Entering Gaussian System, Link 0=g09 Input=HCO.inp Output=HCO.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-137042.inp" -scrdir="/mnt/beegfs/tmpdir/42440/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 137043. 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 4-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 Thu Apr 4 01:45:54 2019, MaxMem= 13421772800 cpu: 1.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C O 1 CO H 1 CH 2 HCO Variables: CO 1.17621 CH 1.1286 HCO 124.03532 NAtoms= 3 NQM= 3 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 IAtWgt= 12 16 1 AtmWgt= 12.0000000 15.9949146 1.0078250 NucSpn= 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 8.0000000 1.0000000 Leave Link 101 at Thu Apr 4 01:45:54 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 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.176211 3 1 0 0.935259 0.000000 -0.631679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.176211 0.000000 3 H 1.128595 2.035479 0.000000 Stoichiometry CHO(2) Framework group CS[SG(CHO)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062351 0.585200 0.000000 2 8 0 0.062351 -0.591010 0.000000 3 1 0 -0.872908 1.216880 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 705.9011375 44.8277990 42.1510252 Leave Link 202 at Thu Apr 4 01:45:54 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 102 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 9 bf 1 - 1 0.117825528522 1.105868501355 0.000000000000 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 0.117825528522 1.105868501355 0.000000000000 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 0.117825528522 1.105868501355 0.000000000000 0.1656000000D+01 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.117825528522 1.105868501355 0.000000000000 0.6333000000D+00 0.1000000000D+01 Atom C1 Shell 5 S 1 bf 5 - 5 0.117825528522 1.105868501355 0.000000000000 0.2545000000D+00 0.1000000000D+01 Atom C1 Shell 6 S 1 bf 6 - 6 0.117825528522 1.105868501355 0.000000000000 0.1019000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 4 bf 7 - 9 0.117825528522 1.105868501355 0.000000000000 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 0.117825528522 1.105868501355 0.000000000000 0.1085000000D+01 0.1000000000D+01 Atom C1 Shell 9 P 1 bf 13 - 15 0.117825528522 1.105868501355 0.000000000000 0.4496000000D+00 0.1000000000D+01 Atom C1 Shell 10 P 1 bf 16 - 18 0.117825528522 1.105868501355 0.000000000000 0.1876000000D+00 0.1000000000D+01 Atom C1 Shell 11 P 1 bf 19 - 21 0.117825528522 1.105868501355 0.000000000000 0.7606000000D-01 0.1000000000D+01 Atom C1 Shell 12 D 1 bf 22 - 26 0.117825528522 1.105868501355 0.000000000000 0.3134000000D+01 0.1000000000D+01 Atom C1 Shell 13 D 1 bf 27 - 31 0.117825528522 1.105868501355 0.000000000000 0.1233000000D+01 0.1000000000D+01 Atom C1 Shell 14 D 1 bf 32 - 36 0.117825528522 1.105868501355 0.000000000000 0.4850000000D+00 0.1000000000D+01 Atom C1 Shell 15 D 1 bf 37 - 41 0.117825528522 1.105868501355 0.000000000000 0.1910000000D+00 0.1000000000D+01 Atom C1 Shell 16 F 1 bf 42 - 48 0.117825528522 1.105868501355 0.000000000000 0.2006000000D+01 0.1000000000D+01 Atom C1 Shell 17 F 1 bf 49 - 55 0.117825528522 1.105868501355 0.000000000000 0.8380000000D+00 0.1000000000D+01 Atom C1 Shell 18 F 1 bf 56 - 62 0.117825528522 1.105868501355 0.000000000000 0.3500000000D+00 0.1000000000D+01 Atom C1 Shell 19 G 1 bf 63 - 71 0.117825528522 1.105868501355 0.000000000000 0.1753000000D+01 0.1000000000D+01 Atom C1 Shell 20 G 1 bf 72 - 80 0.117825528522 1.105868501355 0.000000000000 0.6780000000D+00 0.1000000000D+01 Atom C1 Shell 21 H 1 bf 81 - 91 0.117825528522 1.105868501355 0.000000000000 0.1259000000D+01 0.1000000000D+01 Atom O2 Shell 22 S 9 bf 92 - 92 0.117825528522 -1.116847539523 0.000000000000 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 0.117825528522 -1.116847539523 0.000000000000 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 0.117825528522 -1.116847539523 0.000000000000 0.2776000000D+01 0.1000000000D+01 Atom O2 Shell 25 S 1 bf 95 - 95 0.117825528522 -1.116847539523 0.000000000000 0.1138000000D+01 0.1000000000D+01 Atom O2 Shell 26 S 1 bf 96 - 96 0.117825528522 -1.116847539523 0.000000000000 0.4600000000D+00 0.1000000000D+01 Atom O2 Shell 27 S 1 bf 97 - 97 0.117825528522 -1.116847539523 0.000000000000 0.1829000000D+00 0.1000000000D+01 Atom O2 Shell 28 P 4 bf 98 - 100 0.117825528522 -1.116847539523 0.000000000000 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 0.117825528522 -1.116847539523 0.000000000000 0.2094000000D+01 0.1000000000D+01 Atom O2 Shell 30 P 1 bf 104 - 106 0.117825528522 -1.116847539523 0.000000000000 0.8471000000D+00 0.1000000000D+01 Atom O2 Shell 31 P 1 bf 107 - 109 0.117825528522 -1.116847539523 0.000000000000 0.3368000000D+00 0.1000000000D+01 Atom O2 Shell 32 P 1 bf 110 - 112 0.117825528522 -1.116847539523 0.000000000000 0.1285000000D+00 0.1000000000D+01 Atom O2 Shell 33 D 1 bf 113 - 117 0.117825528522 -1.116847539523 0.000000000000 0.5879000000D+01 0.1000000000D+01 Atom O2 Shell 34 D 1 bf 118 - 122 0.117825528522 -1.116847539523 0.000000000000 0.2307000000D+01 0.1000000000D+01 Atom O2 Shell 35 D 1 bf 123 - 127 0.117825528522 -1.116847539523 0.000000000000 0.9050000000D+00 0.1000000000D+01 Atom O2 Shell 36 D 1 bf 128 - 132 0.117825528522 -1.116847539523 0.000000000000 0.3550000000D+00 0.1000000000D+01 Atom O2 Shell 37 F 1 bf 133 - 139 0.117825528522 -1.116847539523 0.000000000000 0.4016000000D+01 0.1000000000D+01 Atom O2 Shell 38 F 1 bf 140 - 146 0.117825528522 -1.116847539523 0.000000000000 0.1554000000D+01 0.1000000000D+01 Atom O2 Shell 39 F 1 bf 147 - 153 0.117825528522 -1.116847539523 0.000000000000 0.6010000000D+00 0.1000000000D+01 Atom O2 Shell 40 G 1 bf 154 - 162 0.117825528522 -1.116847539523 0.000000000000 0.3350000000D+01 0.1000000000D+01 Atom O2 Shell 41 G 1 bf 163 - 171 0.117825528522 -1.116847539523 0.000000000000 0.1189000000D+01 0.1000000000D+01 Atom O2 Shell 42 H 1 bf 172 - 182 0.117825528522 -1.116847539523 0.000000000000 0.2319000000D+01 0.1000000000D+01 Atom H3 Shell 43 S 4 bf 183 - 183 -1.649557399306 2.299569308049 0.000000000000 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 -1.649557399306 2.299569308049 0.000000000000 0.1283000000D+01 0.1000000000D+01 Atom H3 Shell 45 S 1 bf 185 - 185 -1.649557399306 2.299569308049 0.000000000000 0.4655000000D+00 0.1000000000D+01 Atom H3 Shell 46 S 1 bf 186 - 186 -1.649557399306 2.299569308049 0.000000000000 0.1811000000D+00 0.1000000000D+01 Atom H3 Shell 47 S 1 bf 187 - 187 -1.649557399306 2.299569308049 0.000000000000 0.7279000000D-01 0.1000000000D+01 Atom H3 Shell 48 P 1 bf 188 - 190 -1.649557399306 2.299569308049 0.000000000000 0.4516000000D+01 0.1000000000D+01 Atom H3 Shell 49 P 1 bf 191 - 193 -1.649557399306 2.299569308049 0.000000000000 0.1712000000D+01 0.1000000000D+01 Atom H3 Shell 50 P 1 bf 194 - 196 -1.649557399306 2.299569308049 0.000000000000 0.6490000000D+00 0.1000000000D+01 Atom H3 Shell 51 P 1 bf 197 - 199 -1.649557399306 2.299569308049 0.000000000000 0.2460000000D+00 0.1000000000D+01 Atom H3 Shell 52 D 1 bf 200 - 204 -1.649557399306 2.299569308049 0.000000000000 0.2950000000D+01 0.1000000000D+01 Atom H3 Shell 53 D 1 bf 205 - 209 -1.649557399306 2.299569308049 0.000000000000 0.1206000000D+01 0.1000000000D+01 Atom H3 Shell 54 D 1 bf 210 - 214 -1.649557399306 2.299569308049 0.000000000000 0.4930000000D+00 0.1000000000D+01 Atom H3 Shell 55 F 1 bf 215 - 221 -1.649557399306 2.299569308049 0.000000000000 0.2506000000D+01 0.1000000000D+01 Atom H3 Shell 56 F 1 bf 222 - 228 -1.649557399306 2.299569308049 0.000000000000 0.8750000000D+00 0.1000000000D+01 Atom H3 Shell 57 G 1 bf 229 - 237 -1.649557399306 2.299569308049 0.000000000000 0.2358000000D+01 0.1000000000D+01 There are 206 symmetry adapted cartesian basis functions of A' symmetry. There are 116 symmetry adapted cartesian basis functions of A" symmetry. There are 147 symmetry adapted basis functions of A' symmetry. There are 90 symmetry adapted basis functions of A" symmetry. 237 basis functions, 371 primitive gaussians, 322 cartesian basis functions 8 alpha electrons 7 beta electrons nuclear repulsion energy 26.4883024281 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= 3 NActive= 3 NUniq= 3 SFac= 1.00D+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 Thu Apr 4 01:45:54 2019, MaxMem= 13421772800 cpu: 1.0 (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. NBasis= 237 RedAO= T EigKep= 6.25D-05 NBF= 147 90 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 147 90 Leave Link 302 at Thu Apr 4 01:45:55 2019, MaxMem= 13421772800 cpu: 7.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 01:45:55 2019, MaxMem= 13421772800 cpu: 1.0 (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= -113.312475134344 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 2-A'. Leave Link 401 at Thu Apr 4 01:45:55 2019, MaxMem= 13421772800 cpu: 13.2 (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=599277095. IVT= 339623 IEndB= 339623 NGot= 13421772800 MDV= 13022121859 LenX= 13022121859 LenY= 13022017734 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= 28203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -113.241549525663 DIIS: error= 3.23D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -113.241549525663 IErMin= 1 ErrMin= 3.23D-02 ErrMax= 3.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-01 BMatP= 2.11D-01 IDIUse=3 WtCom= 6.77D-01 WtEn= 3.23D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.190 Goal= None Shift= 0.000 GapD= 0.190 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.28D-03 MaxDP=1.21D-01 OVMax= 8.76D-02 Cycle 2 Pass 1 IDiag 1: E= -113.267763405468 Delta-E= -0.026213879804 Rises=F Damp=T DIIS: error= 1.48D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -113.267763405468 IErMin= 2 ErrMin= 1.48D-02 ErrMax= 1.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-02 BMatP= 2.11D-01 IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01 Coeff-Com: -0.678D+00 0.168D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.578D+00 0.158D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=2.16D-03 MaxDP=2.43D-01 DE=-2.62D-02 OVMax= 9.13D-02 Cycle 3 Pass 1 IDiag 1: E= -113.289003916005 Delta-E= -0.021240510537 Rises=F Damp=F DIIS: error= 1.30D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -113.289003916005 IErMin= 3 ErrMin= 1.30D-02 ErrMax= 1.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-02 BMatP= 4.99D-02 IDIUse=3 WtCom= 8.70D-01 WtEn= 1.30D-01 Coeff-Com: -0.420D+00 0.787D+00 0.633D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.365D+00 0.685D+00 0.680D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=9.25D-04 MaxDP=9.97D-02 DE=-2.12D-02 OVMax= 5.20D-02 Cycle 4 Pass 1 IDiag 1: E= -113.296956602892 Delta-E= -0.007952686887 Rises=F Damp=F DIIS: error= 1.72D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -113.296956602892 IErMin= 4 ErrMin= 1.72D-03 ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-04 BMatP= 1.17D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 Coeff-Com: -0.782D-01 0.138D+00 0.173D+00 0.768D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.768D-01 0.135D+00 0.170D+00 0.772D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=3.46D-04 MaxDP=3.57D-02 DE=-7.95D-03 OVMax= 1.15D-02 Cycle 5 Pass 1 IDiag 1: E= -113.297393553064 Delta-E= -0.000436950172 Rises=F Damp=F DIIS: error= 1.26D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -113.297393553064 IErMin= 5 ErrMin= 1.26D-03 ErrMax= 1.