Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6004. 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: EM64W-G09RevD.01 13-Apr-2013 16-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rrp17\1styearlab\H2O_optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------- H2O_optmisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -3.34365 1.62539 0. H -2.38365 1.62539 0. H -3.66411 2.53032 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.96 estimate D2E/DX2 ! ! R2 R(1,3) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5 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 -3.343653 1.625387 0.000000 2 1 0 -2.383653 1.625387 0.000000 3 1 0 -3.664108 2.530323 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.960000 0.000000 3 H 0.960000 1.567952 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 0.110812 2 1 0 0.000000 0.783976 -0.443248 3 1 0 0.000000 -0.783976 -0.443248 --------------------------------------------------------------------- Rotational constants (GHZ): 919.6759643 407.9403261 282.5913749 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 25 basis functions, 42 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1571159843 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= 25 RedAO= T EigKep= 4.09D-02 NBF= 12 2 4 7 NBsUse= 25 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 4 7 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=937289. 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) = -76.4189299888 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13400 -0.99453 -0.52634 -0.35965 -0.29032 Alpha virt. eigenvalues -- 0.06722 0.15449 0.77849 0.79540 0.88825 Alpha virt. eigenvalues -- 0.89280 1.01925 1.15973 1.51863 1.57894 Alpha virt. eigenvalues -- 1.66293 2.23120 2.24126 2.48016 2.63303 Alpha virt. eigenvalues -- 2.68274 3.03447 3.32849 3.51472 3.72889 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -19.13400 -0.99453 -0.52634 -0.35965 -0.29032 1 1 O 1S 0.99287 -0.21134 0.00000 -0.08357 0.00000 2 2S 0.02622 0.46816 0.00000 0.16555 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.64312 4 2PY 0.00000 0.00000 0.51129 0.00000 0.00000 5 2PZ -0.00122 -0.11378 0.00000 0.56081 0.00000 6 3S 0.01042 0.42486 0.00000 0.40167 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.49533 8 3PY 0.00000 0.00000 0.23981 0.00000 0.00000 9 3PZ -0.00020 -0.03978 0.00000 0.37759 0.00000 10 4XX -0.00777 -0.00819 0.00000 -0.00098 0.00000 11 4YY -0.00751 0.00044 0.00000 -0.00424 0.00000 12 4ZZ -0.00760 0.00196 0.00000 -0.04474 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02806 15 4YZ 0.00000 0.00000 -0.02724 0.00000 0.00000 16 2 H 1S 0.00016 0.15165 0.24778 -0.13791 0.00000 17 2S -0.00119 0.01734 0.15114 -0.11295 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.02111 19 3PY 0.00028 -0.02138 -0.00770 0.00973 0.00000 20 3PZ -0.00015 0.01177 0.01554 0.01123 0.00000 21 3 H 1S 0.00016 0.15165 -0.24778 -0.13791 0.00000 22 2S -0.00119 0.01734 -0.15114 -0.11295 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.02111 24 3PY -0.00028 0.02138 -0.00770 -0.00973 0.00000 25 3PZ -0.00015 0.01177 -0.01554 0.01123 0.00000 6 7 8 9 10 (A1)--V (B2)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 0.06722 0.15449 0.77849 0.79540 0.88825 1 1 O 1S -0.10402 0.00000 0.00000 0.04334 0.01158 2 2S 0.12157 0.00000 0.00000 -0.12759 -0.69395 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.40709 0.24142 0.00000 0.00000 5 2PZ -0.26323 0.00000 0.00000 0.53921 -0.65437 6 3S 1.28827 0.00000 0.00000 0.24118 1.08108 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.77589 0.13904 0.00000 0.00000 9 3PZ -0.44751 0.00000 0.00000 -0.38814 0.92851 10 4XX -0.05781 0.00000 0.00000 -0.12595 -0.27106 11 4YY -0.05368 0.00000 0.00000 0.28527 -0.14524 12 4ZZ -0.03525 0.00000 0.00000 0.04609 -0.25864 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 0.02037 0.27569 0.00000 0.00000 16 2 H 1S -0.09527 0.09389 -0.76593 0.64534 0.42766 17 2S -0.97925 1.29112 0.77500 -0.61165 -0.26084 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY -0.00826 -0.00343 -0.05792 0.16458 -0.00473 20 3PZ 0.00355 -0.00383 0.10660 -0.05119 0.04702 21 3 H 1S -0.09527 -0.09389 0.76593 0.64534 0.42766 22 2S -0.97925 -1.29112 -0.77500 -0.61165 -0.26084 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00826 -0.00343 -0.05792 -0.16458 0.00473 25 3PZ 0.00355 0.00383 -0.10660 -0.05119 0.04702 11 12 13 14 15 (B1)--V (B2)--V (A1)--V (A2)--V (A1)--V Eigenvalues -- 0.89280 1.01925 1.15973 1.51863 1.57894 1 1 O 1S 0.00000 0.00000 -0.07373 0.00000 -0.02659 2 2S 0.00000 0.00000 -1.49636 0.00000 -0.30779 3 2PX -0.96012 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.84817 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.33719 0.00000 0.05365 6 3S 0.00000 0.00000 3.65120 0.00000 0.85031 7 3PX 1.03804 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.84584 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.90718 0.00000 -0.47617 10 4XX 0.00000 0.00000 -0.33223 0.00000 0.30682 11 4YY 0.00000 0.00000 -0.60559 0.00000 0.23257 12 4ZZ 0.00000 0.00000 -0.34758 0.00000 -0.81477 13 4XY 0.00000 0.00000 0.00000 0.67160 0.00000 14 4XZ -0.01482 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.07633 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.19074 -0.25007 0.00000 -0.22645 17 2S 0.00000 -0.95659 -0.83046 0.00000 -0.14524 18 3PX 0.00017 0.00000 0.00000 0.35067 0.00000 19 3PY 0.00000 0.15855 -0.01414 0.00000 0.15586 20 3PZ 0.00000 -0.07388 -0.10416 0.00000 0.25272 21 3 H 1S 0.00000 0.19074 -0.25007 0.00000 -0.22645 22 2S 0.00000 0.95659 -0.83046 0.00000 -0.14524 23 3PX 0.00017 0.00000 0.00000 -0.35067 0.00000 24 3PY 0.00000 0.15855 0.01414 0.00000 -0.15586 25 3PZ 0.00000 0.07388 -0.10416 0.00000 0.25272 16 17 18 19 20 (B1)--V (B2)--V (A1)--V (B2)--V (B1)--V Eigenvalues -- 1.66293 2.23120 2.24126 2.48016 2.63303 1 1 O 1S 0.00000 0.00000 -0.04775 0.00000 0.00000 2 2S 0.00000 0.00000 -0.56103 0.00000 0.00000 3 2PX 0.01799 0.00000 0.00000 0.00000 -0.01900 4 2PY 0.00000 -0.12192 0.00000 0.33758 0.00000 5 2PZ 0.00000 0.00000 0.18973 0.00000 0.00000 6 3S 0.00000 0.00000 1.35900 0.00000 0.00000 7 3PX 0.19734 0.00000 0.00000 0.00000 -0.41798 8 3PY 0.00000 0.66323 0.00000 -0.39036 0.00000 9 3PZ 0.00000 0.00000 -0.62198 0.00000 0.00000 10 4XX 0.00000 0.00000 -1.05975 0.00000 0.00000 11 4YY 0.00000 0.00000 0.51251 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.03460 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.79891 0.00000 0.00000 0.00000 0.70732 15 4YZ 0.00000 -0.06374 0.00000 0.82380 0.00000 16 2 H 1S 0.00000 -0.27834 -0.62223 0.50355 0.00000 17 2S 0.00000 -0.09097 -0.08959 -0.20119 0.00000 18 3PX -0.29216 0.00000 0.00000 0.00000 0.76201 19 3PY 0.00000 -0.49895 -0.13162 0.20754 0.00000 20 3PZ 0.00000 -0.54012 0.20313 -0.37975 0.00000 21 3 H 1S 0.00000 0.27834 -0.62223 -0.50355 0.00000 22 2S 0.00000 0.09097 -0.08959 0.20119 0.00000 23 3PX -0.29216 0.00000 0.00000 0.00000 0.76201 24 3PY 0.00000 -0.49895 0.13162 0.20754 0.00000 25 3PZ 0.00000 0.54012 0.20313 0.37975 0.00000 21 22 23 24 25 (A2)--V (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.68274 3.03447 3.32849 3.51472 3.72889 1 1 O 1S 0.00000 0.01143 -0.26179 0.00000 -0.39535 2 2S 0.00000 -0.10081 0.25936 0.00000 0.12392 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.72981 0.00000 5 2PZ 0.00000 -0.06063 -0.40688 0.00000 0.46192 6 3S 0.00000 0.25202 2.88048 0.00000 2.54874 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.38485 0.00000 9 3PZ 0.00000 -0.50592 -0.71229 0.00000 0.10544 10 4XX 0.00000 -0.05392 -1.21031 0.00000 -1.10043 11 4YY 0.00000 -0.65238 0.08614 0.00000 -2.07810 12 4ZZ 0.00000 0.94296 -0.59291 0.00000 -1.45538 13 4XY 0.90383 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 1.45438 0.00000 16 2 H 1S 0.00000 -0.13183 -0.73831 1.20106 0.71597 17 2S 0.00000 -0.11270 -0.57013 0.54422 -0.28296 18 3PX -0.71841 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.56329 0.69469 -0.86341 -0.50930 20 3PZ 0.00000 0.60113 -0.51945 0.61461 0.48362 21 3 H 1S 0.00000 -0.13183 -0.73831 -1.20106 0.71597 22 2S 0.00000 -0.11270 -0.57013 -0.54422 -0.28296 23 3PX 0.71841 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.56329 -0.69469 -0.86341 0.50930 25 3PZ 0.00000 0.60113 -0.51945 -0.61461 0.48362 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07487 2 2S -0.17348 0.49453 3 2PX 0.00000 0.00000 0.82720 4 2PY 0.00000 0.00000 0.00000 0.52283 5 2PZ -0.04805 0.07908 0.00000 0.00000 0.65492 6 3S -0.22601 0.53134 0.00000 0.00000 0.35382 7 3PX 0.00000 0.00000 0.63711 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.24522 0.00000 9 3PZ -0.04670 0.08776 0.00000 0.00000 0.43257 10 4XX -0.01181 -0.00840 0.00000 0.00000 0.00078 11 4YY -0.01438 -0.00139 0.00000 0.00000 -0.00484 12 4ZZ -0.00844 -0.01338 0.00000 0.00000 -0.05060 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03610 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02785 0.00000 16 2 H 1S -0.04073 0.09634 0.00000 0.25338 -0.18920 17 2S 0.00918 -0.02122 0.00000 0.15455 -0.13064 18 3PX 0.00000 0.00000 0.02716 0.00000 0.00000 19 3PY 0.00797 -0.01678 0.00000 -0.00788 0.01578 20 3PZ -0.00715 0.01473 0.00000 0.01589 0.00992 21 3 H 1S -0.04073 0.09634 0.00000 -0.25338 -0.18920 22 2S 0.00918 -0.02122 0.00000 -0.15455 -0.13064 23 3PX 0.00000 0.00000 0.02716 0.00000 0.00000 24 3PY -0.00797 0.01678 0.00000 -0.00788 -0.01578 25 3PZ -0.00715 0.01473 0.00000 -0.01589 0.00992 6 7 8 9 10 6 3S 0.68390 7 3PX 0.00000 0.49070 8 3PY 0.00000 0.00000 0.11501 9 3PZ 0.26952 0.00000 0.00000 0.28831 10 4XX -0.00791 0.00000 0.00000 -0.00009 0.00026 11 4YY -0.00319 0.00000 0.00000 -0.00324 0.00012 12 4ZZ -0.03443 0.00000 0.00000 -0.03394 0.00017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02780 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01306 0.00000 0.00000 16 2 H 1S 0.01808 0.00000 0.11884 -0.11622 -0.00222 17 2S -0.07603 0.00000 0.07249 -0.08668 -0.00004 18 3PX 0.00000 0.02092 0.00000 0.00000 0.00000 19 3PY -0.01034 0.00000 -0.00369 0.00905 0.00033 20 3PZ 0.01902 0.00000 0.00745 0.00755 -0.00021 21 3 H 1S 0.01808 