - 127 0.000000000000 -1.366109326451 -0.111197460254 0.9050000000D+00 0.1000000000D+01 Atom O2 Shell 36 D 1 bf 128 - 132 0.000000000000 -1.366109326451 -0.111197460254 0.3550000000D+00 0.1000000000D+01 Atom O2 Shell 37 F 1 bf 133 - 139 0.000000000000 -1.366109326451 -0.111197460254 0.4016000000D+01 0.1000000000D+01 Atom O2 Shell 38 F 1 bf 140 - 146 0.000000000000 -1.366109326451 -0.111197460254 0.1554000000D+01 0.1000000000D+01 Atom O2 Shell 39 F 1 bf 147 - 153 0.000000000000 -1.366109326451 -0.111197460254 0.6010000000D+00 0.1000000000D+01 Atom O2 Shell 40 G 1 bf 154 - 162 0.000000000000 -1.366109326451 -0.111197460254 0.3350000000D+01 0.1000000000D+01 Atom O2 Shell 41 G 1 bf 163 - 171 0.000000000000 -1.366109326451 -0.111197460254 0.1189000000D+01 0.1000000000D+01 Atom O2 Shell 42 H 1 bf 172 - 182 0.000000000000 -1.366109326451 -0.111197460254 0.2319000000D+01 0.1000000000D+01 Atom H3 Shell 43 S 4 bf 183 - 183 1.493160871794 1.697617594760 0.889579682035 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 1.493160871794 1.697617594760 0.889579682035 0.1283000000D+01 0.1000000000D+01 Atom H3 Shell 45 S 1 bf 185 - 185 1.493160871794 1.697617594760 0.889579682035 0.4655000000D+00 0.1000000000D+01 Atom H3 Shell 46 S 1 bf 186 - 186 1.493160871794 1.697617594760 0.889579682035 0.1811000000D+00 0.1000000000D+01 Atom H3 Shell 47 S 1 bf 187 - 187 1.493160871794 1.697617594760 0.889579682035 0.7279000000D-01 0.1000000000D+01 Atom H3 Shell 48 P 1 bf 188 - 190 1.493160871794 1.697617594760 0.889579682035 0.4516000000D+01 0.1000000000D+01 Atom H3 Shell 49 P 1 bf 191 - 193 1.493160871794 1.697617594760 0.889579682035 0.1712000000D+01 0.1000000000D+01 Atom H3 Shell 50 P 1 bf 194 - 196 1.493160871794 1.697617594760 0.889579682035 0.6490000000D+00 0.1000000000D+01 Atom H3 Shell 51 P 1 bf 197 - 199 1.493160871794 1.697617594760 0.889579682035 0.2460000000D+00 0.1000000000D+01 Atom H3 Shell 52 D 1 bf 200 - 204 1.493160871794 1.697617594760 0.889579682035 0.2950000000D+01 0.1000000000D+01 Atom H3 Shell 53 D 1 bf 205 - 209 1.493160871794 1.697617594760 0.889579682035 0.1206000000D+01 0.1000000000D+01 Atom H3 Shell 54 D 1 bf 210 - 214 1.493160871794 1.697617594760 0.889579682035 0.4930000000D+00 0.1000000000D+01 Atom H3 Shell 55 F 1 bf 215 - 221 1.493160871794 1.697617594760 0.889579682035 0.2506000000D+01 0.1000000000D+01 Atom H3 Shell 56 F 1 bf 222 - 228 1.493160871794 1.697617594760 0.889579682035 0.8750000000D+00 0.1000000000D+01 Atom H3 Shell 57 G 1 bf 229 - 237 1.493160871794 1.697617594760 0.889579682035 0.2358000000D+01 0.1000000000D+01 Atom H4 Shell 58 S 4 bf 238 - 238 -1.493160871794 -1.697617594760 0.889579682035 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 -1.493160871794 -1.697617594760 0.889579682035 0.1283000000D+01 0.1000000000D+01 Atom H4 Shell 60 S 1 bf 240 - 240 -1.493160871794 -1.697617594760 0.889579682035 0.4655000000D+00 0.1000000000D+01 Atom H4 Shell 61 S 1 bf 241 - 241 -1.493160871794 -1.697617594760 0.889579682035 0.1811000000D+00 0.1000000000D+01 Atom H4 Shell 62 S 1 bf 242 - 242 -1.493160871794 -1.697617594760 0.889579682035 0.7279000000D-01 0.1000000000D+01 Atom H4 Shell 63 P 1 bf 243 - 245 -1.493160871794 -1.697617594760 0.889579682035 0.4516000000D+01 0.1000000000D+01 Atom H4 Shell 64 P 1 bf 246 - 248 -1.493160871794 -1.697617594760 0.889579682035 0.1712000000D+01 0.1000000000D+01 Atom H4 Shell 65 P 1 bf 249 - 251 -1.493160871794 -1.697617594760 0.889579682035 0.6490000000D+00 0.1000000000D+01 Atom H4 Shell 66 P 1 bf 252 - 254 -1.493160871794 -1.697617594760 0.889579682035 0.2460000000D+00 0.1000000000D+01 Atom H4 Shell 67 D 1 bf 255 - 259 -1.493160871794 -1.697617594760 0.889579682035 0.2950000000D+01 0.1000000000D+01 Atom H4 Shell 68 D 1 bf 260 - 264 -1.493160871794 -1.697617594760 0.889579682035 0.1206000000D+01 0.1000000000D+01 Atom H4 Shell 69 D 1 bf 265 - 269 -1.493160871794 -1.697617594760 0.889579682035 0.4930000000D+00 0.1000000000D+01 Atom H4 Shell 70 F 1 bf 270 - 276 -1.493160871794 -1.697617594760 0.889579682035 0.2506000000D+01 0.1000000000D+01 Atom H4 Shell 71 F 1 bf 277 - 283 -1.493160871794 -1.697617594760 0.889579682035 0.8750000000D+00 0.1000000000D+01 Atom H4 Shell 72 G 1 bf 284 - 292 -1.493160871794 -1.697617594760 0.889579682035 0.2358000000D+01 0.1000000000D+01 There are 196 symmetry adapted cartesian basis functions of A symmetry. There are 196 symmetry adapted cartesian basis functions of B symmetry. There are 146 symmetry adapted basis functions of A symmetry. There are 146 symmetry adapted basis functions of B symmetry. 292 basis functions, 444 primitive gaussians, 392 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.9032276141 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= 4 NActive= 4 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 Wed Apr 3 13:09:01 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= 292 RedAO= T EigKep= 4.16D-05 NBF= 146 146 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 146 146 Leave Link 302 at Wed Apr 3 13:09:01 2019, MaxMem= 13421772800 cpu: 8.