Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350754/Gau-6217.inp" -scrdir="/scratch/webmo-13362/350754/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6218. 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 20-Mar-2019 ****************************************** ---------------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1,70=2201,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ----------- H2O - Water ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 0.97026 B2 0.97026 A1 103.193 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 0.970264 3 1 0 0.944656 0.000000 -0.221445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.970264 0.000000 3 H 0.970264 1.520706 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 0.120545 2 1 0 0.000000 0.760353 -0.482179 3 1 0 0.000000 -0.760353 -0.482179 --------------------------------------------------------------------- Rotational constants (GHZ): 777.1600916 433.6821320 278.3520750 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 9.0742993677 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 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 0.000000 0.000000 0.120545 2 H 2 1.4430 1.100 0.000000 0.760353 -0.482179 3 H 3 1.4430 1.100 0.000000 -0.760353 -0.482179 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 4.24D-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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=3068512. 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. Inv3: Mode=1 IEnd= 451632. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 286. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 258 119. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 7.98D-16 for 243 181. Error on total polarization charges = 0.00119 SCF Done: E(RHF) = -76.0179536411 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0033 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 Range of M.O.s used for correlation: 2 19 NBasis= 19 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14 Fully in-core method, ICMem= 6055468. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6207338407D-02 E2= -0.2394533557D-01 alpha-beta T2 = 0.3670507926D-01 E2= -0.1390814237D+00 beta-beta T2 = 0.6207338407D-02 E2= -0.2394533557D-01 ANorm= 0.1024265471D+01 E2 = -0.1869720948D+00 EUMP2 = -0.76204925735989D+02 ********************************************************************** 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 -- -20.56420 -1.33706 -0.69764 -0.57724 -0.50145 Alpha virt. eigenvalues -- 0.22199 0.31563 1.01037 1.12113 1.16103 Alpha virt. eigenvalues -- 1.16229 1.37332 1.44228 2.01381 2.03279 Alpha virt. eigenvalues -- 2.06223 2.60307 2.91927 3.95729 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -20.56420 -1.33706 -0.69764 -0.57724 -0.50145 1 1 O 1S 0.99465 -0.21058 0.00000 -0.07042 0.00000 2 2S 0.02112 0.47595 0.00000 0.15508 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.63683 4 2PY 0.00000 0.00000 0.50957 0.00000 0.00000 5 2PZ -0.00126 -0.08882 0.00000 0.55488 0.00000 6 3S 0.00408 0.45068 0.00000 0.31092 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.51459 8 3PY 0.00000 0.00000 0.32172 0.00000 0.00000 9 3PZ 0.00045 -0.04757 0.00000 0.41112 0.00000 10 4XX -0.00390 -0.00141 0.00000 0.01043 0.00000 11 4YY -0.00418 0.02554 0.00000 -0.00316 0.00000 12 4ZZ -0.00406 0.02083 0.00000 -0.04445 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03075 15 4YZ 0.00000 0.00000 -0.05061 