0.00000 -0.11884 -0.11622 -0.00222 22 2S -0.07603 0.00000 -0.07249 -0.08668 -0.00004 23 3PX 0.00000 0.02092 0.00000 0.00000 0.00000 24 3PY 0.01034 0.00000 -0.00369 -0.00905 -0.00033 25 3PZ 0.01902 0.00000 -0.00745 0.00755 -0.00021 11 12 13 14 15 11 4YY 0.00015 12 4ZZ 0.00050 0.00413 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00158 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00148 16 2 H 1S 0.00130 0.01293 0.00000 0.00000 -0.01350 17 2S 0.00099 0.01019 0.00000 0.00000 -0.00823 18 3PX 0.00000 0.00000 0.00000 -0.00119 0.00000 19 3PY -0.00011 -0.00096 0.00000 0.00000 0.00042 20 3PZ -0.00008 -0.00096 0.00000 0.00000 -0.00085 21 3 H 1S 0.00130 0.01293 0.00000 0.00000 0.01350 22 2S 0.00099 0.01019 0.00000 0.00000 0.00823 23 3PX 0.00000 0.00000 0.00000 -0.00119 0.00000 24 3PY 0.00011 0.00096 0.00000 0.00000 0.00042 25 3PZ -0.00008 -0.00096 0.00000 0.00000 0.00085 16 17 18 19 20 16 2 H 1S 0.20683 17 2S 0.11131 0.07181 18 3PX 0.00000 0.00000 0.00089 19 3PY -0.01299 -0.00527 0.00000 0.00122 20 3PZ 0.00817 0.00257 0.00000 -0.00052 0.00101 21 3 H 1S -0.03876 -0.03848 0.00000 -0.00535 -0.00723 22 2S -0.03848 -0.01956 0.00000 -0.00061 -0.00683 23 3PX 0.00000 0.00000 0.00089 0.00000 0.00000 24 3PY 0.00535 0.00061 0.00000 -0.00099 0.00005 25 3PZ -0.00723 -0.00683 0.00000 -0.00005 0.00005 21 22 23 24 25 21 3 H 1S 0.20683 22 2S 0.11131 0.07181 23 3PX 0.00000 0.00000 0.00089 24 3PY 0.01299 0.00527 0.00000 0.00122 25 3PZ 0.00817 0.00257 0.00000 0.00052 0.00101 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07487 2 2S -0.04054 0.49453 3 2PX 0.00000 0.00000 0.82720 4 2PY 0.00000 0.00000 0.00000 0.52283 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.65492 6 3S -0.03781 0.40575 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31952 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12298 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21694 10 4XX -0.00040 -0.00460 0.00000 0.00000 0.00000 11 4YY -0.00048 -0.00076 0.00000 0.00000 0.00000 12 4ZZ -0.00028 -0.00732 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 -0.00141 0.02382 0.00000 0.05923 0.03126 17 2S 0.00063 -0.00805 0.00000 0.01865 0.01114 18 3PX 0.00000 0.00000 0.00386 0.00000 0.00000 19 3PY -0.00037 0.00462 0.00000 0.00163 0.00390 20 3PZ -0.00024 0.00287 0.00000 0.00393 -0.00032 21 3 H 1S -0.00141 0.02382 0.00000 0.05923 0.03126 22 2S 0.00063 -0.00805 0.00000 0.01865 0.01114 23 3PX 0.00000 0.00000 0.00386 0.00000 0.00000 24 3PY -0.00037 0.00462 0.00000 0.00163 0.00390 25 3PZ -0.00024 0.00287 0.00000 0.00393 -0.00032 6 7 8 9 10 6 3S 0.68390 7 3PX 0.00000 0.49070 8 3PY 0.00000 0.00000 0.11501 9 3PZ 0.00000 0.00000 0.00000 0.28831 10 4XX -0.00553 0.00000 0.00000 0.00000 0.00026 11 4YY -0.00223 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.02407 0.00000 0.00000 0.00000 0.00006 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 0.00770 0.00000 0.05662 0.03913 -0.00037 17 2S -0.05191 0.00000 0.02850 0.02408 -0.00002 18 3PX 0.00000 0.00579 0.00000 0.00000 0.00000 19 3PY 0.00220 0.00000 -0.00005 0.00168 -0.00004 20 3PZ 0.00286 0.00000 0.00139 0.00110 -0.00002 21 3 H 1S 0.00770 0.00000 0.05662 0.03913 -0.00037 22 2S -0.05191 0.00000 0.02850 0.02408 -0.00002 23 3PX 0.00000 0.00579 0.00000 0.00000 0.00000 24 3PY 0.00220 0.00000 -0.00005 0.00168 -0.00004 25 3PZ 0.00286 0.00000 0.00139 0.00110 -0.00002 11 12 13 14 15 11 4YY 0.00015 12 4ZZ 0.00017 0.00413 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00158 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00148 16 2 H 1S 0.00055 0.00382 0.00000 0.00000 0.00428 17 2S 0.00044 0.00431 0.00000 0.00000 0.00048 18 3PX 0.00000 0.00000 0.00000 0.00027 0.00000 19 3PY 0.00002 0.00031 0.00000 0.00000 0.00010 20 3PZ -0.00003 0.00003 0.00000 0.00000 0.00000 21 3 H 1S 0.00055 0.00382 0.00000 0.00000 0.00428 22 2S 0.00044 0.00431 0.00000 0.00000 0.00048 23 3PX 0.00000 0.00000 0.00000 0.00027 0.00000 24 3PY 0.00002 0.00031 0.00000 0.00000 0.00010 25 3PZ -0.00003 0.00003 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20683 17 2S 0.07328 0.07181 18 3PX 0.00000 0.00000 0.00089 19 3PY 0.00000 0.00000 0.00000 0.00122 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00101 21 3 H 1S -0.00165 -0.00800 0.00000 0.00027 0.00000 22 2S -0.00800 -0.00964 0.00000 0.00008 0.00000 23 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 24 3PY 0.00027 0.00008 0.00000 0.00007 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20683 22 2S 0.07328 0.07181 23 3PX 0.00000 0.00000 0.00089 24 3PY 0.00000 0.00000 0.00000 0.00122 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00101 Gross orbital populations: 1 1 1 O 1S 1.99259 2 2S 0.89359 3 2PX 1.15445 4 2PY 0.81271 5 2PZ 0.96383 6 3S 0.94173 7 3PX 0.82179 8 3PY 0.41091 9 3PZ 0.63724 10 4XX -0.01107 11 4YY -0.00115 12 4ZZ -0.01036 13 4XY 0.00000 14 4XZ 0.00212 15 4YZ 0.01121 16 2 H 1S 0.49538 17 2S 0.15578 18 3PX 0.01082 19 3PY 0.01565 20 3PZ 0.01258 21 3 H 1S 0.49538 22 2S 0.15578 23 3PX 0.01082 24 3PY 0.01565 25 3PZ 0.01258 Condensed to atoms (all electrons): 1 2 3 1 O 8.042765 0.288404 0.288404 2 H 0.288404 0.428320 -0.026510 3 H 0.288404 -0.026510 0.428320 Mulliken charges: 1 1 O -0.619573 2 H 0.309786 3 H 0.309786 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.0009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9531 Tot= 1.9531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1262 YY= -4.0540 ZZ= -6.1132 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3617 YY= 1.7105 ZZ= -0.3487 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0737 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2880 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2049 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1120 YYYY= -5.9036 ZZZZ= -6.1394 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1310 XXZZ= -1.9156 YYZZ= -1.7463 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.157115984281D+00 E-N=-1.989439760975D+02 KE= 7.583269964255D+01 Symmetry A1 KE= 6.770207412191D+01 Symmetry A2 KE= 3.112155909241D-35 Symmetry B1 KE= 4.585287574507D+00 Symmetry B2 KE= 3.545337946137D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.134001 29.031691 2 (A1)--O -0.994527 2.591742 3 (B2)--O -0.526337 1.772669 4 (A1)--O -0.359652 2.227605 5 (B1)--O -0.290319 2.292644 6 (A1)--V 0.067218 1.164403 7 (B2)--V 0.154488 1.224299 8 (B2)--V 0.778494 2.159399 9 (A1)--V 0.795396 2.780027 10 (A1)--V 0.888247 2.750959 11 (B1)--V 0.892800 3.556715 12 (B2)--V 1.019250 3.109151 13 (A1)--V 1.159733 2.337933 14 (A2)--V 1.518626 2.502449 15 (A1)--V 1.578941 2.539445 16 (B1)--V 1.662928 2.624151 17 (B2)--V 2.231199 3.106615 18 (A1)--V 2.241256 3.411655 19 (B2)--V 2.480156 3.816517 20 (B1)--V 2.633027 3.517512 21 (A2)--V 2.682738 3.608201 22 (A1)--V 3.034468 4.019754 23 (A1)--V 3.328487 6.648056 24 (B2)--V 3.514718 5.650106 25 (A1)--V 3.728894 8.578869 Total kinetic energy from orbitals= 7.583269964255D+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 Analyzing the SCF density Job title: H2O_optmisation Storage needed: 2059 in NPA, 2599 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99991 -18.98462 2 O 1 S Val( 2S) 1.75290 -0.87236 3 O 1 S Ryd( 3S) 0.00276 1.20480 4 O 1 S Ryd( 4S) 0.00000 3.61487 5 O 1 px Val( 2p) 1.99482 -0.28556 6 O 1 px Ryd( 3p) 0.00099 0.89243 7 O 1 py Val( 2p) 1.46017 -0.25108 8 O 1 py Ryd( 3p) 0.00329 1.04496 9 O 1 pz Val( 2p) 1.73117 -0.28106 10 O 1 pz Ryd( 3p) 0.00059 0.92351 11 O 1 dxy Ryd( 3d) 0.00000 2.00039 12 O 1 dxz Ryd( 3d) 0.00213 1.91985 13 O 1 dyz Ryd( 3d) 0.00124 2.87185 14 O 1 dx2y2 Ryd( 3d) 0.00051 2.38795 15 O 1 dz2 Ryd( 3d) 0.00216 2.04398 16 H 2 S Val( 1S) 0.51945 0.15782 17 H 2 S Ryd( 2S) 0.00157 0.56644 18 H 2 px Ryd( 2p) 0.00103 2.28634 19 H 2 py Ryd( 2p) 0.00069 2.82436 20 H 2 pz Ryd( 2p) 0.00094 2.59320 21 H 3 S Val( 1S) 0.51945 0.15782 22 H 3 S Ryd( 2S) 0.00157 0.56644 23 H 3 px Ryd( 2p) 0.00103 2.28634 24 H 3 py Ryd( 2p) 0.00069 2.82436 25 H 3 pz Ryd( 2p) 0.00094 2.59320 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.95265 1.99991 6.93907 0.01366 8.95265 H 2 0.47632 0.00000 0.51945 0.00422 0.52368 H 3 0.47632 0.00000 0.51945 0.00422 0.52368 ======================================================================= * Total * 0.00000 1.99991 7.97798 0.02211 10.00000 Natural Population -------------------------------------------------------- Core 1.99991 ( 99.9956% of 2) Valence 7.97798 ( 99.7247% of 8) Natural Minimal Basis 9.97789 ( 99.7789% of 10) Natural Rydberg Basis 0.02211 ( 0.2211% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.75)2p( 5.19)3d( 0.01) H 2 1S( 0.52) H 3 1S( 0.52) 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 9.99302 0.00698 1 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99991 ( 99.996% of 2) Valence Lewis 7.99310 ( 99.914% of 8) ================== ============================ Total Lewis 9.99302 ( 99.930% of 10) ----------------------------------------------------- Valence non-Lewis 0.00026 ( 0.003% of 10) Rydberg non-Lewis 0.00672 ( 0.067% of 10) ================== ============================ Total non-Lewis 0.00698 ( 0.070% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99911) BD ( 1) O 1 - H 2 ( 73.98%) 0.8601* O 1 s( 24.19%)p 3.13( 75.73%)d 0.00( 0.09%) 0.0000 0.4912 0.0233 0.0000 0.0000 0.0000 0.7060 -0.0335 -0.5076 -0.0007 0.0000 0.0000 -0.0206 -0.0125 0.0169 ( 26.02%) 0.5101* H 2 s( 99.83%)p 0.00( 0.17%) 0.9992 -0.0009 0.0000 -0.0352 0.0204 2. (1.99911) BD ( 1) O 1 - H 3 ( 73.98%) 0.8601* O 1 s( 24.19%)p 3.13( 75.73%)d 0.00( 0.09%) 0.0000 -0.4912 -0.0233 0.0000 0.0000 0.0000 0.7060 -0.0335 0.5076 0.0007 0.0000 0.0000 -0.0206 0.0125 -0.0169 ( 26.02%) 0.5101* H 3 s( 99.83%)p 0.00( 0.17%) -0.9992 0.0009 0.0000 -0.0352 -0.0204 3. (1.99991) 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. (1.99794) LP ( 1) O 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9992 0.0223 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0326 0.0000 0.0000 0.0000 5. (1.99695) LP ( 2) O 1 s( 51.75%)p 0.93( 48.18%)d 0.00( 0.07%) 0.0001 0.7190 -0.0238 0.0000 0.0000 0.0000 0.0000 0.0000 0.6939 0.0172 0.0000 0.0000 0.0000 -0.0043 -0.0256 6. (0.00000) RY*( 1) O 1 s( 99.84%)p 0.00( 0.16%)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( 0.01%)p99.99( 99.99%)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( 0.11%)d99.99( 99.89%) 13. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 14. (0.00000) RY*( 9) O 1 s( 0.02%)p 0.40( 0.01%)d99.99( 99.97%) 15. (0.00000) RY*(10) O 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 16. (0.00171) RY*( 1) H 2 s( 87.21%)p 0.15( 12.79%) 0.0075 0.9338 0.0000 -0.0188 -0.3571 17. (0.00103) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 18. (0.00061) RY*( 3) H 2 s( 12.13%)p 7.25( 87.87%) -0.0082 0.3481 0.0000 0.2769 0.8956 19. (0.00000) RY*( 4) H 2 s( 0.83%)p99.99( 99.17%) 20. (0.00171) RY*( 1) H 3 s( 87.21%)p 0.15( 12.79%) 0.0075 0.9338 0.0000 0.0188 -0.3571 21. (0.00103) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 22. (0.00061) RY*( 3) H 3 s( 12.13%)p 7.25( 87.87%) -0.0082 0.3481 0.0000 -0.2769 0.8956 23. (0.00000) RY*( 4) H 3 s( 0.83%)p99.99( 99.17%) 24. (0.00013) BD*( 1) O 1 - H 2 ( 26.02%) 0.5101* O 1 s( 24.19%)p 3.13( 75.73%)d 0.00( 0.09%) 0.0000 -0.4912 -0.0233 0.0000 0.0000 0.0000 -0.7060 0.0335 0.5076 0.0007 0.0000 0.0000 0.0206 0.0125 -0.0169 ( 73.98%) -0.8601* H 2 s( 99.83%)p 0.00( 0.17%) -0.9992 0.0009 0.0000 0.0352 -0.0204 25. (0.00013) BD*( 1) O 1 - H 3 ( 26.02%) 0.5101* O 1 s( 24.19%)p 3.13( 75.73%)d 0.00( 0.09%) 0.0000 0.4912 0.0233 0.0000 0.0000 0.0000 -0.7060 0.0335 -0.5076 -0.0007 0.0000 0.0000 0.0206 -0.0125 0.0169 ( 73.98%) -0.8601* H 3 s( 99.83%)p 0.00( 0.17%) 0.9992 -0.0009 0.0000 0.0352 0.0204 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 2 125.2 90.0 127.1 90.0 1.8 -- -- -- 2. BD ( 1) O 1 - H 3 125.2 270.0 127.1 270.0 1.8 -- -- -- 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 1. BD ( 1) O 1 - H 2 / 22. RY*( 3) H 3 0.58 2.89 0.037 2. BD ( 1) O 1 - H 3 / 18. RY*( 3) H 2 0.58 2.89 0.037 4. LP ( 1) O 1 / 17. RY*( 2) H 2 1.78 2.57 0.060 4. LP ( 1) O 1 / 21. RY*( 2) H 3 1.78 2.57 0.060 5. LP ( 2) O 1 / 16. RY*( 1) H 2 1.42 1.45 0.041 5. LP ( 2) O 1 / 20. RY*( 1) H 3 1.42 1.45 0.041 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2O) 1. BD ( 1) O 1 - H 2 1.99911 -0.72004 22(v) 2. BD ( 1) O 1 - H 3 1.99911 -0.72004 18(v) 3. CR ( 1) O 1 1.99991 -18.98427 4. LP ( 1) O 1 1.99794 -0.28758 17(v),21(v) 5. LP ( 2) O 1 1.99695 -0.58566 16(v),20(v) 6. RY*( 1) O 1 0.00000 1.20407 7. RY*( 2) O 1 0.00000 3.61487 8. RY*( 3) O 1 0.00000 0.89302 9. RY*( 4) O 1 0.00000 1.04433 10. RY*( 5) O 1 0.00000 0.92384 11. RY*( 6) O 1 0.00000 2.00039 12. RY*( 7) O 1 0.00000 1.92128 13. RY*( 8) O 1 0.00000 2.86603 14. RY*( 9) O 1 0.00000 2.38465 15. RY*( 10) O 1 0.00000 2.04562 16. RY*( 1) H 2 0.00171 0.86779 17. RY*( 2) H 2 0.00103 2.28634 18. RY*( 3) H 2 0.00061 2.17479 19. RY*( 4) H 2 0.00000 2.92473 20. RY*( 1) H 3 0.00171 0.86779 21. RY*( 2) H 3 0.00103 2.28634 22. RY*( 3) H 3 0.00061 2.17479 23. RY*( 4) H 3 0.00000 2.92473 24. BD*( 1) O 1 - H 2 0.00013 0.48921 25. BD*( 1) O 1 - H 3 0.00013 0.48921 ------------------------------- Total Lewis 9.99302 ( 99.9302%) Valence non-Lewis 0.00026 ( 0.0026%) Rydberg non-Lewis 0.00672 ( 0.0672%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 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 -0.009454190 -0.013377370 0.000000000 2 1 0.002215789 0.008463501 0.000000000 3 1 0.007238402 0.004913869 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013377370 RMS 0.006842814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015353951 RMS 0.009047343 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 -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.55473 R2 0.00000 0.55473 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.55473 0.55473 RFO step: Lambda=-1.47757202D-03 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05117196 RMS(Int)= 0.00167715 Iteration 2 RMS(Cart)= 0.00152743 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81414 0.00222 0.00000 0.00398 0.00398 1.81812 R2 1.81414 0.00222 0.00000 0.00398 0.00398 1.81812 A1 1.91114 -0.01535 0.00000 -0.09508 -0.09508 1.81605 Item Value Threshold Converged? Maximum Force 0.015354 0.000450 NO RMS Force 0.009047 0.000300 NO Maximum Displacement 0.053227 0.001800 NO RMS Displacement 0.051927 0.001200 NO Predicted change in Energy=-7.454883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.358247 1.604737 0.000000 2 1 0 -2.397226 1.650461 0.000000 3 1 0 -3.635942 2.525898 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.962108 0.000000 3 H 0.962108 1.516841 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 0.118398 2 1 0 0.000000 0.758421 -0.473591 3 1 0 0.000000 -0.758421 -0.473591 --------------------------------------------------------------------- Rotational constants (GHZ): 805.6034100 435.8948587 282.8504827 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 25 basis functions, 42 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1491632000 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= 25 RedAO= T EigKep= 4.08D-02 NBF= 12 2 4 7 NBsUse= 25 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 4 7 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rrp17\1styearlab\H2O_optimisation.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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in symmetry-blocked form, NReq=937289. 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) = -76.4197175523 A.U. after 9 cycles NFock= 9 Conv=0.31D-09 -V/T= 2.0077 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 -0.002428052 -0.003435615 0.000000000 2 1 0.003038325 0.000428520 0.000000000 3 1 -0.000610273 0.003007095 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003435615 RMS 0.002014641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003055257 RMS 0.002512312 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.88D-04 DEPred=-7.45D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.53D-02 DXNew= 5.0454D-01 2.8575D-01 Trust test= 1.06D+00 RLast= 9.53D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.55190 R2 -0.00283 0.55190 A1 0.03183 0.03183 0.15872 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15360 0.55419 0.55473 RFO step: Lambda=-3.49599029D-05 EMin= 1.53596705D-01 Quartic linear search produced a step of 0.04954. Iteration 1 RMS(Cart)= 0.00375623 RMS(Int)= 0.00001128 Iteration 2 RMS(Cart)= 0.00001272 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.99D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81812 0.00306 0.00020 0.00567 0.00587 1.82399 R2 1.81812 0.00306 0.00020 0.00567 0.00587 1.82399 A1 1.81605 -0.00052 -0.00471 -0.00064 -0.00535 1.81070 Item Value Threshold Converged? Maximum Force 0.003055 0.000450 NO RMS Force 0.002512 0.000300 NO Maximum Displacement 0.004060 0.001800 NO RMS Displacement 0.003756 0.001200 NO Predicted change in Energy=-1.943655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.359765 1.602589 0.000000 2 1 0 -2.395767 1.651040 0.000000 3 1 0 -3.635882 2.527467 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.965215 0.000000 3 H 0.965215 1.518555 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 0.119187 2 1 0 0.000000 0.759278 -0.476747 3 1 0 0.000000 -0.759278 -0.476747 --------------------------------------------------------------------- Rotational constants (GHZ): 794.9702377 434.9113813 281.1177912 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 25 basis functions, 42 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1204415453 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= 25 RedAO= T EigKep= 4.10D-02 NBF= 12 2 4 7 NBsUse= 25 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 4 7 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rrp17\1styearlab\H2O_optimisation.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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=937289. 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) = -76.4197373997 A.U. after 7 cycles NFock= 7 Conv=0.97D-09 -V/T= 2.0078 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 -0.000072669 -0.000102825 0.000000000 2 1 0.000098698 0.000007339 0.000000000 3 1 -0.000026028 0.000095486 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102825 RMS 0.000062755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098941 RMS 0.000080824 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.98D-05 DEPred=-1.94D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.88D-03 DXNew= 5.0454D-01 2.9637D-02 Trust test= 1.02D+00 RLast= 9.88D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.54263 R2 -0.01211 0.54263 A1 0.02962 0.02962 0.16052 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15583 0.53520 0.55473 RFO step: Lambda= 0.00000000D+00 EMin= 1.55832810D-01 Quartic linear search produced a step of 0.03198. Iteration 1 RMS(Cart)= 0.00011939 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.66D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82399 0.00010 0.00019 0.00001 0.00019 1.82419 R2 1.82399 0.00010 0.00019 0.00001 0.00019 1.82419 A1 1.81070 0.00000 -0.00017 0.00007 -0.00010 1.81060 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000114 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.920193D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9652 -DE/DX = 0.0001 ! ! R2 R(1,3) 0.9652 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 103.7454 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.359765 1.602589 0.000000 2 1 0 -2.395767 1.651040 0.000000 3 1 0 -3.635882 2.527467 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.965215 0.000000 3 H 0.965215 1.518555 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 0.119187 2 1 0 0.000000 0.759278 -0.476747 3 1 0 0.000000 -0.759278 -0.476747 --------------------------------------------------------------------- Rotational constants (GHZ): 794.9702377 434.9113813 281.1177912 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13799 -0.99736 -0.51503 -0.37102 -0.29197 Alpha virt. eigenvalues -- 0.06538 0.15127 0.75691 0.80557 0.89135 Alpha virt. eigenvalues -- 0.89354 1.01558 1.17538 1.52951 1.53770 Alpha virt. eigenvalues -- 1.64365 