Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8072. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kk5217\1styearlab\KKhoo_oh-_optf_pop.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; --- OH- --- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 O -1.65698 0.63953 0. H -0.69698 0.63953 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.96 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -1.656977 0.639535 0.000000 2 1 0 -0.696977 0.639535 0.000000 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.106667 2 1 0 0.000000 0.000000 -0.853333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 578.3977110 578.3977110 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 20 basis functions, 35 primitive gaussians, 20 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.4098100716 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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= 20 RedAO= T EigKep= 5.96D-02 NBF= 11 1 4 4 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 11 1 4 4 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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=905222. 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) = -75.7258373595 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -18.65966 -0.48590 0.00827 0.16169 0.16169 Alpha virt. eigenvalues -- 0.41982 1.16981 1.23982 1.30339 1.30339 Alpha virt. eigenvalues -- 1.48614 2.00988 2.00988 2.26683 2.26683 Alpha virt. eigenvalues -- 2.79779 3.06642 3.06642 3.78302 3.93910 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.65966 -0.48590 0.00827 0.16169 0.16169 1 1 O 1S 0.99300 -0.21243 -0.09609 0.00000 0.00000 2 2S 0.02622 0.45163 0.14422 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.60218 4 2PY 0.00000 0.00000 0.00000 0.60218 0.00000 5 2PZ -0.00103 -0.11345 0.46651 0.00000 0.00000 6 3S 0.00906 0.47436 0.56577 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.54480 8 3PY 0.00000 0.00000 0.00000 0.54480 0.00000 9 3PZ -0.00034 -0.02612 0.26937 0.00000 0.00000 10 4XX -0.00744 -0.01070 -0.02282 0.00000 0.00000 11 4YY -0.00744 -0.01070 -0.02282 0.00000 0.00000 12 4ZZ -0.00705 0.00053 -0.05366 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 -0.02107 15 4YZ 0.00000 0.00000 0.00000 -0.02107 0.00000 16 2 H 1S 0.00002 0.19095 -0.27040 0.00000 0.00000 17 2S -0.00136 0.07341 -0.35893 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.02163 19 3PY 0.00000 0.00000 0.00000 0.02163 0.00000 20 3PZ -0.00052 0.02545 -0.00179 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.41982 1.16981 1.23982 1.30339 1.30339 1 1 O 1S 0.07661 0.03796 -0.00057 0.00000 0.00000 2 2S -0.05055 0.24175 -1.04017 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.98634 4 2PY 0.00000 0.00000 0.00000 -0.98634 0.00000 5 2PZ 0.32712 0.57844 -0.38037 0.00000 0.00000 6 3S -1.07927 -0.46788 1.82279 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.01724 8 3PY 0.00000 0.00000 0.00000 1.01724 0.00000 9 3PZ 0.69908 -0.25215 0.63174 0.00000 0.00000 10 4XX 0.05807 0.03945 -0.38210 0.00000 0.00000 11 4YY 0.05807 0.03945 -0.38210 0.00000 0.00000 12 4ZZ -0.00341 0.41997 -0.27309 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 -0.00735 15 4YZ 0.00000 0.00000 0.00000 -0.00735 0.00000 16 2 H 1S 0.02895 0.87212 0.66294 0.00000 0.00000 17 2S 1.65216 -0.71469 -0.62513 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 -0.00458 19 3PY 0.00000 0.00000 0.00000 -0.00458 0.00000 20 3PZ 0.01951 -0.24863 0.01446 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 1.48614 2.00988 2.00988 2.26683 2.26683 1 1 O 1S -0.05444 0.00000 0.00000 0.00000 0.00000 2 2S -1.13797 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.02013 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.02013 0.00000 0.00000 5 2PZ 0.60654 0.00000 0.00000 0.00000 0.00000 6 3S 2.77728 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.15704 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.15704 0.00000 0.00000 9 3PZ -1.47628 0.00000 0.00000 0.00000 0.00000 10 4XX -0.30237 0.00000 0.00000 0.00000 0.86603 11 4YY -0.30237 0.00000 0.00000 0.00000 -0.86603 12 4ZZ -0.38678 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 1.00000 0.00000 14 4XZ 0.00000 0.70808 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.70808 0.00000 0.00000 16 2 H 1S -0.43333 0.00000 0.00000 0.00000 0.00000 17 2S -1.18506 0.00000 0.00000 0.00000 0.00000 18 3PX 0.00000 -0.49039 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 -0.49039 0.00000 0.00000 20 3PZ -0.15096 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 2.79779 3.06642 3.06642 3.78302 3.93910 1 1 O 1S 0.03228 0.00000 0.00000 -0.33070 0.28797 2 2S 0.34158 0.00000 0.00000 0.35684 -0.33038 3 2PX 0.00000 0.00000 -0.01343 0.00000 0.00000 4 2PY 0.00000 -0.01343 0.00000 0.00000 0.00000 5 2PZ -0.30475 0.00000 0.00000 -0.36578 -0.59512 6 3S -0.73789 0.00000 0.00000 2.85745 -1.24691 7 3PX 0.00000 0.00000 -0.27918 0.00000 0.00000 8 3PY 0.00000 -0.27918 0.00000 0.00000 0.00000 9 3PZ 0.56849 0.00000 0.00000 -0.87157 -0.57065 10 4XX 0.57874 0.00000 0.00000 -1.31455 0.69634 11 4YY 0.57874 0.00000 0.00000 -1.31455 0.69634 12 4ZZ -0.74120 0.00000 0.00000 -0.10968 2.04663 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.83859 0.00000 0.00000 15 4YZ 0.00000 0.83859 0.00000 0.00000 0.00000 16 2 H 1S 0.76679 0.00000 0.00000 -0.92705 -1.30948 17 2S -0.04061 0.00000 0.00000 -0.83158 -0.02506 18 3PX 0.00000 0.00000 1.03150 0.00000 0.00000 19 3PY 0.00000 1.03150 0.00000 0.00000 0.00000 20 3PZ -0.47924 0.00000 0.00000 -0.98323 -1.15069 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.08083 2 2S -0.16753 0.45091 3 2PX 0.00000 0.00000 0.72525 4 2PY 0.00000 0.00000 0.00000 0.72525 5 2PZ -0.04350 0.03203 0.00000 0.00000 0.46100 6 3S -0.29228 0.59214 0.00000 0.00000 0.42022 7 3PX 0.00000 0.00000 0.65614 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.65614 0.00000 9 3PZ -0.04135 0.05409 0.00000 0.00000 0.25725 10 4XX -0.00584 -0.01664 0.00000 0.00000 -0.01885 11 4YY -0.00584 -0.01664 0.00000 0.00000 -0.01885 12 4ZZ -0.00392 -0.01536 0.00000 0.00000 -0.05017 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02538 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02538 0.00000 16 2 H 1S -0.02913 0.09449 0.00000 0.00000 -0.29561 17 2S 0.03509 -0.03729 0.00000 0.00000 -0.35154 18 3PX 0.00000 0.00000 0.02605 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.02605 0.00000 20 3PZ -0.01150 0.02244 0.00000 0.00000 -0.00745 6 7 8 9 10 6 3S 1.09040 7 3PX 0.00000 0.59362 8 3PY 0.00000 0.00000 0.59362 9 3PZ 0.28002 0.00000 0.00000 0.14649 10 4XX -0.03611 0.00000 0.00000 -0.01173 0.00138 11 4YY -0.03611 0.00000 0.00000 -0.01173 0.00138 12 4ZZ -0.06034 0.00000 0.00000 -0.02893 0.00254 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02296 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02296 0.00000 0.00000 16 2 H 1S -0.12480 0.00000 0.00000 -0.15565 0.00825 17 2S -0.33652 0.00000 0.00000 -0.19720 0.01483 18 3PX 0.00000 0.02356 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.02356 0.00000 0.00000 20 3PZ 0.02210 0.00000 0.00000 -0.00230 -0.00045 11 12 13 14 15 11 4YY 0.00138 12 4ZZ 0.00254 0.00586 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00089 