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 3 13:09:01 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 7.28D-02 ExpMax= 1.64D+05 ExpMxC= 5.16D+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= -150.952943721591 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Leave Link 401 at Wed Apr 3 13:09:02 2019, MaxMem= 13421772800 cpu: 14.9 (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=1373128051. IVT= 492042 IEndB= 492042 NGot= 13421772800 MDV= 12506161081 LenX= 12506161081 LenY= 12506006976 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -150.787534638591 DIIS: error= 2.46D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -150.787534638591 IErMin= 1 ErrMin= 2.46D-02 ErrMax= 2.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-01 BMatP= 2.73D-01 IDIUse=3 WtCom= 7.54D-01 WtEn= 2.46D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.546 Goal= None Shift= 0.000 GapD= 0.546 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.72D-04 MaxDP=1.38D-02 OVMax= 6.22D-02 Cycle 2 Pass 1 IDiag 1: E= -150.842477170827 Delta-E= -0.054942532237 Rises=F Damp=F DIIS: error= 9.88D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -150.842477170827 IErMin= 2 ErrMin= 9.88D-03 ErrMax= 9.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-02 BMatP= 2.73D-01 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.88D-02 Coeff-Com: 0.860D-01 0.914D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.775D-01 0.922D+00 Gap= 0.610 Goal= None Shift= 0.000 RMSDP=2.15D-04 MaxDP=1.20D-02 DE=-5.49D-02 OVMax= 2.76D-02 Cycle 3 Pass 1 IDiag 1: E= -150.850181022134 Delta-E= -0.007703851307 Rises=F Damp=F DIIS: error= 5.06D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -150.850181022134 IErMin= 3 ErrMin= 5.06D-03 ErrMax= 5.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-03 BMatP= 1.63D-02 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.06D-02 Coeff-Com: -0.212D-01 0.261D+00 0.760D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.201D-01 0.248D+00 0.772D+00 Gap= 0.581 Goal= None Shift= 0.000 RMSDP=5.77D-05 MaxDP=2.53D-03 DE=-7.70D-03 OVMax= 9.18D-03 Cycle 4 Pass 1 IDiag 1: E= -150.851693657644 Delta-E= -0.001512635510 Rises=F Damp=F DIIS: error= 3.65D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -150.851693657644 IErMin= 4 ErrMin= 3.65D-04 ErrMax= 3.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 2.50D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.65D-03 Coeff-Com: -0.179D-02-0.776D-02 0.307D-01 0.979D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.178D-02-0.773D-02 0.305D-01 0.979D+00 Gap= 0.583 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=4.78D-04 DE=-1.51D-03 OVMax= 1.19D-03 Cycle 5 Pass 1 IDiag 1: E= -150.851715709195 Delta-E= -0.000022051551 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -150.851715709195 IErMin= 5 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 1.85D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: 0.167D-02-0.171D-01-0.583D-01-0.165D+00 0.124D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.167D-02-0.171D-01-0.583D-01-0.165D+00 0.124D+01 Gap= 0.583 Goal= None Shift= 0.000 RMSDP=5.32D-06 MaxDP=2.14D-04 DE=-2.21D-05 OVMax= 7.73D-04 Cycle 6 Pass 1 IDiag 1: E= -150.851719341620 Delta-E= -0.000003632425 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -150.851719341620 IErMin= 6 ErrMin= 2.38D-05 ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-08 BMatP= 1.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-03 0.480D-02 0.162D-01 0.164D-01-0.401D+00 0.136D+01 Coeff: -0.375D-03 0.480D-02 0.162D-01 0.164D-01-0.401D+00 0.136D+01 Gap= 0.583 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=4.13D-05 DE=-3.63D-06 OVMax= 2.29D-04 Cycle 7 Pass 1 IDiag 1: E= -150.851719559277 Delta-E= -0.000000217657 Rises=F Damp=F DIIS: error= 4.87D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -150.851719559277 IErMin= 7 ErrMin= 4.87D-06 ErrMax= 4.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 7.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-04-0.628D-03-0.243D-02 0.511D-03 0.649D-01-0.371D+00 Coeff-Com: 0.131D+01 Coeff: 0.394D-04-0.628D-03-0.243D-02 0.511D-03 0.649D-01-0.371D+00 Coeff: 0.131D+01 Gap= 0.583 Goal= None Shift= 0.000 RMSDP=2.70D-07 MaxDP=5.41D-06 DE=-2.18D-07 OVMax= 5.96D-05 Cycle 8 Pass 1 IDiag 1: E= -150.851719569146 Delta-E= -0.000000009869 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -150.851719569146 IErMin= 8 ErrMin= 1.96D-06 ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-10 BMatP= 2.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-05 0.690D-04 0.385D-03-0.315D-02-0.667D-02 0.129D+00 Coeff-Com: -0.794D+00 0.167D+01 Coeff: 0.185D-05 0.690D-04 0.385D-03-0.315D-02-0.667D-02 0.129D+00 Coeff: -0.794D+00 0.167D+01 Gap= 0.583 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=3.29D-06 DE=-9.87D-09 OVMax= 3.41D-05 Cycle 9 Pass 1 IDiag 1: E= -150.851719570814 Delta-E= -0.000000001669 Rises=F Damp=F DIIS: error= 8.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -150.851719570814 IErMin= 9 ErrMin= 8.11D-07 ErrMax= 8.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-11 BMatP= 3.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-05 0.467D-04 0.113D-03 0.173D-02-0.614D-02-0.150D-01 Coeff-Com: 0.243D+00-0.839D+00 0.162D+01 Coeff: -0.618D-05 0.467D-04 0.113D-03 0.173D-02-0.614D-02-0.150D-01 Coeff: 0.243D+00-0.839D+00 0.162D+01 Gap= 0.583 Goal= None Shift= 0.000 RMSDP=4.68D-08 MaxDP=1.34D-06 DE=-1.67D-09 OVMax= 1.50D-05 Cycle 10 Pass 1 IDiag 1: E= -150.851719571050 Delta-E= -0.000000000236 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -150.851719571050 IErMin=10 ErrMin= 2.37D-07 ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-12 BMatP= 4.