Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2736. 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 07-Mar-2018 ****************************************** %chk=H:\IMM2_wikipage\li01338507_H2O_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- H2O optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. -0.17314 H 0. -1.22496 0.69257 H 0. 1.22496 0.69257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,3) 1.5 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 -0.173144 2 1 0 0.000000 -1.224962 0.692574 3 1 0 0.000000 1.224962 0.692574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.500000 0.000000 3 H 1.500000 2.449925 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 0.173144 2 1 0 0.000000 1.224962 -0.692574 3 1 0 0.000000 -1.224962 -0.692574 --------------------------------------------------------------------- Rotational constants (GHZ): 376.6992681 167.0923589 115.7494271 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 5.8605542288 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= 7.47D-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) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (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) = -76.2259521350 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0161 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.20294 -0.88584 -0.39029 -0.33789 -0.28023 Alpha virt. eigenvalues -- -0.09561 -0.04378 0.67040 0.72355 0.86208 Alpha virt. eigenvalues -- 0.88366 1.03397 1.03957 1.62827 1.62871 Alpha virt. eigenvalues -- 1.67821 1.75505 1.75670 2.03143 2.14080 Alpha virt. eigenvalues -- 2.14415 2.20903 2.77277 2.93342 3.37695 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -19.20294 -0.88584 -0.39029 -0.33789 -0.28023 1 1 O 1S 0.99311 -0.22840 0.00000 -0.05543 0.00000 2 2S 0.02598 0.51664 0.00000 0.11802 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.66585 4 2PY 0.00000 0.00000 0.47613 0.00000 0.00000 5 2PZ -0.00073 -0.04331 0.00000 0.50983 0.00000 6 3S 0.00819 0.54032 0.00000 0.25236 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.48202 8 3PY 0.00000 0.00000 0.29876 0.00000 0.00000 9 3PZ 0.00008 -0.03092 0.00000 0.34329 0.00000 10 4XX -0.00723 -0.01334 0.00000 -0.00198 0.00000 11 4YY -0.00726 0.00546 0.00000 -0.01126 0.00000 12 4ZZ -0.00726 0.00005 0.00000 -0.02374 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01331 15 4YZ 0.00000 0.00000 -0.02247 0.00000 0.00000 16 2 H 1S 0.00006 0.05010 0.19697 -0.17065 0.00000 17 2S -0.00045 0.02183 0.24176 -0.23771 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00913 19 3PY -0.00013 -0.00539 -0.00707 0.00835 0.00000 20 3PZ 0.00008 0.00386 0.00835 0.00131 0.00000 21 3 H 1S 0.00006 0.05010 -0.19697 -0.17065 0.00000 22 2S -0.00045 0.02183 -0.24176 -0.23771 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00913 24 3PY 0.00013 0.00539 -0.00707 -0.00835 0.00000 25 3PZ 0.00008 0.00386 -0.00835 0.00131 0.00000 6 7 8 9 10 (A1)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- -0.09561 -0.04378 0.67040 0.72355 0.86208 1 1 O 1S 0.05872 0.00000 0.01176 0.00000 -0.01961 2 2S -0.11628 0.00000 0.13319 0.00000 -1.09891 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.49343 0.00000 0.30587 0.00000 5 2PZ 0.42848 0.00000 -0.30098 0.00000 -0.56615 6 3S -0.39166 0.00000 -0.60246 0.00000 2.01800 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.48694 0.00000 -0.50200 0.00000 9 3PZ 0.40211 0.00000 0.39293 0.00000 0.54253 10 4XX 0.01584 0.00000 0.10796 0.00000 -0.36351 11 4YY 0.02425 0.00000 -0.05217 0.00000 -0.32924 12 4ZZ 0.00555 0.00000 0.03291 0.00000 -0.36391 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 -0.00192 0.00000 0.13441 0.00000 16 2 H 1S 0.20710 0.21050 -0.81482 -0.81919 0.12793 17 2S 0.54157 0.58269 0.88896 1.02056 -0.30411 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.01129 0.01117 0.00488 0.03043 -0.00151 20 3PZ -0.00276 -0.01237 -0.00967 -0.01142 0.04513 