Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/110087/Gau-29293.inp" -scrdir="/scratch/webmo-13362/110087/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29294. 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. 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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 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: EM64L-G09RevD.01 24-Apr-2013 22-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- H2O Water C2v NBO ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 0.96893 B2 0.96893 A1 103.67231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9689 estimate D2E/DX2 ! ! R2 R(1,3) 0.9689 estimate D2E/DX2 ! ! A1 A(2,1,3) 103.6723 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 0.968933 3 1 0 0.941477 0.000000 -0.229025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.968933 0.000000 3 H 0.968933 1.523642 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 0.119743 2 1 0 0.000000 0.761821 -0.478973 3 1 0 0.000000 -0.761821 -0.478973 --------------------------------------------------------------------- Rotational constants (GHZ): 787.6000444 432.0123648 278.9844996 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. 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. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0856147781 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 4.23D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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. Keep R1 ints in memory in symmetry-blocked form, NReq=898683. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -76.4089532558 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0078 ********************************************************************** 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 -- -19.13819 -0.99777 -0.51709 -0.37216 -0.29117 Alpha virt. eigenvalues -- 0.06254 0.14805 0.77244 0.86067 0.89079 Alpha virt. eigenvalues -- 0.89505 1.06575 1.19333 1.72921 1.74641 Alpha virt. eigenvalues -- 1.77986 2.28033 2.57678 3.55184 Condensed to atoms (all electrons): 1 2 3 1 O 8.289258 0.242524 0.242524 2 H 0.242524 0.393704 -0.023381 3 H 0.242524 -0.023381 0.393704 Mulliken charges: 1 1 O -0.774307 2 H 0.387153 3 H 0.387153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.1892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0951 Tot= 2.0951 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2043 YY= -4.2854 ZZ= -5.9904 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3776 YY= 1.5413 ZZ= -0.1637 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2165 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3234 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2134 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2147 YYYY= -6.0623 ZZZZ= -6.2957 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1180 XXZZ= -1.9683 YYZZ= -1.7419 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.085614778123D+00 E-N=-1.987512463256D+02 KE= 7.581877159541D+01 Symmetry A1 KE= 6.765900903532D+01 Symmetry A2 KE= 9.285281431442D-35 Symmetry B1 KE= 4.599954540596D+00 Symmetry B2 KE= 3.559808019495D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000128089 0.000000000 0.000100665 2 1 0.000047342 0.000000000 -0.000192064 3 1 -0.000175431 0.000000000 0.000091398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192064 RMS 0.000107909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192064 RMS 0.000164612 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.53595 R2 0.00000 0.53595 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.53595 0.53595 RFO step: Lambda=-1.84619001D-07 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048682 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.45D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83102 -0.00019 0.00000 -0.00036 -0.00036 1.83066 R2 1.83102 -0.00019 0.00000 -0.00036 -0.00036 1.83066 A1 1.80942 -0.00009 0.00000 -0.00054 -0.00054 1.80888 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.000497 0.001800 YES RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-9.230950D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9689 -DE/DX = -0.0002 ! ! R2 R(1,3) 0.9689 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 103.6723 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 0.968933 3 1 0 0.941477 0.000000 -0.229025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.968933 0.000000 3 H 0.968933 1.523642 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 0.119743 2 1 0 0.000000 0.761821 -0.478973 3 1 0 0.000000 -0.761821 -0.478973 --------------------------------------------------------------------- Rotational constants (GHZ): 787.6000444 432.0123648 278.9844996 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 Variables: B1=0.96893348 B2=0.96893348 A1=103.6723084 1\1\GINC-COMPUTE-0-11\FOpt\RB3LYP\6-31G(d)\H2O1\BESSELMAN\22-Apr-2017\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\H2O Water C2v NBO\\0, 1\O,0.,0.,0.