0.00000 0.00000 16 2 H 1S 0.00034 0.12664 0.22458 -0.14175 0.00000 17 2S -0.00020 0.00050 0.10353 -0.07593 0.00000 18 3 H 1S 0.00034 0.12664 -0.22458 -0.14175 0.00000 19 2S -0.00020 0.00050 -0.10353 -0.07593 0.00000 6 7 8 9 10 (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 0.22199 0.31563 1.01037 1.12113 1.16103 1 1 O 1S -0.09961 0.00000 0.00000 -0.00847 0.00000 2 2S 0.07611 0.00000 0.00000 -0.95619 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.96458 4 2PY 0.00000 -0.33499 -0.07842 0.00000 0.00000 5 2PZ -0.21274 0.00000 0.00000 -0.54328 0.00000 6 3S 1.34912 0.00000 0.00000 1.79379 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.03463 8 3PY 0.00000 -0.81558 -0.62673 0.00000 0.00000 9 3PZ -0.51101 0.00000 0.00000 0.72465 0.00000 10 4XX -0.06223 0.00000 0.00000 -0.38312 0.00000 11 4YY -0.04887 0.00000 0.00000 -0.24399 0.00000 12 4ZZ -0.03611 0.00000 0.00000 -0.33249 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01168 15 4YZ 0.00000 0.01794 -0.19929 0.00000 0.00000 16 2 H 1S -0.06293 0.06176 0.83519 0.40738 0.00000 17 2S -1.02021 1.36308 -0.49818 -0.42772 0.00000 18 3 H 1S -0.06293 -0.06176 -0.83519 0.40738 0.00000 19 2S -1.02021 -1.36308 0.49818 -0.42772 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (A1)--V (A2)--V Eigenvalues -- 1.16229 1.37332 1.44228 2.01381 2.03279 1 1 O 1S 0.04864 0.00000 -0.08522 0.00678 0.00000 2 2S -0.07174 0.00000 -1.38568 0.07350 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -1.03373 0.00000 0.00000 0.00000 5 2PZ 0.67074 0.00000 0.51882 -0.00501 0.00000 6 3S -0.12886 0.00000 3.48540 -0.21115 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.52230 0.00000 0.00000 0.00000 9 3PZ -0.24413 0.00000 -1.19681 0.11922 0.00000 10 4XX -0.12694 0.00000 -0.25140 -0.33978 0.00000 11 4YY 0.20590 0.00000 -0.64043 -0.60543 0.00000 12 4ZZ 0.03483 0.00000 -0.40479 1.00444 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 1.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.01439 0.00000 0.00000 0.00000 16 2 H 1S 0.74779 0.10260 -0.33914 0.07100 0.00000 17 2S -0.45253 -0.90606 -0.75715 0.03317 0.00000 18 3 H 1S 0.74779 -0.10260 -0.33914 0.07100 0.00000 19 2S -0.45253 0.90606 -0.75715 0.03317 0.00000 16 17 18 19 (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.06223 2.60307 2.91927 3.95729 1 1 O 1S 0.00000 -0.05649 0.00000 -0.46452 2 2S 0.00000 -0.49813 0.00000 0.33480 3 2PX 0.00832 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.02980 0.00000 5 2PZ 0.00000 0.06200 0.00000 0.11616 6 3S 0.00000 1.54681 0.00000 3.59173 7 3PX 0.02792 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.82434 0.00000 9 3PZ 0.00000 -0.74151 0.00000 -0.32390 10 4XX 0.00000 -1.13896 0.00000 -1.56008 11 4YY 0.00000 0.71999 0.00000 -1.51679 12 4ZZ 0.00000 0.06774 0.00000 -1.53566 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.99946 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 1.26967 0.00000 16 2 H 1S 0.00000 -0.82335 0.92499 0.11892 17 2S 0.00000 -0.13703 -0.05337 -0.53474 18 3 H 1S 0.00000 -0.82335 -0.92499 0.11892 19 2S 0.00000 -0.13703 0.05337 -0.53474 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07724 2 2S -0.18029 0.50206 3 2PX 0.00000 0.00000 0.81111 4 2PY 0.00000 0.00000 0.00000 0.51932 5 2PZ -0.04325 0.08750 0.00000 0.00000 0.63156 6 3S -0.22549 0.52562 0.00000 0.00000 0.26497 7 3PX 0.00000 0.00000 0.65541 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.32788 0.00000 9 3PZ -0.03697 0.08225 0.00000 0.00000 0.46469 10 4XX -0.00864 0.00173 0.00000 0.00000 0.01184 11 4YY -0.01863 0.02315 0.00000 0.00000 -0.00804 12 4ZZ -0.01059 0.00587 0.00000 0.00000 -0.05302 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03916 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.05158 0.00000 16 2 H 1S -0.03270 0.07659 0.00000 0.22888 -0.17981 17 2S 0.01009 -0.02309 0.00000 0.10552 -0.08435 18 3 H 1S -0.03270 0.07659 0.00000 -0.22888 -0.17981 19 2S 0.01009 -0.02309 0.00000 -0.10552 -0.08435 6 7 8 9 10 6 3S 0.59961 7 3PX 0.00000 0.52960 8 3PY 0.00000 0.00000 0.20701 9 3PZ 0.21278 0.00000 0.00000 0.34256 10 4XX 0.00519 0.00000 0.00000 0.00871 0.00025 11 4YY 0.02102 0.00000 0.00000 -0.00503 -0.00011 12 4ZZ -0.00890 0.00000 0.00000 -0.03854 -0.00095 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03165 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.03256 0.00000 0.00000 16 2 H 1S 0.02600 0.00000 0.14451 -0.12860 -0.00332 17 2S -0.04677 0.00000 0.06662 -0.06248 -0.00158 18 3 H 1S 0.02600 0.00000 -0.14451 -0.12860 -0.00332 19 2S -0.04677 0.00000 -0.06662 -0.06248 -0.00158 11 12 13 14 15 11 4YY 0.00136 12 4ZZ 0.00138 0.00485 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00189 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00512 16 2 H 1S 0.00736 0.01788 0.00000 0.00000 -0.02273 17 2S 0.00051 0.00677 0.00000 0.00000 -0.01048 18 3 H 1S 0.00736 0.01788 0.00000 0.00000 0.02273 19 2S 0.00051 0.00677 0.00000 0.00000 0.01048 16 17 18 19 16 2 H 1S 0.17313 17 2S 0.06816 0.03297 18 3 H 1S -0.02861 -0.02485 0.17313 19 2S -0.02485 -0.00991 0.06816 0.03297 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07724 2 2S -0.04213 0.50206 3 2PX 0.00000 0.00000 0.81111 4 2PY 0.00000 0.00000 0.00000 0.51932 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63156 6 3S -0.03772 0.40138 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.32870 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.16444 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.23305 10 4XX -0.00029 0.00095 0.00000 0.00000 0.00000 11 4YY -0.00062 0.01266 0.00000 0.00000 0.00000 12 4ZZ -0.00036 0.00321 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00109 0.01840 0.00000 0.05025 0.03129 17 2S 0.00069 -0.00868 0.00000 0.01223 0.00775 18 3 H 1S -0.00109 0.01840 0.00000 0.05025 0.03129 19 2S 0.00069 -0.00868 0.00000 0.01223 0.00775 6 7 8 9 10 6 3S 0.59961 7 3PX 0.00000 0.52960 8 3PY 0.00000 0.00000 0.20701 9 3PZ 0.00000 0.00000 0.00000 0.34256 10 4XX 0.00363 0.00000 0.00000 0.00000 0.00025 11 4YY 0.01469 0.00000 0.00000 0.00000 -0.00004 12 4ZZ -0.00622 0.00000 0.00000 0.00000 -0.00032 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01093 0.00000 0.06585 0.04645 -0.00054 17 2S -0.03171 0.00000 0.02522 0.01875 -0.00063 18 3 H 1S 0.01093 0.00000 0.06585 0.04645 -0.00054 19 2S -0.03171 0.00000 0.02522 0.01875 -0.00063 11 12 13 14 15 11 4YY 0.00136 12 4ZZ 0.00046 0.00485 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00189 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00512 16 2 H 1S 0.00293 0.00555 0.00000 0.00000 0.00738 17 2S 0.00022 0.00287 0.00000 0.00000 0.00064 18 3 H 1S 0.00293 0.00555 0.00000 0.00000 0.00738 19 2S 0.00022 0.00287 0.00000 0.00000 0.00064 16 17 18 19 16 2 H 1S 0.17313 17 2S 0.04487 0.03297 18 3 H 1S -0.00145 -0.00553 0.17313 19 2S -0.00553 -0.00509 0.04487 0.03297 Gross orbital populations: 1 1 1 O 1S 1.99532 2 2S 0.89757 3 2PX 1.13981 4 2PY 0.80872 5 2PZ 0.94269 6 3S 0.93380 7 3PX 0.85830 8 3PY 0.55358 9 3PZ 0.70602 