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 16 2 H 1S 0.00825 0.02922 0.00000 0.00000 0.00000 17 2S 0.01483 0.03861 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 -0.00091 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.00091 20 3PZ -0.00045 0.00023 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21915 17 2S 0.22214 0.26844 18 3PX 0.00000 0.00000 0.00094 19 3PY 0.00000 0.00000 0.00000 0.00094 20 3PZ 0.01069 0.00503 0.00000 0.00000 0.00130 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08083 2 2S -0.03915 0.45091 3 2PX 0.00000 0.00000 0.72525 4 2PY 0.00000 0.00000 0.00000 0.72525 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46100 6 3S -0.04889 0.45218 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.32907 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.32907 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12902 10 4XX -0.00020 -0.00910 0.00000 0.00000 0.00000 11 4YY -0.00020 -0.00910 0.00000 0.00000 0.00000 12 4ZZ -0.00013 -0.00841 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 -0.00101 0.02336 0.00000 0.00000 0.08462 17 2S 0.00241 -0.01415 0.00000 0.00000 0.05196 18 3PX 0.00000 0.00000 0.00371 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00371 0.00000 20 3PZ -0.00066 0.00757 0.00000 0.00000 0.00285 6 7 8 9 10 6 3S 1.09040 7 3PX 0.00000 0.59362 8 3PY 0.00000 0.00000 0.59362 9 3PZ 0.00000 0.00000 0.00000 0.14649 10 4XX -0.02524 0.00000 0.00000 0.00000 0.00138 11 4YY -0.02524 0.00000 0.00000 0.00000 0.00046 12 4ZZ -0.04218 0.00000 0.00000 0.00000 0.00085 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 -0.05319 0.00000 0.00000 0.09081 0.00137 17 2S -0.22978 0.00000 0.00000 0.09493 0.00592 18 3PX 0.00000 0.00652 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00652 0.00000 0.00000 20 3PZ 0.00576 0.00000 0.00000 0.00027 -0.00008 11 12 13 14 15 11 4YY 0.00138 12 4ZZ 0.00085 0.00586 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00089 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 16 2 H 1S 0.00137 0.01621 0.00000 0.00000 0.00000 17 2S 0.00592 0.01816 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00036 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00036 20 3PZ -0.00008 0.00009 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21915 17 2S 0.14623 0.26844 18 3PX 0.00000 0.00000 0.00094 19 3PY 0.00000 0.00000 0.00000 0.00094 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00130 Gross orbital populations: 1 1 1 O 1S 1.99302 2 2S 0.85412 3 2PX 1.05802 4 2PY 1.05802 5 2PZ 0.72945 6 3S 1.12383 7 3PX 0.92921 8 3PY 0.92921 9 3PZ 0.46152 10 4XX -0.02463 11 4YY -0.02463 12 4ZZ -0.00870 13 4XY 0.00000 14 4XZ 0.00125 15 4YZ 0.00125 16 2 H 1S 0.52894 17 2S 0.35005 18 3PX 0.01152 19 3PY 0.01152 20 3PZ 0.01704 Condensed to atoms (all electrons): 1 2 1 O 8.945100 0.135831 2 H 0.135831 0.783239 Mulliken charges: 1 1 O -1.080930 2 H 0.080930 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 Electronic spatial extent (au): = 19.8212 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1934 Tot= 1.1934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9143 YY= -7.9143 ZZ= -6.8967 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3392 YY= -0.3392 ZZ= 0.6784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0341 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0493 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0493 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.1585 YYYY= -6.1585 ZZZZ= -9.5211 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0528 XXZZ= -2.6950 YYZZ= -2.6950 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.409810071583D+00 E-N=-1.927061086185D+02 KE= 7.544744289458D+01 Symmetry A1 KE= 6.699946897026D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.223986962159D+00 Symmetry B2 KE= 4.223986962159D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.659656 29.038417 2 O -0.485902 2.559896 3 O 0.008271 1.901422 4 O 0.161687 2.111993 5 O 0.161687 2.111993 6 V 0.419823 1.149326 7 V 1.169806 2.833462 8 V 1.239815 2.317724 9 V 1.303389 3.735874 10 V 1.303389 3.735874 11 V 1.486143 2.632628 12 V 2.009883 2.555976 13 V 2.009883 2.555976 14 V 2.266831 2.800000 15 V 2.266831 2.800000 16 V 2.797791 3.662713 17 V 3.066422 3.571261 18 V 3.066422 3.571261 19 V 3.783018 7.660690 20 V 3.939099 7.389559 Total kinetic energy from orbitals= 7.544744289458D+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: OH- Storage needed: 1364 in NPA, 1743 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99995 -18.50570 2 O 1 S Val( 2S) 1.86324 -0.46039 3 O 1 S Ryd( 3S) 0.00688 1.50372 4 O 1 S Ryd( 4S) 0.00000 3.66009 5 O 1 px Val( 2p) 1.99738 0.16394 6 O 1 px Ryd( 3p) 0.00039 1.30936 7 O 1 py Val( 2p) 1.99738 0.16394 8 O 1 py Ryd( 3p) 0.00039 1.30936 9 O 1 pz Val( 2p) 1.42105 0.19985 10 O 1 pz Ryd( 3p) 0.00298 1.45939 11 O 1 dxy Ryd( 3d) 0.00000 2.26683 12 O 1 dxz Ryd( 3d) 0.00127 2.40555 13 O 1 dyz Ryd( 3d) 0.00127 2.40555 14 O 1 dx2y2 Ryd( 3d) 0.00000 2.26683 15 O 1 dz2 Ryd( 3d) 0.00328 2.89792 16 H 2 S Val( 1S) 0.69663 0.41603 17 H 2 S Ryd( 2S) 0.00514 1.10037 18 H 2 px Ryd( 2p) 0.00095 2.66253 19 H 2 py Ryd( 2p) 0.00095 2.66253 20 H 2 pz Ryd( 2p) 0.00084 3.42694 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -1.29549 1.99995 7.27906 0.01648 9.29549 H 2 0.29549 0.00000 0.69663 0.00788 0.70451 ======================================================================= * Total * -1.00000 1.99995 7.97569 0.02436 10.00000 Natural Population -------------------------------------------------------- Core 1.99995 ( 99.9975% of 2) Valence 7.97569 ( 99.6961% of 8) Natural Minimal Basis 9.97564 ( 99.7564% of 10) Natural Rydberg Basis 0.02436 ( 0.2436% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.86)2p( 5.42)3S( 0.01)3d( 0.01) H 2 1S( 0.70)2S( 0.01) 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 9.99264 0.00736 1 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99995 ( 99.997% of 2) Valence Lewis 7.99269 ( 99.909% of 8) ================== ============================ Total Lewis 9.99264 ( 99.926% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00736 ( 0.074% of 10) ================== ============================ Total non-Lewis 0.00736 ( 0.074% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - H 2 ( 65.14%) 0.8071* O 1 s( 19.17%)p 4.20( 80.58%)d 0.01( 0.25%) 0.0000 -0.4325 0.0678 0.0000 0.0000 0.0000 0.0000 0.0000 0.8964 0.0478 0.0000 0.0000 0.0000 0.0000 -0.0502 ( 34.86%) 0.5904* H 2 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0001 0.0000 0.0000 -0.0274 2. (1.99995) 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 3. (1.99905) LP ( 1) O 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0252 0.0000 0.0000 0.0000 4. (1.99905) LP ( 2) O 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0140 0.0000 0.0000 0.0000 0.0000 -0.0252 0.0000 0.0000 5. (1.99459) LP ( 3) O 1 s( 81.24%)p 0.23( 18.76%)d 0.00( 0.00%) 0.0001 0.9011 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.4331 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 6. (0.00000) RY*( 1) O 1 s( 99.51%)p 0.00( 0.49%)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( 0.04%)p99.99( 99.96%)d 0.01( 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( 0.06%)d99.99( 99.94%) 13. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 14. (0.00000) RY*( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) O 1 s( 0.04%)p 4.73( 0.21%)d99.99( 99.75%) 16. (0.00545) RY*( 1) H 2 s( 94.29%)p 0.06( 5.71%) 0.0066 0.9710 0.0000 0.0000 -0.2389 17. (0.00095) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 18. (0.00095) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 5.78%)p16.29( 94.22%) 20. (0.00000) BD*( 1) O 1 - H 2 ( 34.86%) 0.5904* O 1 s( 19.17%)p 4.20( 80.58%)d 0.01( 0.25%) ( 65.14%) -0.8071* H 2 s( 99.92%)p 0.00( 0.08%) 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 ======================================================================================== 3. LP ( 1) O 1 -- -- 90.0 0.0 -- -- -- -- 4. LP ( 2) O 1 -- -- 90.0 90.0 -- -- -- -- 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 3. LP ( 1) O 1 / 17. RY*( 2) H 2 1.50 2.50 0.055 4. LP ( 2) O 1 / 18. RY*( 3) H 2 1.50 2.50 0.055 5. LP ( 3) O 1 / 16. RY*( 1) H 2 4.88 1.67 0.081 5. LP ( 3) O 1 / 20. BD*( 1) O 1 - H 2 0.72 1.16 0.026 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HO) 1. BD ( 1) O 1 - H 2 2.00000 -0.26535 2. CR ( 1) O 1 1.99995 -18.50537 3. LP ( 1) O 1 1.99905 0.16288 17(v) 4. LP ( 2) O 1 1.99905 0.16288 18(v) 5. LP ( 3) O 1 1.99459 -0.36222 16(v),20(g) 6. RY*( 1) O 1 0.00000 1.50463 7. RY*( 2) O 1 0.00000 3.66009 8. RY*( 3) O 1 0.00000 1.30953 9. RY*( 4) O 1 0.00000 1.30953 10. RY*( 5) O 1 0.00000 1.45949 11. RY*( 6) O 1 0.00000 2.26683 12. RY*( 7) O 1 0.00000 2.40644 13. RY*( 8) O 1 0.00000 2.40644 14. RY*( 9) O 1 0.00000 2.26683 15. RY*( 10) O 1 0.00000 2.89241 16. RY*( 1) H 2 0.00545 1.30520 17. RY*( 2) H 2 0.00095 2.66253 18. RY*( 3) H 2 0.00095 2.66253 19. RY*( 4) H 2 0.00000 3.21206 20. BD*( 1) O 1 - H 2 0.00000 0.79726 ------------------------------- Total Lewis 9.99264 ( 99.9264%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00736 ( 0.0736%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 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 -0.021181375 0.000000000 0.000000000 2 1 0.021181375 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.021181375 RMS 0.012229073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021181375 RMS 0.021181375 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 R1 0.55473 ITU= 0 Eigenvalues --- 0.55473 RFO step: Lambda=-8.07591426D-04 EMin= 5.54734036D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02696017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81414 0.02118 0.00000 0.03813 0.03813 1.85226 Item Value Threshold Converged? Maximum Force 0.021181 0.000450 NO RMS Force 0.021181 0.000300 NO Maximum Displacement 0.019064 0.001800 NO RMS Displacement 0.026960 0.001200 NO Predicted change in Energy=-4.043827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.667065 0.639535 0.000000 2 1 0 -0.686889 0.639535 0.000000 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.108908 2 1 0 0.000000 0.000000 -0.871268 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 554.8310459 554.8310459 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 20 basis functions, 35 primitive gaussians, 20 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.3190375451 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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= 20 RedAO= T EigKep= 6.14D-02 NBF= 11 1 4 4 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 11 1 4 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kk5217\1styearlab\KKhoo_oh-_optf_pop.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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=905222. 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) = -75.7262837227 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0041 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 -0.002692747 0.000000000 0.000000000 2 1 0.002692747 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002692747 RMS 0.001554658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002692747 RMS 0.002692747 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= -4.46D-04 DEPred=-4.04D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 5.0454D-01 1.1438D-01 Trust test= 1.10D+00 RLast= 3.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.48492 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48492 RFO step: Lambda= 0.00000000D+00 EMin= 4.84916708D-01 Quartic linear search produced a step of 0.15919. Iteration 1 RMS(Cart)= 0.00429168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85226 0.00269 0.00607 0.00000 0.00607 1.85833 Item Value Threshold Converged? Maximum Force 0.002693 0.000450 NO RMS Force 0.002693 0.000300 NO Maximum Displacement 0.003035 0.001800 NO RMS Displacement 0.004292 0.001200 NO Predicted change in Energy=-7.411782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.668671 0.639535 0.000000 2 1 0 -0.685283 0.639535 0.000000 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.109265 2 1 0 0.000000 0.000000 -0.874123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 551.2127877 551.2127877 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 20 basis functions, 35 primitive gaussians, 20 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.3049314901 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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= 20 RedAO= T EigKep= 6.17D-02 NBF= 11 1 4 4 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 11 1 4 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kk5217\1styearlab\KKhoo_oh-_optf_pop.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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=905222. 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) = -75.7262918512 A.U. after 7 cycles NFock= 7 Conv=0.58D-09 -V/T= 2.0042 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 0.000003437 0.000000000 0.000000000 2 1 -0.000003437 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003437 RMS 0.000001985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003437 RMS 0.000003437 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -8.13D-06 DEPred=-7.41D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.07D-03 DXNew= 5.0454D-01 1.8208D-02 Trust test= 1.10D+00 RLast= 6.07D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.44423 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.44423 RFO step: Lambda= 0.00000000D+00 EMin= 4.44229334D-01 Quartic linear search produced a step of -0.00129. Iteration 1 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85833 0.00000 -0.00001 0.00000 -0.00001 1.85833 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-1.329765D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9834 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.668671 0.639535 0.000000 2 1 0 -0.685283 0.639535 0.000000 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.109265 2 1 0 0.000000 0.000000 -0.874123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 551.2127877 551.2127877 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -18.66439 -0.48153 0.00774 0.16040 0.16040 Alpha virt. eigenvalues -- 0.41566 1.15200 1.23514 1.30164 1.30164 Alpha virt. eigenvalues -- 1.48297 2.00566 