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-05 BMatP= 2.40D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 Coeff-Com: 0.493D-01-0.885D-01-0.152D+00 0.282D-01 0.116D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.487D-01-0.873D-01-0.150D+00 0.279D-01 0.116D+01 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.73D-04 MaxDP=2.17D-02 DE=-4.37D-04 OVMax= 7.87D-03 Cycle 6 Pass 1 IDiag 1: E= -113.297573125166 Delta-E= -0.000179572103 Rises=F Damp=F DIIS: error= 6.35D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -113.297573125166 IErMin= 6 ErrMin= 6.35D-04 ErrMax= 6.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 9.14D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.35D-03 Coeff-Com: 0.945D-02-0.165D-01-0.363D-01 0.482D-01-0.432D-01 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.939D-02-0.164D-01-0.360D-01 0.479D-01-0.429D-01 0.104D+01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=8.01D-05 MaxDP=8.19D-03 DE=-1.80D-04 OVMax= 2.77D-03 Cycle 7 Pass 1 IDiag 1: E= -113.297619674960 Delta-E= -0.000046549794 Rises=F Damp=F DIIS: error= 4.94D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -113.297619674960 IErMin= 7 ErrMin= 4.94D-04 ErrMax= 4.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-06 BMatP= 1.36D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.94D-03 Coeff-Com: 0.353D-02-0.600D-02-0.135D-01 0.359D-01-0.136D+00 0.164D-02 Coeff-Com: 0.111D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.351D-02-0.597D-02-0.134D-01 0.357D-01-0.136D+00 0.164D-02 Coeff: 0.111D+01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=5.21D-05 MaxDP=6.42D-03 DE=-4.65D-05 OVMax= 1.93D-03 Cycle 8 Pass 1 IDiag 1: E= -113.297644516676 Delta-E= -0.000024841716 Rises=F Damp=F DIIS: error= 2.86D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -113.297644516676 IErMin= 8 ErrMin= 2.86D-04 ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 6.47D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: 0.619D-02-0.111D-01-0.143D-01-0.159D-01 0.132D+00-0.333D+00 Coeff-Com: -0.610D+00 0.185D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.618D-02-0.110D-01-0.143D-01-0.159D-01 0.131D+00-0.332D+00 Coeff: -0.609D+00 0.184D+01 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=3.07D-03 DE=-2.48D-05 OVMax= 2.18D-03 Cycle 9 Pass 1 IDiag 1: E= -113.297657031848 Delta-E= -0.000012515172 Rises=F Damp=F DIIS: error= 6.03D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -113.297657031848 IErMin= 9 ErrMin= 6.03D-05 ErrMax= 6.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-03 0.574D-03 0.257D-02-0.889D-03 0.459D-01 0.864D-01 Coeff-Com: -0.350D+00-0.345D-01 0.125D+01 Coeff: -0.398D-03 0.574D-03 0.257D-02-0.889D-03 0.459D-01 0.864D-01 Coeff: -0.350D+00-0.345D-01 0.125D+01 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=1.54D-03 DE=-1.25D-05 OVMax= 6.32D-04 Cycle 10 Pass 1 IDiag 1: E= -113.297657861324 Delta-E= -0.000000829475 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -113.297657861324 IErMin=10 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-09 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-03 0.568D-03 0.322D-03-0.177D-04-0.164D-01 0.248D-01 Coeff-Com: 0.121D+00-0.226D+00-0.193D+00 0.129D+01 Coeff: -0.317D-03 0.568D-03 0.322D-03-0.177D-04-0.164D-01 0.248D-01 Coeff: 0.121D+00-0.226D+00-0.193D+00 0.129D+01 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=3.20D-06 MaxDP=3.14D-04 DE=-8.29D-07 OVMax= 2.18D-04 Cycle 11 Pass 1 IDiag 1: E= -113.297657909763 Delta-E= -0.000000048439 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -113.297657909763 IErMin=11 ErrMin= 2.73D-06 ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 9.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-04 0.464D-04 0.979D-05-0.563D-03-0.223D-02-0.468D-02 Coeff-Com: 0.149D-01 0.198D-01-0.545D-01-0.137D+00 0.116D+01 Coeff: -0.211D-04 0.464D-04 0.979D-05-0.563D-03-0.223D-02-0.468D-02 Coeff: 0.149D-01 0.198D-01-0.545D-01-0.137D+00 0.116D+01 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=6.00D-07 MaxDP=6.97D-05 DE=-4.84D-08 OVMax= 3.36D-05 Cycle 12 Pass 1 IDiag 1: E= -113.297657911433 Delta-E= -0.000000001670 Rises=F Damp=F DIIS: error= 7.24D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -113.297657911433 IErMin=12 ErrMin= 7.24D-07 ErrMax= 7.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-11 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-04 0.443D-04 0.149D-03 0.511D-04 0.274D-03-0.876D-03 Coeff-Com: -0.667D-02 0.983D-02 0.175D-01-0.830D-01-0.727D-01 0.114D+01 Coeff: -0.250D-04 0.443D-04 0.149D-03 0.511D-04 0.274D-03-0.876D-03 Coeff: -0.667D-02 0.983D-02 0.175D-01-0.830D-01-0.727D-01 0.114D+01 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=2.17D-05 DE=-1.67D-09 OVMax= 5.49D-06 Cycle 13 Pass 1 IDiag 1: E= -113.297657911523 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -113.297657911523 IErMin=13 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-12 BMatP= 6.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.837D-05 0.148D-04 0.205D-04-0.109D-04-0.234D-04 0.238D-03 Coeff-Com: 0.460D-03-0.223D-02 0.217D-02 0.114D-01-0.565D-01-0.513D-01 Coeff-Com: 0.110D+01 Coeff: -0.837D-05 0.148D-04 0.205D-04-0.109D-04-0.234D-04 0.238D-03 Coeff: 0.460D-03-0.223D-02 0.217D-02 0.114D-01-0.565D-01-0.513D-01 Coeff: 0.110D+01 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=1.38D-05 DE=-9.00D-11 OVMax= 2.41D-06 Cycle 14 Pass 1 IDiag 1: E= -113.297657911533 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 7.67D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -113.297657911533 IErMin=14 ErrMin= 7.67D-08 ErrMax= 7.