Entering Gaussian System, Link 0=g09 Input=wat-sp.com Output=wat-sp.log Initial command: /share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107764/Gau-12054.inp -scrdir=/scratch/cmayne2/107764/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12065. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 A.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, 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, 2009. ****************************************** Gaussian 09: AM64L-G09RevA.01 8-May-2009 31-Aug-2015 ****************************************** %chk=wat-sp.chk %nproc=1 Will use up to 1 processors via shared memory. %mem=1GB ---------------------- # RHF/6-31G* SCF=Tight ---------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,116=1/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------ wat-sp ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O1 H2 1 0.9572 H3 1 0.9572 2 104.52 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.957200 3 1 0 0.926627 0.000000 -0.239987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.957200 0.000000 3 H 0.957200 1.513901 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 0.117176 2 1 0 0.000000 0.756950 -0.468706 3 1 0 0.000000 -0.756950 -0.468706 --------------------------------------------------------------------- Rotational constants (GHZ): 822.4826392 437.5899056 285.6264918 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1949648140 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 19 RedAO= T NBF= 10 1 3 5 NBsUse= 19 1.00D-06 NBFU= 10 1 3 5 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=857956. SCF Done: E(RHF) = -76.0105299762 A.U. after 10 cycles Convg = 0.4127D-08 -V/T = 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.56037 -1.34180 -0.70695 -0.57101 -0.49791 Alpha virt. eigenvalues -- 0.21075 0.30417 1.02267 1.13176 1.16779 Alpha virt. eigenvalues -- 1.17169 1.38087 1.43403 2.02014 2.03377 Alpha virt. eigenvalues -- 2.06780 2.62233 2.94733 3.97060 Condensed to atoms (all electrons): 1 2 3 1 O 8.335575 0.265387 0.265387 2 H 0.265387 0.320154 -0.018715 3 H 0.265387 -0.018715 0.320154 Mulliken atomic charges: 1 1 O -0.866349 2 H 0.433174 3 H 0.433174 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 18.9422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.2248 Tot= 2.2248 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2265 YY= -4.1308 ZZ= -5.9785 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4479 YY= 1.6478 ZZ= -0.1999 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4457 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3847 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3807 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2068 YYYY= -5.4663 ZZZZ= -6.0636 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0407 XXZZ= -1.9288 YYZZ= -1.5867 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.194964814020D+00 E-N=-1.988764411604D+02 KE= 7.582152800362D+01 Symmetry A1 KE= 6.774138068715D+01 Symmetry A2 KE= 6.005298651141D-35 Symmetry B1 KE= 4.554718000640D+00 Symmetry B2 KE= 3.525429315826D+00 1\1\GINC-COMPUTE-3-12\SP\RHF\6-31G(d)\H2O1\CMAYNE2\31-Aug-2015\0\\# RH F/6-31G* SCF=Tight\\wat-sp\\0,1\O\H,1,0.9572\H,1,0.9572,2,104.52\\Vers ion=AM64L-G09RevA.01\State=1-A1\HF=-76.01053\RMSD=4.127e-09\Dipole=0.6 921947,0.,0.5357612\Quadrupole=0.3660283,-1.0764602,0.7104319,0.,-0.66 48973,0.\PG=C02V [C2(O1),SGV(H2)]\\@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 1.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 31 15:08:40 2015.