2.00566 2.26574 2.26574 Alpha virt. eigenvalues -- 2.75384 3.03712 3.03712 3.74991 3.92495 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.66439 -0.48153 0.00774 0.16040 0.16040 1 1 O 1S 0.99301 -0.21332 -0.09437 0.00000 0.00000 2 2S 0.02619 0.45438 0.14143 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.60320 4 2PY 0.00000 0.00000 0.00000 0.60320 0.00000 5 2PZ -0.00095 -0.10807 0.46233 0.00000 0.00000 6 3S 0.00892 0.48339 0.55597 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.54421 8 3PY 0.00000 0.00000 0.00000 0.54421 0.00000 9 3PZ -0.00026 -0.02625 0.26677 0.00000 0.00000 10 4XX -0.00740 -0.01093 -0.02291 0.00000 0.00000 11 4YY -0.00740 -0.01093 -0.02291 0.00000 0.00000 12 4ZZ -0.00713 0.00068 -0.05182 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 -0.02034 15 4YZ 0.00000 0.00000 0.00000 -0.02034 0.00000 16 2 H 1S 0.00014 0.18209 -0.27257 0.00000 0.00000 17 2S -0.00127 0.07287 -0.36997 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.02128 19 3PY 0.00000 0.00000 0.00000 0.02128 0.00000 20 3PZ -0.00040 0.02462 -0.00328 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.41566 1.15200 1.23514 1.30164 1.30164 1 1 O 1S 0.07507 0.03515 -0.00518 0.00000 0.00000 2 2S -0.05307 0.14830 -1.08206 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.98597 4 2PY 0.00000 0.00000 0.00000 -0.98597 0.00000 5 2PZ 0.33803 0.54688 -0.41673 0.00000 0.00000 6 3S -1.02830 -0.28031 1.92882 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.01556 8 3PY 0.00000 0.00000 0.00000 1.01556 0.00000 9 3PZ 0.69682 -0.21920 0.60178 0.00000 0.00000 10 4XX 0.05515 0.00928 -0.39144 0.00000 0.00000 11 4YY 0.05515 0.00928 -0.39144 0.00000 0.00000 12 4ZZ -0.00272 0.37821 -0.31365 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 -0.00746 15 4YZ 0.00000 0.00000 0.00000 -0.00746 0.00000 16 2 H 1S 0.03349 0.94113 0.56749 0.00000 0.00000 17 2S 1.60490 -0.80387 -0.59560 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00271 19 3PY 0.00000 0.00000 0.00000 0.00271 0.00000 20 3PZ 0.01703 -0.23198 0.03319 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 1.48297 2.00566 2.00566 2.26574 2.26574 1 1 O 1S -0.05393 0.00000 0.00000 0.00000 0.00000 2 2S -1.10210 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00917 0.00000 0.00000 4 2PY 0.00000 0.00917 0.00000 0.00000 0.00000 5 2PZ 0.62752 0.00000 0.00000 0.00000 0.00000 6 3S 2.66308 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.16134 0.00000 0.00000 8 3PY 0.00000 0.16134 0.00000 0.00000 0.00000 9 3PZ -1.46919 0.00000 0.00000 0.00000 0.00000 10 4XX -0.28849 0.00000 0.00000 0.00000 0.86603 11 4YY -0.28849 0.00000 0.00000 0.00000 -0.86603 12 4ZZ -0.39097 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 1.00000 0.00000 14 4XZ 0.00000 0.00000 0.71005 0.00000 0.00000 15 4YZ 0.00000 0.71005 0.00000 0.00000 0.00000 16 2 H 1S -0.43924 0.00000 0.00000 0.00000 0.00000 17 2S -1.11481 0.00000 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.49656 0.00000 0.00000 19 3PY 0.00000 -0.49656 0.00000 0.00000 0.00000 20 3PZ -0.14821 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 2.75384 3.03712 3.03712 3.74991 3.92495 1 1 O 1S 0.02628 0.00000 0.00000 -0.30709 0.31089 2 2S 0.32312 0.00000 0.00000 0.28327 -0.41483 3 2PX 0.00000 0.00117 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00117 0.00000 0.00000 5 2PZ -0.30996 0.00000 0.00000 -0.36290 -0.50380 6 3S -0.65348 0.00000 0.00000 2.72057 -1.45548 7 3PX 0.00000 -0.27378 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.27378 0.00000 0.00000 9 3PZ 0.52160 0.00000 0.00000 -0.91106 -0.49311 10 4XX 0.55583 0.00000 0.00000 -1.25848 0.79717 11 4YY 0.55583 0.00000 0.00000 -1.25848 0.79717 12 4ZZ -0.72259 0.00000 0.00000 0.05878 2.01842 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.82202 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.82202 0.00000 0.00000 16 2 H 1S 0.72417 0.00000 0.00000 -0.97402 -1.14031 17 2S -0.07572 0.00000 0.00000 -0.81257 0.02657 18 3PX 0.00000 1.01193 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 1.01193 0.00000 0.00000 20 3PZ -0.48570 0.00000 0.00000 -1.05657 -1.04460 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.08097 2 2S -0.16854 0.45431 3 2PX 0.00000 0.00000 0.72771 4 2PY 0.00000 0.00000 0.00000 0.72771 5 2PZ -0.04305 0.03251 0.00000 0.00000 0.45086 6 3S -0.29346 0.59702 0.00000 0.00000 0.40958 7 3PX 0.00000 0.00000 0.65654 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.65654 0.00000 9 3PZ -0.03967 0.05158 0.00000 0.00000 0.25234 10 4XX -0.00572 -0.01680 0.00000 0.00000 -0.01881 11 4YY -0.00572 -0.01680 0.00000 0.00000 -0.01881 12 4ZZ -0.00468 -0.01442 0.00000 0.00000 -0.04805 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02454 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02454 0.00000 16 2 H 1S -0.02596 0.08838 0.00000 0.00000 -0.29139 17 2S 0.03622 -0.03850 0.00000 0.00000 -0.35785 18 3PX 0.00000 0.00000 0.02567 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.02567 0.00000 20 3PZ -0.01067 0.02143 0.00000 0.00000 -0.00836 6 7 8 9 10 6 3S 1.08569 7 3PX 0.00000 0.59233 8 3PY 0.00000 0.00000 0.59233 9 3PZ 0.27124 0.00000 0.00000 0.14371 10 4XX -0.03618 0.00000 0.00000 -0.01165 0.00140 11 4YY -0.03618 0.00000 0.00000 -0.01165 0.00140 12 4ZZ -0.05709 0.00000 0.00000 -0.02768 0.00247 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02214 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02214 0.00000 0.00000 16 2 H 1S -0.12704 0.00000 0.00000 -0.15498 0.00851 17 2S -0.34096 0.00000 0.00000 -0.20122 0.01538 18 3PX 0.00000 0.02316 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.02316 0.00000 0.00000 20 3PZ 0.02015 0.00000 0.00000 -0.00304 -0.00038 11 12 13 14 15 11 4YY 0.00140 12 4ZZ 0.00247 0.00547 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00083 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00083 16 2 H 1S 0.00851 0.02849 0.00000 0.00000 0.00000 17 2S 0.01538 0.03846 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 -0.00087 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.00087 20 3PZ -0.00038 0.00038 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21490 17 2S 0.22822 0.28438 18 3PX 0.00000 0.00000 0.00091 19 3PY 0.00000 0.00000 0.00000 0.00091 20 3PZ 0.01076 0.00602 0.00000 0.00000 0.00123 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08097 2 2S -0.03939 0.45431 3 2PX 0.00000 0.00000 0.72771 4 2PY 0.00000 0.00000 0.00000 0.72771 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45086 6 3S -0.04909 0.45591 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.32927 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.32927 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12656 10 4XX -0.00019 -0.00919 0.00000 0.00000 0.00000 11 4YY -0.00019 -0.00919 0.00000 0.00000 0.00000 12 4ZZ -0.00016 -0.00789 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 -0.00082 0.02045 0.00000 0.00000 0.07937 17 2S 0.00243 -0.01429 0.00000 0.00000 0.05296 18 3PX 0.00000 0.00000 0.00334 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00334 0.00000 20 3PZ -0.00053 0.00683 0.00000 0.00000 0.00310 6 7 8 9 10 6 3S 1.08569 7 3PX 0.00000 0.59233 8 3PY 0.00000 0.00000 0.59233 9 3PZ 0.00000 0.00000 0.00000 0.14371 10 4XX -0.02529 0.00000 