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-05-0.261D-04-0.816D-04 0.718D-04 0.207D-02-0.900D-02 Coeff-Com: 0.131D-01 0.588D-01-0.523D+00 0.146D+01 Coeff: 0.180D-05-0.261D-04-0.816D-04 0.718D-04 0.207D-02-0.900D-02 Coeff: 0.131D-01 0.588D-01-0.523D+00 0.146D+01 Gap= 0.583 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=6.35D-07 DE=-2.36D-10 OVMax= 5.10D-06 Cycle 11 Pass 1 IDiag 1: E= -150.851719571068 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 3.64D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -150.851719571068 IErMin=11 ErrMin= 3.64D-08 ErrMax= 3.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-14 BMatP= 4.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-07 0.194D-05 0.992D-05-0.459D-04-0.240D-03 0.210D-02 Coeff-Com: -0.106D-01 0.231D-01 0.179D-01-0.256D+00 0.122D+01 Coeff: -0.617D-07 0.194D-05 0.992D-05-0.459D-04-0.240D-03 0.210D-02 Coeff: -0.106D-01 0.231D-01 0.179D-01-0.256D+00 0.122D+01 Gap= 0.583 Goal= None Shift= 0.000 RMSDP=2.34D-09 MaxDP=8.34D-08 DE=-1.86D-11 OVMax= 4.72D-07 SCF Done: E(ROHF) = -150.851719571 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0013 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.506496852596D+02 PE=-4.321763898045D+02 EE= 9.377175735978D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Apr 3 13:09:25 2019, MaxMem= 13421772800 cpu: 557.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 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= 1.64D+05 ExpMxC= 5.16D+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 1.22D-04 Largest core mixing into a valence orbital is 2.28D-05 Largest valence mixing into a core orbital is 1.22D-04 Largest core mixing into a valence orbital is 2.28D-05 Range of M.O.s used for correlation: 3 292 NBasis= 292 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 290 NOA= 7 NOB= 7 NVA= 283 NVB= 283 **** Warning!!: The largest alpha MO coefficient is 0.19089839D+02 **** Warning!!: The largest beta MO coefficient is 0.19089839D+02 Singles contribution to E2= -0.4085924859D-14 Leave Link 801 at Wed Apr 3 13:09:34 2019, MaxMem= 13421772800 cpu: 218.9 (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= 13419169412 LASXX= 41926291 LTotXX= 41926291 LenRXX= 84311386 LTotAB= 42385095 MaxLAS= 81926740 LenRXY= 0 NonZer= 126237677 LenScr= 189923328 LnRSAI= 81926740 LnScr1= 123273216 LExtra= 0 Total= 479434670 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= 13419169412 LASXX= 41926291 LTotXX= 41926291 LenRXX= 82293341 LTotAB= 40367050 MaxLAS= 81926740 LenRXY= 0 NonZer= 124219632 LenScr= 186777600 LnRSAI= 81926740 LnScr1= 123273216 LExtra= 0 Total= 474270897 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 = 0.1612747479D-01 E2= -0.6557745900D-01 alpha-beta T2 = 0.9518726797D-01 E2= -0.4211599106D+00 beta-beta T2 = 0.1612747479D-01 E2= -0.6557745900D-01 ANorm= 0.1061810820D+01 E2 = -0.5523148286D+00 EUMP2 = -0.15140403439964D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.15085171957D+03 E(PMP2)= -0.15140403440D+03 Leave Link 804 at Wed Apr 3 13:10:18 2019, MaxMem= 13421772800 cpu: 1048.1 (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=1372637915. 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= 42778 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)= 0.83655031D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.1710235D-01 conv= 1.00D-05. RLE energy= -0.5400947464 E3= 0.41310684D-02 EROMP3= -0.15139990333D+03 E4(SDQ)= -0.41510888D-02 ROMP4(SDQ)= -0.15140405442D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.53981826 E(Corr)= -151.39153783 NORM(A)= 0.10581228D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.8405091D-01 conv= 1.00D-05. RLE energy= -0.5389501482 DE(Corr)= -0.53591379 E(CORR)= -151.38763336 Delta= 3.90D-03 NORM(A)= 0.10578713D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.6083972D-01 conv= 1.00D-05. RLE energy= -0.5452535434 DE(Corr)= -0.53977635 E(CORR)= -151.39149592 Delta=-3.86D-03 NORM(A)= 0.10605294D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.4183055D-01 conv= 1.00D-05. RLE energy= -0.5519367623 DE(Corr)= -0.54343068 E(CORR)= -151.39515026 Delta=-3.65D-03 NORM(A)= 0.10665433D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.7882670D-02 conv= 1.00D-05. RLE energy= -0.5510892381 DE(Corr)= -0.55254783 E(CORR)= -151.40426740 Delta=-9.12D-03 NORM(A)= 0.10656821D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 7.9676890D-03 conv= 1.00D-05. RLE energy= -0.5511950379 DE(Corr)= -0.55096454 E(CORR)= -151.40268411 Delta= 1.58D-03 NORM(A)= 0.10658664D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.6848076D-03 conv= 1.00D-05. RLE energy= -0.5511861892 DE(Corr)= -0.55118971 E(CORR)= -151.40290929 Delta=-2.25D-04 NORM(A)= 0.10658767D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 7.9282188D-04 conv= 1.00D-05. RLE energy= -0.5511923603 DE(Corr)= -0.55119380 E(CORR)= -151.40291337 Delta=-4.09D-06 NORM(A)= 0.10658769D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.6382154D-04 conv= 1.00D-05. RLE energy= -0.5511899225 DE(Corr)= -0.55118816 E(CORR)= -151.40290773 Delta= 5.64D-06 NORM(A)= 0.10658772D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.5074338D-04 conv= 1.00D-05. RLE energy= -0.5511898623 DE(Corr)= -0.55118973 E(CORR)= -151.40290930 