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-13 BMatP= 5.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-06 0.118D-05-0.486D-05-0.151D-04-0.202D-04 0.515D-04 Coeff-Com: 0.564D-03-0.748D-03-0.849D-03 0.610D-02-0.100D-02-0.780D-01 Coeff-Com: 0.647D-01 0.101D+01 Coeff: -0.620D-06 0.118D-05-0.486D-05-0.151D-04-0.202D-04 0.515D-04 Coeff: 0.564D-03-0.748D-03-0.849D-03 0.610D-02-0.100D-02-0.780D-01 Coeff: 0.647D-01 0.101D+01 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=6.10D-08 MaxDP=5.99D-06 DE=-1.07D-11 OVMax= 7.80D-07 Cycle 15 Pass 1 IDiag 1: E= -113.297657911534 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -113.297657911534 IErMin=15 ErrMin= 1.39D-08 ErrMax= 1.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-14 BMatP= 4.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.512D-06-0.931D-06-0.301D-06-0.626D-06 0.556D-05-0.469D-04 Coeff-Com: -0.502D-04 0.239D-03-0.140D-03-0.110D-02 0.422D-02 0.774D-02 Coeff-Com: -0.856D-01-0.574D-01 0.113D+01 Coeff: 0.512D-06-0.931D-06-0.301D-06-0.626D-06 0.556D-05-0.469D-04 Coeff: -0.502D-04 0.239D-03-0.140D-03-0.110D-02 0.422D-02 0.774D-02 Coeff: -0.856D-01-0.574D-01 0.113D+01 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=9.02D-09 MaxDP=8.15D-07 DE=-8.24D-13 OVMax= 1.28D-07 SCF Done: E(ROHF) = -113.297657912 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0014 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.131353362933D+02 PE=-3.201483250408D+02 EE= 6.722702840792D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Thu Apr 4 01:46:17 2019, MaxMem= 13421772800 cpu: 510.8 (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 = 0.5000 = 0.7500 S= 0.5000 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 2.09D-04 Largest core mixing into a valence orbital is 3.00D-05 Largest valence mixing into a core orbital is 2.26D-04 Largest core mixing into a valence orbital is 3.34D-05 Range of M.O.s used for correlation: 3 237 NBasis= 237 NAE= 8 NBE= 7 NFC= 2 NFV= 0 NROrb= 235 NOA= 6 NOB= 5 NVA= 229 NVB= 230 **** Warning!!: The largest alpha MO coefficient is 0.30400968D+02 **** Warning!!: The largest beta MO coefficient is 0.29530792D+02 Singles contribution to E2= -0.3235061634D-02 Leave Link 801 at Thu Apr 4 01:46:25 2019, MaxMem= 13421772800 cpu: 198.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 6 LenV= 13419900395 LASXX= 19230185 LTotXX= 19230185 LenRXX= 19230185 LTotAB= 19516900 MaxLAS= 73324230 LenRXY= 73324230 NonZer= 75446280 LenScr= 113377280 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 205931695 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 6. (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= 2 MOrb= 5 LenV= 13419900395 LASXX= 16051378 LTotXX= 16051378 LenRXX= 61103525 LTotAB= 15455460 MaxLAS= 61103525 LenRXY= 15455460 NonZer= 62871900 LenScr= 94502912 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 171061897 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 5. (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 = 0.1376883253D-01 E2= -0.5139038786D-01 alpha-beta T2 = 0.8150347369D-01 E2= -0.3100516036D+00 beta-beta T2 = 0.1505461192D-01 E2= -0.4817621084D-01 ANorm= 0.1054740024D+01 E2 = -0.4128532639D+00 EUMP2 = -0.11371051117544D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.11329765791D+03 E(PMP2)= -0.11371051118D+03 Leave Link 804 at Thu Apr 4 01:48:10 2019, MaxMem= 13421772800 cpu: 2517.1 (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=598939238. 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= 28203 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= 86 NAB= 30 NAA= 15 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. MP4(R+Q)= 0.18607661D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 8.6551297D-02 conv= 1.00D-05. RLE energy= -0.4032624112 E3= 0.78489310D-02 EROMP3= -0.11370266224D+03 E4(SDQ)= -0.81917762D-02 ROMP4(SDQ)= -0.11371085402D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.40303077 E(Corr)= -113.70068868 NORM(A)= 0.10512150D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.9889944D-01 conv= 1.00D-05. RLE energy= -0.4011583465 DE(Corr)= -0.39497182 E(CORR)= -113.69262973 Delta= 8.06D-03 NORM(A)= 0.10508118D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.9365779D-01 conv= 1.00D-05. RLE energy= -0.4059896827 DE(Corr)= -0.39898048 E(CORR)= -113.69663839 Delta=-4.01D-03 NORM(A)= 0.10536169D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.2699814D-01 conv= 1.00D-05. RLE energy= -0.4126670458 DE(Corr)= -0.40158857 E(CORR)= -113.69924648 Delta=-2.61D-03 NORM(A)= 0.10677050D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.0479827D-01 conv= 1.00D-05. RLE energy= -0.4112650558 DE(Corr)= -0.41499988 E(CORR)= -113.71265780 Delta=-1.34D-02 NORM(A)= 0.10638261D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 9.6483426D-03 conv= 1.00D-05. RLE energy= -0.4113682809 DE(Corr)= -0.41108328 E(CORR)= -113.70874119 Delta= 3.92D-03 NORM(A)= 0.10646289D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.8144924D-03 conv= 1.00D-05. RLE energy= -0.4113323931 DE(Corr)= -0.41133812 E(CORR)= -113.70899603 Delta=-2.55D-04 NORM(A)= 0.10647718D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.2429930D-03 conv= 1.00D-05. RLE energy= -0.4113575259 DE(Corr)= -0.41136836 E(CORR)= -113.70902627 Delta=-3.02D-05 NORM(A)= 0.10647825D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 9.8428018D-04 conv= 1.00D-05. RLE energy= -0.4113557026 DE(Corr)= -0.41134447 