2.23883 2.26829 2.45030 2.64115 Alpha virt. eigenvalues -- 2.66686 3.02806 3.30740 3.53165 3.69299 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -19.13799 -0.99736 -0.51503 -0.37102 -0.29197 1 1 O 1S 0.99288 -0.21048 0.00000 -0.08763 0.00000 2 2S 0.02623 0.46759 0.00000 0.17417 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.64396 4 2PY 0.00000 0.00000 0.51401 0.00000 0.00000 5 2PZ -0.00124 -0.11920 0.00000 0.55267 0.00000 6 3S 0.01029 0.42211 0.00000 0.41636 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.49457 8 3PY 0.00000 0.00000 0.24720 0.00000 0.00000 9 3PZ -0.00022 -0.04111 0.00000 0.36406 0.00000 10 4XX -0.00774 -0.00808 0.00000 -0.00144 0.00000 11 4YY -0.00749 0.00018 0.00000 -0.00444 0.00000 12 4ZZ -0.00755 0.00298 0.00000 -0.04621 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02909 15 4YZ 0.00000 0.00000 -0.02884 0.00000 0.00000 16 2 H 1S 0.00015 0.15201 0.24414 -0.14421 0.00000 17 2S -0.00115 0.01775 0.15722 -0.11630 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.02099 19 3PY 0.00028 -0.02106 -0.00610 0.01027 0.00000 20 3PZ -0.00017 0.01244 0.01585 0.01060 0.00000 21 3 H 1S 0.00015 0.15201 -0.24414 -0.14421 0.00000 22 2S -0.00115 0.01775 -0.15722 -0.11630 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.02099 24 3PY -0.00028 0.02106 -0.00610 -0.01027 0.00000 25 3PZ -0.00017 0.01244 -0.01585 0.01060 0.00000 6 7 8 9 10 (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 0.06538 0.15127 0.75691 0.80557 0.89135 1 1 O 1S -0.10114 0.00000 0.00000 0.03726 0.00000 2 2S 0.11764 0.00000 0.00000 -0.08756 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.95967 4 2PY 0.00000 -0.41059 0.20222 0.00000 0.00000 5 2PZ -0.27590 0.00000 0.00000 0.64796 0.00000 6 3S 1.26145 0.00000 0.00000 0.23818 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.03732 8 3PY 0.00000 -0.75857 0.16679 0.00000 0.00000 9 3PZ -0.46997 0.00000 0.00000 -0.55828 0.00000 10 4XX -0.05761 0.00000 0.00000 -0.10858 0.00000 11 4YY -0.05179 0.00000 0.00000 0.26230 0.00000 12 4ZZ -0.03243 0.00000 0.00000 0.09438 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01604 15 4YZ 0.00000 0.01839 0.26563 0.00000 0.00000 16 2 H 1S -0.09027 0.10356 -0.77083 0.56667 0.00000 17 2S -0.96942 1.28675 0.79513 -0.60121 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00201 19 3PY -0.00704 -0.00282 -0.04956 0.16444 0.00000 20 3PZ 0.00435 -0.00375 0.09959 -0.06822 0.00000 21 3 H 1S -0.09027 -0.10356 0.77083 0.56667 0.00000 22 2S -0.96942 -1.28675 -0.79513 -0.60121 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00201 24 3PY 0.00704 -0.00282 -0.04956 -0.16444 0.00000 25 3PZ 0.00435 0.00375 -0.09959 -0.06822 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (A2)--V (A1)--V Eigenvalues -- 0.89354 1.01558 1.17538 1.52951 1.53770 1 1 O 1S 0.01310 0.00000 -0.07683 0.00000 -0.02811 2 2S -0.81659 0.00000 -1.42562 0.00000 -0.32388 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.86442 0.00000 0.00000 0.00000 5 2PZ -0.52967 0.00000 0.35136 0.00000 0.06198 6 3S 1.34972 0.00000 3.52786 0.00000 0.90196 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.79575 0.00000 0.00000 0.00000 9 3PZ 0.80702 0.00000 -0.99040 0.00000 -0.51962 10 4XX -0.32363 0.00000 -0.27774 0.00000 0.24563 11 4YY -0.14742 0.00000 -0.62574 0.00000 0.25567 12 4ZZ -0.27225 0.00000 -0.33348 0.00000 -0.78861 13 4XY 0.00000 0.00000 0.00000 0.68008 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.09106 0.00000 0.00000 0.00000 16 2 H 1S 0.50269 -0.15237 -0.32659 0.00000 -0.23756 17 2S -0.38161 -0.96393 -0.77042 0.00000 -0.15656 18 3PX 0.00000 0.00000 0.00000 0.35068 0.00000 19 3PY 0.01988 0.14483 -0.03371 0.00000 0.18259 20 3PZ 0.03715 -0.09023 -0.11002 0.00000 0.24821 21 3 H 1S 0.50269 0.15237 -0.32659 0.00000 -0.23756 22 2S -0.38161 0.96393 -0.77042 0.00000 -0.15656 23 3PX 0.00000 0.00000 0.00000 -0.35068 0.00000 24 3PY -0.01988 0.14483 0.03371 0.00000 -0.18259 25 3PZ 0.03715 0.09023 -0.11002 0.00000 0.24821 16 17 18 19 20 (B1)--V (A1)--V (B2)--V (B2)--V (A2)--V Eigenvalues -- 1.64365 2.23883 2.26829 2.45030 2.64115 1 1 O 1S 0.00000 -0.04712 0.00000 0.00000 0.00000 2 2S 0.00000 -0.56774 0.00000 0.00000 0.00000 3 2PX 0.01497 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.03786 0.34070 0.00000 5 2PZ 0.00000 0.20872 0.00000 0.00000 0.00000 6 3S 0.00000 1.36654 0.00000 0.00000 0.00000 7 3PX 0.20498 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.47882 -0.48273 0.00000 9 3PZ 0.00000 -0.63716 0.00000 0.00000 0.00000 10 4XX 0.00000 -1.06664 0.00000 0.00000 0.00000 11 4YY 0.00000 0.52144 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.03360 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.88065 14 4XZ 0.78356 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.14533 0.79802 0.00000 16 2 H 1S 0.00000 -0.62442 0.10411 0.53853 0.00000 17 2S 0.00000 -0.09235 0.10309 -0.20195 0.00000 18 3PX -0.30068 0.00000 0.00000 0.00000 -0.70909 19 3PY 0.00000 -0.16128 0.47971 0.33202 0.00000 20 3PZ 0.00000 0.15821 0.58247 -0.23305 0.00000 21 3 H 1S 0.00000 -0.62442 -0.10411 -0.53853 0.00000 22 2S 0.00000 -0.09235 -0.10309 0.20195 0.00000 23 3PX -0.30068 0.00000 0.00000 0.00000 0.70909 24 3PY 0.00000 0.16128 0.47971 0.33202 0.00000 25 3PZ 0.00000 0.15821 -0.58247 0.23305 0.00000 21 22 23 24 25 (B1)--V (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.66686 3.02806 3.30740 3.53165 3.69299 1 1 O 1S 0.00000 0.02050 -0.24685 0.00000 -0.40235 2 2S 0.00000 -0.18180 0.20007 0.00000 0.17015 3 2PX -0.01351 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.69279 0.00000 5 2PZ 0.00000 0.04558 -0.43726 0.00000 0.45872 6 3S 0.00000 0.13217 2.84674 0.00000 2.59935 7 3PX -0.41764 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.34225 0.00000 9 3PZ 0.00000 -0.46155 -0.85936 0.00000 0.11954 10 4XX 0.00000 -0.02077 -1.19139 0.00000 -1.13969 11 4YY 0.00000 -0.74987 -0.04216 0.00000 -1.93867 12 4ZZ 0.00000 0.94833 -0.30197 0.00000 -1.57746 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.73664 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 1.48349 0.00000 16 2 H 1S 0.00000 -0.09079 -0.78106 1.18676 0.65921 17 2S 0.00000 -0.04505 -0.57541 0.53720 -0.28000 18 3PX 0.76298 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.44827 0.76502 -0.80687 -0.48626 20 3PZ 0.00000 0.67655 -0.45841 0.69996 0.42968 21 3 H 1S 0.00000 -0.09079 -0.78106 -1.18676 0.65921 22 2S 0.00000 -0.04505 -0.57541 -0.53720 -0.28000 23 3PX 0.76298 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.44827 -0.76502 -0.80687 0.48626 25 3PZ 0.00000 0.67655 -0.45841 -0.69996 0.42968 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07559 2 2S -0.17529 0.49933 3 2PX 0.00000 0.00000 0.82938 4 2PY 0.00000 0.00000 0.00000 0.52840 5 2PZ -0.04915 0.08098 0.00000 0.00000 0.63931 6 3S -0.23023 0.54033 0.00000 0.00000 0.35957 7 3PX 0.00000 0.00000 0.63697 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25413 0.00000 9 3PZ -0.04694 0.08836 0.00000 0.00000 0.41221 10 4XX -0.01172 -0.00846 0.00000 0.00000 0.00035 11 4YY -0.01418 -0.00177 0.00000 0.00000 -0.00493 12 4ZZ -0.00814 -0.01370 0.00000 0.00000 -0.05177 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03746 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02965 0.00000 16 2 H 1S -0.03843 0.09193 0.00000 0.25098 -0.19565 17 2S 0.01063 -0.02397 0.00000 0.16162 -0.13278 18 3PX 0.00000 0.00000 0.02703 0.00000 0.00000 19 3PY 0.00761 -0.01610 0.00000 -0.00627 0.01637 20 3PZ -0.00743 0.01532 0.00000 0.01629 0.00875 21 3 H 1S -0.03843 0.09193 0.00000 -0.25098 -0.19565 22 2S 0.01063 -0.02397 0.00000 -0.16162 -0.13278 23 3PX 0.00000 0.00000 0.02703 0.00000 0.00000 24 3PY -0.00761 0.01610 0.00000 -0.00627 -0.01637 25 3PZ -0.00743 0.01532 0.00000 -0.01629 0.00875 6 7 8 9 10 6 3S 0.70328 7 3PX 0.00000 0.48919 8 3PY 0.00000 0.00000 0.12222 9 3PZ 0.26845 0.00000 0.00000 0.26846 10 4XX -0.00818 0.00000 0.00000 -0.00038 0.00025 11 4YY -0.00370 0.00000 0.00000 -0.00324 0.00013 12 4ZZ -0.03612 0.00000 0.00000 -0.03389 0.00020 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02877 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01426 0.00000 0.00000 16 2 H 1S 0.00825 0.00000 0.12070 -0.11750 -0.00204 17 2S -0.08189 0.00000 0.07773 -0.08614 0.00007 18 3PX 0.00000 0.02076 0.00000 0.00000 0.00000 19 3PY -0.00922 0.00000 -0.00302 0.00921 0.00031 20 3PZ 0.01933 0.00000 0.00783 0.00670 -0.00023 21 3 H 1S 0.00825 0.00000 -0.12070 -0.11750 -0.00204 22 2S -0.08189 0.00000 -0.07773 -0.08614 0.00007 23 3PX 0.00000 0.02076 0.00000 0.00000 0.00000 24 3PY 0.00922 0.00000 -0.00302 -0.00921 -0.00031 25 3PZ 0.01933 0.00000 -0.00783 0.00670 -0.00023 11 12 13 14 15 11 4YY 0.00015 12 4ZZ 0.00052 0.00440 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00169 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00166 16 2 H 1S 0.00133 0.01423 0.00000 0.00000 -0.01408 17 2S 0.00106 0.01087 0.00000 0.00000 -0.00907 18 3PX 0.00000 0.00000 0.00000 -0.00122 0.00000 19 3PY -0.00010 -0.00108 0.00000 0.00000 0.00035 20 3PZ -0.00009 -0.00090 0.00000 0.00000 -0.00091 21 3 H 1S 0.00133 0.01423 0.00000 0.00000 0.01408 22 2S 0.00106 0.01087 0.00000 0.00000 0.00907 23 3PX 0.00000 0.00000 0.00000 -0.00122 0.00000 24 3PY 0.00010 0.00108 0.00000 0.00000 0.00035 25 3PZ -0.00009 -0.00090 0.00000 0.00000 0.00091 16 17 18 19 20 16 2 H 1S 0.20702 17 2S 0.11571 0.07712 18 3PX 0.00000 0.00000 0.00088 19 3PY -0.01234 -0.00506 0.00000 0.00117 20 3PZ 0.00846 0.00296 0.00000 -0.00050 0.00104 21 3 H 1S -0.03140 -0.03782 0.00000 -0.00638 -0.00701 22 2S -0.03782 -0.02175 0.00000 -0.00122 -0.00701 23 3PX 0.00000 0.00000 0.00088 0.00000 0.00000 24 3PY 0.00638 0.00122 0.00000 -0.00102 0.00011 25 3PZ -0.00701 -0.00701 0.00000 -0.00011 0.00003 21 22 23 24 25 21 3 H 1S 0.20702 22 2S 0.11571 0.07712 23 3PX 0.00000 0.00000 0.00088 24 3PY 0.01234 0.00506 0.00000 0.00117 25 3PZ 0.00846 0.00296 0.00000 0.00050 0.00104 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07559 2 2S -0.04096 0.49933 3 2PX 0.00000 0.00000 0.82938 4 2PY 0.00000 0.00000 0.00000 0.52840 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63931 6 3S -0.03851 0.41261 