0.00000 0.00000 0.00140 11 4YY -0.02529 0.00000 0.00000 0.00000 0.00047 12 4ZZ -0.03991 0.00000 0.00000 0.00000 0.00082 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 -0.05245 0.00000 0.00000 0.08970 0.00133 17 2S -0.22903 0.00000 0.00000 0.09761 0.00601 18 3PX 0.00000 0.00618 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00618 0.00000 0.00000 20 3PZ 0.00520 0.00000 0.00000 0.00040 -0.00006 11 12 13 14 15 11 4YY 0.00140 12 4ZZ 0.00082 0.00547 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00083 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00083 16 2 H 1S 0.00133 0.01532 0.00000 0.00000 0.00000 17 2S 0.00601 0.01783 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00033 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00033 20 3PZ -0.00006 0.00016 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21490 17 2S 0.15024 0.28438 18 3PX 0.00000 0.00000 0.00091 19 3PY 0.00000 0.00000 0.00000 0.00091 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00123 Gross orbital populations: 1 1 1 O 1S 1.99304 2 2S 0.85755 3 2PX 1.06032 4 2PY 1.06032 5 2PZ 0.71285 6 3S 1.12574 7 3PX 0.92778 8 3PY 0.92778 9 3PZ 0.45798 10 4XX -0.02470 11 4YY -0.02470 12 4ZZ -0.00753 13 4XY 0.00000 14 4XZ 0.00115 15 4YZ 0.00115 16 2 H 1S 0.51938 17 2S 0.37415 18 3PX 0.01075 19 3PY 0.01075 20 3PZ 0.01627 Condensed to atoms (all electrons): 1 2 1 O 8.940210 0.128495 2 H 0.128495 0.802801 Mulliken charges: 1 1 O -1.068705 2 H 0.068705 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 Electronic spatial extent (au): = 20.0495 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1358 Tot= 1.1358 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9441 YY= -7.9441 ZZ= -6.9502 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3313 YY= -0.3313 ZZ= 0.6626 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.1907 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0078 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0078 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.2000 YYYY= -6.2000 ZZZZ= -9.9442 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0667 XXZZ= -2.7736 YYZZ= -2.7736 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.304931490124D+00 E-N=-1.924578171831D+02 KE= 7.540834818255D+01 Symmetry A1 KE= 6.694488494936D+01 Symmetry A2 KE= 1.100672506162D-50 Symmetry B1 KE= 4.231731616594D+00 Symmetry B2 KE= 4.231731616594D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.664392 29.039022 2 O -0.481528 2.567385 3 O 0.007738 1.866036 4 O 0.160398 2.115866 5 O 0.160398 2.115866 6 V 0.415660 1.182812 7 V 1.152003 2.771011 8 V 1.235140 2.343794 9 V 1.301636 3.734604 10 V 1.301636 3.734604 11 V 1.482971 2.661077 12 V 2.005663 2.543765 13 V 2.005663 2.543765 14 V 2.265737 2.800000 15 V 2.265737 2.800000 16 V 2.753843 3.626241 17 V 3.037117 3.542785 18 V 3.037117 3.542785 19 V 3.749911 7.182528 20 V 3.924954 7.655753 Total kinetic energy from orbitals= 7.540834818255D+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: OH- Storage needed: 1364 in NPA, 1743 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99995 -18.51623 2 O 1 S Val( 2S) 1.87181 -0.46481 3 O 1 S Ryd( 3S) 0.00682 1.49083 4 O 1 S Ryd( 4S) 0.00000 3.66279 5 O 1 px Val( 2p) 1.99758 0.16247 6 O 1 px Ryd( 3p) 0.00036 1.30885 7 O 1 py Val( 2p) 1.99758 0.16247 8 O 1 py Ryd( 3p) 0.00036 1.30885 9 O 1 pz Val( 2p) 1.40229 0.19546 10 O 1 pz Ryd( 3p) 0.00270 1.45589 11 O 1 dxy Ryd( 3d) 0.00000 2.26574 12 O 1 dxz Ryd( 3d) 0.00118 2.39216 13 O 1 dyz Ryd( 3d) 0.00118 2.39216 14 O 1 dx2y2 Ryd( 3d) 0.00000 2.26574 15 O 1 dz2 Ryd( 3d) 0.00317 2.87003 16 H 2 S Val( 1S) 0.70759 0.38819 17 H 2 S Ryd( 2S) 0.00491 1.11066 18 H 2 px Ryd( 2p) 0.00088 2.64133 19 H 2 py Ryd( 2p) 0.00088 2.64133 20 H 2 pz Ryd( 2p) 0.00076 3.38348 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -1.28499 1.99995 7.26925 0.01578 9.28499 H 2 0.28499 0.00000 0.70759 0.00742 0.71501 ======================================================================= * Total * -1.00000 1.99995 7.97684 0.02320 10.00000 Natural Population -------------------------------------------------------- Core 1.99995 ( 99.9977% of 2) Valence 7.97684 ( 99.7105% of 8) Natural Minimal Basis 9.97680 ( 99.7680% of 10) Natural Rydberg Basis 0.02320 ( 0.2320% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.87)2p( 5.40)3S( 0.01)3d( 0.01) H 2 1S( 0.71) 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 9.99300 0.00700 1 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99995 ( 99.998% of 2) Valence Lewis 7.99305 ( 99.913% of 8) ================== ============================ Total Lewis 9.99300 ( 99.930% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00700 ( 0.070% of 10) ================== ============================ Total non-Lewis 0.00700 ( 0.070% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - H 2 ( 64.60%) 0.8037* O 1 s( 17.72%)p 4.63( 82.04%)d 0.01( 0.25%) 0.0000 -0.4153 0.0682 0.0000 0.0000 0.0000 0.0000 0.0000 0.9046 0.0457 0.0000 0.0000 0.0000 0.0000 -0.0495 ( 35.40%) 0.5950* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0001 0.0000 0.0000 -0.0248 2. (1.99995) 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 3. (1.99912) LP ( 1) O 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0243 0.0000 0.0000 0.0000 4. (1.99912) LP ( 2) O 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0135 0.0000 0.0000 0.0000 0.0000 -0.0243 0.0000 0.0000 5. (1.99481) LP ( 3) O 1 s( 82.70%)p 0.21( 17.30%)d 0.00( 0.00%) 0.0001 0.9092 0.0202 0.0000 0.0000 0.0000 0.0000 0.0000 0.4159 0.0004 0.0000 0.0000 0.0000 0.0000 0.0002 6. (0.00000) RY*( 1) O 1 s( 99.50%)p 0.00( 0.49%)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( 0.03%)p99.99( 99.96%)d 0.01( 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( 0.06%)d99.99( 99.94%) 13. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 14. (0.00000) RY*( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) O 1 s( 0.04%)p 4.68( 0.20%)d99.99( 99.75%) 16. (0.00523) RY*( 1) H 2 s( 93.80%)p 0.07( 6.20%) 0.0062 0.9685 0.0000 0.0000 -0.2489 17. (0.00088) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 18. (0.00088) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 6.26%)p14.98( 93.74%) 20. (0.00000) BD*( 1) O 1 - H 2 ( 35.40%) 0.5950* O 1 s( 17.72%)p 4.63( 82.04%)d 0.01( 0.25%) ( 64.60%) -0.8037* H 2 s( 99.94%)p 0.00( 0.06%) 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 ======================================================================================== 3. LP ( 1) O 1 -- -- 90.0 0.0 -- -- -- -- 4. LP ( 2) O 1 -- -- 90.0 90.0 -- -- -- -- 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 3. LP ( 1) O 1 / 17. RY*( 2) H 2 1.37 2.48 0.052 4. LP ( 2) O 1 / 18. RY*( 3) H 2 1.37 2.48 0.052 5. LP ( 3) O 1 / 16. RY*( 1) H 2 4.80 1.70 0.081 5. LP ( 3) O 1 / 20. BD*( 1) O 1 - H 2 0.65 1.12 0.024 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HO) 1. BD ( 1) O 1 - H 2 2.00000 -0.24589 2. CR ( 1) O 1 1.99995 -18.51591 3. LP ( 1) O 1 1.99912 0.16149 17(v) 4. LP ( 2) O 1 1.99912 0.16149 18(v) 5. LP ( 3) O 1 1.99481 -0.37213 16(v),20(g) 6. RY*( 1) O 1 0.00000 1.49106 7. RY*( 2) O 1 0.00000 3.66279 8. RY*( 3) O 1 0.00000 1.30900 9. RY*( 4) O 1 0.00000 1.30900 10. RY*( 5) O 1 0.00000 1.45569 11. RY*( 6) O 1 0.00000 2.26574 12. RY*( 7) O 1 0.00000 2.39299 13. RY*( 8) O 1 0.00000 2.39299 14. RY*( 9) O 1 0.00000 2.26574 15. RY*( 10) O 1 0.00000 2.86526 16. RY*( 1) H 2 0.00523 1.32434 17. RY*( 2) H 2 0.00088 2.64133 18. RY*( 3) H 2 0.00088 2.64133 19. RY*( 4) H 2 0.00000 3.16160 20. BD*( 1) O 1 - H 2 0.00000 0.74949 ------------------------------- Total Lewis 9.99300 ( 99.9300%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00700 ( 0.0700%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-CHWS-147|FOpt|RB3LYP|6-31G(d,p)|H1O1(1-)|KK5217| 22-Mar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine pop=(full,nbo)||OH-||-1,1|O,-1.6686705852,0.63953487,0. |H,-0.6852826548,0.63953487,0.