Delta=-1.57D-06 NORM(A)= 0.10658776D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 9.2622272D-05 conv= 1.00D-05. RLE energy= -0.5511899752 DE(Corr)= -0.55118960 E(CORR)= -151.40290917 Delta= 1.33D-07 NORM(A)= 0.10658781D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.8131414D-05 conv= 1.00D-05. RLE energy= -0.5511901069 DE(Corr)= -0.55119005 E(CORR)= -151.40290962 Delta=-4.49D-07 NORM(A)= 0.10658783D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.1716840D-05 conv= 1.00D-05. RLE energy= -0.5511901310 DE(Corr)= -0.55119009 E(CORR)= -151.40290966 Delta=-3.61D-08 NORM(A)= 0.10658784D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.0116480D-05 conv= 1.00D-05. RLE energy= -0.5511901494 DE(Corr)= -0.55119014 E(CORR)= -151.40290971 Delta=-5.66D-08 NORM(A)= 0.10658785D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.0138222D-06 conv= 1.00D-05. RLE energy= -0.5511901516 DE(Corr)= -0.55119015 E(CORR)= -151.40290972 Delta=-3.32D-09 NORM(A)= 0.10658785D+01 CI/CC converged in 15 iterations to DelEn=-3.32D-09 Conv= 1.00D-07 ErrA1= 4.01D-06 Conv= 1.00D-05 Largest amplitude= 3.38D-02 Time for triples= 123499.05 seconds. T4(CCSD)= -0.22755939D-01 T5(CCSD)= 0.70925036D-03 CCSD(T)= -0.15142495641D+03 Discarding MO integrals. Leave Link 913 at Wed Apr 3 14:54:59 2019, MaxMem= 13421772800 cpu: 146032.7 (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 (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.62934 -20.62905 -1.47696 -1.21296 -0.71569 Alpha occ. eigenvalues -- -0.71106 -0.61112 -0.51817 -0.48725 Alpha virt. eigenvalues -- 0.09587 0.10799 0.21724 0.30707 0.33880 Alpha virt. eigenvalues -- 0.35592 0.37912 0.40379 0.41720 0.44043 Alpha virt. eigenvalues -- 0.47446 0.51994 0.58755 0.63638 0.64650 Alpha virt. eigenvalues -- 0.73838 0.74109 0.86599 0.89483 0.97404 Alpha virt. eigenvalues -- 0.99607 1.13088 1.16531 1.17664 1.19958 Alpha virt. eigenvalues -- 1.24118 1.28206 1.31525 1.36015 1.43592 Alpha virt. eigenvalues -- 1.44014 1.44866 1.58610 1.61596 1.64537 Alpha virt. eigenvalues -- 1.69135 1.77997 1.78433 1.81051 1.87680 Alpha virt. eigenvalues -- 1.92833 1.94356 1.94921 2.03034 2.11911 Alpha virt. eigenvalues -- 2.16628 2.16844 2.21460 2.28519 2.30282 Alpha virt. eigenvalues -- 2.42540 2.54548 2.60556 2.61062 2.64202 Alpha virt. eigenvalues -- 2.67355 2.76769 2.76962 2.84141 2.91411 Alpha virt. eigenvalues -- 3.04104 3.05259 3.12543 3.16260 3.18079 Alpha virt. eigenvalues -- 3.23338 3.25125 3.32720 3.39416 3.51059 Alpha virt. eigenvalues -- 3.56481 3.58460 3.62664 3.64139 3.69732 Alpha virt. eigenvalues -- 3.70143 3.75114 3.87310 4.00809 4.02855 Alpha virt. eigenvalues -- 4.07036 4.10267 4.15214 4.27943 4.43070 Alpha virt. eigenvalues -- 4.46776 4.48703 4.59550 4.60765 4.65102 Alpha virt. eigenvalues -- 4.71016 4.76765 4.81878 4.84050 4.94015 Alpha virt. eigenvalues -- 4.96164 4.97358 5.06288 5.15170 5.16705 Alpha virt. eigenvalues -- 5.35980 5.40359 5.51196 5.61393 5.70066 Alpha virt. eigenvalues -- 5.71282 5.76155 5.86324 5.98559 6.10368 Alpha virt. eigenvalues -- 6.19816 6.23750 6.27064 6.42641 6.51987 Alpha virt. eigenvalues -- 6.53573 6.62065 6.62364 6.69078 6.79980 Alpha virt. eigenvalues -- 6.81227 6.99076 7.11076 7.17168 7.18397 Alpha virt. eigenvalues -- 7.23521 7.32022 7.37501 7.42135 7.47849 Alpha virt. eigenvalues -- 7.50346 7.58480 7.60871 7.61267 7.70185 Alpha virt. eigenvalues -- 7.70578 7.71583 7.80072 8.03186 8.05913 Alpha virt. eigenvalues -- 8.10012 8.14174 8.18675 8.19948 8.25576 Alpha virt. eigenvalues -- 8.40345 8.44387 8.54825 8.90023 9.30322 Alpha virt. eigenvalues -- 9.41039 9.41568 9.48257 9.74642 9.80628 Alpha virt. eigenvalues -- 9.80818 9.99487 10.04047 10.92942 11.94451 Alpha virt. eigenvalues -- 12.24321 12.25744 12.36605 12.41748 12.42158 Alpha virt. eigenvalues -- 12.47509 12.53545 12.55330 12.55469 12.59899 Alpha virt. eigenvalues -- 12.62541 12.67931 12.69855 12.83419 12.85948 Alpha virt. eigenvalues -- 12.90902 13.00515 13.05346 13.05618 13.07758 Alpha virt. eigenvalues -- 13.13202 13.23279 13.24267 13.63661 13.65988 Alpha virt. eigenvalues -- 13.70654 13.71144 13.77690 13.80347 13.86780 Alpha virt. eigenvalues -- 13.92866 13.99515 14.03332 14.07167 14.07228 Alpha virt. eigenvalues -- 14.18265 14.23380 14.28599 14.35313 14.45289 Alpha virt. eigenvalues -- 14.57343 14.60590 14.61946 14.70837 14.99584 Alpha virt. eigenvalues -- 15.16174 15.32325 15.58824 15.65952 15.77645 Alpha virt. eigenvalues -- 15.81771 15.85869 15.98203 16.13822 16.18684 Alpha virt. eigenvalues -- 16.47818 16.51361 16.54693 16.56099 16.70480 Alpha virt. eigenvalues -- 16.82901 16.83978 16.95018 16.98518 17.39062 Alpha virt. eigenvalues -- 17.50497 17.65319 17.70227 17.73762 17.85580 Alpha virt. eigenvalues -- 17.87174 17.98736 18.03107 18.31057 18.32232 Alpha virt. eigenvalues -- 18.37221 18.46187 18.65745 18.77585 18.80130 Alpha virt. eigenvalues -- 18.83730 18.94776 18.98158 19.00904 19.01264 Alpha virt. eigenvalues -- 19.14821 19.20228 19.27423 19.36426 19.47041 Alpha virt. eigenvalues -- 19.51015 19.55770 19.67750 19.70147 19.90053 Alpha virt. eigenvalues -- 19.92017 20.07835 20.08477 20.12714 20.19620 Alpha virt. eigenvalues -- 20.55440 20.92223 20.96266 21.16537 21.38397 Alpha virt. eigenvalues -- 22.26107 22.43425 22.66604 22.70045 22.86210 Alpha virt. eigenvalues -- 23.01564 23.06854 23.57354 23.60646 