Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4252. 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 07-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\fiw17\1styearlab\FWittmann_H20_Optimisation_1.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; --------------------------- FWitmann_H20_Optimisation_1 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. -0.12697 H 0. -0.89831 0.50789 H 0. 0.89831 0.50789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1 estimate D2E/DX2 ! ! R2 R(1,3) 1.1 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 0.000000 0.000000 -0.126972 2 1 0 0.000000 -0.898306 0.507888 3 1 0 0.000000 0.898306 0.507888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.100000 0.000000 3 H 1.100000 1.796611 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 0.126972 2 1 0 0.000000 0.898306 -0.507888 3 1 0 0.000000 -0.898306 -0.507888 --------------------------------------------------------------------- Rotational constants (GHZ): 700.4738515 310.7089310 215.2365382 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 7.9916648602 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= 5.04D-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) = -76.3924273969 A.U. after 10 cycles NFock= 10 Conv=0.73D-09 -V/T= 2.0125 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.15487 -0.94507 -0.47804 -0.35192 -0.28209 Alpha virt. eigenvalues -- 0.02307 0.10267 0.71335 0.72965 0.88626 Alpha virt. eigenvalues -- 0.89105 1.02323 1.12431 1.52264 1.58208 Alpha virt. eigenvalues -- 1.66740 2.05505 2.09734 2.22468 2.48135 Alpha virt. eigenvalues -- 2.52022 2.76553 3.11514 3.41396 3.64507 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -19.15487 -0.94507 -0.47804 -0.35192 -0.28209 1 1 O 1S 0.99296 -0.21504 0.00000 -0.07943 0.00000 2 2S 0.02610 0.48417 0.00000 0.15702 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.64814 4 2PY 0.00000 0.00000 0.49689 0.00000 0.00000 5 2PZ -0.00098 -0.09360 0.00000 0.54598 0.00000 6 3S 0.00936 0.47077 0.00000 0.38129 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.49487 8 3PY 0.00000 0.00000 0.26121 0.00000 0.00000 9 3PZ 0.00012 -0.04453 0.00000 0.36777 0.00000 10 4XX -0.00750 -0.00954 0.00000 -0.00310 0.00000 11 4YY -0.00769 0.00522 0.00000 -0.00623 0.00000 12 4ZZ -0.00760 0.00301 0.00000 -0.04043 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02475 15 4YZ 0.00000 0.00000 -0.02544 0.00000 0.00000 16 2 H 1S 0.00041 0.11621 0.23223 -0.15122 0.00000 17 2S -0.00085 0.02144 0.17877 -0.15267 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.01816 19 3PY -0.00012 -0.01621 -0.00964 0.01097 0.00000 20 3PZ 0.00008 0.00988 0.01424 0.00754 0.00000 21 3 H 1S 0.00041 0.11621 -0.23223 -0.15122 0.00000 22 2S -0.00085 0.02144 -0.17877 -0.15267 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.01816 24 3PY 0.00012 0.01621 -0.00964 -0.01097 0.00000 25 3PZ 0.00008 0.00988 -0.01424 0.00754 0.00000 6 7 8 9 10 (A1)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 0.02307 0.10267 0.71335 0.72965 0.88626 1 1 O 1S -0.09517 0.00000 -0.02450 0.00000 -0.00312 2 2S 0.13593 0.00000 0.25128 0.00000 -0.77477 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.44963 0.00000 0.30102 0.00000 5 2PZ -0.32596 0.00000 -0.40702 0.00000 -0.72748 6 3S 0.98124 0.00000 -0.62660 0.00000 1.37892 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.68434 0.00000 -0.17102 0.00000 9 3PZ -0.45073 0.00000 0.29094 0.00000 0.84161 10 4XX -0.04301 0.00000 0.14891 0.00000 -0.27532 11 4YY -0.04660 0.00000 -0.15948 0.00000 -0.21190 12 4ZZ -0.02355 0.00000 0.02421 0.00000 -0.28534 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 0.00599 0.00000 0.22863 0.00000 16 2 H 1S -0.14214 0.13604 -0.75438 -0.78814 0.23087 17 2S -0.83224 1.01272 0.77886 0.96903 -0.22767 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY -0.01077 0.00443 -0.10095 -0.03325 -0.01389 20 3PZ 0.00239 -0.01048 0.02403 0.07659 0.06145 21 3 H 1S -0.14214 -0.13604 -0.75438 0.78814 0.23087 22 2S -0.83224 -1.01272 0.77886 -0.96903 -0.22767 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.01077 0.00443 0.10095 -0.03325 0.01389 25 3PZ 0.00239 0.01048 0.02403 -0.07659 0.06145 11 12 13 14 15 (B1)--V (B2)--V (A1)--V (A2)--V (A1)--V Eigenvalues -- 0.89105 1.02323 1.12431 1.52264 1.58208 1 1 O 1S 0.00000 0.00000 -0.06852 0.00000 0.02032 2 2S 0.00000 0.00000 -1.37636 0.00000 0.29749 3 2PX -0.95479 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.87195 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.42118 0.00000 -0.14116 6 3S 0.00000 0.00000 3.13484 0.00000 -0.70555 7 3PX 1.02096 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.63177 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.90735 0.00000 0.47161 10 4XX 0.00000 0.00000 -0.30328 0.00000 -0.26480 11 4YY 0.00000 0.00000 -0.61681 0.00000 -0.30198 12 4ZZ 0.00000 0.00000 -0.33035 0.00000 0.82723 13 4XY 0.00000 0.00000 0.00000 0.69393 0.00000 14 4XZ -0.01760 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.05563 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.20805 -0.27764 0.00000 0.21576 17 2S 0.00000 -0.62791 -0.62447 0.00000 0.09646 18 3PX 0.03464 0.00000 0.00000 0.37409 0.00000 19 3PY 0.00000 0.14066 -0.02394 0.00000 -0.16279 20 3PZ 0.00000 -0.02162 -0.11504 0.00000 -0.26756 21 3 H 1S 0.00000 0.20805 -0.27764 0.00000 0.21576 22 2S 0.00000 0.62791 -0.62447 0.00000 0.09646 23 3PX 0.03464 0.00000 0.00000 -0.37409 0.00000 24 3PY 0.00000 0.14066 0.02394 0.00000 0.16279 25 3PZ 0.00000 0.02162 -0.11504 0.00000 -0.26756 16 17 18 19 20 (B1)--V (A1)--V (B2)--V (B2)--V (B1)--V Eigenvalues -- 1.66740 2.05505 2.09734 2.22468 2.48135 1 1 O 1S 0.00000 0.00762 0.00000 0.00000 0.00000 2 2S 0.00000 0.39807 0.00000 0.00000 0.00000 3 2PX -0.04448 0.00000 0.00000 0.00000 0.07956 4 2PY 0.00000 0.00000 -0.29890 0.19258 0.00000 5 2PZ 0.00000 -0.22038 0.00000 0.00000 0.00000 6 3S 0.00000 -0.65871 0.00000 0.00000 0.00000 7 3PX 0.21796 0.00000 0.00000 0.00000 -0.37301 8 3PY 0.00000 0.00000 0.58146 0.06396 0.00000 9 3PZ 0.00000 0.37522 0.00000 0.00000 0.00000 10 4XX 0.00000 0.92267 0.00000 0.00000 0.00000 11 4YY 0.00000 -0.48365 0.00000 0.00000 0.00000 12 4ZZ 0.00000 -0.13032 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.80771 0.00000 0.00000 0.00000 0.63961 15 4YZ 0.00000 0.00000 -0.33548 0.61215 0.00000 16 2 H 1S 0.00000 0.43164 -0.37989 0.27269 0.00000 17 2S 0.00000 -0.05433 0.08038 -0.25745 0.00000 18 3PX -0.31482 0.00000 0.00000 0.00000 0.69908 19 3PY 0.00000 0.17570 -0.52407 0.00142 0.00000 20 3PZ 0.00000 -0.20430 -0.32979 -0.55434 0.00000 21 3 H 1S 0.00000 0.43164 0.37989 -0.27269 0.00000 22 2S 0.00000 -0.05433 -0.08038 0.25745 0.00000 23 3PX -0.31482 0.00000 0.00000 0.00000 0.69908 24 3PY 0.00000 -0.17570 -0.52407 0.00142 0.00000 25 3PZ 0.00000 -0.20430 0.32979 0.55434 0.00000 21 22 23 24 25 (A2)--V (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.52022 2.76553 3.11514 3.41396 3.64507 1 1 O 1S 0.00000 -0.00046 -0.24125 0.00000 -0.39005 2 2S 0.00000 -0.10913 -0.14816 0.00000 0.47648 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.28131 0.00000 5 2PZ 0.00000 0.06493 -0.17195 0.00000 0.21711 6 3S 0.00000 0.24088 2.67671 0.00000 2.41719 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.23604 0.00000 9 3PZ 0.00000 -0.41403 -0.75035 0.00000 0.07206 10 4XX 0.00000 -0.08049 -1.21913 0.00000 -1.14317 11 4YY 0.00000 -0.60485 0.13084 0.00000 -1.77553 12 4ZZ 0.00000 0.74016 -0.51278 0.00000 -1.42221 13 4XY 0.79831 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 1.29212 0.00000 16 2 H 1S 0.00000 -0.06557 -0.54055 0.78521 0.36070 17 2S 0.00000 -0.08838 -0.53014 0.46816 -0.21174 18 3PX -0.64843 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.46531 0.69038 -0.77024 -0.39716 20 3PZ 0.00000 0.54971 -0.46130 0.57530 0.32312 21 3 H 1S 0.00000 -0.06557 -0.54055 -0.78521 0.36070 22 2S 0.00000 -0.08838 -0.53014 -0.46816 -0.21174 23 3PX 0.64843 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.46531 -0.69038 -0.77024 0.39716 25 3PZ 0.00000 0.54971 -0.46130 -0.57530 0.32312 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07706 2 2S -0.18134 0.51951 3 2PX 0.00000 0.00000 0.84016 4 2PY 0.00000 0.00000 0.00000 0.49380 5 2PZ -0.04843 0.08077 0.00000 0.00000 0.61372 6 3S -0.24446 0.57609 0.00000 0.00000 0.32820 7 3PX 0.00000 0.00000 0.64149 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25959 0.00000 9 3PZ -0.03903 0.07238 0.00000 0.00000 0.40993 10 4XX -0.01030 -0.01060 0.00000 0.00000 -0.00158 11 4YY -0.01652 0.00270 0.00000 0.00000 -0.00777 12 4ZZ -0.00996 -0.01017 0.00000 0.00000 -0.04469 