E(CORR)= -113.70900238 Delta= 2.39D-05 NORM(A)= 0.10647948D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.8347774D-04 conv= 1.00D-05. RLE energy= -0.4113514431 DE(Corr)= -0.41135436 E(CORR)= -113.70901227 Delta=-9.89D-06 NORM(A)= 0.10647883D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.8175904D-04 conv= 1.00D-05. RLE energy= -0.4113542080 DE(Corr)= -0.41135278 E(CORR)= -113.70901069 Delta= 1.58D-06 NORM(A)= 0.10647912D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 6.7297653D-05 conv= 1.00D-05. RLE energy= -0.4113541519 DE(Corr)= -0.41135400 E(CORR)= -113.70901191 Delta=-1.22D-06 NORM(A)= 0.10647921D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.0446031D-05 conv= 1.00D-05. RLE energy= -0.4113545388 DE(Corr)= -0.41135431 E(CORR)= -113.70901222 Delta=-3.12D-07 NORM(A)= 0.10647935D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.7823944D-05 conv= 1.00D-05. RLE energy= -0.4113547472 DE(Corr)= -0.41135463 E(CORR)= -113.70901254 Delta=-3.23D-07 NORM(A)= 0.10647941D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 8.9796421D-06 conv= 1.00D-05. RLE energy= -0.4113547163 DE(Corr)= -0.41135468 E(CORR)= -113.70901259 Delta=-4.82D-08 NORM(A)= 0.10647945D+01 CI/CC converged in 15 iterations to DelEn=-4.82D-08 Conv= 1.00D-07 ErrA1= 8.98D-06 Conv= 1.00D-05 Largest amplitude= 8.88D-02 Time for triples= 51652.02 seconds. T4(CCSD)= -0.21338440D-01 T5(CCSD)= 0.16459213D-02 CCSD(T)= -0.11372870511D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 02:32:05 2019, MaxMem= 13421772800 cpu: 61152.5 (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') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state is 2-A'. Alpha occ. eigenvalues -- -20.61430 -11.35987 -1.45864 -0.85624 -0.70825 Alpha occ. eigenvalues -- -0.64565 -0.58203 -0.38205 Alpha virt. eigenvalues -- 0.09217 0.09892 0.17151 0.18991 0.22879 Alpha virt. eigenvalues -- 0.27169 0.32963 0.39297 0.44059 0.44625 Alpha virt. eigenvalues -- 0.47038 0.51870 0.55271 0.63075 0.63330 Alpha virt. eigenvalues -- 0.71777 0.72776 0.78090 0.81835 0.84761 Alpha virt. eigenvalues -- 0.88073 0.90009 0.98913 1.04710 1.13904 Alpha virt. eigenvalues -- 1.18071 1.31297 1.32298 1.34307 1.40071 Alpha virt. eigenvalues -- 1.47482 1.48203 1.50475 1.53170 1.58727 Alpha virt. eigenvalues -- 1.59764 1.60415 1.65947 1.76997 1.79234 Alpha virt. eigenvalues -- 1.85663 1.90712 1.92265 1.96676 2.01099 Alpha virt. eigenvalues -- 2.01645 2.04663 2.10974 2.17086 2.33687 Alpha virt. eigenvalues -- 2.43294 2.54999 2.62189 2.71237 2.73524 Alpha virt. eigenvalues -- 2.80666 2.94295 2.96693 3.02588 3.08696 Alpha virt. eigenvalues -- 3.14178 3.14360 3.18868 3.24327 3.32603 Alpha virt. eigenvalues -- 3.42606 3.47951 3.55922 3.59498 3.70031 Alpha virt. eigenvalues -- 3.74374 3.75670 3.78514 3.84817 3.85279 Alpha virt. eigenvalues -- 3.85868 4.00328 4.04482 4.07214 4.21387 Alpha virt. eigenvalues -- 4.22409 4.30190 4.41618 4.43586 4.55797 Alpha virt. eigenvalues -- 4.57954 4.59833 4.64697 4.68107 4.71555 Alpha virt. eigenvalues -- 4.73537 4.87044 4.95556 5.02877 5.11705 Alpha virt. eigenvalues -- 5.12505 5.32954 5.41495 5.44525 5.48450 Alpha virt. eigenvalues -- 5.86636 5.89876 6.04669 6.05057 6.13055 Alpha virt. eigenvalues -- 6.32742 6.41124 6.52228 6.60968 6.94230 Alpha virt. eigenvalues -- 7.01314 7.06686 7.13609 7.15052 7.20044 Alpha virt. eigenvalues -- 7.27184 7.32969 7.38504 7.49875 7.51616 Alpha virt. eigenvalues -- 7.56034 7.66023 7.67098 7.78622 7.80549 Alpha virt. eigenvalues -- 7.88113 8.26780 8.42225 8.52557 8.60791 Alpha virt. eigenvalues -- 8.74732 8.81008 8.83856 8.92390 8.98751 Alpha virt. eigenvalues -- 9.05120 9.30382 9.34109 9.50082 9.54150 Alpha virt. eigenvalues -- 9.81712 9.81747 9.92945 9.95847 9.97674 Alpha virt. eigenvalues -- 10.04495 10.06848 10.07502 10.20373 10.29537 Alpha virt. eigenvalues -- 10.54253 10.73322 10.80471 10.81887 10.95783 Alpha virt. eigenvalues -- 11.05636 11.15504 11.16284 11.47625 11.50844 Alpha virt. eigenvalues -- 11.92783 12.09742 12.31618 12.66358 12.66498 Alpha virt. eigenvalues -- 12.71926 12.72021 13.00298 13.21142 13.29176 Alpha virt. eigenvalues -- 13.31891 13.43697 13.54302 13.60192 13.79554 Alpha virt. eigenvalues -- 13.81403 14.05541 14.11193 14.13828 14.16872 Alpha virt. eigenvalues -- 14.23630 14.23752 14.32223 14.47226 14.52131 Alpha virt. eigenvalues -- 14.69963 14.71330 14.93711 15.13184 15.18603 Alpha virt. eigenvalues -- 15.54298 15.81117 16.04369 16.11979 16.19855 Alpha virt. eigenvalues -- 16.27024 16.76039 16.82828 16.88771 17.26083 Alpha virt. eigenvalues -- 17.43640 17.62110 17.99653 18.24329 18.50117 Alpha virt. eigenvalues -- 18.50782 18.53898 18.82840 18.83699 19.04905 Alpha virt. eigenvalues -- 19.05942 19.31859 19.36214 19.45458 19.60022 Alpha virt. eigenvalues -- 19.61012 19.76425 19.88718 20.28898 21.19512 Alpha virt. eigenvalues -- 21.41780 22.20791 22.25941 22.44386 23.31739 Alpha virt. eigenvalues -- 23.44286 24.05424 39.74574 63.65471 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.61430 -11.35987 -1.45864 -0.85624 -0.70825 1 1 C 1S 0.00001 0.56566 -0.05837 -0.08119 -0.00704 2 2S 0.00009 -0.42054 0.09503 0.13726 0.01259 3 3S 0.00021 0.07852 -0.00923 -0.01628 0.00123 4 4S -0.00041 0.00274 0.14022 0.22588 0.01981 5 5S -0.00176 0.00142 0.12531 0.26595 -0.03337 6 6S -0.00021 0.00010 0.00835 0.02845 -0.06368 7 7PX 0.00000 -0.00045 -0.00144 -0.03198 0.03992 8 7PY -0.00005 -0.00031 -0.04121 0.01593 -0.06815 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00006 -0.00001 -0.00270 -0.05646 0.06979 11 8PY -0.00012 -0.00029 -0.07011 0.02667 -0.12142 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX 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0.00000 46 16F-2 0.00000 0.00000 0.00000 0.00000 47 16F+3 0.00024 0.00013 0.00011 0.00002 48 16F-3 0.00022 0.00011 0.00011 0.00001 49 17F 0 0.00105 0.00052 0.00052 0.00000 50 17F+1 0.00032 0.00016 0.00016 0.00000 51 17F-1 0.00063 0.00031 0.00031 0.00000 52 17F+2 0.00177 0.00089 0.00089 0.00000 53 17F-2 0.00000 0.00000 0.00000 0.00000 54 17F+3 0.00298 0.00168 0.00131 0.00037 55 17F-3 0.00111 0.00048 0.00064 -0.00016 56 18F 0 0.00161 0.00080 0.00080 0.00000 57 18F+1 0.00032 0.00018 0.00014 0.00004 58 18F-1 0.00038 0.00018 0.00020 -0.00003 59 18F+2 0.00331 0.00166 0.00166 0.00000 60 18F-2 0.00000 0.00000 0.00000 0.00000 61 18F+3 0.00398 0.00242 0.00156 0.00087 62 18F-3 0.00112 0.00030 0.00082 -0.00052 63 19G 0 0.00002 0.00001 0.00001 0.00000 64 19G+1 0.00000 0.00000 0.00000 0.00000 65 19G-1 0.00006 0.00003 0.00003 0.00000 66 19G+2 0.00004 0.00002 0.00002 0.00000 67 19G-2 0.00001 0.00001 0.00001 0.00000 68 19G+3 0.00000 0.00000 0.00000 0.00000 69 19G-3 0.00006 0.00003 0.00003 0.00000 70 19G+4 0.00009 0.00005 0.00005 0.00000 71 19G-4 0.00013 0.00007 0.00007 0.00000 72 20G 0 0.00001 0.00000 0.00001 -0.00001 73 20G+1 0.00000 0.00000 0.00000 0.00000 74 20G-1 0.00049 0.00024 0.00024 0.00000 75 20G+2 0.00008 0.00004 0.00004 0.00000 76 20G-2 -0.00001 -0.00003 0.00002 -0.00005 77 20G+3 0.00000 0.00000 0.00000 0.00000 78 20G-3 0.00061 0.00030 0.00030 0.00000 79 20G+4 0.00028 0.00013 0.00015 -0.00002 80 20G-4 0.00126 0.00062 0.00064 -0.00003 81 21H 0 0.00003 0.00001 0.00001 0.00000 82 21H+1 0.00001 0.00000 0.00000 0.00000 83 21H-1 0.00002 0.00001 0.00001 0.00000 84 21H+2 0.00004 0.00002 0.00002 0.00000 85 21H-2 0.00000 0.00000 0.00000 0.00000 86 21H+3 0.00001 0.00001 0.00001 0.00000 87 21H-3 0.00002 0.00001 0.00001 0.00000 88 21H+4 0.00003 0.00002 0.00002 0.00000 89 21H-4 0.00000 0.00000 0.00000 0.00000 90 21H+5 0.00008 0.00004 0.00004 -0.00001 91 21H-5 0.00005 0.00003 0.00003 0.00000 92 2 O 1S 1.12315 0.56160 0.56155 0.00005 93 2S 0.78347 0.39170 0.39176 -0.00006 94 3S 0.09546 0.04774 0.04772 0.00003 95 4S 0.56966 0.28521 0.28445 0.00076 96 5S 0.92495 0.46260 0.46235 0.00024 97 6S 0.28687 0.13832 0.14855 -0.01022 98 7PX 0.11717 0.06642 0.05075 0.01567 99 7PY 0.10473 0.05294 0.05179 0.00116 100 7PZ 0.08787 0.04393 0.04393 0.00000 101 8PX 0.32790 0.18494 0.14297 0.04197 102 8PY 0.29966 0.15137 0.14829 0.00307 103 8PZ 0.25000 0.12500 0.12500 0.00000 104 9PX 0.58462 0.32434 0.26028 0.06405 105 9PY 0.55260 0.27848 0.27412 0.00435 106 9PZ 0.47113 0.23556 0.23556 0.00000 107 10PX 0.51033 0.27438 0.23595 0.03843 108 10PY 0.42735 0.21235 0.21500 -0.00265 109 10PZ 0.44093 0.22047 0.22047 0.00000 110 11PX 0.13146 0.06308 0.06838 -0.00531 111 11PY 0.06208 0.02721 0.03487 -0.00767 112 11PZ 0.13243 0.06621 0.06621 0.00000 113 12D 0 0.00003 0.00001 0.00001 0.00000 114 12D+1 0.00000 0.00000 0.00000 0.00000 115 12D-1 0.00005 0.00003 0.00003 0.00000 116 12D+2 0.00009 0.00004 0.00004 0.00000 117 12D-2 0.00004 0.00002 0.00002 0.00000 118 13D 0 0.00035 0.00018 0.00017 0.00000 119 13D+1 0.00000 0.00000 0.00000 0.00000 120 13D-1 0.00077 0.00039 0.00039 0.00000 121 13D+2 0.00112 0.00056 0.00056 0.00000 122 13D-2 0.00062 0.00033 0.00029 0.00004 123 14D 0 0.00250 0.00125 0.00125 0.00000 124 14D+1 0.00000 0.00000 0.00000 0.00000 125 14D-1 0.00689 0.00345 0.00345 0.00000 126 14D+2 0.00804 0.00399 0.00404 -0.00005 127 14D-2 0.00572 0.00319 0.00254 0.00065 128 15D 0 0.00086 0.00022 0.00064 -0.00043 129 15D+1 0.00001 0.00000 0.00000 0.00000 130 15D-1 0.00951 0.00475 0.00475 0.00000 131 15D+2 0.00419 0.00135 0.00283 -0.00148 132 15D-2 0.00400 0.00110 0.00291 -0.00181 133 16F 0 0.00000 0.00000 0.00000 0.00000 134 16F+1 0.00000 0.00000 0.00000 0.00000 135 16F-1 0.00000 0.00000 0.00000 0.00000 136 16F+2 0.00000 0.00000 0.00000 0.00000 137 16F-2 0.00000 0.00000 0.00000 0.00000 138 16F+3 0.00001 0.00000 0.00000 0.00000 139 16F-3 0.00001 0.00000 0.00000 0.00000 140 17F 0 0.00014 0.00007 0.00007 0.00000 141 17F+1 0.00002 0.00001 0.00001 0.00000 142 17F-1 0.00021 0.00011 0.00010 0.00001 143 17F+2 0.00031 0.00015 0.00015 0.00000 144 17F-2 0.00000 0.00000 0.00000 0.00000 145 17F+3 0.00042 0.00023 0.00019 0.00004 146 17F-3 0.00045 0.00023 0.00022 0.00000 147 18F 0 0.00043 0.00021 0.00021 0.00000 148 18F+1 0.00000 -0.00001 0.00001 -0.00002 149 18F-1 0.00020 0.00009 0.00011 -0.00002 150 18F+2 0.00109 0.00054 0.00054 0.00000 151 18F-2 0.00000 0.00000 0.00000 0.00000 152 18F+3 0.00100 0.00041 0.00059 -0.00019 153 18F-3 0.00050 0.00020 0.00030 -0.00009 154 19G 0 0.00000 0.00000 0.00000 0.00000 155 19G+1 0.00000 0.00000 0.00000 0.00000 156 19G-1 0.00000 0.00000 0.00000 0.00000 157 19G+2 0.00000 0.00000 0.00000 0.00000 158 19G-2 0.00000 0.00000 0.00000 0.00000 159 19G+3 0.00000 0.00000 0.00000 0.00000 160 19G-3 0.00000 0.00000 0.00000 0.00000 161 19G+4 0.00000 0.00000 0.00000 0.00000 162 19G-4 0.00000 0.00000 0.00000 0.00000 163 20G 0 0.00002 0.00001 0.00001 0.00000 164 20G+1 0.00000 0.00000 0.00000 0.00000 165 20G-1 0.00013 0.00007 0.00007 0.00000 166 20G+2 0.00005 0.00003 0.00002 0.00001 167 20G-2 0.00002 0.00001 0.00001 0.00000 168 20G+3 0.00000 0.00000 0.00000 0.00000 169 20G-3 0.00011 0.00006 0.00006 0.00000 170 20G+4 0.00010 0.00005 0.00005 0.00001 171 20G-4 0.00016 0.00008 0.00009 -0.00001 172 21H 0 0.00000 0.00000 0.00000 0.00000 173 21H+1 0.00000 0.00000 0.00000 0.00000 174 21H-1 0.00000 0.00000 0.00000 0.00000 175 21H+2 0.00000 0.00000 0.00000 0.00000 176 21H-2 0.00000 0.00000 0.00000 0.00000 177 21H+3 0.00000 0.00000 0.00000 0.00000 178 21H-3 0.00000 0.00000 0.00000 0.00000 179 21H+4 0.00000 0.00000 0.00000 0.00000 180 21H-4 