21 3 H 1S 0.20710 -0.21050 -0.81482 0.81919 0.12793 22 2S 0.54157 -0.58269 0.88896 -1.02056 -0.30411 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY -0.01129 0.01117 -0.00488 0.03043 0.00151 25 3PZ -0.00276 0.01237 -0.00967 0.01142 0.04513 11 12 13 14 15 (B1)--V (A1)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- 0.88366 1.03397 1.03957 1.62827 1.62871 1 1 O 1S 0.00000 -0.02435 0.00000 0.03150 0.00000 2 2S 0.00000 -0.95204 0.00000 0.00604 0.00000 3 2PX -0.93454 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.89750 0.00000 0.08677 5 2PZ 0.00000 0.69282 0.00000 0.10147 0.00000 6 3S 0.00000 1.76197 0.00000 -0.28740 0.00000 7 3PX 1.02620 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 1.18787 0.00000 0.06798 9 3PZ 0.00000 -0.92578 0.00000 -0.09270 0.00000 10 4XX 0.00000 -0.21549 0.00000 -0.15140 0.00000 11 4YY 0.00000 -0.39447 0.00000 0.82299 0.00000 12 4ZZ 0.00000 -0.25234 0.00000 -0.44065 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01574 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.14439 0.00000 0.70892 16 2 H 1S 0.00000 -0.30620 -0.32704 -0.16605 0.27875 17 2S 0.00000 -0.18749 -0.06695 0.12997 -0.23785 18 3PX 0.06947 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 -0.07697 0.04375 -0.02501 0.36380 20 3PZ 0.00000 -0.04289 0.05744 0.37338 -0.11776 21 3 H 1S 0.00000 -0.30620 0.32704 -0.16605 -0.27875 22 2S 0.00000 -0.18749 0.06695 0.12997 0.23785 23 3PX 0.06947 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.07697 0.04375 0.02501 0.36380 25 3PZ 0.00000 -0.04289 -0.05744 0.37338 0.11776 16 17 18 19 20 (A2)--V (B1)--V (A1)--V (B2)--V (B1)--V Eigenvalues -- 1.67821 1.75505 1.75670 2.03143 2.14080 1 1 O 1S 0.00000 0.00000 0.03223 0.00000 0.00000 2 2S 0.00000 0.00000 0.08011 0.00000 0.00000 3 2PX 0.00000 -0.07546 0.00000 0.00000 0.13846 4 2PY 0.00000 0.00000 0.00000 0.11839 0.00000 5 2PZ 0.00000 0.00000 -0.04070 0.00000 0.00000 6 3S 0.00000 0.00000 -0.41022 0.00000 0.00000 7 3PX 0.00000 0.14583 0.00000 0.00000 -0.24788 8 3PY 0.00000 0.00000 0.00000 -0.25090 0.00000 9 3PZ 0.00000 0.00000 0.16820 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.74259 0.00000 0.00000 11 4YY 0.00000 0.00000 0.23272 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.78109 0.00000 0.00000 13 4XY 0.80363 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.88413 0.00000 0.00000 0.47025 15 4YZ 0.00000 0.00000 0.00000 -0.19067 0.00000 16 2 H 1S 0.00000 0.00000 -0.08995 0.01176 0.00000 17 2S 0.00000 0.00000 0.13702 0.05288 0.00000 18 3PX 0.37806 -0.29733 0.00000 0.00000 0.64841 19 3PY 0.00000 0.00000 -0.26837 0.36603 0.00000 20 3PZ 0.00000 0.00000 -0.00445 0.59503 0.00000 21 3 H 1S 0.00000 0.00000 -0.08995 -0.01176 0.00000 22 2S 0.00000 0.00000 0.13702 -0.05288 0.00000 23 3PX -0.37806 -0.29733 0.00000 0.00000 0.64841 24 3PY 0.00000 0.00000 0.26837 0.36603 0.00000 25 3PZ 0.00000 0.00000 -0.00445 -0.59503 0.00000 21 22 23 24 25 (A2)--V (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.14415 2.20903 2.77277 2.93342 3.37695 1 1 O 1S 0.00000 -0.00170 -0.08821 0.00000 -0.42641 2 2S 0.00000 -0.05384 -0.51830 0.00000 0.52284 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.21479 0.00000 5 2PZ 0.00000 0.12290 0.16162 0.00000 0.06037 6 3S 0.00000 0.10600 1.57194 0.00000 2.70139 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.74678 0.00000 9 3PZ 0.00000 -0.23546 -0.56887 0.00000 -0.15892 10 4XX 0.00000 -0.07415 -0.82439 0.00000 -1.44853 11 4YY 0.00000 -0.45037 0.24337 0.00000 -1.37209 12 4ZZ 0.00000 0.50160 -0.25612 0.00000 -1.40091 13 4XY 0.60045 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 0.76058 0.00000 16 2 H 1S 0.00000 -0.01574 -0.11429 0.13521 -0.01846 17 2S 0.00000 -0.03576 -0.35678 0.30353 -0.21528 18 3PX -0.60021 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.38478 0.63503 -0.56576 -0.02128 20 3PZ 0.00000 0.49694 -0.39028 0.45057 0.03406 21 3 H 1S 0.00000 -0.01574 -0.11429 -0.13521 -0.01846 