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03208 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02529 0.00000 16 2 H 1S -0.02515 0.06507 0.00000 0.23079 -0.18688 17 2S 0.01334 -0.02722 0.00000 0.17766 -0.17072 18 3PX 0.00000 0.00000 0.02354 0.00000 0.00000 19 3PY 0.00499 -0.01225 0.00000 -0.00958 0.01501 20 3PZ -0.00528 0.01194 0.00000 0.01416 0.00639 21 3 H 1S -0.02515 0.06507 0.00000 -0.23079 -0.18688 22 2S 0.01334 -0.02722 0.00000 -0.17766 -0.17072 23 3PX 0.00000 0.00000 0.02354 0.00000 0.00000 24 3PY -0.00499 0.01225 0.00000 -0.00958 -0.01501 25 3PZ -0.00528 0.01194 0.00000 -0.01416 0.00639 6 7 8 9 10 6 3S 0.73419 7 3PX 0.00000 0.48980 8 3PY 0.00000 0.00000 0.13646 9 3PZ 0.23853 0.00000 0.00000 0.27447 10 4XX -0.01148 0.00000 0.00000 -0.00143 0.00031 11 4YY 0.00002 0.00000 0.00000 -0.00505 0.00005 12 4ZZ -0.02813 0.00000 0.00000 -0.03000 0.00031 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02450 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01329 0.00000 0.00000 16 2 H 1S -0.00589 0.00000 0.12132 -0.12158 -0.00129 17 2S -0.09625 0.00000 0.09339 -0.11420 0.00055 18 3PX 0.00000 0.01797 0.00000 0.00000 0.00000 19 3PY -0.00690 0.00000 -0.00503 0.00951 0.00024 20 3PZ 0.01505 0.00000 0.00744 0.00467 -0.00024 21 3 H 1S -0.00589 0.00000 -0.12132 -0.12158 -0.00129 22 2S -0.09625 0.00000 -0.09339 -0.11420 0.00055 23 3PX 0.00000 0.01797 0.00000 0.00000 0.00000 24 3PY 0.00690 0.00000 -0.00503 -0.00951 -0.00024 25 3PZ 0.01505 0.00000 -0.00744 0.00467 -0.00024 11 12 13 14 15 11 4YY 0.00025 12 4ZZ 0.00065 0.00340 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00123 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00129 16 2 H 1S 0.00309 0.01292 0.00000 0.00000 -0.01182 17 2S 0.00214 0.01249 0.00000 0.00000 -0.00910 18 3PX 0.00000 0.00000 0.00000 -0.00090 0.00000 19 3PY -0.00030 -0.00098 0.00000 0.00000 0.00049 20 3PZ 0.00001 -0.00055 0.00000 0.00000 -0.00072 21 3 H 1S 0.00309 0.01292 0.00000 0.00000 0.01182 22 2S 0.00214 0.01249 0.00000 0.00000 0.00910 23 3PX 0.00000 0.00000 0.00000 -0.00090 0.00000 24 3PY 0.00030 0.00098 0.00000 0.00000 0.00049 25 3PZ 0.00001 -0.00055 0.00000 0.00000 0.00072 16 17 18 19 20 16 2 H 1S 0.18061 17 2S 0.13419 0.11146 18 3PX 0.00000 0.00000 0.00066 19 3PY -0.01156 -0.00749 0.00000 0.00095 20 3PZ 0.00663 0.00321 0.00000 -0.00043 0.00071 21 3 H 1S -0.03512 -0.03188 0.00000 -0.00261 -0.00660 22 2S -0.03188 -0.01638 0.00000 -0.00060 -0.00697 23 3PX 0.00000 0.00000 0.00066 0.00000 0.00000 24 3PY 0.00261 0.00060 0.00000 -0.00058 -0.00012 25 3PZ -0.00660 -0.00697 0.00000 0.00012 -0.00010 21 22 23 24 25 21 3 H 1S 0.18061 22 2S 0.13419 0.11146 23 3PX 0.00000 0.00000 0.00066 24 3PY 0.01156 0.00749 0.00000 0.00095 25 3PZ 0.00663 0.00321 0.00000 0.00043 0.00071 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07706 2 2S -0.04238 0.51951 3 2PX 0.00000 0.00000 0.84016 4 2PY 0.00000 0.00000 0.00000 0.49380 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61372 6 3S -0.04089 0.43993 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.32172 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13019 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.20559 10 4XX -0.00035 -0.00580 0.00000 0.00000 0.00000 11 4YY -0.00055 0.00148 0.00000 0.00000 0.00000 12 4ZZ -0.00033 -0.00557 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 -0.00047 0.01059 0.00000 0.03900 0.02232 17 2S 0.00078 -0.00896 0.00000 0.02125 0.01443 18 3PX 0.00000 0.00000 0.00189 0.00000 0.00000 19 3PY -0.00010 0.00230 0.00000 0.00167 0.00271 20 3PZ -0.00007 0.00158 0.00000 0.00255 -0.00030 21 3 H 1S -0.00047 0.01059 0.00000 0.03900 0.02232 22 2S 0.00078 -0.00896 0.00000 0.02125 0.01443 23 3PX 0.00000 0.00000 0.00189 0.00000 0.00000 24 3PY -0.00010 0.00230 0.00000 0.00167 0.00271 25 3PZ -0.00007 0.00158 0.00000 0.00255 -0.00030 6 7 8 9 10 6 3S 0.73419 7 3PX 0.00000 0.48980 8 3PY 0.00000 0.00000 0.13646 9 3PZ 0.00000 0.00000 0.00000 0.27447 10 4XX -0.00803 0.00000 0.00000 0.00000 0.00031 11 4YY 0.00001 0.00000 0.00000 0.00000 0.00002 12 4ZZ -0.01967 0.00000 0.00000 0.00000 0.00010 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 -0.00205 0.00000 0.05405 0.03827 -0.00015 17 2S -0.05923 0.00000 0.03791 0.03277 0.00019 18 3PX 0.00000 0.00398 0.00000 0.00000 0.00000 19 3PY 0.00135 0.00000 0.00028 0.00186 -0.00002 20 3PZ 0.00208 0.00000 0.00145 0.00039 -0.00002 21 3 H 1S -0.00205 0.00000 0.05405 0.03827 -0.00015 22 2S -0.05923 0.00000 0.03791 0.03277 0.00019 23 3PX 0.00000 0.00398 0.00000 0.00000 0.00000 24 3PY 0.00135 0.00000 0.00028 0.00186 -0.00002 25 3PZ 0.00208 0.00000 0.00145 0.00039 -0.00002 11 12 13 14 15 11 4YY 0.00025 12 4ZZ 0.00022 0.00340 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00123 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00129 16 2 H 1S 0.00104 0.00291 0.00000 0.00000 0.00322 17 2S 0.00086 0.00468 0.00000 0.00000 0.00060 18 3PX 0.00000 0.00000 0.00000 0.00015 0.00000 19 3PY 0.00006 0.00027 0.00000 0.00000 0.00013 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 21 3 H 1S 0.00104 0.00291 0.00000 0.00000 0.00322 22 2S 0.00086 0.00468 0.00000 0.00000 0.00060 23 3PX 0.00000 0.00000 0.00000 0.00015 0.00000 24 3PY 0.00006 0.00027 0.00000 0.00000 0.00013 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 16 17 18 19 20 16 2 H 1S 0.18061 17 2S 0.08833 0.11146 18 3PX 0.00000 0.00000 0.00066 19 3PY 0.00000 0.00000 0.00000 0.00095 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00071 21 3 H 1S -0.00060 -0.00462 0.00000 0.00005 0.00000 22 2S -0.00462 -0.00647 0.00000 0.00006 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00005 0.00006 0.00000 0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.18061 22 2S 0.08833 0.11146 23 3PX 0.00000 0.00000 0.00066 24 3PY 0.00000 0.00000 0.00000 0.00095 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00071 Gross orbital populations: 1 1 1 O 1S 1.99283 2 2S 0.91818 3 2PX 1.16566 4 2PY 0.75295 5 2PZ 0.89762 6 3S 0.98983 7 3PX 0.81947 8 3PY 0.45403 9 3PZ 0.62663 10 4XX -0.01373 11 4YY 0.00534 12 4ZZ -0.00613 13 4XY 0.00000 14 4XZ 0.00152 15 4YZ 0.00932 16 2 H 1S 0.43250 17 2S 0.23405 18 3PX 0.00667 19 3PY 0.01157 20 3PZ 0.00843 21 3 H 1S 0.43250 22 2S 0.23405 23 3PX 0.00667 24 3PY 0.01157 25 3PZ 0.00843 Condensed to atoms (all electrons): 1 2 3 1 O 8.137043 0.238255 0.238255 2 H 0.238255 0.471057 -0.016089 3 H 0.238255 -0.016089 0.471057 Mulliken charges: 1 1 O -0.613553 2 H 0.306777 3 H 0.306777 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 20.9951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9649 Tot= 1.9649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4079 YY= -3.8009 ZZ= -6.1810 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6113 YY= 1.9957 ZZ= -0.3844 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8308 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1718 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5518 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.4639 YYYY= -7.2616 ZZZZ= -7.1195 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6019 XXZZ= -2.1603 YYZZ= -1.9810 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.991664860221D+00 E-N=-1.964277431103D+02 KE= 7.545047881327D+01 Symmetry A1 KE= 6.755790119762D+01 Symmetry A2 KE= 1.204844283072D-35 Symmetry B1 KE= 4.624137962101D+00 Symmetry B2 KE= 3.268439653547D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.154872 29.037310 2 (A1)--O -0.945066 2.630686 3 (B2)--O -0.478043 1.634220 4 (A1)--O -0.351920 2.110955 5 (B1)--O -0.282088 2.312069 6 (A1)--V 0.023075 1.328594 7 (B2)--V 0.102667 1.433827 8 (A1)--V 0.713352 2.377915 9 (B2)--V 0.729654 2.112557 10 (A1)--V 0.886264 2.870485 11 (B1)--V 0.891045 3.541293 12 (B2)--V 1.023228 3.143614 13 (A1)--V 1.124313 2.382357 14 (A2)--V 1.522638 2.451970 15 (A1)--V 1.582082 2.531977 16 (B1)--V 1.667402 2.589115 17 (A1)--V 2.055046 3.248603 18 (B2)--V 2.097336 3.157551 19 (B2)--V 2.224680 3.303702 20 (B1)--V 2.481348 3.355218 21 (A2)--V 2.520224 3.441387 22 (A1)--V 2.765525 3.711505 23 (A1)--V 3.115140 5.424178 24 (B2)--V 3.413958 4.816583 25 (A1)--V 3.645067 8.790319 Total kinetic energy from orbitals= 7.545047881327D+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: FWitmann_H20_Optimisation_1 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) 1.99994 -19.03278 2 O 1 S Val( 2S) 1.83087 -0.90254 3 O 1 S Ryd( 3S) 0.00264 1.16263 4 O 1 S Ryd( 4S) 0.00000 3.54561 5 O 1 px Val( 2p) 1.99676 -0.27900 6 O 1 px Ryd( 3p) 0.00024 0.89387 7 O 1 py Val( 2p) 1.44843 -0.27093 8 O 1 py Ryd( 3p) 0.00120 1.07474 9 O 1 pz Val( 2p) 1.66051 -0.27863 10 O 1 