23.62447 Alpha virt. eigenvalues -- 23.80352 24.44819 25.19574 25.41513 25.87064 Alpha virt. eigenvalues -- 25.92524 63.96857 64.73139 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.62934 -20.62905 -1.47696 -1.21296 -0.71569 1 1 O 1S 0.40397 0.40399 -0.08306 -0.08438 0.00827 2 2S -0.30144 -0.30143 0.14299 0.14703 -0.01477 3 3S 0.04511 0.04524 0.00479 0.00593 -0.00111 4 4S 0.00033 -0.00019 0.23192 0.24439 -0.02445 5 5S 0.00225 0.00302 0.32219 0.34427 -0.04566 6 6S 0.00059 0.00150 0.09580 0.14332 -0.03378 7 7PX 0.00073 0.00073 0.00580 0.01379 0.03306 8 7PY -0.00089 -0.00088 -0.01431 0.01762 0.04159 9 7PZ 0.00056 0.00056 0.00506 0.00778 0.06509 10 8PX -0.00022 -0.00023 0.01006 0.02320 0.05637 11 8PY 0.00019 0.00034 -0.02331 0.02860 0.07019 12 8PZ -0.00016 -0.00017 0.00875 0.01319 0.11147 13 9PX 0.00039 0.00046 0.01745 0.04046 0.08638 14 9PY -0.00029 -0.00021 -0.04457 0.04328 0.11213 15 9PZ 0.00029 0.00033 0.01487 0.02321 0.16680 16 10PX 0.00075 0.00066 0.01073 0.02912 0.07206 17 10PY 0.00022 -0.00095 -0.02532 0.03424 0.09033 18 10PZ 0.00052 0.00045 0.01131 0.01917 0.14214 19 11PX 0.00007 0.00007 0.00098 0.00191 0.01802 20 11PY 0.00005 -0.00010 -0.00114 0.00305 0.01840 21 11PZ 0.00004 0.00005 0.00153 0.00196 0.04203 22 12D 0 -0.00010 -0.00011 -0.00009 0.00033 0.00039 23 12D+1 0.00009 0.00009 0.00008 0.00022 0.00071 24 12D-1 0.00002 0.00002 -0.00005 0.00007 -0.00024 25 12D+2 -0.00010 -0.00011 -0.00010 0.00076 0.00094 26 12D-2 0.00003 0.00003 -0.00002 0.00001 0.00028 27 13D 0 0.00016 0.00021 -0.00103 0.00060 0.00182 28 13D+1 -0.00015 -0.00015 0.00099 0.00159 0.00330 29 13D-1 -0.00002 -0.00003 -0.00009 0.00051 -0.00055 30 13D+2 0.00015 0.00024 -0.00097 0.00236 0.00399 31 13D-2 -0.00005 -0.00005 0.00013 0.00046 0.00134 32 14D 0 -0.00002 -0.00012 -0.00547 0.00187 0.00673 33 14D+1 0.00023 0.00025 0.00398 0.00745 0.01106 34 14D-1 -0.00002 0.00001 -0.00014 0.00209 -0.00365 35 14D+2 0.00015 -0.00001 -0.00607 0.00929 0.01656 36 14D-2 -0.00001 0.00001 0.00099 0.00170 0.00470 37 15D 0 0.00004 -0.00021 -0.00244 0.00294 0.00565 38 15D+1 0.00030 0.00023 0.00126 0.00404 0.00832 39 15D-1 0.00007 0.00003 -0.00085 0.00067 -0.00252 40 15D+2 0.00030 -0.00018 -0.00251 0.00885 0.01043 41 15D-2 0.00010 0.00004 0.00113 0.00165 0.00137 42 16F 0 0.00000 0.00000 -0.00004 -0.00005 -0.00023 43 16F+1 0.00000 0.00000 0.00002 0.00001 0.00010 44 16F-1 0.00000 -0.00001 0.00005 -0.00004 -0.00009 45 16F+2 0.00000 0.00000 0.00004 0.00004 0.00000 46 16F-2 0.00001 0.00000 0.00001 0.00005 0.00014 47 16F+3 0.00000 0.00000 0.00003 -0.00001 -0.00005 48 16F-3 0.00000 -0.00001 0.00006 -0.00002 -0.00005 49 17F 0 -0.00003 -0.00003 -0.00058 -0.00080 -0.00209 50 17F+1 0.00002 0.00002 0.00033 0.00039 0.00101 51 17F-1 0.00002 0.00003 0.00139 -0.00043 -0.00116 52 17F+2 0.00005 0.00006 0.00069 0.00131 0.00021 53 17F-2 0.00000 0.00001 0.00020 0.00069 0.00114 54 17F+3 0.00004 0.00004 0.00044 0.00032 0.00061 55 17F-3 0.00002 0.00004 0.00191 -0.00006 -0.00095 56 18F 0 -0.00006 -0.00005 -0.00104 -0.00125 -0.00306 57 18F+1 0.00006 0.00005 0.00044 0.00072 0.00092 58 18F-1 0.00001 0.00013 0.00238 -0.00046 -0.00195 59 18F+2 0.00014 0.00011 0.00078 0.00206 0.00009 60 18F-2 0.00003 0.00002 0.00074 0.00114 0.00112 61 18F+3 0.00011 0.00007 0.00075 0.00091 0.00071 62 18F-3 0.00003 0.00018 0.00311 -0.00010 -0.00122 63 19G 0 0.00000 0.00000 -0.00001 -0.00005 -0.00007 64 19G+1 0.00000 0.00000 -0.00003 -0.00004 -0.00003 65 19G-1 0.00000 0.00000 -0.00001 -0.00002 -0.00001 66 19G+2 0.00000 0.00000 0.00007 0.00003 0.00002 67 19G-2 0.00000 0.00000 0.00001 0.00002 0.00002 68 19G+3 0.00000 0.00000 0.00004 0.00004 0.00006 69 19G-3 0.00000 0.00000 0.00002 0.00005 0.00006 70 19G+4 0.00000 0.00000 0.00008 0.00001 -0.00004 71 19G-4 0.00000 0.00000 0.00001 0.00004 0.00000 72 20G 0 -0.00001 0.00001 0.00025 -0.00048 -0.00071 73 20G+1 -0.00001 -0.00001 -0.00017 -0.00025 -0.00026 74 20G-1 0.00000 0.00000 0.00007 -0.00006 0.00051 75 20G+2 0.00004 0.00006 0.00086 0.00012 -0.00009 76 20G-2 0.00000 0.00000 0.00010 0.00021 0.00016 77 20G+3 0.00004 0.00004 0.00028 0.00052 0.00037 78 20G-3 0.00000 0.00000 0.00026 0.00030 0.00089 79 20G+4 0.00004 0.00007 0.00088 -0.00010 -0.00039 80 20G-4 0.00000 0.00000 0.00013 0.00033 0.00017 81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00006 82 21H+1 -0.00001 -0.00001 -0.00005 -0.00008 -0.00008 83 21H-1 0.00000 -0.00001 -0.00010 0.00001 0.00005 84 21H+2 0.00000 0.00000 0.00000 -0.00001 0.00010 85 21H-2 0.00000 0.00000 0.00000 -0.00001 -0.00001 86 21H+3 0.00001 0.00001 0.00004 0.00008 0.00005 87 21H-3 0.00000 -0.00001 -0.00008 0.00008 0.00014 88 21H+4 0.00001 0.00001 0.00005 0.00006 0.00011 89 21H-4 0.00000 0.00000 0.00004 0.00006 0.00007 90 21H+5 0.00001 0.00000 0.00002 0.00004 0.00000 91 21H-5 0.00000 -0.00001 -0.00010 0.00008 0.00013 92 2 O 1S 0.40397 -0.40399 -0.08306 0.08438 0.00827 93 2S -0.30144 0.30143 0.14299 -0.14703 -0.01477 94 3S 0.04511 -0.04524 0.00479 -0.00593 -0.00111 95 4S 0.00033 0.00019 0.23192 -0.24439 -0.02445 96 5S 0.00225 -0.00302 0.32219 -0.34427 -0.04566 97 6S 0.00059 -0.00150 0.09580 -0.14332 -0.03378 98 7PX -0.00073 0.00073 -0.00580 0.01379 -0.03306 99 7PY 0.00089 -0.00088 0.01431 0.01762 -0.04159 100 7PZ 0.00056 -0.00056 0.00506 -0.00778 0.06509 101 8PX 0.00022 -0.00023 -0.01006 0.02320 -0.05637 102 8PY -0.00019 0.00034 0.02331 0.02860 -0.07019 103 