10 4XX 0.00185 11 4YY 0.03483 12 4ZZ 0.01846 13 4XY 0.00000 14 4XZ 0.00189 15 4YZ 0.02116 16 2 H 1S 0.44843 17 2S 0.09456 18 3 H 1S 0.44843 19 2S 0.09456 Condensed to atoms (all electrons): 1 2 3 1 O 8.384492 0.264760 0.264760 2 H 0.264760 0.295838 -0.017604 3 H 0.264760 -0.017604 0.295838 Mulliken charges: 1 1 O -0.914012 2 H 0.457006 3 H 0.457006 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.0126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.4676 Tot= 2.4676 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2638 YY= -4.0477 ZZ= -5.9156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5214 YY= 1.6947 ZZ= -0.1732 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6899 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4417 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5557 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2464 YYYY= -5.3086 ZZZZ= -6.0889 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0390 XXZZ= -1.9476 YYZZ= -1.5114 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.074299367678D+00 E-N=-1.986482194414D+02 KE= 7.576446877945D+01 Symmetry A1 KE= 6.770844875519D+01 Symmetry A2 KE= 5.916387801617D-35 Symmetry B1 KE= 4.528848358334D+00 Symmetry B2 KE= 3.527171665928D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.564198 29.145906 2 (A1)--O -1.337059 2.571823 3 (B2)--O -0.697644 1.763586 4 (A1)--O -0.577241 2.136496 5 (B1)--O -0.501454 2.264424 6 (A1)--V 0.221991 0.979136 7 (B2)--V 0.315628 1.015994 8 (B2)--V 1.010373 1.983099 9 (A1)--V 1.121130 2.525857 10 (B1)--V 1.161034 3.586720 11 (A1)--V 1.162286 3.356092 12 (B2)--V 1.373316 4.085643 13 (A1)--V 1.442281 2.579797 14 (A1)--V 2.013807 2.793532 15 (A2)--V 2.032790 2.800000 16 (B1)--V 2.062232 2.798046 17 (A1)--V 2.603068 3.470729 18 (B2)--V 2.919271 3.890936 19 (A1)--V 3.957286 9.905027 Total kinetic energy from orbitals= 7.576446877945D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: H2O - Water Storage needed: 1243 in NPA, 1525 in NBO ( 33554369 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99992 -20.40905 2 O 1 S Val( 2S) 1.76432 -1.16621 3 O 1 S Ryd( 3S) 0.00119 1.45179 4 O 1 S Ryd( 4S) 0.00000 3.89471 5 O 1 px Val( 2p) 1.99769 -0.49869 6 O 1 px Ryd( 3p) 0.00042 1.16082 7 O 1 py Val( 2p) 1.48797 -0.33053 8 O 1 py Ryd( 3p) 0.00173 1.30461 9 O 1 pz Val( 2p) 1.73563 -0.42661 10 O 1 pz Ryd( 3p) 0.00028 1.19513 11 O 1 dxy Ryd( 3d) 0.00000 2.03279 12 O 1 dxz Ryd( 3d) 0.00189 2.05969 13 O 1 dyz Ryd( 3d) 0.00310 2.86716 14 O 1 dx2y2 Ryd( 3d) 0.00072 2.44061 15 O 1 dz2 Ryd( 3d) 0.00214 2.02591 16 H 2 S Val( 1S) 0.50087 0.32742 17 H 2 S Ryd( 2S) 0.00063 0.73096 18 H 3 S Val( 1S) 0.50087 0.32742 19 H 3 S Ryd( 2S) 0.00063 0.73096 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.99700 1.99992 6.98561 0.01148 8.99700 H 2 0.49850 0.00000 0.50087 0.00063 0.50150 H 3 0.49850 0.00000 0.50087 0.00063 0.50150 ======================================================================= * Total * 0.00000 1.99992 7.98734 0.01274 10.00000 Natural Population -------------------------------------------------------- Core 1.99992 ( 99.9961% of 2) Valence 7.98734 ( 99.8417% of 8) Natural Minimal Basis 9.98726 ( 99.8726% of 10) Natural Rydberg Basis 0.01274 ( 0.1274% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.76)2p( 5.22)3d( 0.01) H 2 1S( 0.50) H 3 1S( 0.50) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99868 0.00132 1 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99992 ( 99.996% of 