||Version=EM64W-G09RevD.01|State=1-SG|HF =-75.7262919|RMSD=5.781e-010|RMSF=1.985e-006|Dipole=0.4468661,0.,0.|Qu adrupole=0.4926137,-0.2463068,-0.2463068,0.,0.,0.|PG=C*V [C*(H1O1)]||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 13:25:53 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kk5217\1styearlab\KKhoo_oh-_optf_pop.chk" --- OH- --- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-1.6686705852,0.63953487,0. H,0,-0.6852826548,0.63953487,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9834 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 -1.668671 0.639535 0.000000 2 1 0 -0.685283 0.639535 0.000000 --------------------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.109265 2 1 0 0.000000 0.000000 -0.874123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 551.2127877 551.2127877 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 20 basis functions, 35 primitive gaussians, 20 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.3049314901 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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= 20 RedAO= T EigKep= 6.17D-02 NBF= 11 1 4 4 NBsUse= 20 1.00D-06 EigRej= -1.00D+00 NBFU= 11 1 4 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kk5217\1styearlab\KKhoo_oh-_optf_pop.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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=905222. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -75.7262918512 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 20 NBasis= 20 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 20 NOA= 5 NOB= 5 NVA= 15 NVB= 15 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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=11 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=882639. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 8.33D-16 1.11D-08 XBig12= 7.15D+00 2.59D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 8.33D-16 1.11D-08 XBig12= 8.97D-01 5.11D-01. 6 vectors produced by pass 2 Test12= 8.33D-16 1.11D-08 XBig12= 1.14D-02 4.91D-02. 6 vectors produced by pass 3 Test12= 8.33D-16 1.11D-08 XBig12= 4.24D-06 9.05D-04. 6 vectors produced by pass 4 Test12= 8.33D-16 1.11D-08 XBig12= 1.21D-09 1.43D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 1.11D-08 XBig12= 4.29D-13 3.67D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 34 with 6 vectors. Isotropic polarizability for W= 0.000000 5.62 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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -18.66439 -0.48153 0.00774 0.16040 0.16040 Alpha virt. eigenvalues -- 0.41566 1.15200 1.23514 1.30164 1.30164 Alpha virt. eigenvalues -- 1.48297 2.00566 2.00566 2.26574 2.26574 Alpha virt. eigenvalues -- 2.75384 3.03712 3.03712 3.74991 3.92495 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.66439 -0.48153 0.00774 0.16040 0.16040 1 1 O 1S 0.99301 -0.21332 -0.09437 0.00000 0.00000 2 2S 0.02619 0.45438 0.14143 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.60320 4 2PY 0.00000 0.00000 0.00000 0.60320 0.00000 5 2PZ -0.00095 -0.10807 0.46233 0.00000 0.00000 6 3S 0.00892 0.48339 0.55597 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.54421 8 3PY 0.00000 0.00000 0.00000 0.54421 0.00000 9 3PZ -0.00026 -0.02625 0.26677 0.00000 0.00000 10 4XX -0.00740 -0.01093 -0.02291 0.00000 0.00000 11 4YY -0.00740 -0.01093 -0.02291 0.00000 0.00000 12 4ZZ -0.00713 0.00068 -0.05182 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 -0.02034 15 4YZ 0.00000 0.00000 0.00000 -0.02034 0.00000 16 2 H 1S 0.00014 0.18209 -0.27257 0.00000 0.00000 17 2S -0.00127 0.07287 -0.36997 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.02128 19 3PY 0.00000 0.00000 0.00000 0.02128 0.00000 20 3PZ -0.00040 0.02462 -0.00328 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.41566 1.15200 1.23514 1.30164 1.30164 1 1 O 1S 0.07507 0.03515 -0.00518 0.00000 0.00000 2 2S -0.05307 0.14830 -1.08206 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.98597 4 2PY 0.00000 0.00000 0.00000 -0.98597 0.00000 5 2PZ 0.33803 0.54688 -0.41673 0.00000 0.00000 6 3S -1.02830 -0.28031 1.92882 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.01556 8 3PY 0.00000 0.00000 0.00000 1.01556 0.00000 9 3PZ 0.69682 -0.21920 0.60178 0.00000 0.00000 10 4XX 0.05515 0.00928 -0.39144 0.00000 0.00000 11 4YY 0.05515 0.00928 -0.39144 0.00000 0.00000 12 4ZZ -0.00272 0.37821 -0.31365 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 -0.00746 15 4YZ 0.00000 0.00000 0.00000 -0.00746 0.00000 16 2 H 1S 0.03349 0.94113 0.56749 0.00000 0.00000 17 2S 1.60490 -0.80387 -0.59560 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00271 19 3PY 0.00000 0.00000 0.00000 0.00271 0.00000 20 3PZ 0.01703 -0.23198 0.03319 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 1.48297 2.00566 2.00566 2.26574 2.26574 1 1 O 1S -0.05393 0.00000 0.00000 0.00000 0.00000 2 2S -1.10210 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00917 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00917 0.00000 0.00000 5 2PZ 0.62752 0.00000 0.00000 0.00000 0.00000 6 3S 2.66308 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.16134 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.16134 0.00000 0.00000 9 3PZ -1.46919 0.00000 0.00000 0.00000 0.00000 10 4XX -0.28849 0.00000 0.00000 0.00000 0.86603 11 4YY -0.28849 0.00000 0.00000 0.00000 -0.86603 12 4ZZ -0.39097 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 1.00000 0.00000 14 4XZ 0.00000 0.71005 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.71005 0.00000 0.00000 16 2 H 1S -0.43924 0.00000 0.00000 0.00000 0.00000 17 2S -1.11481 0.00000 0.00000 0.00000 0.00000 18 3PX 0.00000 -0.49656 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 -0.49656 0.00000 0.00000 20 3PZ -0.14821 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 2.75384 3.03712 3.03712 3.74991 3.92495 1 1 O 1S 0.02628 0.00000 0.00000 -0.30709 0.31089 2 2S 0.32312 0.00000 0.00000 0.28327 -0.41483 3 2PX 0.00000 0.00000 0.00117 0.00000 0.00000 4 2PY 0.00000 0.00117 0.00000 0.00000 0.00000 5 2PZ -0.30996 0.00000 0.00000 -0.36290 -0.50380 6 3S -0.65348 0.00000 0.00000 2.72057 -1.45548 7 3PX 0.00000 0.00000 -0.27378 0.00000 0.00000 8 3PY 0.00000 -0.27378 0.00000 0.00000 0.00000 9 3PZ 0.52160 0.00000 0.00000 -0.91106 -0.49311 10 4XX 0.55583 0.00000 0.00000 -1.25848 0.79717 11 4YY 0.55583 0.00000 0.00000 -1.25848 0.79717 12 4ZZ -0.72259 0.00000 0.00000 0.05878 2.01842 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.82202 