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31945 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12745 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.20673 10 4XX -0.00039 -0.00463 0.00000 0.00000 0.00000 11 4YY -0.00048 -0.00097 0.00000 0.00000 0.00000 12 4ZZ -0.00027 -0.00750 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 -0.00130 0.02240 0.00000 0.05590 0.03420 17 2S 0.00073 -0.00905 0.00000 0.01880 0.01212 18 3PX 0.00000 0.00000 0.00377 0.00000 0.00000 19 3PY -0.00033 0.00422 0.00000 0.00114 0.00413 20 3PZ -0.00025 0.00315 0.00000 0.00411 -0.00051 21 3 H 1S -0.00130 0.02240 0.00000 0.05590 0.03420 22 2S 0.00073 -0.00905 0.00000 0.01880 0.01212 23 3PX 0.00000 0.00000 0.00377 0.00000 0.00000 24 3PY -0.00033 0.00422 0.00000 0.00114 0.00413 25 3PZ -0.00025 0.00315 0.00000 0.00411 -0.00051 6 7 8 9 10 6 3S 0.70328 7 3PX 0.00000 0.48919 8 3PY 0.00000 0.00000 0.12222 9 3PZ 0.00000 0.00000 0.00000 0.26846 10 4XX -0.00572 0.00000 0.00000 0.00000 0.00025 11 4YY -0.00258 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.02525 0.00000 0.00000 0.00000 0.00007 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 0.00349 0.00000 0.05530 0.04226 -0.00034 17 2S -0.05571 0.00000 0.02949 0.02565 0.00003 18 3PX 0.00000 0.00570 0.00000 0.00000 0.00000 19 3PY 0.00189 0.00000 -0.00009 0.00177 -0.00004 20 3PZ 0.00310 0.00000 0.00151 0.00083 -0.00002 21 3 H 1S 0.00349 0.00000 0.05530 0.04226 -0.00034 22 2S -0.05571 0.00000 0.02949 0.02565 0.00003 23 3PX 0.00000 0.00570 0.00000 0.00000 0.00000 24 3PY 0.00189 0.00000 -0.00009 0.00177 -0.00004 25 3PZ 0.00310 0.00000 0.00151 0.00083 -0.00002 11 12 13 14 15 11 4YY 0.00015 12 4ZZ 0.00017 0.00440 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00169 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00166 16 2 H 1S 0.00054 0.00443 0.00000 0.00000 0.00458 17 2S 0.00047 0.00461 0.00000 0.00000 0.00055 18 3PX 0.00000 0.00000 0.00000 0.00030 0.00000 19 3PY 0.00001 0.00037 0.00000 0.00000 0.00008 20 3PZ -0.00003 0.00001 0.00000 0.00000 0.00005 21 3 H 1S 0.00054 0.00443 0.00000 0.00000 0.00458 22 2S 0.00047 0.00461 0.00000 0.00000 0.00055 23 3PX 0.00000 0.00000 0.00000 0.00030 0.00000 24 3PY 0.00001 0.00037 0.00000 0.00000 0.00008 25 3PZ -0.00003 0.00001 0.00000 0.00000 0.00005 16 17 18 19 20 16 2 H 1S 0.20702 17 2S 0.07617 0.07712 18 3PX 0.00000 0.00000 0.00088 19 3PY 0.00000 0.00000 0.00000 0.00117 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104 21 3 H 1S -0.00160 -0.00845 0.00000 0.00040 0.00000 22 2S -0.00845 -0.01119 0.00000 0.00016 0.00000 23 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 24 3PY 0.00040 0.00016 0.00000 0.00009 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20702 22 2S 0.07617 0.07712 23 3PX 0.00000 0.00000 0.00088 24 3PY 0.00000 0.00000 0.00000 0.00117 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104 Gross orbital populations: 1 1 1 O 1S 1.99265 2 2S 0.89932 3 2PX 1.15637 4 2PY 0.81576 5 2PZ 0.94593 6 3S 0.94937 7 3PX 0.82004 8 3PY 0.42209 9 3PZ 0.61620 10 4XX -0.01112 11 4YY -0.00169 12 4ZZ -0.00952 13 4XY 0.00000 14 4XZ 0.00228 15 4YZ 0.01217 16 2 H 1S 0.49501 17 2S 0.16148 18 3PX 0.01065 19 3PY 0.01496 20 3PZ 0.01297 21 3 H 1S 0.49501 22 2S 0.16148 23 3PX 0.01065 24 3PY 0.01496 25 3PZ 0.01297 Condensed to atoms (all electrons): 1 2 3 1 O 8.041870 0.283988 0.283988 2 H 0.283988 0.439563 -0.028474 3 H 0.283988 -0.028474 0.439563 Mulliken charges: 1 1 O -0.609846 2 H 0.304923 3 H 0.304923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.0908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0428 Tot= 2.0428 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1376 YY= -4.2969 ZZ= -5.9758 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3341 YY= 1.5065 ZZ= -0.1724 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1613 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2979 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1939 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1251 YYYY= -6.1217 ZZZZ= -6.2898 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1265 XXZZ= -1.9555 YYZZ= -1.7369 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.120441545290D+00 E-N=-1.988520190445D+02 KE= 7.582674420188D+01 Symmetry A1 KE= 6.767623361414D+01 Symmetry A2 KE= 1.313015182962D-35 Symmetry B1 KE= 4.592864580520D+00 Symmetry B2 KE= 3.557646007222D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.137986 29.032261 2 (A1)--O -0.997355 2.582822 3 (B2)--O -0.515032 1.778823 4 (A1)--O -0.371020 2.223034 5 (B1)--O -0.291968 2.296432 6 (A1)--V 0.065376 1.165854 7 (B2)--V 0.151266 1.246424 8 (B2)--V 0.756907 2.075153 9 (A1)--V 0.805571 2.979175 10 (B1)--V 0.891352 3.554495 11 (A1)--V 0.893542 2.575735 12 (B2)--V 1.015575 3.171692 13 (A1)--V 1.175382 2.333013 14 (A2)--V 1.529507 2.511201 15 (A1)--V 1.537697 2.496480 16 (B1)--V 1.643652 2.604847 17 (A1)--V 2.238833 3.423937 18 (B2)--V 2.268289 3.112950 19 (B2)--V 2.450295 3.805974 20 (A2)--V 2.641145 3.563275 21 (B1)--V 2.666856 3.556751 22 (A1)--V 3.028055 4.023767 23 (A1)--V 3.307396 6.445783 24 (B2)--V 3.531646 5.582863 25 (A1)--V 3.692994 8.737587 Total kinetic energy from orbitals= 7.582674420188D+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 Analyzing the SCF density Job title: H2O_optmisation Storage needed: 2059 in NPA, 2599 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99992 -18.98559 2 O 1 S Val( 2S) 1.76615 -0.88177 3 O 1 S Ryd( 3S) 0.00295 1.22212 4 O 1 S Ryd( 4S) 0.00000 3.59794 5 O 1 px Val( 2p) 1.99466 -0.28709 6 O 1 px Ryd( 3p) 0.00095 0.89105 7 O 1 py Val( 2p) 1.46322 -0.25321 8 O 1 py Ryd( 3p) 0.00308 1.03009 9 O 1 pz Val( 2p) 1.70558 -0.28275 10 O 1 pz Ryd( 3p) 0.00054 0.93040 11 O 1 dxy Ryd( 3d) 0.00000 1.98156 12 O 1 dxz Ryd( 3d) 0.00229 1.93250 13 O 1 dyz Ryd( 3d) 0.00137 2.87825 14 O 1 dx2y2 Ryd( 3d) 0.00044 2.32317 15 O 1 dz2 Ryd( 3d) 0.00239 2.07272 16 H 2 S Val( 1S) 0.52388 0.14593 17 H 2 S Ryd( 2S) 0.00162 0.58093 18 H 2 px Ryd( 2p) 0.00105 2.28126 19 H 2 py Ryd( 2p) 0.00069 2.78348 20 H 2 pz Ryd( 2p) 0.00099 2.61269 21 H 3 S Val( 1S) 0.52388 0.14593 22 H 3 S Ryd( 2S) 0.00162 0.58093 23 H 3 px Ryd( 2p) 0.00105 2.28126 24 H 3 py Ryd( 2p) 0.00069 2.78348 25 H 3 pz Ryd( 2p) 0.00099 2.61269 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.94354 1.99992 6.92961 0.01401 8.94354 H 2 0.47177 0.00000 0.52388 0.00435 0.52823 H 3 0.47177 0.00000 0.52388 0.00435 0.52823 ======================================================================= * Total * 0.00000 1.99992 7.97738 0.02271 10.00000 Natural Population -------------------------------------------------------- Core 1.99992 ( 99.9958% of 2) Valence 7.97738 ( 99.7172% of 8) Natural Minimal Basis 9.97729 ( 99.7729% of 10) Natural Rydberg Basis 0.02271 ( 0.2271% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.77)2p( 5.16)3d( 0.01) H 2 1S( 0.52) H 3 1S( 0.52) 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 9.99297 0.00703 1 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99992 ( 99.996% of 2) Valence Lewis 7.99306 ( 99.913% of 8) ================== ============================ Total Lewis 9.99297 ( 99.930% of 10) ----------------------------------------------------- Valence non-Lewis 0.00006 ( 0.001% of 10) Rydberg non-Lewis 0.00697 ( 0.070% of 10) ================== ============================ Total non-Lewis 0.00703 ( 0.070% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99903) BD ( 1) O 1 - H 2 ( 73.75%) 0.8588* O 1 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.10%) 0.0000 0.4722 0.0250 0.0000 0.0000 0.0000 0.7060 0.0324 -0.5253 0.0011 0.0000 0.0000 -0.0216 -0.0116 0.0196 ( 26.25%) 0.5123* H 2 s( 99.84%)p 0.00( 0.16%) 0.9992 -0.0005 0.0000 -0.0341 0.0220 2. (1.99903) BD ( 1) O 1 - H 3 ( 73.75%) 0.8588* O 1 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.10%) 0.0000 -0.4722 -0.0250 0.0000 0.0000 0.0000 0.7060 0.0324 0.5253 -0.0011 0.0000 0.0000 -0.0216 0.0116 -0.0196 ( 26.25%) 0.5123* H 3 s( 99.84%)p 0.00( 0.16%) -0.9992 0.0005 0.0000 -0.0341 -0.0220 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. (1.99790) LP ( 1) O 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0338 0.0000 0.0000 0.0000 5. (1.99710) LP ( 2) O 1 s( 55.43%)p 0.80( 44.50%)d 0.00( 0.06%) 0.0001 0.7442 -0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.6669 -0.0163 0.0000 0.0000 0.0000 -0.0046 -0.0251 6. (0.00000) RY*( 1) O 1 s( 99.82%)p 0.00( 0.18%)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( 0.01%)p99.99( 99.99%)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( 0.11%)d99.99( 99.89%) 13. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 14. (0.00000) RY*( 9) O 1 s( 0.02%)p 0.41( 0.01%)d99.99( 99.97%) 15. (0.00000) RY*(10) O 1 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 16. (0.00170) RY*( 1) H 2 s( 92.59%)p 0.08( 7.41%) 0.0064 0.9622 0.0000 -0.0007 -0.2722 17. (0.00105) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 18. (0.00073) RY*( 3) H 2 s( 6.62%)p14.11( 93.38%) -0.0086 0.2571 0.0000 0.3307 0.9080 19. (0.00000) RY*( 4) H 2 s( 0.95%)p99.99( 99.05%) 20. (0.00170) RY*( 1) H 3 s( 92.59%)p 0.08( 7.41%) 0.0064 0.9622 0.0000 0.0007 -0.2722 21. (0.00105) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 22. (0.00073) RY*( 3) H 3 s( 6.62%)p14.11( 93.38%) -0.0086 0.2571 0.0000 -0.3307 0.9080 23. (0.00000) RY*( 4) H 3 s( 0.95%)p99.99( 99.05%) 24. (0.00003) BD*( 1) O 1 - H 2 ( 26.25%) 0.5123* O 1 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.10%) ( 73.75%) -0.8588* H 2 s( 99.84%)p 0.00( 0.16%) 25. (0.00003) BD*( 1) O 1 - H 3 ( 26.25%) 0.5123* O 1 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.10%) ( 73.75%) -0.8588* H 3 s( 99.84%)p 0.00( 0.16%) 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 2 128.1 90.0 125.4 90.0 2.8 -- -- -- 2. BD ( 1) O 1 - H 3 128.1 270.0 125.4 270.0 2.8 -- -- -- 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 1. BD ( 1) O 1 - H 2 / 22. RY*( 3) H 3 0.69 2.98 0.041 2. BD ( 1) O 1 - H 3 / 18. RY*( 3) H 2 0.69 2.98 0.041 4. LP ( 1) O 1 / 17. RY*( 2) H 2 1.82 2.57 0.061 4. LP ( 1) O 1 / 21. RY*( 2) H 3 1.82 2.57 0.061 5. LP ( 2) O 1 / 16. RY*( 1) H 2 1.29 1.39 0.038 5. LP ( 2) O 1 / 18. RY*( 3) H 2 0.51 2.89 0.034 5. LP ( 2) O 1 / 20. RY*( 1) H 3 1.29 1.39 0.038 5. LP ( 2) O 1 / 22. RY*( 3) H 3 0.51 2.89 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2O) 1. BD ( 1) O 1 - H 2 1.99903 -0.70876 22(v) 2. BD ( 1) O 1 - H 3 1.99903 -0.70876 18(v) 3. CR ( 1) O 1 1.99992 -18.98522 4. LP ( 1) O 1 1.99790 -0.28916 17(v),21(v) 5. LP ( 2) O 1 1.99710 -0.61392 16(v),20(v),18(v),22(v) 6. RY*( 1) O 1 0.00000 1.22189 7. RY*( 2) O 1 0.00000 3.59794 8. RY*( 3) O 1 0.00000 0.89161 9. RY*( 4) O 1 0.00000 1.02929 10. RY*( 5) O 1 0.00000 0.93069 11. RY*( 6) O 1 0.00000 1.98156 12. RY*( 7) O 1 0.00000 1.93401 13. RY*( 8) O 1 0.00000 2.87249 14. RY*( 9) O 1 0.00000 2.32017 15. RY*( 10) O 1 0.00000 2.07374 16. RY*( 1) H 2 0.00170 0.77476 17. RY*( 2) H 2 0.00105 2.28126 18. RY*( 3) H 2 0.00073 2.27349 19. RY*( 4) H 2 0.00000 2.91288 20. RY*( 1) H 3 0.00170 0.77476 21. RY*( 2) H 3 0.00105 2.28126 22. RY*( 3) H 3 0.00073 2.27349 23. RY*( 4) H 3 0.00000 2.91288 24. BD*( 1) O 1 - H 2 0.00003 0.47281 25. BD*( 1) O 1 - H 3 0.00003 0.47281 ------------------------------- Total Lewis 9.99297 ( 99.9297%) Valence non-Lewis 0.00006 ( 0.0006%) Rydberg non-Lewis 0.00697 ( 0.0697%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-128|FOpt|RB3LYP|6-31G(d,p)|H2O1|RRP17|16-Ma r-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||H2O_optmisation||0,1|O,-3.3597651128,1.60258 9169,0.