8PZ -0.00016 0.00017 0.00875 -0.01319 0.11147 104 9PX -0.00039 0.00046 -0.01745 0.04046 -0.08638 105 9PY 0.00029 -0.00021 0.04457 0.04328 -0.11213 106 9PZ 0.00029 -0.00033 0.01487 -0.02321 0.16680 107 10PX -0.00075 0.00066 -0.01073 0.02912 -0.07206 108 10PY -0.00022 -0.00095 0.02532 0.03424 -0.09033 109 10PZ 0.00052 -0.00045 0.01131 -0.01917 0.14214 110 11PX -0.00007 0.00007 -0.00098 0.00191 -0.01802 111 11PY -0.00005 -0.00010 0.00114 0.00305 -0.01840 112 11PZ 0.00004 -0.00005 0.00153 -0.00196 0.04203 113 12D 0 -0.00010 0.00011 -0.00009 -0.00033 0.00039 114 12D+1 -0.00009 0.00009 -0.00008 0.00022 -0.00071 115 12D-1 -0.00002 0.00002 0.00005 0.00007 0.00024 116 12D+2 -0.00010 0.00011 -0.00010 -0.00076 0.00094 117 12D-2 0.00003 -0.00003 -0.00002 -0.00001 0.00028 118 13D 0 0.00016 -0.00021 -0.00103 -0.00060 0.00182 119 13D+1 0.00015 -0.00015 -0.00099 0.00159 -0.00330 120 13D-1 0.00002 -0.00003 0.00009 0.00051 0.00055 121 13D+2 0.00015 -0.00024 -0.00097 -0.00236 0.00399 122 13D-2 -0.00005 0.00005 0.00013 -0.00046 0.00134 123 14D 0 -0.00002 0.00012 -0.00547 -0.00187 0.00673 124 14D+1 -0.00023 0.00025 -0.00398 0.00745 -0.01106 125 14D-1 0.00002 0.00001 0.00014 0.00209 0.00365 126 14D+2 0.00015 0.00001 -0.00607 -0.00929 0.01656 127 14D-2 -0.00001 -0.00001 0.00099 -0.00170 0.00470 128 15D 0 0.00004 0.00021 -0.00244 -0.00294 0.00565 129 15D+1 -0.00030 0.00023 -0.00126 0.00404 -0.00832 130 15D-1 -0.00007 0.00003 0.00085 0.00067 0.00252 131 15D+2 0.00030 0.00018 -0.00251 -0.00885 0.01043 132 15D-2 0.00010 -0.00004 0.00113 -0.00165 0.00137 133 16F 0 0.00000 0.00000 -0.00004 0.00005 -0.00023 134 16F+1 0.00000 0.00000 -0.00002 0.00001 -0.00010 135 16F-1 0.00000 -0.00001 -0.00005 -0.00004 0.00009 136 16F+2 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187 5S 0.00764 0.00382 0.00382 0.00000 188 6PX 0.00043 0.00021 0.00021 0.00000 189 6PY 0.00008 0.00004 0.00004 0.00000 190 6PZ 0.00027 0.00013 0.00013 0.00000 191 7PX 0.00378 0.00189 0.00189 0.00000 192 7PY 0.00093 0.00047 0.00047 0.00000 193 7PZ 0.00268 0.00134 0.00134 0.00000 194 8PX 0.01396 0.00698 0.00698 0.00000 195 8PY 0.00644 0.00322 0.00322 0.00000 196 8PZ 0.01319 0.00659 0.00659 0.00000 197 9PX 0.00735 0.00367 0.00367 0.00000 198 9PY 0.00633 0.00317 0.00317 0.00000 199 9PZ 0.01893 0.00947 0.00947 0.00000 200 10D 0 0.00007 0.00003 0.00003 0.00000 201 10D+1 0.00016 0.00008 0.00008 0.00000 202 10D-1 0.00002 0.00001 0.00001 0.00000 203 10D+2 0.00010 0.00005 0.00005 0.00000 204 10D-2 0.00005 0.00002 0.00002 0.00000 205 11D 0 0.00096 0.00048 0.00048 0.00000 206 11D+1 0.00076 0.00038 0.00038 0.00000 207 11D-1 0.00023 0.00012 0.00012 0.00000 208 11D+2 0.00061 0.00030 0.00030 0.00000 209 11D-2 0.00047 0.00023 0.00023 0.00000 210 12D 0 0.00446 0.00223 0.00223 0.00000 211 12D+1 0.00149 0.00074 0.00074 0.00000 212 12D-1 0.00071 0.00035 0.00035 0.00000 213 12D+2 0.00269 0.00134 0.00134 0.00000 214 12D-2 0.00021 0.00011 0.00011 0.00000 215 13F 0 0.00002 0.00001 0.00001 0.00000 216 13F+1 0.00006 0.00003 0.00003 0.00000 217 13F-1 0.00000 0.00000 0.00000 0.00000 218 13F+2 0.00003 0.00002 0.00002 0.00000 219 13F-2 0.00002 0.00001 0.00001 0.00000 220 13F+3 0.00002 0.00001 0.00001 0.00000 221 13F-3 0.00002 0.00001 0.00001 0.00000 222 14F 0 0.00013 0.00007 0.00007 0.00000 223 14F+1 0.00076 0.00038 0.00038 0.00000 224 14F-1 0.00006 0.00003 0.00003 0.00000 225 14F+2 0.00017 0.00008 0.00008 0.00000 226 14F-2 0.00001 0.00001 0.00001 0.00000 227 14F+3 0.00024 0.00012 0.00012 0.00000 228 14F-3 -0.00004 -0.00002 -0.00002 0.00000 229 15G 0 0.00001 0.00000 0.00000 0.00000 230 15G+1 0.00002 0.00001 0.00001 0.00000 231 15G-1 0.00000 0.00000 0.00000 0.00000 232 15G+2 0.00001 0.00001 0.00001 0.00000 233 15G-2 0.00000 0.00000 0.00000 0.00000 234 15G+3 0.00001 0.00001 0.00001 0.00000 235 15G-3 0.00000 0.00000 0.00000 0.00000 236 15G+4 0.00000 0.00000 0.00000 0.00000 237 15G-4 0.00000 0.00000 0.00000 0.00000 238 4 H 1S 0.03433 0.01716 0.01716 0.00000 239 2S 0.14740 0.07370 0.07370 0.00000 240 3S 0.28730 0.14365 0.14365 0.00000 241 4S 0.12231 0.06115 0.06115 0.00000 242 5S 0.00764 0.00382 0.00382 0.00000 243 6PX 0.00043 0.00021 0.00021 0.00000 244 6PY 0.00008 0.00004 0.00004 0.00000 245 6PZ 0.00027 0.00013 0.00013 0.00000 246 7PX 0.00378 0.00189 0.00189 0.00000 247 7PY 0.00093 0.00047 0.00047 0.00000 248 7PZ 0.00268 0.00134 0.00134 0.00000 249 8PX 0.01396 0.00698 0.00698 0.00000 250 8PY 0.00644 0.00322 0.00322 0.00000 251 8PZ 0.01319 0.00659 0.00659 0.00000 252 9PX 0.00735 0.00367 0.00367 0.00000 253 9PY 0.00633 0.00317 0.00317 0.00000 254 9PZ 0.01893 0.00947 0.00947 0.00000 255 10D 0 0.00007 0.00003 0.00003 0.00000 256 10D+1 0.00016 0.00008 0.00008 0.00000 257 10D-1 0.00002 0.00001 0.00001 0.00000 258 10D+2 0.00010 0.00005 0.00005 0.00000 259 10D-2 0.00005 0.00002 0.00002 0.00000 260 11D 0 0.00096 0.00048 0.00048 0.00000 261 11D+1 0.00076 0.00038 0.00038 0.00000 262 11D-1 0.00023 0.00012 0.00012 0.00000 263 11D+2 0.00061 0.00030 0.00030 0.00000 264 11D-2 0.00047 0.00023 0.00023 0.00000 265 12D 0 0.00446 0.00223 0.00223 0.00000 266 12D+1 0.00149 0.00074 0.00074 0.00000 267 12D-1 0.00071 0.00035 0.00035 0.00000 268 12D+2 0.00269 0.00134 0.00134 0.00000 269 12D-2 0.00021 0.00011 0.00011 0.00000 270 13F 0 0.00002 0.00001 0.00001 0.00000 271 13F+1 0.00006 0.00003 0.00003 0.00000 272 13F-1 0.00000 0.00000 0.00000 0.00000 273 13F+2 