0.00000 0.00000 15 4YZ 0.00000 0.82202 0.00000 0.00000 0.00000 16 2 H 1S 0.72417 0.00000 0.00000 -0.97402 -1.14031 17 2S -0.07572 0.00000 0.00000 -0.81257 0.02657 18 3PX 0.00000 0.00000 1.01193 0.00000 0.00000 19 3PY 0.00000 1.01193 0.00000 0.00000 0.00000 20 3PZ -0.48570 0.00000 0.00000 -1.05657 -1.04460 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.08097 2 2S -0.16854 0.45431 3 2PX 0.00000 0.00000 0.72771 4 2PY 0.00000 0.00000 0.00000 0.72771 5 2PZ -0.04305 0.03251 0.00000 0.00000 0.45086 6 3S -0.29346 0.59702 0.00000 0.00000 0.40958 7 3PX 0.00000 0.00000 0.65654 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.65654 0.00000 9 3PZ -0.03967 0.05158 0.00000 0.00000 0.25234 10 4XX -0.00572 -0.01680 0.00000 0.00000 -0.01881 11 4YY -0.00572 -0.01680 0.00000 0.00000 -0.01881 12 4ZZ -0.00468 -0.01442 0.00000 0.00000 -0.04805 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02454 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02454 0.00000 16 2 H 1S -0.02596 0.08838 0.00000 0.00000 -0.29139 17 2S 0.03622 -0.03850 0.00000 0.00000 -0.35785 18 3PX 0.00000 0.00000 0.02567 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.02567 0.00000 20 3PZ -0.01067 0.02143 0.00000 0.00000 -0.00836 6 7 8 9 10 6 3S 1.08569 7 3PX 0.00000 0.59233 8 3PY 0.00000 0.00000 0.59233 9 3PZ 0.27124 0.00000 0.00000 0.14371 10 4XX -0.03618 0.00000 0.00000 -0.01165 0.00140 11 4YY -0.03618 0.00000 0.00000 -0.01165 0.00140 12 4ZZ -0.05709 0.00000 0.00000 -0.02768 0.00247 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02214 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02214 0.00000 0.00000 16 2 H 1S -0.12704 0.00000 0.00000 -0.15498 0.00851 17 2S -0.34096 0.00000 0.00000 -0.20122 0.01538 18 3PX 0.00000 0.02316 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.02316 0.00000 0.00000 20 3PZ 0.02015 0.00000 0.00000 -0.00304 -0.00038 11 12 13 14 15 11 4YY 0.00140 12 4ZZ 0.00247 0.00547 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00083 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00083 16 2 H 1S 0.00851 0.02849 0.00000 0.00000 0.00000 17 2S 0.01538 0.03846 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 -0.00087 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.00087 20 3PZ -0.00038 0.00038 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21490 17 2S 0.22822 0.28438 18 3PX 0.00000 0.00000 0.00091 19 3PY 0.00000 0.00000 0.00000 0.00091 20 3PZ 0.01076 0.00602 0.00000 0.00000 0.00123 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08097 2 2S -0.03939 0.45431 3 2PX 0.00000 0.00000 0.72771 4 2PY 0.00000 0.00000 0.00000 0.72771 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45086 6 3S -0.04909 0.45591 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.32927 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.32927 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12656 10 4XX -0.00019 -0.00919 0.00000 0.00000 0.00000 11 4YY -0.00019 -0.00919 0.00000 0.00000 0.00000 12 4ZZ -0.00016 -0.00789 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 -0.00082 0.02045 0.00000 0.00000 0.07937 17 2S 0.00243 -0.01429 0.00000 0.00000 0.05296 18 3PX 0.00000 0.00000 0.00334 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00334 0.00000 20 3PZ -0.00053 0.00683 0.00000 0.00000 0.00310 6 7 8 9 10 6 3S 1.08569 7 3PX 0.00000 0.59233 8 3PY 0.00000 0.00000 0.59233 9 3PZ 0.00000 0.00000 0.00000 0.14371 10 4XX -0.02529 0.00000 0.00000 0.00000 0.00140 11 4YY -0.02529 0.00000 0.00000 0.00000 0.00047 12 4ZZ -0.03991 0.00000 0.00000 0.00000 0.00082 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 -0.05245 0.00000 0.00000 0.08970 0.00133 17 2S -0.22903 0.00000 0.00000 0.09761 0.00601 18 3PX 0.00000 0.00618 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00618 0.00000 0.00000 20 3PZ 0.00520 0.00000 0.00000 0.00040 -0.00006 11 12 13 14 15 11 4YY 0.00140 12 4ZZ 0.00082 0.00547 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00083 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00083 16 2 H 1S 0.00133 0.01532 0.00000 0.00000 0.00000 17 2S 0.00601 0.01783 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00033 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00033 20 3PZ -0.00006 0.00016 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21490 17 2S 0.15024 0.28438 18 3PX 0.00000 0.00000 0.00091 19 3PY 0.00000 0.00000 0.00000 0.00091 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00123 Gross orbital populations: 1 1 1 O 1S 1.99304 2 2S 0.85755 3 2PX 1.06032 4 2PY 1.06032 5 2PZ 0.71285 6 3S 1.12574 7 3PX 0.92778 8 3PY 0.92778 9 3PZ 0.45798 10 4XX -0.02470 11 4YY -0.02470 12 4ZZ -0.00753 13 4XY 0.00000 14 4XZ 0.00115 15 4YZ 0.00115 16 2 H 1S 0.51938 17 2S 0.37415 18 3PX 0.01075 19 3PY 0.01075 20 3PZ 0.01627 Condensed to atoms (all electrons): 1 2 1 O 8.940210 0.128495 2 H 0.128495 0.802801 Mulliken charges: 1 1 O -1.068705 2 H 0.068705 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 APT charges: 1 1 O -0.875352 2 H -0.124648 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 Electronic spatial extent (au): = 20.0495 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1358 Tot= 1.1358 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9441 YY= -7.9441 ZZ= -6.9502 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3313 YY= -0.3313 ZZ= 0.6626 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.1907 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0078 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0078 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.2000 YYYY= -6.2000 ZZZZ= -9.9442 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0667 XXZZ= -2.7736 YYZZ= -2.7736 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.304931490124D+00 E-N=-1.924578171831D+02 KE= 7.540834818255D+01 Symmetry A1 KE= 6.694488494936D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.231731616594D+00 Symmetry B2 KE= 4.231731616594D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.664392 29.039022 2 O -0.481528 2.567385 3 O 0.007738 1.866036 4 O 0.160398 2.115866 5 O 0.160398 2.115866 6 V 0.415660 1.182812 7 V 1.152003 2.771011 8 V 1.235140 2.343794 9 V 1.301636 3.734604 10 V 1.301636 3.734604 11 V 1.482971 2.661077 12 V 2.005663 2.543765 13 V 2.005663 2.543765 14 V 2.265737 2.800000 15 V 2.265737 2.800000 16 V 2.753843 3.626241 17 V 3.037117 3.542785 18 V 3.037117 3.542785 19 V 3.749911 7.182528 20 V 3.924954 7.655753 Total kinetic energy from orbitals= 7.540834818255D+01 Exact polarizability: 3.275 0.000 3.275 0.000 0.000 10.320 Approx polarizability: 3.501 0.000 3.501 0.000 0.000 13.679 ******************************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: OH- Storage needed: 1364 in NPA, 1743 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99995 -18.51623 2 O 1 S Val( 2S) 1.87181 -0.46481 3 O 1 S Ryd( 3S) 0.00682 1.49083 4 O 1 S Ryd( 4S) 0.00000 3.66279 5 O 1 px Val( 2p) 1.99758 0.16247 6 O 1 px Ryd( 3p) 0.00036 1.30885 7 O 1 py Val( 2p) 1.99758 0.16247 8 O 1 py Ryd( 3p) 0.00036 1.30885 9 O 1 pz Val( 2p) 1.40229 0.19546 10 O 1 pz Ryd( 3p) 0.00270 1.45589 11 O 1 dxy Ryd( 3d) 0.00000 2.26574 12 O 1 dxz Ryd( 3d) 0.00118 2.39216 13 O 1 dyz Ryd( 3d) 0.00118 2.39216 14 O 1 dx2y2 Ryd( 