|H,-2.3957668493,1.6510403173,0.|H,-3.6358822872,2.5274672538,0 .||Version=EM64W-G09RevD.01|State=1-A1|HF=-76.4197374|RMSD=9.722e-010| RMSF=6.276e-005|Dipole=0.4638547,0.6563392,0.|Quadrupole=0.7042756,0.2 876101,-0.9918856,-0.5883135,0.,0.|PG=C02V [C2(O1),SGV(H2)]||@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 16 11:31:23 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rrp17\1styearlab\H2O_optimisation.chk" --------------- H2O_optmisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-3.3597651128,1.602589169,0. H,0,-2.3957668493,1.6510403173,0. H,0,-3.6358822872,2.5274672538,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9652 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9652 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 103.7454 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 -3.359765 1.602589 0.000000 2 1 0 -2.395767 1.651040 0.000000 3 1 0 -3.635882 2.527467 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.965215 0.000000 3 H 0.965215 1.518555 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 0.119187 2 1 0 0.000000 0.759278 -0.476747 3 1 0 0.000000 -0.759278 -0.476747 --------------------------------------------------------------------- Rotational constants (GHZ): 794.9702377 434.9113813 281.1177912 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 25 basis functions, 42 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1204415453 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= 25 RedAO= T EigKep= 4.10D-02 NBF= 12 2 4 7 NBsUse= 25 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 4 7 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rrp17\1styearlab\H2O_optimisation.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) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=937289. 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) = -76.4197373997 A.U. after 1 cycles NFock= 1 Conv=0.13D-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 25 NBasis= 25 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 25 NOA= 5 NOB= 5 NVA= 20 NVB= 20 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=914458. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.11D-15 1.11D-08 XBig12= 3.34D+00 1.28D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.11D-15 1.11D-08 XBig12= 3.93D-01 3.17D-01. 9 vectors produced by pass 2 Test12= 1.11D-15 1.11D-08 XBig12= 3.68D-03 3.04D-02. 9 vectors produced by pass 3 Test12= 1.11D-15 1.11D-08 XBig12= 5.37D-06 9.24D-04. 7 vectors produced by pass 4 Test12= 1.11D-15 1.11D-08 XBig12= 5.39D-09 2.76D-05. 4 vectors produced by pass 5 Test12= 1.11D-15 1.11D-08 XBig12= 2.01D-12 6.04D-07. 1 vectors produced by pass 6 Test12= 1.11D-15 1.11D-08 XBig12= 6.06D-16 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 48 with 9 vectors. Isotropic polarizability for W= 0.000000 5.35 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) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13799 -0.99736 -0.51503 -0.37102 -0.29197 Alpha virt. eigenvalues -- 0.06538 0.15127 0.75691 0.80557 0.89135 Alpha virt. eigenvalues -- 0.89354 1.01558 1.17538 1.52951 1.53770 Alpha virt. eigenvalues -- 1.64365 2.23883 2.26829 2.45030 2.64115 Alpha virt. eigenvalues -- 2.66686 3.02806 3.30740 3.53165 3.69299 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -19.13799 -0.99736 -0.51503 -0.37102 -0.29197 1 1 O 1S 0.99288 -0.21048 0.00000 -0.08763 0.00000 2 2S 0.02623 0.46759 0.00000 0.17417 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.64396 4 2PY 0.00000 0.00000 0.51401 0.00000 0.00000 5 2PZ -0.00124 -0.11920 0.00000 0.55267 0.00000 6 3S 0.01029 0.42211 0.00000 0.41636 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.49457 8 3PY 0.00000 0.00000 0.24720 0.00000 0.00000 9 3PZ -0.00022 -0.04111 0.00000 0.36406 0.00000 10 4XX -0.00774 -0.00808 0.00000 -0.00144 0.00000 11 4YY -0.00749 0.00018 0.00000 -0.00444 0.00000 12 4ZZ -0.00755 0.00298 0.00000 -0.04621 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02909 15 4YZ 0.00000 0.00000 -0.02884 0.00000 0.00000 16 2 H 1S 0.00015 0.15201 0.24414 -0.14421 0.00000 17 2S -0.00115 0.01775 0.15722 -0.11630 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.02099 19 3PY 0.00028 -0.02106 -0.00610 0.01027 0.00000 20 3PZ -0.00017 0.01244 0.01585 0.01060 0.00000 21 3 H 1S 0.00015 0.15201 -0.24414 -0.14421 0.00000 22 2S -0.00115 0.01775 -0.15722 -0.11630 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.02099 24 3PY -0.00028 0.02106 -0.00610 -0.01027 0.00000 25 3PZ -0.00017 0.01244 -0.01585 0.01060 0.00000 6 7 8 9 10 (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 0.06538 0.15127 0.75691 0.80557 0.89135 1 1 O 1S -0.10114 0.00000 0.00000 0.03726 0.00000 2 2S 0.11764 0.00000 0.00000 -0.08756 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.95967 4 2PY 0.00000 -0.41059 0.20222 0.00000 0.00000 5 2PZ -0.27590 0.00000 0.00000 0.64796 0.00000 6 3S 1.26145 0.00000 0.00000 0.23818 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.03732 8 3PY 0.00000 -0.75857 0.16679 0.00000 0.00000 9 3PZ -0.46997 0.00000 0.00000 -0.55828 0.00000 10 4XX -0.05761 0.00000 0.00000 -0.10858 0.00000 11 4YY -0.05179 0.00000 0.00000 0.26230 0.00000 12 4ZZ -0.03243 0.00000 0.00000 0.09438 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01604 15 4YZ 0.00000 0.01839 0.26563 0.00000 0.00000 16 2 H 1S -0.09027 0.10356 -0.77083 0.56667 0.00000 17 2S -0.96942 1.28675 0.79513 -0.60121 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00201 19 3PY -0.00704 -0.00282 -0.04956 0.16444 0.00000 20 3PZ 0.00435 -0.00375 0.09959 -0.06822 0.00000 21 3 H 1S -0.09027 -0.10356 0.77083 0.56667 0.00000 22 2S -0.96942 -1.28675 -0.79513 -0.60121 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00201 24 3PY 0.00704 -0.00282 -0.04956 -0.16444 0.00000 25 3PZ 0.00435 0.00375 -0.09959 -0.06822 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (A2)--V (A1)--V Eigenvalues -- 0.89354 1.01558 1.17538 1.52951 1.53770 1 1 O 1S 0.01310 0.00000 -0.07683 0.00000 -0.02811 2 2S -0.81659 0.00000 -1.42562 0.00000 -0.32388 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.86442 0.00000 0.00000 0.00000 5 2PZ -0.52967 0.00000 0.35136 0.00000 0.06198 6 3S 1.34972 0.00000 3.52786 0.00000 0.90196 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.79575 0.00000 0.00000 0.00000 9 3PZ 0.80702 0.00000 -0.99040 0.00000 -0.51962 10 4XX -0.32363 0.00000 -0.27774 0.00000 0.24563 11 4YY -0.14742 0.00000 -0.62574 0.00000 0.25567 12 4ZZ -0.27225 0.00000 -0.33348 0.00000 -0.78861 13 4XY 0.00000 0.00000 0.00000 0.68008 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.09106 0.00000 0.00000 0.00000 16 2 H 1S 0.50269 -0.15237 -0.32659 0.00000 -0.23756 17 2S -0.38161 -0.96393 -0.77042 0.00000 -0.15656 18 3PX 0.00000 0.00000 0.00000 0.35068 0.00000 19 3PY 0.01988 0.14483 -0.03371 0.00000 0.18259 20 3PZ 0.03715 -0.09023 -0.11002 0.00000 0.24821 21 3 H 1S 0.50269 0.15237 -0.32659 0.00000 -0.23756 22 2S -0.38161 0.96393 -0.77042 0.00000 -0.15656 23 3PX 0.00000 0.00000 0.00000 -0.35068 0.00000 24 3PY -0.01988 0.14483 0.03371 0.00000 -0.18259 25 3PZ 0.03715 0.09023 -0.11002 0.00000 0.24821 16 17 18 19 20 (B1)--V (A1)--V (B2)--V (B2)--V (A2)--V Eigenvalues -- 1.64365 2.23883 2.26829 2.45030 2.64115 1 1 O 1S 0.00000 -0.04712 0.00000 0.00000 0.00000 2 2S 0.00000 -0.56774 0.00000 0.00000 0.00000 3 2PX 0.01497 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.03786 0.34070 0.00000 5 2PZ 0.00000 0.20872 0.00000 0.00000 0.00000 6 3S 0.00000 1.36654 0.00000 0.00000 0.00000 7 3PX 0.20498 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.47882 -0.48273 0.00000 9 3PZ 0.00000 -0.63716 0.00000 0.00000 0.00000 10 4XX 0.00000 -1.06664 0.00000 0.00000 0.00000 11 4YY 0.00000 0.52144 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.03360 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.88065 14 4XZ 0.78356 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.14533 0.79802 0.00000 16 2 H 1S 0.00000 -0.62442 0.10411 0.53853 0.00000 17 2S 0.00000 -0.09235 0.10309 -0.20195 0.00000 18 3PX -0.30068 0.00000 0.00000 0.00000 -0.70909 19 3PY 0.00000 -0.16128 0.47971 0.33202 0.00000 20 3PZ 0.00000 0.15821 0.58247 -0.23305 0.00000 21 3 H 1S 0.00000 -0.62442 -0.10411 -0.53853 0.00000 22 2S 0.00000 -0.09235 -0.10309 0.20195 0.00000 23 3PX -0.30068 0.00000 0.00000 0.00000 0.70909 24 3PY 0.00000 0.16128 0.47971 0.33202 0.00000 25 3PZ 0.00000 0.15821 -0.58247 0.23305 0.00000 21 22 23 24 25 (B1)--V (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.66686 3.02806 3.30740 3.53165 3.69299 1 1 O 1S 0.00000 0.02050 -0.24685 0.00000 -0.40235 2 2S 0.00000 -0.18180 0.20007 0.00000 0.17015 3 2PX -0.01351 