\H,0.,0.,0.968933478\H,0.941477268,0.,-0.2290254104\\Versi on=EM64L-G09RevD.01\State=1-A1\HF=-76.4089533\RMSD=6.206e-09\RMSF=1.07 9e-04\Dipole=0.648088,0.,0.5093331\Quadrupole=0.3622909,-1.0242131,0.6 619222,0.,-0.6158618,0.\PG=C02V [C2(O1),SGV(H2)]\\@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 12.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 11:29:48 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/110087/Gau-29294.chk" ----------------- H2O Water C2v NBO ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.,0.,0. H,0,0.,0.,0.968933478 H,0,0.941477268,0.,-0.2290254104 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9689 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9689 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 103.6723 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 0.968933 3 1 0 0.941477 0.000000 -0.229025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.968933 0.000000 3 H 0.968933 1.523642 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 0.119743 2 1 0 0.000000 0.761821 -0.478973 3 1 0 0.000000 -0.761821 -0.478973 --------------------------------------------------------------------- Rotational constants (GHZ): 787.6000444 432.0123648 278.9844996 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. 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. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0856147781 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 4.23D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/110087/Gau-29294.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Keep R1 ints in memory in symmetry-blocked form, NReq=898683. 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. SCF Done: E(RB3LYP) = -76.4089532558 A.U. after 1 cycles NFock= 1 Conv=0.24D-09 -V/T= 2.0078 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 19 NBasis= 19 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 19 NOA= 5 NOB= 5 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=877757. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 7.78D-16 1.11D-08 XBig12= 3.33D+00 1.28D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 7.78D-16 1.11D-08 XBig12= 3.39D-01 2.91D-01. 9 vectors produced by pass 2 Test12= 7.78D-16 1.11D-08 XBig12= 2.95D-03 2.76D-02. 9 vectors produced by pass 3 Test12= 7.78D-16 1.11D-08 XBig12= 2.73D-06 8.51D-04. 7 vectors produced by pass 4 Test12= 7.78D-16 1.11D-08 XBig12= 1.05D-09 1.64D-05. 2 vectors produced by pass 5 Test12= 7.78D-16 1.11D-08 XBig12= 2.76D-13 1.96D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 45 with 9 vectors. Isotropic polarizability for W= 0.000000 5.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -19.13819 -0.99777 -0.51709 -0.37216 -0.29117 Alpha virt. eigenvalues -- 0.06254 0.14805 0.77244 0.86067 0.89079 Alpha virt. eigenvalues -- 0.89505 1.06575 1.19333 1.72921 1.74641 Alpha virt. eigenvalues -- 1.77986 2.28033 2.57678 3.55184 Condensed to atoms (all electrons): 1 2 3 1 O 8.289258 0.242524 0.242524 2 H 0.242524 0.393704 -0.023381 3 H 0.242524 -0.023381 0.393704 Mulliken charges: 1 1 O -0.774307 2 H 0.387153 3 H 0.387153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 APT charges: 1 1 O -0.491100 2 H 0.245550 3 H 0.245550 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.1892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0951 Tot= 2.0951 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2043 YY= -4.2854 ZZ= -5.9904 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3776 YY= 1.5413 ZZ= -0.1637 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2165 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3234 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2134 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2147 YYYY= -6.0623 ZZZZ= -6.2957 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1180 XXZZ= -1.9683 YYZZ= -1.7419 