3d) 0.00000 2.26574 15 O 1 dz2 Ryd( 3d) 0.00317 2.87003 16 H 2 S Val( 1S) 0.70759 0.38819 17 H 2 S Ryd( 2S) 0.00491 1.11066 18 H 2 px Ryd( 2p) 0.00088 2.64133 19 H 2 py Ryd( 2p) 0.00088 2.64133 20 H 2 pz Ryd( 2p) 0.00076 3.38348 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -1.28499 1.99995 7.26925 0.01578 9.28499 H 2 0.28499 0.00000 0.70759 0.00742 0.71501 ======================================================================= * Total * -1.00000 1.99995 7.97684 0.02320 10.00000 Natural Population -------------------------------------------------------- Core 1.99995 ( 99.9977% of 2) Valence 7.97684 ( 99.7105% of 8) Natural Minimal Basis 9.97680 ( 99.7680% of 10) Natural Rydberg Basis 0.02320 ( 0.2320% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.87)2p( 5.40)3S( 0.01)3d( 0.01) H 2 1S( 0.71) 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 9.99300 0.00700 1 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99995 ( 99.998% of 2) Valence Lewis 7.99305 ( 99.913% of 8) ================== ============================ Total Lewis 9.99300 ( 99.930% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00700 ( 0.070% of 10) ================== ============================ Total non-Lewis 0.00700 ( 0.070% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - H 2 ( 64.60%) 0.8037* O 1 s( 17.72%)p 4.63( 82.04%)d 0.01( 0.25%) 0.0000 -0.4153 0.0682 0.0000 0.0000 0.0000 0.0000 0.0000 0.9046 0.0457 0.0000 0.0000 0.0000 0.0000 -0.0495 ( 35.40%) 0.5950* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0001 0.0000 0.0000 -0.0248 2. (1.99995) 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 3. (1.99912) LP ( 1) O 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0243 0.0000 0.0000 0.0000 4. (1.99912) LP ( 2) O 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0135 0.0000 0.0000 0.0000 0.0000 -0.0243 0.0000 0.0000 5. (1.99481) LP ( 3) O 1 s( 82.70%)p 0.21( 17.30%)d 0.00( 0.00%) 0.0001 0.9092 0.0202 0.0000 0.0000 0.0000 0.0000 0.0000 0.4159 0.0004 0.0000 0.0000 0.0000 0.0000 0.0002 6. (0.00000) RY*( 1) O 1 s( 99.50%)p 0.00( 0.49%)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( 0.03%)p99.99( 99.96%)d 0.01( 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( 0.06%)d99.99( 99.94%) 13. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 14. (0.00000) RY*( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) O 1 s( 0.04%)p 4.68( 0.20%)d99.99( 99.75%) 16. (0.00523) RY*( 1) H 2 s( 93.80%)p 0.07( 6.20%) 0.0062 0.9685 0.0000 0.0000 -0.2489 17. (0.00088) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 18. (0.00088) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 6.26%)p14.98( 93.74%) 20. (0.00000) BD*( 1) O 1 - H 2 ( 35.40%) 0.5950* O 1 s( 17.72%)p 4.63( 82.04%)d 0.01( 0.25%) ( 64.60%) -0.8037* H 2 s( 99.94%)p 0.00( 0.06%) 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 ======================================================================================== 3. LP ( 1) O 1 -- -- 90.0 0.0 -- -- -- -- 4. LP ( 2) O 1 -- -- 90.0 90.0 -- -- -- -- 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 3. LP ( 1) O 1 / 17. RY*( 2) H 2 1.37 2.48 0.052 4. LP ( 2) O 1 / 18. RY*( 3) H 2 1.37 2.48 0.052 5. LP ( 3) O 1 / 16. RY*( 1) H 2 4.80 1.70 0.081 5. LP ( 3) O 1 / 20. BD*( 1) O 1 - H 2 0.65 1.12 0.024 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HO) 1. BD ( 1) O 1 - H 2 2.00000 -0.24589 2. CR ( 1) O 1 1.99995 -18.51591 3. LP ( 1) O 1 1.99912 0.16149 17(v) 4. LP ( 2) O 1 1.99912 0.16149 18(v) 5. LP ( 3) O 1 1.99481 -0.37213 16(v),20(g) 6. RY*( 1) O 1 0.00000 1.49106 7. RY*( 2) O 1 0.00000 3.66279 8. RY*( 3) O 1 0.00000 1.30900 9. RY*( 4) O 1 0.00000 1.30900 10. RY*( 5) O 1 0.00000 1.45569 11. RY*( 6) O 1 0.00000 2.26574 12. RY*( 7) O 1 0.00000 2.39299 13. RY*( 8) O 1 0.00000 2.39299 14. RY*( 9) O 1 0.00000 2.26574 15. RY*( 10) O 1 0.00000 2.86526 16. RY*( 1) H 2 0.00523 1.32434 17. RY*( 2) H 2 0.00088 2.64133 18. RY*( 3) H 2 0.00088 2.64133 19. RY*( 4) H 2 0.00000 3.16160 20. BD*( 1) O 1 - H 2 0.00000 0.74949 ------------------------------- Total Lewis 9.99300 ( 99.9300%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00700 ( 0.0700%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 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 --- -0.0026 -0.0025 -0.0025 10.8712 10.8712 3497.6934 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.7436141 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 SG Frequencies -- 3497.6934 Red. masses -- 1.0671 Frc consts -- 7.6916 IR Inten -- 338.0477 Atom AN X Y Z 1 8 0.00 0.00 0.06 2 1 0.00 0.00 -1.00 ------------------- - 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 Molecular mass: 17.00274 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 3.27413 3.27413 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 26.45401 Rotational constant (GHZ): 551.212788 Zero-point vibrational energy 20920.9 (Joules/Mol) 5.00020 (Kcal/Mol) Vibrational temperatures: 5032.39 (Kelvin) Zero-point correction= 0.007968 (Hartree/Particle) Thermal correction to Energy= 0.010329 Thermal correction to Enthalpy= 0.011273 Thermal correction to Gibbs Free Energy= -0.008320 Sum of electronic and zero-point Energies= -75.718324 Sum of electronic and thermal Energies= -75.715963 Sum of electronic and thermal Enthalpies= -75.715019 Sum of electronic and thermal Free Energies= -75.734612 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.481 4.968 41.237 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.437 Rotational 0.592 1.987 6.801 Vibrational 5.000 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.671439D+04 3.827007 8.812008 Total V=0 0.310582D+08 7.492177 17.251375 Vib (Bot) 0.216187D-03 -3.665170 -8.439367 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.275571D+07 6.440234 14.829186 Rotational 0.112705D+02 1.051943 2.422189 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000003438 0.000000000 0.000000000 2 1 -0.000003438 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003438 RMS 0.000001985 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003438 RMS 0.000003438 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 R1 0.43894 ITU= 0 Eigenvalues --- 0.43894 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85833 0.00000 0.00000 -0.00001 -0.00001 1.85833 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-1.346202D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9834 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-147|Freq|RB3LYP|6-31G(d,p)|H1O1(1-)|KK5217| 22-Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||OH-||-1,1|O,-1.6686705852,0.63953487,0.|H,-0.68528265 48,0.63953487,0.||Version=EM64W-G09RevD.01|State=1-SG|HF=-75.7262919|R MSD=0.000e+000|RMSF=1.985e-006|ZeroPoint=0.0079683|Thermal=0.0103288|D ipole=0.4468661,0.,0.|DipoleDeriv=-0.3673525,0.,0.,0.,-1.1293522,0.,0. ,0.,-1.1293522,-0.6326475,0.,0.,0.,0.1293522,0.,0.,0.,0.1293522|Polar= 10.3204938,0.,3.2746941,0.,0.,3.2746941|PG=C*V [C*(H1O1)]|NImag=0||0.4 3893790,0.,0.00000424,0.,0.,0.00000424,-0.43893790,0.,0.,0.43893790,0. ,-0.00000424,0.,0.,0.00000424,0.,0.,-0.00000424,0.,0.,0.00000424||-0.0 0000344,0.,0.,0.00000344,0.,0.|||@ ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 13:26:39 2018.