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.69279 0.00000 5 2PZ 0.00000 0.04558 -0.43726 0.00000 0.45872 6 3S 0.00000 0.13217 2.84674 0.00000 2.59935 7 3PX -0.41764 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.34225 0.00000 9 3PZ 0.00000 -0.46155 -0.85936 0.00000 0.11954 10 4XX 0.00000 -0.02077 -1.19139 0.00000 -1.13969 11 4YY 0.00000 -0.74987 -0.04216 0.00000 -1.93867 12 4ZZ 0.00000 0.94833 -0.30197 0.00000 -1.57746 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.73664 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 1.48349 0.00000 16 2 H 1S 0.00000 -0.09079 -0.78106 1.18676 0.65921 17 2S 0.00000 -0.04505 -0.57541 0.53720 -0.28000 18 3PX 0.76298 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.44827 0.76502 -0.80687 -0.48626 20 3PZ 0.00000 0.67655 -0.45841 0.69996 0.42968 21 3 H 1S 0.00000 -0.09079 -0.78106 -1.18676 0.65921 22 2S 0.00000 -0.04505 -0.57541 -0.53720 -0.28000 23 3PX 0.76298 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.44827 -0.76502 -0.80687 0.48626 25 3PZ 0.00000 0.67655 -0.45841 -0.69996 0.42968 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07559 2 2S -0.17529 0.49933 3 2PX 0.00000 0.00000 0.82938 4 2PY 0.00000 0.00000 0.00000 0.52840 5 2PZ -0.04915 0.08098 0.00000 0.00000 0.63931 6 3S -0.23023 0.54033 0.00000 0.00000 0.35957 7 3PX 0.00000 0.00000 0.63697 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25413 0.00000 9 3PZ -0.04694 0.08836 0.00000 0.00000 0.41221 10 4XX -0.01172 -0.00846 0.00000 0.00000 0.00035 11 4YY -0.01418 -0.00177 0.00000 0.00000 -0.00493 12 4ZZ -0.00814 -0.01370 0.00000 0.00000 -0.05177 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03746 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02965 0.00000 16 2 H 1S -0.03843 0.09193 0.00000 0.25098 -0.19565 17 2S 0.01063 -0.02397 0.00000 0.16162 -0.13278 18 3PX 0.00000 0.00000 0.02703 0.00000 0.00000 19 3PY 0.00761 -0.01610 0.00000 -0.00627 0.01637 20 3PZ -0.00743 0.01532 0.00000 0.01629 0.00875 21 3 H 1S -0.03843 0.09193 0.00000 -0.25098 -0.19565 22 2S 0.01063 -0.02397 0.00000 -0.16162 -0.13278 23 3PX 0.00000 0.00000 0.02703 0.00000 0.00000 24 3PY -0.00761 0.01610 0.00000 -0.00627 -0.01637 25 3PZ -0.00743 0.01532 0.00000 -0.01629 0.00875 6 7 8 9 10 6 3S 0.70328 7 3PX 0.00000 0.48919 8 3PY 0.00000 0.00000 0.12222 9 3PZ 0.26845 0.00000 0.00000 0.26846 10 4XX -0.00818 0.00000 0.00000 -0.00038 0.00025 11 4YY -0.00370 0.00000 0.00000 -0.00324 0.00013 12 4ZZ -0.03612 0.00000 0.00000 -0.03389 0.00020 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02877 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01426 0.00000 0.00000 16 2 H 1S 0.00825 0.00000 0.12070 -0.11750 -0.00204 17 2S -0.08189 0.00000 0.07773 -0.08614 0.00007 18 3PX 0.00000 0.02076 0.00000 0.00000 0.00000 19 3PY -0.00922 0.00000 -0.00302 0.00921 0.00031 20 3PZ 0.01933 0.00000 0.00783 0.00670 -0.00023 21 3 H 1S 0.00825 0.00000 -0.12070 -0.11750 -0.00204 22 2S -0.08189 0.00000 -0.07773 -0.08614 0.00007 23 3PX 0.00000 0.02076 0.00000 0.00000 0.00000 24 3PY 0.00922 0.00000 -0.00302 -0.00921 -0.00031 25 3PZ 0.01933 0.00000 -0.00783 0.00670 -0.00023 11 12 13 14 15 11 4YY 0.00015 12 4ZZ 0.00052 0.00440 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00169 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00166 16 2 H 1S 0.00133 0.01423 0.00000 0.00000 -0.01408 17 2S 0.00106 0.01087 0.00000 0.00000 -0.00907 18 3PX 0.00000 0.00000 0.00000 -0.00122 0.00000 19 3PY -0.00010 -0.00108 0.00000 0.00000 0.00035 20 3PZ -0.00009 -0.00090 0.00000 0.00000 -0.00091 21 3 H 1S 0.00133 0.01423 0.00000 0.00000 0.01408 22 2S 0.00106 0.01087 0.00000 0.00000 0.00907 23 3PX 0.00000 0.00000 0.00000 -0.00122 0.00000 24 3PY 0.00010 0.00108 0.00000 0.00000 0.00035 25 3PZ -0.00009 -0.00090 0.00000 0.00000 0.00091 16 17 18 19 20 16 2 H 1S 0.20702 17 2S 0.11571 0.07712 18 3PX 0.00000 0.00000 0.00088 19 3PY -0.01234 -0.00506 0.00000 0.00117 20 3PZ 0.00846 0.00296 0.00000 -0.00050 0.00104 21 3 H 1S -0.03140 -0.03782 0.00000 -0.00638 -0.00701 22 2S -0.03782 -0.02175 0.00000 -0.00122 -0.00701 23 3PX 0.00000 0.00000 0.00088 0.00000 0.00000 24 3PY 0.00638 0.00122 0.00000 -0.00102 0.00011 25 3PZ -0.00701 -0.00701 0.00000 -0.00011 0.00003 21 22 23 24 25 21 3 H 1S 0.20702 22 2S 0.11571 0.07712 23 3PX 0.00000 0.00000 0.00088 24 3PY 0.01234 0.00506 0.00000 0.00117 25 3PZ 0.00846 0.00296 0.00000 0.00050 0.00104 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07559 2 2S -0.04096 0.49933 3 2PX 0.00000 0.00000 0.82938 4 2PY 0.00000 0.00000 0.00000 0.52840 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63931 6 3S -0.03851 0.41261 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.31945 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12745 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.20673 10 4XX -0.00039 -0.00463 0.00000 0.00000 0.00000 11 4YY -0.00048 -0.00097 0.00000 0.00000 0.00000 12 4ZZ -0.00027 -0.00750 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 -0.00130 0.02240 0.00000 0.05590 0.03420 17 2S 0.00073 -0.00905 0.00000 0.01880 0.01212 18 3PX 0.00000 0.00000 0.00377 0.00000 0.00000 19 3PY -0.00033 0.00422 0.00000 0.00114 0.00413 20 3PZ -0.00025 0.00315 0.00000 0.00411 -0.00051 21 3 H 1S -0.00130 0.02240 0.00000 0.05590 0.03420 22 2S 0.00073 -0.00905 0.00000 0.01880 0.01212 23 3PX 0.00000 0.00000 0.00377 0.00000 0.00000 24 3PY -0.00033 0.00422 0.00000 0.00114 0.00413 25 3PZ -0.00025 0.00315 0.00000 0.00411 -0.00051 6 7 8 9 10 6 3S 0.70328 7 3PX 0.00000 0.48919 8 3PY 0.00000 0.00000 0.12222 9 3PZ 0.00000 0.00000 0.00000 0.26846 10 4XX -0.00572 0.00000 0.00000 0.00000 0.00025 11 4YY -0.00258 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.02525 0.00000 0.00000 0.00000 0.00007 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 0.00349 0.00000 0.05530 0.04226 -0.00034 17 2S -0.05571 0.00000 0.02949 0.02565 0.00003 18 3PX 0.00000 0.00570 0.00000 0.00000 0.00000 19 3PY 0.00189 0.00000 -0.00009 0.00177 -0.00004 20 3PZ 0.00310 0.00000 0.00151 0.00083 -0.00002 21 3 H 1S 0.00349 0.00000 0.05530 0.04226 -0.00034 22 2S -0.05571 0.00000 0.02949 0.02565 0.00003 23 3PX 0.00000 0.00570 0.00000 0.00000 0.00000 24 3PY 0.00189 0.00000 -0.00009 0.00177 -0.00004 25 3PZ 0.00310 0.00000 0.00151 0.00083 -0.00002 11 12 13 14 15 11 4YY 0.00015 12 4ZZ 0.00017 0.00440 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00169 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00166 16 2 H 1S 0.00054 0.00443 0.00000 0.00000 0.00458 17 2S 0.00047 0.00461 0.00000 0.00000 0.00055 18 3PX 0.00000 0.00000 0.00000 0.00030 0.00000 19 3PY 0.00001 0.00037 0.00000 0.00000 0.00008 20 3PZ -0.00003 0.00001 0.00000 0.00000 0.00005 21 3 H 1S 0.00054 0.00443 0.00000 0.00000 0.00458 22 2S 0.00047 0.00461 0.00000 0.00000 0.00055 23 3PX 0.00000 0.00000 0.00000 0.00030 0.00000 24 3PY 0.00001 0.00037 0.00000 0.00000 0.00008 25 3PZ -0.00003 0.00001 0.00000 0.00000 0.00005 16 17 18 19 20 16 2 H 1S 0.20702 17 2S 0.07617 0.07712 18 3PX 0.00000 0.00000 0.00088 19 3PY 0.00000 0.00000 0.00000 0.00117 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104 21 3 H 1S -0.00160 -0.00845 0.00000 0.00040 0.00000 22 2S -0.00845 -0.01119 0.00000 0.00016 0.00000 23 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 24 3PY 0.00040 0.00016 0.00000 0.00009 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20702 22 2S 0.07617 0.07712 23 3PX 0.00000 0.00000 0.00088 24 3PY 0.00000 0.00000 0.00000 0.00117 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104 Gross orbital populations: 1 1 1 O 1S 1.99265 2 2S 0.89932 3 2PX 1.15637 4 2PY 0.81576 5 2PZ 0.94593 6 3S 0.94937 7 3PX 0.82004 8 3PY 0.42209 9 3PZ 0.61620 10 4XX -0.01112 11 4YY -0.00169 12 4ZZ -0.00952 13 4XY 0.00000 14 4XZ 0.00228 15 4YZ 0.01217 16 2 H 1S 0.49501 17 2S 0.16148 18 3PX 0.01065 19 3PY 0.01496 20 3PZ 0.01297 21 3 H 1S 0.49501 22 2S 0.16148 23 3PX 0.01065 24 3PY 0.01496 25 3PZ 0.01297 Condensed to atoms (all electrons): 1 2 3 1 O 8.041870 0.283988 0.283988 2 H 0.283988 0.439563 -0.028474 3 H 0.283988 -0.028474 0.439563 Mulliken charges: 1 1 O -0.609846 2 H 0.304923 3 H 0.304923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 APT charges: 1 1 O -0.481651 2 H 0.240825 3 H 0.240825 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.0908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0428 Tot= 2.0428 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1376 YY= -4.2969 ZZ= -5.9758 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3341 YY= 1.5065 ZZ= -0.1724 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1613 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2979 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1939 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1251 YYYY= -6.1217 ZZZZ= -6.2898 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1265 XXZZ= -1.9555 YYZZ= -1.7369 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.120441545290D+00 E-N=-1.988520189923D+02 KE= 7.582674417704D+01 Symmetry A1 KE= 6.767623360208D+01 Symmetry A2 KE= 1.013668230824D-36 Symmetry B1 KE= 4.592864572605D+00 Symmetry B2 KE= 3.557646002364D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.137986 29.032261 2 (A1)--O -0.997355 2.582822 3 (B2)--O -0.515032 1.778823 4 (A1)--O -0.371020 2.223034 5 (B1)--O -0.291968 2.296432 6 (A1)--V 0.065376 1.165854 7 (B2)--V 0.151266 1.246424 8 (B2)--V 0.756907 2.075153 9 (A1)--V 0.805571 2.979175 10 (B1)--V 0.891352 3.554495 11 (A1)--V 0.893542 2.575735 12 (B2)--V 1.015575 3.171692 13 (A1)--V 1.175382 2.333013 14 (A2)--V 1.529507 2.511201 15 (A1)--V 1.537697 2.496480 16 (B1)--V 1.643652 2.604847 17 (A1)--V 2.238833 3.423937 18 (B2)--V 2.268289 3.112950 19 (B2)--V 2.450295 3.805974 20 (A2)--V 2.641145 3.563275 21 (B1)--V 2.666856 3.556751 22 (A1)--V 3.028055 4.023767 23 (A1)--V 3.307396 6.445783 24 (B2)--V 3.531646 5.582863 25 (A1)--V 3.692994 8.737587 Total kinetic energy from orbitals= 7.582674417704D+01 Exact polarizability: 2.994 0.000 7.508 0.000 0.000 5.558 Approx polarizability: 3.295 0.000 9.173 0.000 0.000 6.978 ******************************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 Analyzing