pz Ryd( 3p) 0.00024 0.94023 11 O 1 dxy Ryd( 3d) 0.00000 1.92895 12 O 1 dxz Ryd( 3d) 0.00152 1.88505 13 O 1 dyz Ryd( 3d) 0.00143 2.68469 14 O 1 dx2y2 Ryd( 3d) 0.00055 2.25360 15 O 1 dz2 Ryd( 3d) 0.00144 1.94218 16 H 2 S Val( 1S) 0.52376 0.01321 17 H 2 S Ryd( 2S) 0.00123 0.64536 18 H 2 px Ryd( 2p) 0.00074 2.18585 19 H 2 py Ryd( 2p) 0.00064 2.63043 20 H 2 pz Ryd( 2p) 0.00075 2.43735 21 H 3 S Val( 1S) 0.52376 0.01321 22 H 3 S Ryd( 2S) 0.00123 0.64536 23 H 3 px Ryd( 2p) 0.00074 2.18585 24 H 3 py Ryd( 2p) 0.00064 2.63043 25 H 3 pz Ryd( 2p) 0.00075 2.43735 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.94577 1.99994 6.93656 0.00927 8.94577 H 2 0.47288 0.00000 0.52376 0.00335 0.52712 H 3 0.47288 0.00000 0.52376 0.00335 0.52712 ======================================================================= * Total * 0.00000 1.99994 7.98409 0.01597 10.00000 Natural Population -------------------------------------------------------- Core 1.99994 ( 99.9971% of 2) Valence 7.98409 ( 99.8011% of 8) Natural Minimal Basis 9.98403 ( 99.8403% of 10) Natural Rydberg Basis 0.01597 ( 0.1597% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.83)2p( 5.11) 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 9.99418 0.00582 1 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99994 ( 99.997% of 2) Valence Lewis 7.99424 ( 99.928% of 8) ================== ============================ Total Lewis 9.99418 ( 99.942% of 10) ----------------------------------------------------- Valence non-Lewis 0.00075 ( 0.007% of 10) Rydberg non-Lewis 0.00508 ( 0.051% of 10) ================== ============================ Total non-Lewis 0.00582 ( 0.058% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99930) BD ( 1) O 1 - H 2 ( 73.78%) 0.8589* O 1 s( 16.70%)p 4.98( 83.21%)d 0.01( 0.09%) 0.0000 0.4079 -0.0253 0.0000 0.0000 0.0000 0.7065 0.0204 -0.5766 0.0068 0.0000 0.0000 -0.0222 -0.0124 0.0166 ( 26.22%) 0.5121* H 2 s( 99.85%)p 0.00( 0.15%) 0.9992 0.0006 0.0000 -0.0348 0.0178 2. (1.99930) BD ( 1) O 1 - H 3 ( 73.78%) 0.8589* O 1 s( 16.70%)p 4.98( 83.21%)d 0.01( 0.09%) 0.0000 -0.4079 0.0253 0.0000 0.0000 0.0000 0.7065 0.0204 0.5766 -0.0068 0.0000 0.0000 -0.0222 0.0124 -0.0166 ( 26.22%) 0.5121* H 3 s( 99.85%)p 0.00( 0.15%) -0.9992 -0.0006 0.0000 -0.0348 -0.0178 3. (1.99994) 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. (1.99852) LP ( 1) O 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0276 0.0000 0.0000 0.0000 5. (1.99712) LP ( 2) O 1 s( 66.73%)p 0.50( 33.23%)d 0.00( 0.04%) 0.0001 0.8167 0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.5764 -0.0071 0.0000 0.0000 0.0000 -0.0065 -0.0176 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( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 12. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 13. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 14. (0.00000) RY*( 9) O 1 s( 0.02%)p 0.47( 0.01%)d99.99( 99.97%) 15. (0.00000) RY*(10) O 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 16. (0.00147) RY*( 1) H 2 s( 78.89%)p 0.27( 21.11%) -0.0095 0.8881 0.0000 -0.0214 0.4590 17. (0.00074) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 18. (0.00033) RY*( 3) H 2 s( 20.76%)p 3.82( 79.24%) 0.0122 0.4554 0.0000 -0.0934 -0.8853 19. (0.00000) RY*( 4) H 2 s( 0.51%)p99.99( 99.49%) 20. (0.00147) RY*( 1) H 3 s( 78.89%)p 0.27( 21.11%) -0.0095 0.8881 0.0000 0.0214 0.4590 21. (0.00074) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 22. (0.00033) RY*( 3) H 3 s( 20.76%)p 3.82( 79.24%) 0.0122 0.4554 0.0000 0.0934 -0.8853 23. (0.00000) RY*( 4) H 3 s( 0.51%)p99.99( 99.49%) 24. (0.00037) BD*( 1) O 1 - H 2 ( 26.22%) 0.5121* O 1 s( 16.70%)p 4.98( 83.21%)d 0.01( 0.09%) 0.0000 -0.4079 0.0253 0.0000 0.0000 0.0000 -0.7065 -0.0204 0.5766 -0.0068 0.0000 0.0000 0.0222 0.0124 -0.0166 ( 73.78%) -0.8589* H 2 s( 99.85%)p 0.00( 0.15%) -0.9992 -0.0006 0.0000 0.0348 -0.0178 25. (0.00037) BD*( 1) O 1 - H 3 ( 26.22%) 0.5121* O 1 s( 16.70%)p 4.98( 83.21%)d 0.01( 0.09%) 0.0000 0.4079 -0.0253 0.0000 0.0000 0.0000 -0.7065 -0.0204 -0.5766 0.0068 0.0000 0.0000 0.0222 -0.0124 0.0166 ( 73.78%) -0.8589* H 3 s( 99.85%)p 0.00( 0.15%) 0.9992 0.0006 0.0000 0.0348 0.0178 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 2 125.3 90.0 128.1 90.0 2.8 -- -- -- 2. BD ( 1) O 1 - H 3 125.3 270.0 128.1 270.0 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 4. LP ( 1) O 1 / 17. RY*( 2) H 2 1.21 2.47 0.049 4. LP ( 1) O 1 / 21. RY*( 2) H 3 1.21 2.47 0.049 5. LP ( 2) O 1 / 16. RY*( 1) H 2 1.33 1.75 0.043 5. LP ( 2) O 1 / 20. RY*( 1) H 3 1.33 1.75 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2O) 1. BD ( 1) O 1 - H 2 1.99930 -0.60793 2. BD ( 1) O 1 - H 3 1.99930 -0.60793 3. CR ( 1) O 1 1.99994 -19.03255 4. LP ( 1) O 1 1.99852 -0.28021 17(v),21(v) 5. LP ( 2) O 1 1.99712 -0.67778 16(v),20(v) 6. RY*( 1) O 1 0.00000 1.16138 7. RY*( 2) O 1 0.00000 3.54561 8. RY*( 3) O 1 0.00000 0.89398 9. RY*( 4) O 1 0.00000 1.07382 10. RY*( 5) O 1 0.00000 0.94039 11. RY*( 6) O 1 0.00000 1.92895 12. RY*( 7) O 1 0.00000 1.88615 13. RY*( 8) O 1 0.00000 2.68076 14. RY*( 9) O 1 0.00000 2.25178 15. RY*( 10) O 1 0.00000 1.94354 16. RY*( 1) H 2 0.00147 1.07229 17. RY*( 2) H 2 0.00074 2.18585 18. RY*( 3) H 2 0.00033 1.98566 19. RY*( 4) H 2 0.00000 2.64496 20. RY*( 1) H 3 0.00147 1.07229 21. RY*( 2) H 3 0.00074 2.18585 22. RY*( 3) H 3 0.00033 1.98566 23. RY*( 4) H 3 0.00000 2.64496 24. BD*( 1) O 1 - H 2 0.00037 0.24729 25. BD*( 1) O 1 - H 3 0.00037 0.24729 ------------------------------- Total Lewis 9.99418 ( 99.9418%) Valence non-Lewis 0.00075 ( 0.0075%) Rydberg non-Lewis 0.00508 ( 0.0508%) ------------------------------- 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 0.000000000 0.000000000 0.077987549 2 1 0.000000000 0.078710904 -0.038993775 3 1 0.000000000 -0.078710904 -0.038993775 ------------------------------------------------------------------- Cartesian Forces: Max 0.078710904 RMS 0.048892058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086783665 RMS 0.072709702 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 0.33682 R2 0.00000 0.33682 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.33682 0.33682 RFO step: Lambda=-4.35208286D-02 EMin= 1.60000000D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.18797990 RMS(Int)= 0.00770077 Iteration 2 RMS(Cart)= 0.00625903 RMS(Int)= 0.00003159 Iteration 3 RMS(Cart)= 0.00003367 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07870 -0.08678 0.00000 -0.19488 -0.19488 1.88382 R2 2.07870 -0.08678 0.00000 -0.19488 -0.19488 1.88382 A1 1.91114 -0.02824 0.00000 -0.11850 -0.11850 1.79264 Item Value Threshold Converged? Maximum Force 0.086784 0.000450 NO RMS Force 0.072710 0.000300 NO Maximum Displacement 0.226228 0.001800 NO RMS Displacement 0.185040 0.001200 NO Predicted change in Energy=-2.325565D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.118756 2 1 0 0.000000 -0.778591 0.503780 3 1 0 0.000000 0.778591 0.503780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.996873 0.000000 3 H 0.996873 1.557182 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 0.124507 2 1 0 0.000000 0.778591 -0.498029 3 1 0 0.000000 -0.778591 -0.498029 --------------------------------------------------------------------- Rotational constants (GHZ): 728.4810746 413.6027435 263.8175642 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 8.8332272444 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= 4.31D-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: "\\icnas1.cc.ic.ac.uk\fiw17\1styearlab\FWittmann_H20_Optimisation_1.