0.00000 0.00000 0.00000 0.00000 181 21H+5 0.00001 0.00000 0.00000 0.00000 182 21H-5 0.00001 0.00000 0.00000 0.00000 183 3 H 1S 0.03352 0.01891 0.01461 0.00431 184 2S 0.13815 0.07728 0.06087 0.01641 185 3S 0.41056 0.23156 0.17901 0.05255 186 4S 0.34013 0.19657 0.14356 0.05302 187 5S 0.03178 0.01491 0.01687 -0.00196 188 6PX 0.00017 0.00009 0.00009 0.00000 189 6PY 0.00008 0.00005 0.00003 0.00001 190 6PZ 0.00001 0.00001 0.00001 0.00000 191 7PX 0.00157 0.00082 0.00075 0.00007 192 7PY 0.00068 0.00037 0.00031 0.00006 193 7PZ 0.00011 0.00006 0.00006 0.00000 194 8PX 0.01365 0.00546 0.00819 -0.00273 195 8PY 0.00695 0.00430 0.00265 0.00166 196 8PZ 0.00126 0.00063 0.00063 0.00000 197 9PX -0.00400 -0.01209 0.00809 -0.02017 198 9PY 0.00215 0.00156 0.00060 0.00096 199 9PZ 0.00222 0.00111 0.00111 0.00000 200 10D 0 0.00000 0.00000 0.00000 0.00000 201 10D+1 0.00000 0.00000 0.00000 0.00000 202 10D-1 0.00000 0.00000 0.00000 0.00000 203 10D+2 0.00002 0.00001 0.00001 0.00001 204 10D-2 0.00002 0.00001 0.00001 0.00000 205 11D 0 0.00023 0.00011 0.00012 -0.00001 206 11D+1 0.00005 0.00002 0.00002 0.00000 207 11D-1 0.00004 0.00002 0.00002 0.00000 208 11D+2 0.00035 0.00018 0.00018 0.00000 209 11D-2 0.00064 0.00037 0.00027 0.00010 210 12D 0 -0.00017 -0.00033 0.00016 -0.00049 211 12D+1 0.00019 0.00010 0.00010 0.00000 212 12D-1 0.00023 0.00011 0.00011 0.00000 213 12D+2 0.00018 -0.00045 0.00062 -0.00107 214 12D-2 0.00101 0.00061 0.00039 0.00022 215 13F 0 0.00000 0.00000 0.00000 0.00000 216 13F+1 0.00000 0.00000 0.00000 0.00000 217 13F-1 0.00000 0.00000 0.00000 0.00000 218 13F+2 0.00000 0.00000 0.00000 0.00000 219 13F-2 0.00000 0.00000 0.00000 0.00000 220 13F+3 0.00001 0.00001 0.00000 0.00000 221 13F-3 0.00001 0.00001 0.00001 0.00000 222 14F 0 0.00000 0.00000 0.00000 0.00000 223 14F+1 0.00002 0.00000 0.00002 -0.00003 224 14F-1 0.00000 0.00000 -0.00001 0.00001 225 14F+2 0.00000 0.00000 0.00000 0.00000 226 14F-2 0.00000 0.00000 0.00000 0.00000 227 14F+3 0.00003 0.00003 0.00000 0.00003 228 14F-3 0.00013 0.00005 0.00008 -0.00002 229 15G 0 0.00000 0.00000 0.00000 0.00000 230 15G+1 0.00000 0.00000 0.00000 0.00000 231 15G-1 0.00000 0.00000 0.00000 0.00000 232 15G+2 0.00000 0.00000 0.00000 0.00000 233 15G-2 0.00000 0.00000 0.00000 0.00000 234 15G+3 0.00000 0.00000 0.00000 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 Condensed to atoms (all electrons): 1 2 3 1 C 5.026008 0.545064 0.112871 2 O 0.545064 7.818486 -0.029507 3 H 0.112871 -0.029507 0.898653 Atomic-Atomic Spin Densities. 1 2 3 1 C 1.301897 -0.233617 -0.311752 2 O -0.233617 0.358519 0.015644 3 H -0.311752 0.015644 0.399034 Mulliken charges and spin densities: 1 2 1 C 0.316058 0.756528 2 O -0.334042 0.140545 3 H 0.017984 0.102927 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.334042 0.859455 2 O -0.334042 0.140545 Electronic spatial extent (au): = 50.5540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9106 Y= 2.0028 Z= 0.0000 Tot= 2.2001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2831 YY= -11.4454 ZZ= -10.9434 XY= -1.0637 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0591 YY= -0.2214 ZZ= 0.2806 XY= -1.0637 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3173 YYY= -1.7179 ZZZ= 0.0000 XYY= -1.7079 XXY= -0.3273 XXZ= 0.0000 XZZ= -0.1521 YZZ= -0.5739 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.4589 YYYY= -39.4332 ZZZZ= -9.7373 XXXY= 0.8884 XXXZ= 0.0000 YYYX= -0.0121 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.7192 XXZZ= -4.1771 YYZZ= -8.0876 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6510 N-N= 2.648830242808D+01 E-N=-3.201483249774D+02 KE= 1.131353362933D+02 Symmetry A' KE= 1.094164031604D+02 Symmetry A" KE= 3.718933132810D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.614295 29.204476 2 O -11.359866 16.033178 3 O -1.458638 2.771432 4 O -0.856242 1.831152 5 O -0.708251 2.016213 6 O -0.645652 1.859467 7 O -0.582031 2.024660 8 O -0.382052 1.654182 9 V 0.092169 0.972154 10 V 0.098924 0.269834 11 V 0.171515 0.348675 12 V 0.189910 0.348186 13 V 0.228792 0.796431 14 V 0.271694 0.438695 15 V 0.329628 0.534753 16 V 0.392975 0.818898 17 V 0.440587 0.925850 18 V 0.446248 0.988682 19 V 0.470385 0.624985 20 V 0.518701 0.884554 21 V 0.552715 0.844217 22 V 0.630750 0.854715 23 V 0.633298 0.891154 24 V 0.717771 0.817321 25 V 0.727761 1.320456 26 V 0.780903 1.375221 27 V 0.818350 1.245593 28 V 0.847609 1.565853 29 V 0.880727 1.261012 30 V 0.900093 1.292692 31 V 0.989125 2.596520 32 V 1.047097 1.678640 33 V 1.139035 1.311247 34 V 1.180708 1.488907 35 V 1.312975 1.683495 36 V 1.322983 1.699541 37 V 1.343073 1.934018 38 V 1.400713 1.554162 39 V 1.474822 1.884691 40 V 1.482029 1.820714 41 V 1.504753 1.874403 42 V 1.531696 1.799248 43 V 1.587273 1.958843 44 V 1.597642 1.836576 45 V 1.604148 1.970597 46 V 1.659475 2.937861 47 V 1.769968 2.430913 48 V 1.792342 2.906936 49 V 1.856626 2.674474 50 V 1.907121 2.317953 51 V 1.922650 2.142008 52 V 1.966758 2.899684 53 V 2.010988 2.556215 54 V 2.016449 2.418894 55 V 2.046626 2.226058 56 V 2.109738 2.730691 57 V 2.170857 3.159762 58 V 2.336868 2.896237 59 V 2.432940 2.801075 60 V 2.549991 2.826883 61 V 2.621891 3.504846 62 V 2.712374 3.647370 63 V 2.735244 3.824837 64 V 2.806664 3.445673 65 V 2.942947 3.608921 66 V 2.966930 3.556734 67 V 3.025877 3.677678 68 V 3.086958 3.725064 69 V 3.141781 3.541991 70 V 3.143598 3.985543 71 V 3.188679 3.812540 72 V 3.243271 3.652590 73 V 3.326032 4.296244 74 V 3.426061 3.679458 75 V 3.479510 4.077234 76 V 3.559222 4.212360 77 V 3.594977 4.143428 78 V 3.700312 4.215442 79 V 3.743742 4.153928 80 V 3.756697 4.444859 81 V 3.785145 4.115820 82 V 3.848174 4.216334 83 V 3.852786 4.309535 