the SCF density Job title: H2O_optmisation Storage needed: 2059 in NPA, 2599 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99992 -18.98559 2 O 1 S Val( 2S) 1.76615 -0.88177 3 O 1 S Ryd( 3S) 0.00295 1.22212 4 O 1 S Ryd( 4S) 0.00000 3.59794 5 O 1 px Val( 2p) 1.99466 -0.28709 6 O 1 px Ryd( 3p) 0.00095 0.89105 7 O 1 py Val( 2p) 1.46322 -0.25321 8 O 1 py Ryd( 3p) 0.00308 1.03009 9 O 1 pz Val( 2p) 1.70558 -0.28275 10 O 1 pz Ryd( 3p) 0.00054 0.93040 11 O 1 dxy Ryd( 3d) 0.00000 1.98156 12 O 1 dxz Ryd( 3d) 0.00229 1.93250 13 O 1 dyz Ryd( 3d) 0.00137 2.87825 14 O 1 dx2y2 Ryd( 3d) 0.00044 2.32317 15 O 1 dz2 Ryd( 3d) 0.00239 2.07272 16 H 2 S Val( 1S) 0.52388 0.14593 17 H 2 S Ryd( 2S) 0.00162 0.58093 18 H 2 px Ryd( 2p) 0.00105 2.28126 19 H 2 py Ryd( 2p) 0.00069 2.78348 20 H 2 pz Ryd( 2p) 0.00099 2.61269 21 H 3 S Val( 1S) 0.52388 0.14593 22 H 3 S Ryd( 2S) 0.00162 0.58093 23 H 3 px Ryd( 2p) 0.00105 2.28126 24 H 3 py Ryd( 2p) 0.00069 2.78348 25 H 3 pz Ryd( 2p) 0.00099 2.61269 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.94354 1.99992 6.92961 0.01401 8.94354 H 2 0.47177 0.00000 0.52388 0.00435 0.52823 H 3 0.47177 0.00000 0.52388 0.00435 0.52823 ======================================================================= * Total * 0.00000 1.99992 7.97738 0.02271 10.00000 Natural Population -------------------------------------------------------- Core 1.99992 ( 99.9958% of 2) Valence 7.97738 ( 99.7172% of 8) Natural Minimal Basis 9.97729 ( 99.7729% of 10) Natural Rydberg Basis 0.02271 ( 0.2271% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.77)2p( 5.16)3d( 0.01) H 2 1S( 0.52) H 3 1S( 0.52) 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 9.99297 0.00703 1 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99992 ( 99.996% of 2) Valence Lewis 7.99306 ( 99.913% of 8) ================== ============================ Total Lewis 9.99297 ( 99.930% of 10) ----------------------------------------------------- Valence non-Lewis 0.00006 ( 0.001% of 10) Rydberg non-Lewis 0.00697 ( 0.070% of 10) ================== ============================ Total non-Lewis 0.00703 ( 0.070% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99903) BD ( 1) O 1 - H 2 ( 73.75%) 0.8588* O 1 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.10%) 0.0000 0.4722 0.0250 0.0000 0.0000 0.0000 0.7060 0.0324 -0.5253 0.0011 0.0000 0.0000 -0.0216 -0.0116 0.0196 ( 26.25%) 0.5123* H 2 s( 99.84%)p 0.00( 0.16%) 0.9992 -0.0005 0.0000 -0.0341 0.0220 2. (1.99903) BD ( 1) O 1 - H 3 ( 73.75%) 0.8588* O 1 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.10%) 0.0000 -0.4722 -0.0250 0.0000 0.0000 0.0000 0.7060 0.0324 0.5253 -0.0011 0.0000 0.0000 -0.0216 0.0116 -0.0196 ( 26.25%) 0.5123* H 3 s( 99.84%)p 0.00( 0.16%) -0.9992 0.0005 0.0000 -0.0341 -0.0220 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. (1.99790) LP ( 1) O 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0338 0.0000 0.0000 0.0000 5. (1.99710) LP ( 2) O 1 s( 55.43%)p 0.80( 44.50%)d 0.00( 0.06%) 0.0001 0.7442 -0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.6669 -0.0163 0.0000 0.0000 0.0000 -0.0046 -0.0251 6. (0.00000) RY*( 1) O 1 s( 99.82%)p 0.00( 0.18%)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( 0.01%)p99.99( 99.99%)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( 0.11%)d99.99( 99.89%) 13. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 14. (0.00000) RY*( 9) O 1 s( 0.02%)p 0.41( 0.01%)d99.99( 99.97%) 15. (0.00000) RY*(10) O 1 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 16. (0.00170) RY*( 1) H 2 s( 92.59%)p 0.08( 7.41%) 0.0064 0.9622 0.0000 -0.0007 -0.2722 17. (0.00105) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 18. (0.00073) RY*( 3) H 2 s( 6.62%)p14.11( 93.38%) -0.0086 0.2571 0.0000 0.3307 0.9080 19. (0.00000) RY*( 4) H 2 s( 0.95%)p99.99( 99.05%) 20. (0.00170) RY*( 1) H 3 s( 92.59%)p 0.08( 7.41%) 0.0064 0.9622 0.0000 0.0007 -0.2722 21. (0.00105) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 22. (0.00073) RY*( 3) H 3 s( 6.62%)p14.11( 93.38%) -0.0086 0.2571 0.0000 -0.3307 0.9080 23. (0.00000) RY*( 4) H 3 s( 0.95%)p99.99( 99.05%) 24. (0.00003) BD*( 1) O 1 - H 2 ( 26.25%) 0.5123* O 1 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.10%) ( 73.75%) -0.8588* H 2 s( 99.84%)p 0.00( 0.16%) 25. (0.00003) BD*( 1) O 1 - H 3 ( 26.25%) 0.5123* O 1 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.10%) ( 73.75%) -0.8588* H 3 s( 99.84%)p 0.00( 0.16%) 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 2 128.1 90.0 125.4 90.0 2.8 -- -- -- 2. BD ( 1) O 1 - H 3 128.1 270.0 125.4 270.0 2.8 -- -- -- 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 1. BD ( 1) O 1 - H 2 / 22. RY*( 3) H 3 0.69 2.98 0.041 2. BD ( 1) O 1 - H 3 / 18. RY*( 3) H 2 0.69 2.98 0.041 4. LP ( 1) O 1 / 17. RY*( 2) H 2 1.82 2.57 0.061 4. LP ( 1) O 1 / 21. RY*( 2) H 3 1.82 2.57 0.061 5. LP ( 2) O 1 / 16. RY*( 1) H 2 1.29 1.39 0.038 5. LP ( 2) O 1 / 18. RY*( 3) H 2 0.51 2.89 0.034 5. LP ( 2) O 1 / 20. RY*( 1) H 3 1.29 1.39 0.038 5. LP ( 2) O 1 / 22. RY*( 3) H 3 0.51 2.89 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2O) 1. BD ( 1) O 1 - H 2 1.99903 -0.70876 22(v) 2. BD ( 1) O 1 - H 3 1.99903 -0.70876 18(v) 3. CR ( 1) O 1 1.99992 -18.98522 4. LP ( 1) O 1 1.99790 -0.28916 17(v),21(v) 5. LP ( 2) O 1 1.99710 -0.61392 16(v),20(v),18(v),22(v) 6. RY*( 1) O 1 0.00000 1.22189 7. RY*( 2) O 1 0.00000 3.59794 8. RY*( 3) O 1 0.00000 0.89161 9. RY*( 4) O 1 0.00000 1.02929 10. RY*( 5) O 1 0.00000 0.93069 11. RY*( 6) O 1 0.00000 1.98156 12. RY*( 7) O 1 0.00000 1.93401 13. RY*( 8) O 1 0.00000 2.87249 14. RY*( 9) O 1 0.00000 2.32017 15. RY*( 10) O 1 0.00000 2.07374 16. RY*( 1) H 2 0.00170 0.77476 17. RY*( 2) H 2 0.00105 2.28126 18. RY*( 3) H 2 0.00073 2.27349 19. RY*( 4) H 2 0.00000 2.91288 20. RY*( 1) H 3 0.00170 0.77476 21. RY*( 2) H 3 0.00105 2.28126 22. RY*( 3) H 3 0.00073 2.27349 23. RY*( 4) H 3 0.00000 2.91288 24. BD*( 1) O 1 - H 2 0.00003 0.47281 25. BD*( 1) O 1 - H 3 0.00003 0.47281 ------------------------------- Total Lewis 9.99297 ( 99.9297%) Valence non-Lewis 0.00006 ( 0.0006%) Rydberg non-Lewis 0.00697 ( 0.0697%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 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 --- -34.5476 -33.7017 -30.4268 0.0010 0.0012 0.0023 Low frequencies --- 1664.9991 3801.0493 3914.2274 Diagonal vibrational polarizability: 0.0000000 0.0355642 0.6859575 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 -- 1664.9991 3801.0493 3914.2274 Red. masses -- 1.0827 1.0452 1.0811 Frc consts -- 1.7684 8.8969 9.7591 IR Inten -- 70.3477 1.6431 20.2475 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 -- 2.27020 4.14968 6.41988 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) 38.15251 20.87243 13.49151 Rotational constants (GHZ): 794.97024 434.91138 281.11779 Zero-point vibrational energy 56106.5 (Joules/Mol) 13.40978 (Kcal/Mol) Vibrational temperatures: 2395.56 5468.86 5631.69 (Kelvin) Zero-point correction= 0.021370 (Hartree/Particle) Thermal correction to Energy= 0.024205 Thermal correction to Enthalpy= 0.025149 Thermal correction to Gibbs Free Energy= 0.003713 Sum of electronic and zero-point Energies= -76.398368 Sum of electronic and thermal Energies= -76.395533 Sum of electronic and thermal Enthalpies= -76.394588 Sum of electronic and thermal Free Energies= -76.416024 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.189 6.003 45.116 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.502 Vibrational 13.411 0.042 0.006 Q Log10(Q) Ln(Q) Total Bot 0.195922D-01 -1.707918 -3.932626 Total V=0 0.132284D+09 8.121506 18.700458 Vib (Bot) 0.148155D-09 -9.829283 -22.632760 Vib (V=0) 0.100032D+01 0.000141 0.000324 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.440168D+02 1.643619 3.784572 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000072669 -0.000102825 0.000000000 2 1 0.000098697 0.000007339 0.000000000 3 1 -0.000026028 0.000095486 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102825 RMS 0.000062755 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098941 RMS 0.000080824 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 0.53477 R2 -0.00731 0.53477 A1 0.03252 0.03252 0.16728 ITU= 0 Eigenvalues --- 0.16150 0.53323 0.54208 Angle between quadratic step and forces= 18.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011955 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.53D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82399 0.00010 0.00000 0.00019 0.00019 1.82419 R2 1.82399 0.00010 0.00000 0.00019 0.00019 1.82419 A1 1.81070 0.00000 0.00000 -0.00010 -0.00010 1.81060 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000115 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.939669D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9652 -DE/DX = 0.0001 ! ! R2 R(1,3) 0.9652 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 103.7454 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-128|Freq|RB3LYP|6-31G(d,p)|H2O1|RRP17|16-Ma r-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||H2O_optmisation||0,1|O,-3.3597651128,1.602589169,0.|H,-2.3 957668493,1.6510403173,0.|H,-3.6358822872,2.5274672538,0.||Version=EM6 4W-G09RevD.01|State=1-A1|HF=-76.4197374|RMSD=1.273e-010|RMSF=6.276e-00 5|ZeroPoint=0.0213698|Thermal=0.0242049|Dipole=0.4638547,0.6563392,0.| DipoleDeriv=-0.3795771,0.0393532,0.,0.0393532,-0.3517057,0.,0.,0.,-0.7 136701,0.0918333,-0.0380844,0.,-0.0706445,0.2738081,0.,0.,0.,0.356835, 0.2877438,-0.0012689,0.,0.0312912,0.0778975,0.,0.,0.,0.356835|Polar=6. 8583969,-0.9191087,6.20745,0.,0.,2.9936943|PG=C02V [C2(O1),SGV(H2)]|NI mag=0||0.59969542,-0.10067285,0.52839517,0.,0.,-0.00007694,-0.51768371 ,0.00540064,0.,0.53532995,-0.05900734,-0.04636158,0.,0.00655256,0.0496 6545,0.,0.,0.00003847,0.,0.,-0.00003689,-0.08201171,0.09527221,0.,-0.0 1764624,0.05245478,0.,0.09965794,0.15968019,-0.48203359,0.,-0.01195319 ,-0.00330387,0.,-0.14772700,0.48533746,0.,0.,0.00003847,0.,0.,-0.00000 158,0.,0.,-0.00003689||0.00007267,0.00010282,0.,-0.00009870,-0.0000073 4,0.,0.00002603,-0.00009549,0.|||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 16 11:31:38 2018.