0.00003 0.00002 0.00002 0.00000 274 13F-2 0.00002 0.00001 0.00001 0.00000 275 13F+3 0.00002 0.00001 0.00001 0.00000 276 13F-3 0.00002 0.00001 0.00001 0.00000 277 14F 0 0.00013 0.00007 0.00007 0.00000 278 14F+1 0.00076 0.00038 0.00038 0.00000 279 14F-1 0.00006 0.00003 0.00003 0.00000 280 14F+2 0.00017 0.00008 0.00008 0.00000 281 14F-2 0.00001 0.00001 0.00001 0.00000 282 14F+3 0.00024 0.00012 0.00012 0.00000 283 14F-3 -0.00004 -0.00002 -0.00002 0.00000 284 15G 0 0.00001 0.00000 0.00000 0.00000 285 15G+1 0.00002 0.00001 0.00001 0.00000 286 15G-1 0.00000 0.00000 0.00000 0.00000 287 15G+2 0.00001 0.00001 0.00001 0.00000 288 15G-2 0.00000 0.00000 0.00000 0.00000 289 15G+3 0.00001 0.00001 0.00001 0.00000 290 15G-3 0.00000 0.00000 0.00000 0.00000 291 15G+4 0.00000 0.00000 0.00000 0.00000 292 15G-4 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.936847 0.073084 0.330678 -0.028503 2 O 0.073084 7.936847 -0.028503 0.330678 3 H 0.330678 -0.028503 0.392053 -0.006336 4 H -0.028503 0.330678 -0.006336 0.392053 Atomic-Atomic Spin Densities. 1 2 3 4 1 O 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 O -0.312107 0.000000 2 O -0.312107 0.000000 3 H 0.312107 0.000000 4 H 0.312107 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O 0.000000 0.000000 2 O 0.000000 0.000000 Electronic spatial extent (au): = 65.9939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8959 Tot= 1.8959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4762 YY= -11.4198 ZZ= -11.5603 XY= 3.0513 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3425 YY= -0.6010 ZZ= -0.7415 XY= 3.0513 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1533 XYY= 0.0000 XXY= 0.0000 XXZ= 1.6009 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.0456 XYZ= 1.7934 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.9732 YYYY= -45.0363 ZZZZ= -10.6958 XXXY= 0.4774 XXXZ= 0.0000 YYYX= 1.3178 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.2930 XXZZ= -3.0547 YYZZ= -9.8232 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1673 N-N= 3.690322761405D+01 E-N=-4.321763901795D+02 KE= 1.506496852596D+02 Symmetry A KE= 7.707404173285D+01 Symmetry B KE= 7.357564352678D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.629341 29.207274 2 O -20.629045 29.210164 3 O -1.476958 2.576079 4 O -1.212958 2.911042 5 O -0.715691 1.981757 6 O -0.711062 2.077124 7 O -0.611120 2.268740 8 O -0.518168 2.503170 9 O -0.487253 2.589491 10 V 0.095867 0.359864 11 V 0.107988 0.451595 12 V 0.217243 1.511492 13 V 0.307069 0.542183 14 V 0.338804 1.050351 15 V 0.355916 0.684433 16 V 0.379121 1.489222 17 V 0.403790 0.882588 18 V 0.417200 0.809198 19 V 0.440429 0.925301 20 V 0.474462 1.452975 21 V 0.519938 0.706129 22 V 0.587549 0.745043 23 V 0.636384 0.852926 24 V 0.646497 0.800943 25 V 0.738381 1.126767 26 V 0.741092 1.061493 27 V 0.865993 1.236120 28 V 0.894830 1.110093 29 V 0.974039 1.707226 30 V 0.996073 1.814393 31 V 1.130880 1.397209 32 V 1.165307 1.511162 33 V 1.176638 1.443391 34 V 1.199579 1.748864 35 V 1.241177 1.864122 36 V 1.282057 1.812662 37 V 1.315248 1.634878 38 V 1.360146 1.980702 39 V 1.435920 2.076083 40 V 1.440142 1.802195 41 V 1.448661 2.376011 42 V 1.586101 2.297259 43 V 1.615963 2.049637 44 V 1.645371 1.908160 45 V 1.691346 2.136417 46 V 1.779975 2.254125 47 V 1.784330 2.654499 48 V 1.810514 2.087900 49 V 1.876804 2.605990 50 V 1.928326 2.383368 51 V 1.943562 2.388956 52 V 1.949213 2.243754 53 V 2.030340 2.572622 54 V 2.119113 2.414856 55 V 2.166284 2.519302 56 V 2.168442 2.635759 57 V 2.214601 2.528281 58 V 2.285193 2.717402 59 V 2.302818 2.641832 60 V 2.425403 3.191596 61 V 2.545481 2.971997 62 V 2.605556 3.279538 63 V 2.610615 3.551209 64 V 2.642019 3.669609 65 V 2.673551 3.323150 66 V 2.767690 3.541349 67 V 2.769619 3.282042 68 V 2.841410 3.275231 69 V 2.914112 3.807205 70 V 3.041040 3.432322 71 V 3.052589 3.603296 72 V 3.125432 3.630511 73 V 3.162601 3.933352 74 V 3.180787 3.584692 75 V 3.233377 3.696036 76 V 3.251249 3.815957 77 V 3.327199 4.004521 78 V 3.394157 4.148421 79 V 3.510590 3.928259 80 V 3.564813 4.813555 81 V 3.584604 4.163445 82 V 3.626636 4.093254 83 V 3.641389 4.236673 84 V 3.697325 4.345872 85 V 3.701428 4.533143 86 V 3.751137 4.518174 87 V 3.873103 4.956406 88 V 4.008091 4.513675 89 V 4.028550 4.987044 90 V 4.070356 4.593774 91 V 4.102670 4.834216 92 V 4.152137 4.587080 93 V 4.279426 4.989959 94 V 4.430702 5.892305 95 V 4.467758 5.569411 96 V 4.487028 4.905502 97 V 4.595502 6.153545 98 V 4.607647 5.463665 99 V 4.651018 5.253437 100 V 4.710165 5.206830 101 V 4.767646 5.285493 102 V 4.818780 5.501720 103 V 4.840502 5.268764 104 V 4.940148 5.386226 105 V 4.961643 5.494277 106 V 4.973582 6.439395 107 V 5.062877 6.437649 108 V 5.151700 6.094834 109 V 5.167054 5.529599 110 V 5.359802 6.021421 111 V 5.403588 6.054399 112 V 5.511964 6.844967 113 V 5.613931 6.425788 114 V 5.700664 7.390962 115 V 5.712824 6.470233 116 V 5.761553 7.764740 117 V 5.863242 7.568172 118 V 5.985590 6.594408 119 V 6.103682 6.746207 120 V 6.198163 6.859482 121 V 6.237496 6.943120 122 V 6.270643 7.344511 123 V 6.426411 7.192099 124 V 6.519875 7.468050 125 V 6.535726 7.596362 126 V 6.620647 7.403888 127 V 6.623642 7.544314 128 V 6.690780 7.692751 129 V 6.799802 7.711184 130 V 6.812266 7.615644 131 V 6.990759 7.765561 132 V 7.110758 7.877464 133 V 7.171679 7.858749 134 V 7.183975 8.065759 135 V 