84 V 3.858682 4.355639 85 V 4.003284 5.025259 86 V 4.044822 4.766044 87 V 4.072141 5.048343 88 V 4.213869 5.164652 89 V 4.224087 4.701509 90 V 4.301898 5.145497 91 V 4.416175 5.546987 92 V 4.435855 5.306914 93 V 4.557972 5.568131 94 V 4.579543 5.669820 95 V 4.598327 6.022904 96 V 4.646970 6.351165 97 V 4.681070 5.917697 98 V 4.715550 5.923252 99 V 4.735367 5.611051 100 V 4.870437 5.668514 101 V 4.955564 5.185505 102 V 5.028767 5.430925 103 V 5.117054 6.160608 104 V 5.125054 5.731439 105 V 5.329536 6.352674 106 V 5.414949 6.269207 107 V 5.445246 5.817582 108 V 5.484503 7.517190 109 V 5.866361 7.930716 110 V 5.898756 6.749228 111 V 6.046688 7.085064 112 V 6.050571 6.484914 113 V 6.130551 6.756285 114 V 6.327424 7.766074 115 V 6.411236 7.054756 116 V 6.522280 7.204853 117 V 6.609679 7.145373 118 V 6.942300 8.022074 119 V 7.013139 7.917987 120 V 7.066861 7.914619 121 V 7.136092 8.091827 122 V 7.150521 8.122259 123 V 7.200441 8.394427 124 V 7.271840 8.238322 125 V 7.329692 8.005947 126 V 7.385042 8.627439 127 V 7.498748 8.145766 128 V 7.516157 8.403344 129 V 7.560342 8.335774 130 V 7.660230 8.476381 131 V 7.670976 9.761278 132 V 7.786216 9.274047 133 V 7.805485 8.411007 134 V 7.881131 8.448229 135 V 8.267796 9.360967 136 V 8.422254 10.164781 137 V 8.525574 10.792677 138 V 8.607912 11.239568 139 V 8.747317 13.315709 140 V 8.810083 12.320301 141 V 8.838563 10.607146 142 V 8.923904 10.573994 143 V 8.987512 9.790102 144 V 9.051204 10.088454 145 V 9.303823 10.349496 146 V 9.341089 11.136048 147 V 9.500824 10.542838 148 V 9.541497 10.940661 149 V 9.817122 11.755948 150 V 9.817468 12.666776 151 V 9.929455 11.157009 152 V 9.958473 11.108151 153 V 9.976744 11.455430 154 V 10.044950 11.165188 155 V 10.068480 11.422017 156 V 10.075021 11.362530 157 V 10.203733 11.951591 158 V 10.295372 12.150874 159 V 10.542531 11.975148 160 V 10.733224 11.945356 161 V 10.804714 13.631423 162 V 10.818866 12.594394 163 V 10.957830 12.535927 164 V 11.056364 13.155714 165 V 11.155043 12.616141 166 V 11.162836 13.280107 167 V 11.476251 13.457985 168 V 11.508436 16.239356 169 V 11.927835 14.947889 170 V 12.097418 14.727210 171 V 12.316180 15.060671 172 V 12.663578 13.132030 173 V 12.664981 13.085698 174 V 12.719264 13.221566 175 V 12.720209 13.228107 176 V 13.002977 17.801906 177 V 13.211417 14.081594 178 V 13.291760 13.860051 179 V 13.318911 15.107567 180 V 13.436965 15.028517 181 V 13.543022 14.898232 182 V 13.601921 14.522830 183 V 13.795537 14.527119 184 V 13.814033 14.564600 185 V 14.055413 14.720886 186 V 14.111926 15.207840 187 V 14.138283 15.021196 188 V 14.168717 15.410649 189 V 14.236303 15.076020 190 V 14.237517 15.098775 191 V 14.322230 15.269985 192 V 14.472255 15.346969 193 V 14.521311 17.054267 194 V 14.699630 15.452685 195 V 14.713302 16.123431 196 V 14.937107 17.741955 197 V 15.131840 16.408442 198 V 15.186025 16.065375 199 V 15.542983 16.549452 200 V 15.811175 17.774337 201 V 16.043686 21.293096 202 V 16.119788 19.150355 203 V 16.198549 18.411642 204 V 16.270241 22.355910 205 V 16.760386 21.788489 206 V 16.828277 21.904441 207 V 16.887709 19.371691 208 V 17.260833 18.486946 209 V 17.436403 19.027181 210 V 17.621103 18.977495 211 V 17.996531 20.035884 212 V 18.243289 25.719389 213 V 18.501170 20.553243 214 V 18.507822 20.508599 215 V 18.538975 21.048609 216 V 18.828400 20.894390 217 V 18.836993 20.988974 218 V 19.049050 22.326507 219 V 19.059419 22.282052 220 V 19.318586 21.462052 221 V 19.362137 21.503547 222 V 19.454582 21.762005 223 V 19.600220 22.003838 224 V 19.610121 22.065680 225 V 19.764252 22.992445 226 V 19.887176 22.977765 227 V 20.288980 22.691190 228 V 21.195117 25.009369 229 V 21.417799 25.177522 230 V 22.207915 28.500149 231 V 22.259411 28.522698 232 V 22.443862 28.023473 233 V 23.317395 29.418156 234 V 23.442862 29.512348 235 V 24.054241 30.907975 236 V 39.745737 77.972058 237 V 63.654706 131.838777 Total kinetic energy from orbitals= 1.147895181091D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.39380 442.70788 157.96917 147.67145 2 O(17) 0.02700 -16.36488 -5.83940 -5.45874 3 H(1) 0.05647 252.42570 90.07176 84.20015 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.499168 -0.120917 -0.378251 2 Atom 0.785868 -0.315566 -0.470302 3 Atom 0.026148 0.009295 -0.035443 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.456537 0.000000 0.000000 2 Atom 0.343936 0.000000 0.000000 3 Atom -0.036202 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3783 -50.758 -18.112 -16.931 0.0000 0.0000 1.0000 1 C(13) Bbb -0.3627 -48.676 -17.369 -16.237 -0.4681 0.8837 0.0000 Bcc 0.7410 99.434 35.480 33.167 0.8837 0.4681 0.0000 Baa -0.4703 34.031 12.143 11.351 0.0000 0.0000 1.0000 2 O(17) Bbb -0.4141 29.967 10.693 9.996 -0.2755 0.9613 0.0000 Bcc 0.8844 -63.998 -22.836 -21.347 0.9613 0.2755 0.0000 Baa -0.0354 -18.911 -6.748 -6.308 0.0000 0.0000 1.0000 3 H(1) Bbb -0.0194 -10.377 -3.703 -3.461 0.6218 0.7832 0.0000 Bcc 0.0549 29.287 10.450 9.769 0.7832 -0.6218 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 02:32:06 2019, MaxMem= 13421772800 cpu: 26.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\C1H1O1(2)\LOOS\04-Apr-201 9\0\\#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,2\C\O,1,1.17621067\H ,1,1.12859543,2,124.03532275\\Version=ES64L-G09RevD.01\State=2-A'\HF=- 113.2976579\MP2=-113.7105112\MP3=-113.7026622\PUHF=-113.2976579\PMP2-0 =-113.7105112\MP4SDQ=-113.710854\CCSD=-113.7090126\CCSD(T)=-113.728705 1\RMSD=9.023e-09\PG=CS [SG(C1H1O1)]\\@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 17 hours 53 minutes 57.7 seconds. File lengths (MBytes): RWF= 3364 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 02:32:06 2019.