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) = -76.4180372174 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0092 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 0.000000000 0.000000000 0.033836530 2 1 0.000000000 0.021782596 -0.016918265 3 1 0.000000000 -0.021782596 -0.016918265 ------------------------------------------------------------------- Cartesian Forces: Max 0.033836530 RMS 0.017212170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027578210 RMS 0.022521494 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= -2.56D-02 DEPred=-2.33D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.31511 R2 -0.02171 0.31511 A1 0.01711 0.01711 0.17581 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17102 0.29818 0.33682 RFO step: Lambda=-9.06903830D-04 EMin= 1.71019927D-01 Quartic linear search produced a step of 0.27248. Iteration 1 RMS(Cart)= 0.04229241 RMS(Int)= 0.00083636 Iteration 2 RMS(Cart)= 0.00091972 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.84D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88382 -0.02758 -0.05310 -0.01595 -0.06905 1.81476 R2 1.88382 -0.02758 -0.05310 -0.01595 -0.06905 1.81476 A1 1.79264 -0.00073 -0.03229 0.06862 0.03633 1.82897 Item Value Threshold Converged? Maximum Force 0.027578 0.000450 NO RMS Force 0.022521 0.000300 NO Maximum Displacement 0.046037 0.001800 NO RMS Displacement 0.042562 0.001200 NO Predicted change in Energy=-2.352937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.094394 2 1 0 0.000000 -0.760820 0.491599 3 1 0 0.000000 0.760820 0.491599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.960331 0.000000 3 H 0.960331 1.521640 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 0.117199 2 1 0 0.000000 0.760820 -0.468795 3 1 0 0.000000 -0.760820 -0.468795 --------------------------------------------------------------------- Rotational constants (GHZ): 822.1708851 433.1497836 283.6909722 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 9.1643488703 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= 4.07D-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: "\\icnas1.cc.ic.ac.uk\fiw17\1styearlab\FWittmann_H20_Optimisation_1.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) = -76.4196732365 A.U. after 9 cycles NFock= 9 Conv=0.10D-08 -V/T= 2.0076 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 0.000000000 0.000000000 -0.007566631 2 1 0.000000000 -0.002710063 0.003783316 3 1 0.000000000 0.002710063 0.003783316 ------------------------------------------------------------------- Cartesian Forces: Max 0.007566631 RMS 0.003342815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004455618 RMS 0.003900891 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.64D-03 DEPred=-2.35D-03 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 8.4853D-01 3.1259D-01 Trust test= 6.95D-01 RLast= 1.04D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.40911 R2 0.07229 0.40911 A1 0.03326 0.03326 0.17337 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16635 0.33682 0.48842 RFO step: Lambda=-2.22117401D-05 EMin= 1.66347262D-01 Quartic linear search produced a step of -0.14097. Iteration 1 RMS(Cart)= 0.00833626 RMS(Int)= 0.00006921 Iteration 2 RMS(Cart)= 0.00007826 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.67D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81476 0.00446 0.00973 -0.00030 0.00944 1.82420 R2 1.81476 0.00446 0.00973 -0.00030 0.00944 1.82420 A1 1.82897 -0.00244 -0.00512 -0.01118 -0.01630 1.81266 Item Value Threshold Converged? Maximum Force 0.004456 0.000450 NO RMS Force 0.003901 0.000300 NO Maximum Displacement 0.011668 0.001800 NO RMS Displacement 0.008359 0.001200 NO Predicted change in Energy=-6.817162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.100569 2 1 0 0.000000 -0.759949 0.494686 3 1 0 0.000000 0.759949 0.494686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.965325 0.000000 3 H 0.965325 1.519899 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 0.119051 2 1 0 0.000000 0.759949 -0.476204 3 1 0 0.000000 -0.759949 -0.476204 --------------------------------------------------------------------- Rotational constants (GHZ): 796.7845357 434.1429179 281.0225430 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 9.1191366313 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: "\\icnas1.cc.ic.ac.uk\fiw17\1styearlab\FWittmann_H20_Optimisation_1.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) = -76.4197370601 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -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 0.000000000 0.000000000 -0.000207370 2 1 0.000000000 0.000175474 0.000103685 3 1 0.000000000 -0.000175474 0.000103685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207370 RMS 0.000118362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346287 RMS 0.000208908 Search for a local minimum. Step number 4 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 4 DE= -6.38D-05 DEPred=-6.82D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 8.4853D-01 6.3209D-02 Trust test= 9.36D-01 RLast= 2.11D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.43576 R2 0.09893 0.43576 A1 0.03166 0.03166 0.16497 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15962 0.33682 0.54003 RFO step: Lambda=-5.80533591D-07 EMin= 1.59624847D-01 Quartic linear search produced a step of 0.03591. Iteration 1 RMS(Cart)= 0.00120543 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.98D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82420 -0.00007 0.00034 -0.00035 -0.00001 1.82419 R2 1.82420 -0.00007 0.00034 -0.00035 -0.00001 1.82419 A1 1.81266 -0.00035 -0.00059 -0.00152 -0.00211 1.81056 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000209 0.000300 YES Maximum Displacement 0.001195 0.001800 YES RMS Displacement 0.001206 0.001200 NO Predicted change in Energy=-3.635473D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.101100 2 1 0 0.000000 -0.759317 0.494952 3 1 0 0.000000 0.759317 0.494952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.965318 0.000000 3 H 0.965318 1.518634 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 0.119210 2 1 0 0.000000 0.759317 -0.476841 3 1 0 0.000000 -0.759317 -0.476841 --------------------------------------------------------------------- Rotational constants (GHZ): 794.6584194 434.8660887 281.0598703 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 9.1194848234 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: "\\icnas1.cc.ic.ac.uk\fiw17\1styearlab\FWittmann_H20_Optimisation_1.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) = -76.4197374190 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -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 0.000000000 0.000000000 0.000004794 2 1 0.000000000 -0.000002618 -0.000002397 3 1 0.000000000 0.000002618 -0.000002397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004794 RMS 0.000002314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006389 RMS 0.000003719 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.59D-07 DEPred=-3.64D-07 R= 9.87D-01 Trust test= 9.87D-01 RLast= 2.11D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.43302 R2 0.09620 0.43302 A1 0.03247 0.03247 0.16712 ITU= 0 1 1 1 Eigenvalues --- 0.16139 0.33682 0.53494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98191 0.01809 Iteration 1 RMS(Cart)= 0.00002168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82419 0.00000 0.00000 0.00000 0.00000 1.82419 R2 1.82419 0.00000 0.00000 0.00000 0.00000 1.82419 A1 1.81056 0.00001 0.00004 0.00000 0.00004 1.81060 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-1.229653D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9653 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9653 -DE/DX = 0.0 ! ! A1 A(2,1,3) 103.7374 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.101100 2 1 0 0.000000 -0.759317 0.494952 3 1 0 0.000000 0.759317 0.494952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.965318 0.000000 3 H 0.965318 1.518634 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 0.119210 2 1 0 0.000000 0.759317 -0.476841 3 1 0 0.000000 -0.759317 -0.476841 --------------------------------------------------------------------- Rotational constants (GHZ): 794.6584194 434.8660887 281.0598703 ********************************************************************** 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 -- -19.13801 -0.99732 -0.51498 -0.37103 -0.29196 Alpha virt. eigenvalues -- 0.06535 0.15123 0.75684 0.80552 0.89135 Alpha virt. eigenvalues -- 0.89353 1.01557 1.17539 1.52952 1.53764 Alpha virt. eigenvalues -- 1.64362 2.23870 2.26823 2.45007 2.64098 Alpha virt. eigenvalues -- 2.66679 3.02784 3.30720 3.53155 3.69289 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -19.13801 -0.99732 -0.51498 -0.37103 -0.29196 1 1 O 1S 0.99288 -0.21048 0.00000 -0.08763 0.00000 2 2S 0.02623 0.46761 0.00000 0.17418 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.64397 4 2PY 0.00000 0.00000 0.51400 0.00000 0.00000 5 2PZ -0.00124 -0.11919 0.00000 0.55265 0.00000 6 3S 0.01029 0.42214 0.00000 0.41637 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.49457 8 3PY 0.00000 0.00000 0.24723 0.00000 0.00000 9 3PZ -0.00022 -0.04112 0.00000 0.36404 0.00000 10 4XX -0.00774 -0.00808 0.00000 -0.00145 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 0.15199 0.24412 -0.14423 0.00000 17 2S -0.00115 0.01775 0.15724 -0.11633 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.02099 19 3PY 0.00028 -0.02105 -0.00610 0.01027 0.00000 20 3PZ -0.00017 0.01244 0.01585 0.01060 0.00000 21 3 H 1S 0.00015 0.15199 -0.24412 -0.14423 0.00000 22 2S -0.00115 0.01775 -0.15724 -0.11633 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.02099 24 3PY -0.00028 0.02105 -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 -- 0.06535 0.15123 0.75684 0.80552 0.89135 1 1 O 1S -0.10113 0.00000 0.00000 0.03725 0.00000 2 2S 0.11765 0.00000 0.00000 -0.08783 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.95967 4 2PY 0.00000 -0.41062 0.20224 0.00000 0.00000 5 2PZ -0.27596 0.00000 0.00000 0.64787 0.00000 6 3S 1.26120 0.00000 0.00000 0.23876 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.03730 8 3PY 0.00000 -0.75848 0.16652 0.00000 0.00000 9 3PZ -0.47001 0.00000 0.00000 -0.55814 0.00000 10 4XX -0.05760 0.00000 0.00000 -0.10866 0.00000 11 4YY -0.05178 0.00000 0.00000 0.26215 0.00000 12 4ZZ -0.03242 0.00000 0.00000 0.09432 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 0.01838 0.26559 0.00000 0.00000 16 2 H 1S -0.09030 0.10360 -0.77085 0.56684 0.00000 17 2S -0.96931 1.28652 0.79537 -0.60141 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00204 19 3PY -0.00704 -0.00281 -0.04954 0.16440 0.00000 20 3PZ 0.00435 -0.00376 0.09956 -0.06821 0.00000 21 3 H 1S -0.09030 -0.10360 0.77085 0.56684 0.00000 22 2S -0.96931 -1.28652 -0.79537 -0.60141 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00204 24 3PY 0.00704 -0.00281 -0.04954 -0.16440 0.00000 25 3PZ 0.00435 0.00376 -0.09956 -0.06821 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (A2)--V (A1)--V Eigenvalues -- 0.89353 1.01557 1.17539 1.52952 1.53764 1 1 O 1S 0.01308 0.00000 -0.07683 0.00000 -0.02810 2 2S -0.81679 0.00000 -1.42543 0.00000 -0.32390 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.86447 0.00000 0.00000 0.00000 5 2PZ -0.52977 0.00000 0.35144 0.00000 0.06206 6 3S 1.35029 0.00000 3.52728 0.00000 0.90193 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.79555 0.00000 0.00000 0.00000 9 3PZ 0.80696 0.00000 -0.99050 0.00000 -0.51969 10 4XX -0.32366 0.00000 -0.27764 0.00000 0.24552 11 4YY -0.14758 0.00000 -0.62577 0.00000 0.25575 12 4ZZ -0.27232 0.00000 -0.33346 0.00000 -0.78858 13 4XY 0.00000 0.00000 0.00000 0.68010 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.09097 0.00000 0.00000 0.00000 16 2 H 1S 0.50248 -0.15234 -0.32671 0.00000 -0.23756 17 2S -0.38159 -0.96368 -0.77018 0.00000 -0.15655 18 3PX 0.00000 0.00000 0.00000 0.35070 0.00000 19 3PY 0.01983 0.14480 -0.03374 0.00000 0.18264 20 3PZ 0.03718 -0.09021 -0.11004 0.00000 0.24820 21 3 H 1S 0.50248 0.15234 -0.32671 0.00000 -0.23756 22 2S -0.38159 0.96368 -0.77018 0.00000 -0.15655 23 3PX 0.00000 0.00000 0.00000 -0.35070 0.00000 24 3PY -0.01983 0.14480 0.03374 0.00000 -0.18264 25 3PZ 0.03718 0.09021 -0.11004 0.00000 0.24820 16 17 18 19 20 (B1)--V (A1)--V (B2)--V (B2)--V (A2)--V Eigenvalues -- 1.64362 2.23870 2.26823 2.45007 2.64098 1 1 O 1S 0.00000 -0.04709 0.00000 0.00000 0.00000 2 2S 0.00000 -0.56765 0.00000 0.00000 0.00000 3 2PX 0.01491 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.03779 0.34071 0.00000 5 2PZ 0.00000 0.20879 0.00000 0.00000 0.00000 6 3S 0.00000 1.36605 0.00000 0.00000 0.00000 7 3PX 0.20501 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.47851 -0.48265 0.00000 9 3PZ 0.00000 -0.63700 0.00000 0.00000 0.00000 10 4XX 0.00000 -1.06655 0.00000 0.00000 0.00000 11 4YY 0.00000 0.52140 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.03364 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.88054 14 4XZ 0.78355 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.14564 0.79781 0.00000 16 2 H 1S 0.00000 -0.62426 0.10384 0.53844 0.00000 17 2S 0.00000 -0.09224 0.10309 -0.20203 0.00000 18 3PX -0.30072 0.00000 0.00000 0.00000 -0.70902 19 3PY 0.00000 -0.16134 0.47962 0.33222 0.00000 20 3PZ 0.00000 0.15817 0.58250 -0.23283 0.00000 21 3 H 1S 0.00000 -0.62426 -0.10384 -0.53844 0.00000 22 2S 0.00000 -0.09224 -0.10309 0.20203 0.00000 23 3PX -0.30072 0.00000 0.00000 0.00000 0.70902 24 3PY 0.00000 0.16134 0.47962 0.33222 0.00000 25 3PZ 0.00000 0.15817 -0.58250 0.23283 0.00000 21 22 23 24 25 (B1)--V (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.66679 3.02784 3.30720 3.53155 3.69289 1 1 O 1S 0.00000 0.02052 -0.24681 0.00000 -0.40235 2 2S 0.00000 -0.18185 0.19960 0.00000 0.17057 3 2PX -0.01341 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.69238 0.00000 5 2PZ 0.00000 0.04584 -0.43711 0.00000 0.45848 6 3S 0.00000 0.13182 2.84648 0.00000 2.59937 7 3PX -0.41760 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.34211 0.00000 9 3PZ 0.00000 -0.46133 -0.85963 0.00000 0.11952 10 4XX 0.00000 -0.02067 -1.19134 0.00000 -1.13980 11 4YY 0.00000 -0.74994 -0.04224 0.00000 -1.93829 12 4ZZ 0.00000 0.94812 -0.30141 0.00000 -1.57760 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.73662 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 1.48344 0.00000 16 2 H 1S 0.00000 -0.09064 -0.78101 1.18641 0.65884 17 2S 0.00000 -0.04490 -0.57537 0.53713 -0.27996 18 3PX 0.76293 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.44800 0.76513 -0.80672 -0.48613 20 3PZ 0.00000 0.67660 -0.45827 0.70004 0.42947 21 3 H 1S 0.00000 -0.09064 -0.78101 -1.18641 0.65884 22 2S 0.00000 -0.04490 -0.57537 -0.53713 -0.27996 23 3PX 0.76293 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.44800 -0.76513 -0.80672 0.48613 25 3PZ 0.00000 0.67660 -0.45827 -0.70004 0.42947 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07559 2 2S -0.17530 0.49936 3 2PX 0.00000 0.00000 0.82939 4 2PY 0.00000 0.00000 0.00000 0.52839 5 2PZ -0.04915 0.08098 0.00000 0.00000 0.63926 6 3S -0.23025 0.54038 0.00000 0.00000 0.35955 7 3PX 0.00000 0.00000 0.63697 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25415 0.00000 9 3PZ -0.04693 0.08834 0.00000 0.00000 0.41217 10 4XX -0.01172 -0.00847 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 -0.03841 0.09190 0.00000 0.25096 -0.19565 17 2S 0.01063 -0.02398 0.00000 0.16164 -0.13281 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 -0.03841 0.09190 0.00000 -0.25096 -0.19565 22 2S 0.01063 -0.02398 0.00000 -0.16164 -0.13281 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 0.70335 7 3PX 0.00000 0.48919 8 3PY 0.00000 0.00000 0.12225 9 3PZ 0.26842 0.00000 0.00000 0.26843 10 4XX -0.00819 0.00000 0.00000 -0.00038 0.00025 11 4YY -0.00370 0.00000 0.00000 -0.00325 0.00013 12 4ZZ -0.03611 0.00000 0.00000 -0.03388 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 0.00822 0.00000 0.12071 -0.11751 -0.00204 17 2S -0.08191 0.00000 0.07775 -0.08616 0.00007 18 3PX 0.00000 0.02076 0.00000 0.00000 0.00000 19 3PY -0.00921 0.00000 -0.00302 0.00921 0.00031 20 3PZ 0.01933 0.00000 0.00783 0.00669 -0.00023 21 3 H 1S 0.00822 0.00000 -0.12071 -0.11751 -0.00204 22 2S -0.08191 0.00000 -0.07775 -0.08616 0.00007 23 3PX 0.00000 0.02076 0.00000 0.00000 0.00000 24 3PY 0.00921 0.00000 -0.00302 -0.00921 -0.00031 25 3PZ 0.01933 0.00000 -0.00783 0.00669 -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 0.20700 17 2S 0.11573 0.07715 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 -0.03139 -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 0.20700 22 2S 0.11573 0.07715 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 -0.04097 0.49936 3 2PX 0.00000 0.00000 0.82939 4 2PY 0.00000 0.00000 0.00000 0.52839 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63926 6 3S -0.03852 0.41265 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 0.12746 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.20671 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 0.02239 0.00000 0.05588 0.03420 17 2S 0.00073 -0.00906 0.00000 0.01880 0.01213 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 0.02239 0.00000 0.05588 0.03420 22 2S 0.00073 -0.00906 0.00000 0.01880 0.01213 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 0.70335 7 3PX 0.00000 0.48919 8 3PY 0.00000 0.00000 0.12225 9 3PZ 0.00000 0.00000 0.00000 0.26843 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 -0.02524 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 0.00348 0.00000 0.05530 0.04226 -0.00033 17 2S -0.05572 0.00000 0.02949 0.02566 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 0.00348 0.00000 0.05530 0.04226 -0.00033 22 2S -0.05572 0.00000 0.02949 0.02566 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 0.00462 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 0.00462 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 0.20700 17 2S 0.07618 0.07715 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 -0.00844 0.00000 0.00040 0.00000 22 2S -0.00844 -0.01120 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 0.20700 22 2S 0.07618 0.07715 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 0.89935 3 2PX 1.15638 4 