7.235215 7.809007 136 V 7.320218 7.961683 137 V 7.375012 8.267336 138 V 7.421346 8.243801 139 V 7.478494 8.235174 140 V 7.503459 8.496804 141 V 7.584802 8.522776 142 V 7.608706 8.681655 143 V 7.612671 8.362801 144 V 7.701855 8.382476 145 V 7.705776 8.642469 146 V 7.715830 8.859166 147 V 7.800716 8.755329 148 V 8.031863 9.280355 149 V 8.059128 9.304549 150 V 8.100119 9.779799 151 V 8.141739 9.728445 152 V 8.186746 9.606682 153 V 8.199483 9.643543 154 V 8.255759 9.514890 155 V 8.403453 10.103495 156 V 8.443866 10.266957 157 V 8.548249 10.433486 158 V 8.900228 10.425997 159 V 9.303216 10.698734 160 V 9.410390 11.043946 161 V 9.415683 11.131536 162 V 9.482573 11.485347 163 V 9.746416 11.662602 164 V 9.806284 11.644694 165 V 9.808177 11.730178 166 V 9.994869 11.774882 167 V 10.040474 11.890412 168 V 10.929424 13.669807 169 V 11.944507 19.030895 170 V 12.243214 19.092008 171 V 12.257437 12.841207 172 V 12.366054 13.557314 173 V 12.417477 13.040043 174 V 12.421577 13.398592 175 V 12.475090 13.158349 176 V 12.535450 13.045915 177 V 12.553300 13.163948 178 V 12.554685 13.238286 179 V 12.598990 13.304953 180 V 12.625410 13.213036 181 V 12.679309 13.765652 182 V 12.698555 13.223687 183 V 12.834193 13.584120 184 V 12.859477 13.608752 185 V 12.909020 13.588432 186 V 13.005155 13.954595 187 V 13.053464 14.289493 188 V 13.056184 13.965311 189 V 13.077577 13.887089 190 V 13.132024 13.996708 191 V 13.232787 15.089746 192 V 13.242668 15.357267 193 V 13.636613 14.312533 194 V 13.659877 14.335199 195 V 13.706540 14.383290 196 V 13.711443 14.413026 197 V 13.776905 14.578307 198 V 13.803469 14.540808 199 V 13.867804 14.883276 200 V 13.928659 14.974502 201 V 13.995150 14.825495 202 V 14.033321 15.067718 203 V 14.071667 15.018409 204 V 14.072283 14.826396 205 V 14.182651 15.299668 206 V 14.233798 15.037622 207 V 14.285986 14.985357 208 V 14.353127 15.020268 209 V 14.452892 15.307606 210 V 14.573428 15.708220 211 V 14.605904 17.179766 212 V 14.619456 15.955706 213 V 14.708373 16.995580 214 V 14.995836 16.043464 215 V 15.161739 16.534115 216 V 15.323252 16.748289 217 V 15.588242 16.536101 218 V 15.659522 18.375368 219 V 15.776453 19.032099 220 V 15.817707 18.352123 221 V 15.858691 18.604011 222 V 15.982034 17.249479 223 V 16.138222 17.487835 224 V 16.186839 20.516245 225 V 16.478178 22.639773 226 V 16.513606 19.329043 227 V 16.546930 23.043604 228 V 16.560992 20.202865 229 V 16.704804 22.882902 230 V 16.829008 18.140985 231 V 16.839779 18.213921 232 V 16.950177 19.627622 233 V 16.985178 18.624422 234 V 17.390625 22.175162 235 V 17.504975 19.047196 236 V 17.653188 19.311995 237 V 17.702271 19.257723 238 V 17.737617 19.644272 239 V 17.855796 19.730287 240 V 17.871739 19.939052 241 V 17.987356 20.049753 242 V 18.031069 20.091809 243 V 18.310568 23.213166 244 V 18.322323 21.845910 245 V 18.372207 22.903144 246 V 18.461875 21.382449 247 V 18.657453 20.714934 248 V 18.775852 21.202630 249 V 18.801295 21.286733 250 V 18.837299 20.963513 251 V 18.947760 21.260002 252 V 18.981579 21.206329 253 V 19.009043 21.779612 254 V 19.012638 21.956378 255 V 19.148209 21.740326 256 V 19.202278 21.397950 257 V 19.274225 21.643586 258 V 19.364264 21.624411 259 V 19.470405 21.835221 260 V 19.510146 22.079653 261 V 19.557696 22.206563 262 V 19.677505 22.455707 263 V 19.701472 22.397378 264 V 19.900529 22.686534 265 V 19.920174 22.757348 266 V 20.078351 22.995720 267 V 20.084769 22.985563 268 V 20.127136 23.086420 269 V 20.196200 23.083787 270 V 20.554402 24.201102 271 V 20.922230 24.922584 272 V 20.962655 24.274912 273 V 21.165374 25.375306 274 V 21.383972 26.761339 275 V 22.261074 28.227300 276 V 22.434252 28.128599 277 V 22.666035 27.557150 278 V 22.700452 27.678057 279 V 22.862099 28.434519 280 V 23.015644 27.878739 281 V 23.068537 27.183490 282 V 23.573544 26.956621 283 V 23.606460 27.107150 284 V 23.624468 27.438148 285 V 23.803519 28.444057 286 V 24.448185 30.396830 287 V 25.195744 30.900430 288 V 25.415133 31.120676 289 V 25.870639 30.877827 290 V 25.925235 31.191313 291 V 63.968570 132.078355 292 V 64.731388 133.211207 Total kinetic energy from orbitals= 1.506496852596D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.00000 0.00000 0.00000 0.00000 2 O(17) 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 -------------------------------------------------------- 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 -------------------------------------------------------- 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 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 O(17) 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 O(17) 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 3 14:55:00 2019, MaxMem= 13421772800 cpu: 25.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\H2O2\LOOS\03-Apr-2019\0\\ #p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\O\O,1,1.44582784\H,1,0. 9672488,2,100.44937014\H,2,0.9672488,1,100.44937014,3,112.33679746,0\\ Version=ES64L-G09RevD.01\State=1-A\HF=-150.8517196\MP2=-151.4040344\MP 3=-151.3999033\PUHF=-150.8517196\PMP2-0=-151.4040344\MP4SDQ=-151.40405 44\CCSD=-151.4029097\CCSD(T)=-151.4249564\RMSD=2.336e-09\PG=C02 [X(H2O 2)]\\@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 1 days 17 hours 5 minutes 17.5 seconds. File lengths (MBytes): RWF= 5723 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 3 14:55:00 2019.