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.085614778123D+00 E-N=-1.987512463028D+02 KE= 7.581877158481D+01 Symmetry A1 KE= 6.765900901760D+01 Symmetry A2 KE= 7.120291714401D-35 Symmetry B1 KE= 4.599954555871D+00 Symmetry B2 KE= 3.559808011340D+00 Exact polarizability: 2.830 0.000 7.400 0.000 0.000 5.424 Approx polarizability: 3.082 0.000 8.978 0.000 0.000 6.757 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0009 0.0015 0.0027 14.2811 29.8746 54.0159 Low frequencies --- 1713.2819 3724.7726 3846.9440 Diagonal vibrational polarizability: 0.0000000 0.0352498 0.6980330 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 A1 B2 Frequencies -- 1713.2819 3724.7726 3846.9439 Red. masses -- 1.0825 1.0453 1.0810 Frc consts -- 1.8721 8.5449 9.4258 IR Inten -- 75.7812 1.6856 19.3845 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.07 0.00 2 1 0.00 -0.43 -0.56 0.00 0.58 -0.40 0.00 -0.55 0.44 3 1 0.00 0.43 -0.56 0.00 -0.58 -0.40 0.00 -0.55 -0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2.29144 4.17752 6.46897 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 37.79880 20.73330 13.38913 Rotational constants (GHZ): 787.60004 432.01236 278.98450 Zero-point vibrational energy 55536.6 (Joules/Mol) 13.27357 (Kcal/Mol) Vibrational temperatures: 2465.03 5359.11 5534.89 (Kelvin) Zero-point correction= 0.021153 (Hartree/Particle) Thermal correction to Energy= 0.023987 Thermal correction to Enthalpy= 0.024932 Thermal correction to Gibbs Free Energy= 0.003485 Sum of electronic and zero-point Energies= -76.387800 Sum of electronic and thermal Energies= -76.384966 Sum of electronic and thermal Enthalpies= -76.384022 Sum of electronic and thermal Free Energies= -76.405468 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.052 5.997 45.138 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.525 Vibrational 13.275 0.035 0.005 Q Log10(Q) Ln(Q) Total Bot 0.249472D-01 -1.602978 -3.690994 Total V=0 0.133846D+09 8.126606 18.712201 Vib (Bot) 0.186435D-09 -9.729472 -22.402938 Vib (V=0) 0.100026D+01 0.000111 0.000257 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.445398D+02 1.648748 3.796382 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000128088 0.000000000 0.000100664 2 1 0.000047342 0.000000000 -0.000192063 3 1 -0.000175430 0.000000000 0.000091399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192063 RMS 0.000107909 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192063 RMS 0.000164611 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 0.51503 R2 -0.00856 0.51503 A1 0.03091 0.03091 0.17772 ITU= 0 Eigenvalues --- 0.17200 0.51219 0.52359 Angle between quadratic step and forces= 18.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039760 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83102 -0.00019 0.00000 -0.00036 -0.00036 1.83066 R2 1.83102 -0.00019 0.00000 -0.00036 -0.00036 1.83066 A1 1.80942 -0.00009 0.00000 -0.00036 -0.00036 1.80906 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.000391 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-8.433003D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9689 -DE/DX = -0.0002 ! ! R2 R(1,3) 0.9689 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 103.6723 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-11\Freq\RB3LYP\6-31G(d)\H2O1\BESSELMAN\22-Apr-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\H2O Water C2v NBO\\0,1\O,0.,0.,0.\H,0.,0.,0.968933478\H,0.941477268 ,0.,-0.2290254104\\Version=EM64L-G09RevD.01\State=1-A1\HF=-76.4089533\ RMSD=2.373e-10\RMSF=1.079e-04\ZeroPoint=0.0211528\Thermal=0.0239873\Di pole=0.648088,0.,0.5093331\DipoleDeriv=-0.3635639,0.,0.0362295,0.,-0.7 285464,0.,0.0362295,0.,-0.3811904,0.2872673,0.,-0.0605039,0.,0.3642732 ,0.,-0.0270467,0.,0.0851099,0.0762966,0.,0.0242744,0.,0.3642732,0.,-0. 0091828,0.,0.2960805\Polar=6.178514,0.,2.8298604,-0.9597606,0.,6.64546 01\PG=C02V [C2(O1),SGV(H2)]\NImag=0\\0.52682842,0.,0.00001382,-0.09470 091,0.,0.57290264,-0.04921053,0.,-0.03867899,0.05311418,0.,-0.00000691 ,0.,0.,0.00002047,0.02916477,0.,-0.50065500,-0.01682413,0.,0.51505844, -0.47761789,0.,0.13337989,-0.00390366,0.,-0.01234064,0.48152155,0.,-0. 00000691,0.,0.,-0.00001357,0.,0.,0.00002047,0.06553614,0.,-0.07224763, 0.05550311,0.,-0.01440344,-0.12103925,0.,0.08665107\\-0.00012809,0.,-0 .00010066,-0.00004734,0.,0.00019206,0.00017543,0.,-0.00009140\\\@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 20.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 11:29:50 2017.