2) Valence Lewis 7.99876 ( 99.984% of 8) ================== ============================ Total Lewis 9.99868 ( 99.987% of 10) ----------------------------------------------------- Valence non-Lewis 0.00005 ( 0.000% of 10) Rydberg non-Lewis 0.00127 ( 0.013% of 10) ================== ============================ Total non-Lewis 0.00132 ( 0.013% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99963) BD ( 1) O 1 - H 2 ( 74.95%) 0.8658* O 1 s( 23.73%)p 3.21( 76.11%)d 0.01( 0.16%) 0.0000 0.4869 0.0154 0.0000 0.0000 0.0000 0.7060 0.0241 -0.5120 0.0055 0.0000 0.0000 -0.0322 -0.0153 0.0185 ( 25.05%) 0.5005* H 2 s(100.00%) 1.0000 -0.0003 2. (1.99963) BD ( 1) O 1 - H 3 ( 74.95%) 0.8658* O 1 s( 23.73%)p 3.21( 76.11%)d 0.01( 0.16%) 0.0000 -0.4869 -0.0154 0.0000 0.0000 0.0000 0.7060 0.0241 0.5120 -0.0055 0.0000 0.0000 -0.0322 0.0153 -0.0185 ( 25.05%) 0.5005* H 3 s(100.00%) -1.0000 0.0003 3. (1.99992) CR ( 1) O 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) LP ( 1) O 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0307 0.0000 0.0000 0.0000 5. (1.99951) LP ( 2) O 1 s( 52.59%)p 0.90( 47.36%)d 0.00( 0.06%) 0.0000 0.7250 -0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.6881 -0.0097 0.0000 0.0000 0.0000 -0.0021 -0.0236 6. (0.00000) RY*( 1) O 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) O 1 s(100.00%) 8. (0.00000) RY*( 3) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 12. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 14. (0.00000) RY*( 9) O 1 s( 0.03%)p 0.76( 0.02%)d99.99( 99.95%) 15. (0.00000) RY*(10) O 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 16. (0.00063) RY*( 1) H 2 s(100.00%) 0.0003 1.0000 17. (0.00063) RY*( 1) H 3 s(100.00%) 0.0003 1.0000 18. (0.00002) BD*( 1) O 1 - H 2 ( 25.05%) 0.5005* O 1 s( 23.73%)p 3.21( 76.11%)d 0.01( 0.16%) ( 74.95%) -0.8658* H 2 s(100.00%) 19. (0.00002) BD*( 1) O 1 - H 3 ( 25.05%) 0.5005* O 1 s( 23.73%)p 3.21( 76.11%)d 0.01( 0.16%) ( 74.95%) -0.8658* H 3 s(100.00%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - H 2 128.4 90.0 124.8 90.0 3.7 -- -- -- 2. BD ( 1) O 1 - H 3 128.4 270.0 124.8 270.0 3.7 -- -- -- 4. LP ( 1) O 1 -- -- 90.0 0.0 -- -- -- -- 5. LP ( 2) O 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2O) 1. BD ( 1) O 1 - H 2 1.99963 -0.94355 2. BD ( 1) O 1 - H 3 1.99963 -0.94355 3. CR ( 1) O 1 1.99992 -20.40884 4. LP ( 1) O 1 2.00000 -0.50145 5. LP ( 2) O 1 1.99951 -0.87868 6. RY*( 1) O 1 0.00000 1.45074 7. RY*( 2) O 1 0.00000 3.89471 8. RY*( 3) O 1 0.00000 1.16117 9. RY*( 4) O 1 0.00000 1.30203 10. RY*( 5) O 1 0.00000 1.19552 11. RY*( 6) O 1 0.00000 2.03279 12. RY*( 7) O 1 0.00000 2.06210 13. RY*( 8) O 1 0.00000 2.86337 14. RY*( 9) O 1 0.00000 2.43779 15. RY*( 10) O 1 0.00000 2.02877 16. RY*( 1) H 2 0.00063 0.73072 17. RY*( 1) H 3 0.00063 0.73072 18. BD*( 1) O 1 - H 2 0.00002 0.75227 19. BD*( 1) O 1 - H 3 0.00002 0.75227 ------------------------------- Total Lewis 9.99868 ( 99.9868%) Valence non-Lewis 0.00005 ( 0.0005%) Rydberg non-Lewis 0.00127 ( 0.0127%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\H2O1\ZDANOVSKAIA\20-Mar-2019\ 0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Wat er) Geom=Connectivity\\H2O - Water\\0,1\O\H,1,0.970264348\H,1,0.970264 348,2,103.1929992\\Version=EM64L-G09RevD.01\State=1-A1\HF=-76.0179536\ MP2=-76.2049257\RMSD=3.393e-09\PG=C02V [C2(O1),SGV(H2)]\\@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 1.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 20:28:36 2019.