2PY 0.81572 5 2PZ 0.94585 6 3S 0.94942 7 3PX 0.82004 8 3PY 0.42214 9 3PZ 0.61617 10 4XX -0.01112 11 4YY -0.00169 12 4ZZ -0.00951 13 4XY 0.00000 14 4XZ 0.00228 15 4YZ 0.01217 16 2 H 1S 0.49496 17 2S 0.16154 18 3PX 0.01065 19 3PY 0.01496 20 3PZ 0.01297 21 3 H 1S 0.49496 22 2S 0.16154 23 3PX 0.01065 24 3PY 0.01496 25 3PZ 0.01297 Condensed to atoms (all electrons): 1 2 3 1 O 8.041961 0.283943 0.283943 2 H 0.283943 0.439604 -0.028470 3 H 0.283943 -0.028470 0.439604 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): = 19.0922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0430 Tot= 2.0430 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1378 YY= -4.2971 ZZ= -5.9757 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3342 YY= 1.5064 ZZ= -0.1722 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= -1.1941 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1254 YYYY= -6.1229 ZZZZ= -6.2907 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1268 XXZZ= -1.9557 YYZZ= -1.7371 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.119484823379D+00 E-N=-1.988499425808D+02 KE= 7.582640069893D+01 Symmetry A1 KE= 6.767605781563D+01 Symmetry A2 KE= 1.723857911098D-36 Symmetry B1 KE= 4.592893778844D+00 Symmetry B2 KE= 3.557449104449D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.138007 29.032266 2 (A1)--O -0.997318 2.582816 3 (B2)--O -0.514980 1.778725 4 (A1)--O -0.371029 2.222947 5 (B1)--O -0.291964 2.296447 6 (A1)--V 0.065347 1.165982 7 (B2)--V 0.151227 1.246605 8 (B2)--V 0.756840 2.075047 9 (A1)--V 0.805518 2.978996 10 (B1)--V 0.891350 3.554502 11 (A1)--V 0.893533 2.575774 12 (B2)--V 1.015565 3.171768 13 (A1)--V 1.175385 2.333037 14 (A2)--V 1.529516 2.511162 15 (A1)--V 1.537636 2.496389 16 (B1)--V 1.643622 2.604775 17 (A1)--V 2.238701 3.423852 18 (B2)--V 2.268226 3.112859 19 (B2)--V 2.450073 3.805735 20 (A2)--V 2.640981 3.563108 21 (B1)--V 2.666788 3.556672 22 (A1)--V 3.027841 4.023609 23 (A1)--V 3.307196 6.444341 24 (B2)--V 3.531553 5.581976 25 (A1)--V 3.692892 8.738014 Total kinetic energy from orbitals= 7.582640069893D+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: FWitmann_H20_Optimisation_1 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 -18.98563 2 O 1 S Val( 2S) 1.76623 -0.88181 3 O 1 S Ryd( 3S) 0.00295 1.22211 4 O 1 S Ryd( 4S) 0.00000 3.59787 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) 1.46323 -0.25324 8 O 1 py Ryd( 3p) 0.00308 1.03010 9 O 1 pz Val( 2p) 1.70551 -0.28276 10 O 1 pz Ryd( 3p) 0.00054 0.93043 11 O 1 dxy Ryd( 3d) 0.00000 1.98149 12 O 1 dxz Ryd( 3d) 0.00229 1.93248 13 O 1 dyz Ryd( 3d) 0.00137 2.87814 14 O 1 dx2y2 Ryd( 3d) 0.00044 2.32299 15 O 1 dz2 Ryd( 3d) 0.00239 2.07269 16 H 2 S Val( 1S) 0.52388 0.14580 17 H 2 S Ryd( 2S) 0.00162 0.58101 18 H 2 px Ryd( 2p) 0.00105 2.28118 19 H 2 py Ryd( 2p) 0.00069 2.78326 20 H 2 pz Ryd( 2p) 0.00099 2.61258 21 H 3 S Val( 1S) 0.52388 0.14580 22 H 3 S Ryd( 2S) 0.00162 0.58101 23 H 3 px Ryd( 2p) 0.00105 2.28118 24 H 3 py Ryd( 2p) 0.00069 2.78326 25 H 3 pz Ryd( 2p) 0.00099 2.61258 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.94355 1.99992 6.92962 0.01401 8.94355 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 0.02270 10.00000 Natural Population -------------------------------------------------------- Core 1.99992 ( 99.9958% of 2) Valence 7.97738 ( 99.7173% of 8) Natural Minimal Basis 9.97730 ( 99.7730% of 10) Natural Rydberg Basis 0.02270 ( 0.2270% 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( 22.35%)p 3.47( 77.55%)d 0.00( 0.10%) 0.0000 0.4721 0.0250 0.0000 0.0000 0.0000 0.7060 0.0324 -0.5254 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( 22.35%)p 3.47( 77.55%)d 0.00( 0.10%) 0.0000 -0.4721 -0.0250 0.0000 0.0000 0.0000 0.7060 0.0324 0.5254 -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( 55.45%)p 0.80( 44.49%)d 0.00( 0.06%) 0.0001 0.7443 -0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.6668 -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( 22.35%)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( 22.35%)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 -0.70867 22(v) 2. BD ( 1) O 1 - H 3 1.99903 -0.70867 18(v) 3. CR ( 1) O 1 1.99992 -18.98527 4. LP ( 1) O 1 1.99790 -0.28916 17(v),21(v) 5. LP ( 2) O 1 1.99710 -0.61402 16(v),20(v),18(v),22(v) 6. RY*( 1) O 1 0.00000 1.22188 7. RY*( 2) O 1 0.00000 3.59787 8. RY*( 3) O 1 0.00000 0.89161 9. RY*( 4) O 1 0.00000 1.02930 10. RY*( 5) O 1 0.00000 0.93071 11. RY*( 6) O 1 0.00000 1.98149 12. RY*( 7) O 1 0.00000 1.93399 13. RY*( 8) O 1 0.00000 2.87238 14. RY*( 9) O 1 0.00000 2.31999 15. RY*( 10) O 1 0.00000 2.07371 16. RY*( 1) H 2 0.00170 0.77482 17. RY*( 2) H 2 0.00105 2.28118 18. RY*( 3) H 2 0.00073 2.27342 19. RY*( 4) H 2 0.00000 2.91265 20. RY*( 1) H 3 0.00170 0.77482 21. RY*( 2) H 3 0.00105 2.28118 22. RY*( 3) H 3 0.00073 2.27342 23. RY*( 4) H 3 0.00000 2.91265 24. BD*( 1) O 1 - H 2 0.00003 0.47259 25. BD*( 1) O 1 - H 3 0.00003 0.47259 ------------------------------- 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-129|FOpt|RB3LYP|6-31G(d,p)|H2O1|FIW17|07-Ma r-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||FWitmann_H20_Optimisation_1||0,1|O,0.,0.,-0. 101099526|H,0.,-0.7593172347,0.494951563|H,0.,0.7593172347,0.494951563 ||Version=EM64W-G09RevD.01|State=1-A1|HF=-76.4197374|RMSD=1.581e-009|R MSF=2.314e-006|Dipole=0.,0.,0.8037639|Quadrupole=-0.9919798,1.1199693, -0.1279895,0.,0.,0.|PG=C02V [C2(O1),SGV(H2)]||@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 12:44:32 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: "\\icnas1.cc.ic.ac.uk\fiw17\1styearlab\FWittmann_H20_Optimisation_1.chk" --------------------------- FWitmann_H20_Optimisation_1 --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.,0.,-0.101099526 H,0,0.,-0.7593172347,0.494951563 H,0,0.,0.7593172347,0.494951563 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9653 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9653 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 103.7374 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.101100 2 1 0 0.000000 -0.759317 0.494952 3 1 0 0.000000 0.759317 0.494952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.965318 0.000000 3 H 0.965318 1.518634 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 0.119210 2 1 0 0.000000 0.759317 -0.476841 3 1 0 0.000000 -0.759317 -0.476841 --------------------------------------------------------------------- Rotational constants (GHZ): 794.6584194 434.8660887 281.0598703 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 9.1194848234 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: "\\icnas1.cc.ic.ac.uk\fiw17\1styearlab\FWittmann_H20_Optimisation_1.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) = -76.4197374190 A.U. after 1 cycles NFock= 1 Conv=0.14D-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= 5.40D-09 2.76D-05. 4 vectors produced by pass 5 Test12= 1.11D-15 1.11D-08 XBig12= 2.02D-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= 1.58D-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 -- -19.13801 -0.99732 -0.51498 -0.37103 -0.29196 Alpha virt. eigenvalues -- 0.06535 0.15123 0.75684 0.80552 0.89135 Alpha virt. eigenvalues -- 0.89353 1.01557 1.17539 1.52952 1.53764 Alpha virt. eigenvalues -- 1.64362 2.23870 2.26823 2.45007 2.64098 Alpha virt. eigenvalues -- 2.66679 3.02784 3.30720 3.53155 3.69289 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -19.13801 -0.99732 -0.51498 -0.37103 -0.29196 1 1 O 1S 0.99288 -0.21048 0.00000 -0.08763 0.00000 2 2S 0.02623 0.46761 0.00000 0.17418 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.64397 4 2PY 0.00000 0.00000 0.51400 0.00000 0.00000 5 2PZ -0.00124 -0.11919 0.00000 0.55265 0.00000 6 3S 0.01029 0.42214 0.00000 0.41637 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.49457 8 3PY 0.00000 0.00000 0.24723 0.00000 0.00000 9 3PZ -0.00022 -0.04112 0.00000 0.36404 0.00000 10 4XX -0.00774 -0.00808 0.00000 -0.00145 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 0.15199 0.24412 -0.14423 0.00000 17 2S -0.00115 0.01775 0.15724 -0.11633 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.02099 19 3PY 0.00028 -0.02105 -0.00610 0.01027 0.00000 20 3PZ -0.00017 0.01244 0.01585 0.01060 0.00000 21 3 H 1S 0.00015 0.15199 -0.24412 -0.14423 0.00000 22 2S -0.00115 0.01775 -0.15724 -0.11633 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.02099 24 3PY -0.00028 0.02105 -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 -- 0.06535 0.15123 0.75684 0.80552 0.89135 1 1 O 1S -0.10113 0.00000 0.00000 0.03725 0.00000 2 2S 0.11765 0.00000 0.00000 -0.08783 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.95967 4 2PY 0.00000 -0.41062 0.20224 0.00000 0.00000 5 2PZ -0.27596 0.00000 0.00000 0.64787 0.00000 6 3S 1.26120 0.00000 0.00000 0.23876 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.03730 8 3PY 0.00000 -0.75848 0.16652 0.00000 0.00000 9 3PZ -0.47001 0.00000 0.00000 -0.55814 0.00000 10 4XX -0.05760 0.00000 0.00000 -0.10866 0.00000 11 4YY -0.05178 0.00000 0.00000 0.26215 0.00000 12 4ZZ -0.03242 0.00000 0.00000 0.09432 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 0.01838 0.26559 0.00000 0.00000 16 2 H 1S -0.09030 0.10360 -0.77085 0.56684 0.00000 17 2S -0.96931 1.28652 0.79537 -0.60141 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00204 19 3PY -0.00704 -0.00281 -0.04954 0.16440 0.00000 20 3PZ 0.00435 -0.00376 0.09956 -0.06821 0.00000 21 3 H 1S -0.09030 -0.10360 0.77085 0.56684 0.00000 22 2S -0.96931 -1.28652 -0.79537 -0.60141 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00204 24 3PY 0.00704 -0.00281 -0.04954 -0.16440 0.00000 25 3PZ 0.00435 0.00376 -0.09956 -0.06821 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (A2)--V (A1)--V Eigenvalues -- 0.89353 1.01557 1.17539 1.52952 1.53764 1 1 O 1S 0.01308 0.00000 -0.07683 0.00000 -0.02810 2 2S -0.81679 0.00000 -1.42543 0.00000 -0.32390 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.86447 0.00000 0.00000 0.00000 5 2PZ -0.52977 0.00000 0.35144 0.00000 0.06206 6 3S 1.35029 0.00000 3.52728 0.00000 0.90193 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.79555 0.00000 0.00000 0.00000 9 3PZ 0.80696 0.00000 -0.99050 0.00000 -0.51969 10 4XX -0.32366 0.00000 -0.27764 0.00000 0.24552 11 4YY -0.14758 0.00000 -0.62577 0.00000 0.25575 12 4ZZ -0.27232 0.00000 -0.33346 0.00000 -0.78858 13 4XY 0.00000 0.00000 0.00000 0.68010 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.09097 0.00000 0.00000 0.00000 16 2 H 1S 0.50248 -0.15234 -0.32671 0.00000 -0.23756 17 2S -0.38159 -0.96368 -0.77018 0.00000 -0.15655 18 3PX 0.00000 0.00000 0.00000 0.35070 0.00000 19 3PY 0.01983 0.14480 -0.03374 0.00000 0.18264 20 3PZ 0.03718 -0.09021 -0.11004 0.00000 0.24820 21 3 H 1S 0.50248 0.15234 -0.32671 0.00000 -0.23756 22 2S -0.38159 0.96368 -0.77018 0.00000 -0.15655 23 3PX 0.00000 0.00000 0.00000 -0.35070 0.00000 24 3PY -0.01983 0.14480 0.03374 0.00000 -0.18264 25 3PZ 0.03718 0.09021 -0.11004 0.00000 0.24820 16 17 18 19 20 (B1)--V (A1)--V (B2)--V (B2)--V (A2)--V Eigenvalues -- 1.64362 2.23870 2.26823 2.45007 2.64098 1 1 O 1S 0.00000 -0.04709 0.00000 0.00000 0.00000 2 2S 0.00000 -0.56765 0.00000 0.00000 0.00000 3 2PX 0.01491 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.03779 0.34071 0.00000 5 2PZ 0.00000 0.20879 0.00000 0.00000 0.00000 6 3S 0.00000 1.36605 0.00000 0.00000 0.00000 7 3PX 0.20501 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.47851 -0.48265 0.00000 9 3PZ 0.00000 -0.63700 0.00000 0.00000 0.00000 10 4XX 0.00000 -1.06655 0.00000 0.00000 0.00000 11 4YY 0.00000 0.52140 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.03364 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.88054 14 4XZ 0.78355 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.14564 0.79781 0.00000 16 2 H 1S 0.00000 -0.62426 0.10384 0.53844 0.00000 17 2S 0.00000 -0.09224 0.10309 -0.20203 0.00000 18 3PX -0.30072 0.00000 0.00000 0.00000 -0.70902 19 3PY 0.00000 -0.16134 0.47962 0.33222 0.00000 20 3PZ 0.00000 0.15817 0.58250 -0.23283 0.00000 21 3 H 1S 0.00000 -0.62426 -0.10384 -0.53844 0.00000 22 2S 0.00000 -0.09224 -0.10309 0.20203 0.00000 23 3PX -0.30072 0.00000 0.00000 0.00000 0.70902 24 3PY 0.00000 0.16134 0.47962 0.33222 0.00000 25 3PZ 0.00000 0.15817 -0.58250 0.23283 0.00000 21 22 23 24 25 (B1)--V (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.66679 3.02784 3.30720 3.53155 3.69289 1 1 O 1S 0.00000 0.02052 -0.24681 0.00000 -0.40235 2 2S 0.00000 -0.18185 0.19960 0.00000 0.17057 3 2PX -0.01341 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.69238 0.00000 5 2PZ 0.00000 0.04584 -0.43711 0.00000 0.45848 6 3S 0.00000 0.13182 2.84648 0.00000 2.59937 7 3PX -0.41760 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.34211 0.00000 9 3PZ 0.00000 -0.46133 -0.85963 0.00000 0.11952 10 4XX 0.00000 -0.02067 -1.19134 0.00000 -1.13980 11 4YY 0.00000 -0.74994 -0.04224 0.00000 -1.93829 12 4ZZ 0.00000 0.94812 -0.30141 0.00000 -1.57760 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.73662 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 1.48344 0.00000 16 2 H 1S 0.00000 -0.09064 -0.78101 1.18641 0.65884 17 2S 0.00000 -0.04490 -0.57537 0.53713 -0.27996 18 3PX 0.76293 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.44800 0.76513 -0.80672 -0.48613 20 3PZ 0.00000 0.67660 -0.45827 0.70004 0.42947 21 3 H 1S 0.00000 -0.09064 -0.78101 -1.18641 0.65884 22 2S 0.00000 -0.04490 -0.57537 -0.53713 -0.27996 23 3PX 0.76293 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.44800 -0.76513 -0.80672 0.48613 25 3PZ 0.00000 0.67660 -0.45827 -0.70004 0.42947 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07559 2 2S -0.17530 0.49936 3 2PX 0.00000 0.00000 0.82939 4 2PY 0.00000 0.00000 0.00000 0.52839 5 2PZ -0.04915 0.08098 0.00000 0.00000 0.63926 6 3S -0.23025 0.54038 0.00000 0.00000 0.35955 7 3PX 0.00000 0.00000 0.63697 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25415 0.00000 9 3PZ -0.04693 0.08834 0.00000 0.00000 0.41217 10 4XX -0.01172 -0.00847 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 -0.03841 0.09190 0.00000 0.25096 -0.19565 17 2S 0.01063 -0.02398 0.00000 0.16164 -0.13281 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 -0.03841 0.09190 0.00000 -0.25096 -0.19565 22 2S 0.01063 -0.02398 0.00000 -0.16164 -0.13281 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 0.70335 7 3PX 0.00000 0.48919 8 3PY 0.00000 0.00000 0.12225 9 3PZ 0.26842 0.00000 0.00000 0.26843 10 4XX -0.00819 0.00000 0.00000 -0.00038 0.00025 11 4YY -0.00370 0.00000 0.00000 -0.00325 0.00013 12 4ZZ -0.03611 0.00000 0.00000 -0.03388 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 0.00822 0.00000 0.12071 -0.11751 -0.00204 17 2S -0.08191 0.00000 0.07775 -0.08616 0.00007 18 3PX 0.00000 0.02076 0.00000 0.00000 0.00000 19 3PY -0.00921 0.00000 -0.00302 0.00921 0.00031 20 3PZ 0.01933 0.00000 0.00783 0.00669 -0.00023 21 3 H 1S 0.00822 0.00000 -0.12071 -0.11751 -0.00204 22 2S -0.08191 0.00000 -0.07775 -0.08616 0.00007 23 3PX 0.00000 0.02076 0.00000 0.00000 0.00000 24 3PY 0.00921 0.00000 -0.00302 -0.00921 -0.00031 25 3PZ 0.01933 0.00000 -0.00783 0.00669 -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 0.20700 17 2S 0.11573 0.07715 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 -0.03139 -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 0.20700 22 2S 0.11573 0.07715 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 -0.04097 0.49936 3 2PX 0.00000 0.00000 0.82939 4 2PY 0.00000 0.00000 0.00000 0.52839 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63926 6 3S -0.03852 0.41265 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 0.12746 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.20671 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 0.02239 0.00000 0.05588 0.03420 17 2S 0.00073 -0.00906 0.00000 0.01880 0.01213 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 0.02239 0.00000 0.05588 0.03420 22 2S 0.00073 -0.00906 0.00000 0.01880 0.01213 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 0.70335 7 3PX 0.00000 0.48919 8 3PY 0.00000 0.00000 0.12225 9 3PZ 0.00000 0.00000 0.00000 0.26843 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 -0.02524 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 0.00348 0.00000 0.05530 0.04226 -0.00033 17 2S -0.05572 0.00000 0.02949 0.02566 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 0.00348 0.00000 0.05530 0.04226 -0.00033 22 2S -0.05572 0.00000 0.02949 0.02566 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 0.00462 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 0.00462 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 0.20700 17 2S 0.07618 0.07715 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 -0.00844 0.00000 0.00040 0.00000 22 2S -0.00844 -0.01120 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 0.20700 22 2S 0.07618 0.07715 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 0.89935 3 2PX 1.15638 4 2PY 0.81572 5 2PZ 0.94585 6 3S 0.94942 7 3PX 0.82004 8 3PY 0.42214 9 3PZ 0.61617 10 4XX -0.01112 11 4YY -0.00169 12 4ZZ -0.00951 13 4XY 0.00000 14 4XZ 0.00228 15 4YZ 0.01217 16 2 H 1S 0.49496 17 2S 0.16154 18 3PX 0.01065 19 3PY 0.01496 20 3PZ 0.01297 21 3 H 1S 0.49496 22 2S 0.16154 23 3PX 0.01065 24 3PY 0.01496 25 3PZ 0.01297 Condensed to atoms (all electrons): 1 2 3 1 O 8.041961 0.283943 0.283943 2 H 0.283943 0.439604 -0.028470 3 H 0.283943 -0.028470 0.439604 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 -0.481540 2 H 0.240770 3 H 0.240770 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.0922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0430 Tot= 2.0430 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1378 YY= -4.2971 ZZ= -5.9757 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3342 YY= 1.5064 ZZ= -0.1722 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= -1.1941 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1254 YYYY= -6.1229 ZZZZ= -6.2907 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1268 XXZZ= -1.9557 YYZZ= -1.7371 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.119484823379D+00 E-N=-1.988499426280D+02 KE= 7.582640072284D+01 Symmetry A1 KE= 6.767605782245D+01 Symmetry A2 KE= 1.836867410217D-35 Symmetry B1 KE= 4.592893785998D+00 Symmetry B2 KE= 3.557449114388D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.138007 29.032266 2 (A1)--O -0.997318 2.582816 3 (B2)--O -0.514980 1.778725 4 (A1)--O -0.371029 2.222947 5 (B1)--O -0.291964 2.296447 6 (A1)--V 0.065347 1.165982 7 (B2)--V 0.151227 1.246605 8 (B2)--V 0.756840 2.075047 9 (A1)--V 0.805518 2.978996 10 (B1)--V 0.891350 3.554502 11 (A1)--V 0.893533 2.575774 12 (B2)--V 1.015565 3.171768 13 (A1)--V 1.175385 2.333037 14 (A2)--V 1.529516 2.511162 15 (A1)--V 1.537636 2.496389 16 (B1)--V 1.643622 2.604775 17 (A1)--V 2.238701 3.423852 18 (B2)--V 2.268226 3.112859 19 (B2)--V 2.450073 3.805735 20 (A2)--V 2.640981 3.563108 21 (B1)--V 2.666788 3.556672 22 (A1)--V 3.027841 4.023609 23 (A1)--V 3.307196 6.444341 24 (B2)--V 3.531553 5.581976 25 (A1)--V 3.692891 8.738014 Total kinetic energy from orbitals= 7.582640072284D+01 Exact polarizability: 2.994 0.000 7.510 0.000 0.000 5.559 Approx polarizability: 3.295 0.000 9.176 0.000 0.000 6.980 ******************************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: FWitmann_H20_Optimisation_1 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 -18.98563 2 O 1 S Val( 2S) 1.76623 -0.88181 3 O 1 S Ryd( 3S) 0.00295 1.22211 4 O 1 S Ryd( 4S) 0.00000 3.59787 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) 1.46323 -0.25324 8 O 1 py Ryd( 3p) 0.00308 1.03010 9 O 1 pz Val( 2p) 1.70551 -0.28276 10 O 1 pz Ryd( 3p) 0.00054 0.93043 11 O 1 dxy Ryd( 3d) 0.00000 1.98149 12 O 1 dxz Ryd( 3d) 0.00229 1.93248 13 O 1 dyz Ryd( 3d) 0.00137 2.87814 14 O 1 dx2y2 Ryd( 3d) 0.00044 2.32299 15 O 1 dz2 Ryd( 3d) 0.00239 2.07269 16 H 2 S Val( 1S) 0.52388 0.14580 17 H 2 S Ryd( 2S) 0.00162 0.58101 18 H 2 px Ryd( 2p) 0.00105 2.28118 19 H 2 py Ryd( 2p) 0.00069 2.78326 20 H 2 pz Ryd( 2p) 0.00099 2.61258 21 H 3 S Val( 1S) 0.52388 0.14580 22 H 3 S Ryd( 2S) 0.00162 0.58101 23 H 3 px Ryd( 2p) 0.00105 2.28118 24 H 3 py Ryd( 2p) 0.00069 2.78326 25 H 3 pz Ryd( 2p) 0.00099 2.61258 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.94355 1.99992 6.92962 0.01401 8.94355 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 0.02270 10.00000 Natural Population -------------------------------------------------------- Core 1.99992 ( 99.9958% of 2) Valence 7.97738 ( 99.7173% of 8) Natural Minimal Basis 9.97730 ( 99.7730% of 10) Natural Rydberg Basis 0.02270 ( 0.2270% 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( 22.35%)p 3.47( 77.55%)d 0.00( 0.10%) 0.0000 0.4721 0.0250 0.0000 0.0000 0.0000 0.7060 0.0324 -0.5254 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( 22.35%)p 3.47( 77.55%)d 0.00( 0.10%) 0.0000 -0.4721 -0.0250 0.0000 0.0000 0.0000 0.7060 0.0324 0.5254 -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( 55.45%)p 0.80( 44.49%)d 0.00( 0.06%) 0.0001 0.7443 -0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.6668 -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( 22.35%)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( 22.35%)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 -0.70867 22(v) 2. BD ( 1) O 1 - H 3 1.99903 -0.70867 18(v) 3. CR ( 1) O 1 1.99992 -18.98527 4. LP ( 1) O 1 1.99790 -0.28916 17(v),21(v) 5. LP ( 2) O 1 1.99710 -0.61402 16(v),20(v),18(v),22(v) 6. RY*( 1) O 1 0.00000 1.22188 7. RY*( 2) O 1 0.00000 3.59787 8. RY*( 3) O 1 0.00000 0.89161 9. RY*( 4) O 1 0.00000 1.02930 10. RY*( 5) O 1 0.00000 0.93071 11. RY*( 6) O 1 0.00000 1.98149 12. RY*( 7) O 1 0.00000 1.93399 13. RY*( 8) O 1 0.00000 2.87238 14. RY*( 9) O 1 0.00000 2.31999 15. RY*( 10) O 1 0.00000 2.07371 16. RY*( 1) H 2 0.00170 0.77482 17. RY*( 2) H 2 0.00105 2.28118 18. RY*( 3) H 2 0.00073 2.27342 19. RY*( 4) H 2 0.00000 2.91265 20. RY*( 1) H 3 0.00170 0.77482 21. RY*( 2) H 3 0.00105 2.28118 22. RY*( 3) H 3 0.00073 2.27342 23. RY*( 4) H 3 0.00000 2.91265 24. BD*( 1) O 1 - H 2 0.00003 0.47259 25. BD*( 1) O 1 - H 3 0.00003 0.47259 ------------------------------- 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 --- -0.0019 -0.0012 -0.0008 16.8200 20.5156 24.0085 Low frequencies --- 1665.3154 3799.6878 3912.8015 Diagonal vibrational polarizability: 0.0000000 0.0355303 0.6853755 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 -- 1665.3154 3799.6878 3912.8015 Red. masses -- 1.0827 1.0452 1.0811 Frc consts -- 1.7691 8.8906 9.7519 IR Inten -- 70.3153 1.6380 20.2135 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 -- 2.27109 4.15011 6.42120 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) 38.13754 20.87026 13.48873 Rotational constants (GHZ): 794.65842 434.86609 281.05987 Zero-point vibrational energy 56091.7 (Joules/Mol) 13.40624 (Kcal/Mol) Vibrational temperatures: 2396.01 5466.90 5629.64 (Kelvin) Zero-point correction= 0.021364 (Hartree/Particle) Thermal correction to Energy= 0.024199 Thermal correction to Enthalpy= 0.025143 Thermal correction to Gibbs Free Energy= 0.003707 Sum of electronic and zero-point Energies= -76.398373 Sum of electronic and thermal Energies= -76.395538 Sum of electronic and thermal Enthalpies= -76.394594 Sum of electronic and thermal Free Energies= -76.416030 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.185 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 13.408 0.042 0.006 Q Log10(Q) Ln(Q) Total Bot 0.197162D-01 -1.705176 -3.926313 Total V=0 0.132330D+09 8.121658 18.700809 Vib (Bot) 0.149041D-09 -9.826693 -22.626798 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 0.440323D+02 1.643771 3.784923 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.000004794 2 1 0.000000000 -0.000002619 -0.000002397 3 1 0.000000000 0.000002619 -0.000002397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004794 RMS 0.000002314 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006389 RMS 0.000003719 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 0.53438 R2 -0.00731 0.53438 A1 0.03251 0.03251 0.16729 ITU= 0 Eigenvalues --- 0.16151 0.53285 0.54169 Angle between quadratic step and forces= 10.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.67D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82419 0.00000 0.00000 0.00000 0.00000 1.82419 R2 1.82419 0.00000 0.00000 0.00000 0.00000 1.82419 A1 1.81056 0.00001 0.00000 0.00004 0.00004 1.81060 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-1.228444D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9653 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9653 -DE/DX = 0.0 ! ! A1 A(2,1,3) 103.7374 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-129|Freq|RB3LYP|6-31G(d,p)|H2O1|FIW17|07-Ma r-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||FWitmann_H20_Optimisation_1||0,1|O,0.,0.,-0.101099526|H,0. ,-0.7593172347,0.494951563|H,0.,0.7593172347,0.494951563||Version=EM64 W-G09RevD.01|State=1-A1|HF=-76.4197374|RMSD=1.354e-010|RMSF=2.314e-006 |ZeroPoint=0.0213642|Thermal=0.0241992|Dipole=0.,0.,0.8037639|DipoleDe riv=-0.713582,0.,0.,0.,-0.4072668,0.,0.,0.,-0.3237726,0.356791,0.,0.,0 .,0.2036334,0.0876506,0.,0.1202266,0.1618863,0.356791,0.,0.,0.,0.20363 34,-0.0876506,0.,-0.1202266,0.1618863|Polar=2.9936622,0.,7.5098299,0., 0.,5.5593706|PG=C02V [C2(O1),SGV(H2)]|NImag=0||0.00003905,0.,0.6703337 3,0.,0.,0.45707186,-0.00001952,0.,0.,0.00001779,0.,-0.33516686,0.19869 586,0.,0.36712444,0.,0.26308713,-0.22853593,0.,-0.23089149,0.21753061, -0.00001952,0.,0.,0.00000174,0.,0.,0.00001779,0.,-0.33516686,-0.198695 86,0.,-0.03195758,-0.03219564,0.,0.36712444,0.,-0.26308713,-0.22853593 ,0.,0.03219564,0.01100532,0.,0.23089149,0.21753061||0.,0.,-0.00000479, 0.,0.00000262,0.00000240,0.,-0.00000262,0.00000240|||@ FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 12:44:51 2018.