22 2S 0.00000 -0.03576 -0.35678 -0.30353 -0.21528 23 3PX 0.60021 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.38478 -0.63503 -0.56576 0.02128 25 3PZ 0.00000 0.49694 -0.39028 -0.45057 0.03406 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.08301 2 2S -0.19748 0.56304 3 2PX 0.00000 0.00000 0.88672 4 2PY 0.00000 0.00000 0.00000 0.45339 5 2PZ -0.03818 0.07555 0.00000 0.00000 0.52361 6 3S -0.25853 0.61830 0.00000 0.00000 0.21051 7 3PX 0.00000 0.00000 0.64191 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.28449 0.00000 9 3PZ -0.02377 0.04908 0.00000 0.00000 0.35271 10 4XX -0.00805 -0.01463 0.00000 0.00000 -0.00086 11 4YY -0.01567 0.00261 0.00000 0.00000 -0.01195 12 4ZZ -0.01181 -0.00593 0.00000 0.00000 -0.02421 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01772 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02140 0.00000 16 2 H 1S -0.00385 0.01149 0.00000 0.18756 -0.17835 17 2S 0.01548 -0.03358 0.00000 0.23021 -0.24427 18 3PX 0.00000 0.00000 0.01216 0.00000 0.00000 19 3PY 0.00127 -0.00361 0.00000 -0.00674 0.00898 20 3PZ -0.00175 0.00430 0.00000 0.00795 0.00101 21 3 H 1S -0.00385 0.01149 0.00000 -0.18756 -0.17835 22 2S 0.01548 -0.03358 0.00000 -0.23021 -0.24427 23 3PX 0.00000 0.00000 0.01216 0.00000 0.00000 24 3PY -0.00127 0.00361 0.00000 -0.00674 -0.00898 25 3PZ -0.00175 0.00430 0.00000 -0.00795 0.00101 6 7 8 9 10 6 3S 0.71141 7 3PX 0.00000 0.46469 8 3PY 0.00000 0.00000 0.17851 9 3PZ 0.13985 0.00000 0.00000 0.23760 10 4XX -0.01553 0.00000 0.00000 -0.00054 0.00047 11 4YY 0.00010 0.00000 0.00000 -0.00807 0.00000 12 4ZZ -0.01205 0.00000 0.00000 -0.01631 0.00020 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01283 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01343 0.00000 0.00000 16 2 H 1S -0.03199 0.00000 0.11769 -0.12026 -0.00066 17 2S -0.09639 0.00000 0.14445 -0.16455 0.00037 18 3PX 0.00000 0.00880 0.00000 0.00000 0.00000 19 3PY -0.00162 0.00000 -0.00423 0.00607 0.00011 20 3PZ 0.00484 0.00000 0.00499 0.00066 -0.00011 21 3 H 1S -0.03199 0.00000 -0.11769 -0.12026 -0.00066 22 2S -0.09639 0.00000 -0.14445 -0.16455 0.00037 23 3PX 0.00000 0.00880 0.00000 0.00000 0.00000 24 3PY 0.00162 0.00000 -0.00423 -0.00607 -0.00011 25 3PZ 0.00484 0.00000 -0.00499 0.00066 -0.00011 11 12 13 14 15 11 4YY 0.00042 12 4ZZ 0.00064 0.00123 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00035 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00101 16 2 H 1S 0.00439 0.00811 0.00000 0.00000 -0.00885 17 2S 0.00560 0.01130 0.00000 0.00000 -0.01086 18 3PX 0.00000 0.00000 0.00000 -0.00024 0.00000 19 3PY -0.00025 -0.00040 0.00000 0.00000 0.00032 20 3PZ 0.00001 -0.00006 0.00000 0.00000 -0.00038 21 3 H 1S 0.00439 0.00811 0.00000 0.00000 0.00885 22 2S 0.00560 0.01130 0.00000 0.00000 0.01086 23 3PX 0.00000 0.00000 0.00000 -0.00024 0.00000 24 3PY 0.00025 0.00040 0.00000 0.00000 0.00032 25 3PZ 0.00001 -0.00006 0.00000 0.00000 0.00038 16 17 18 19 20 16 2 H 1S 0.14086 17 2S 0.17855 0.23086 18 3PX 0.00000 0.00000 0.00017 19 3PY -0.00618 -0.00763 0.00000 0.00030 20 3PZ 0.00323 0.00358 0.00000 -0.00014 0.00017 21 3 H 1S -0.01433 -0.01192 0.00000 -0.00060 -0.00335 22 2S -0.01192 -0.00293 0.00000 -0.00078 -0.00450 23 3PX 0.00000 0.00000 0.00017 0.00000 0.00000 24 3PY 0.00060 0.00078 0.00000 -0.00010 -0.00010 25 3PZ -0.00335 -0.00450 0.00000 0.00010 -0.00011 21 22 23 24 25 21 3 H 1S 0.14086 22 2S 0.17855 0.23086 23 3PX 0.00000 0.00000 0.00017 24 3PY 0.00618 0.00763 0.00000 0.00030 25 3PZ 0.00323 0.00358 0.00000 0.00014 0.00017 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08301 2 2S -0.04615 0.56304 3 2PX 0.00000 0.00000 0.88672 4 2PY 0.00000 0.00000 0.00000 0.45339 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.52361 6 3S -0.04325 0.47216 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.32193 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14268 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.17689 10 4XX -0.00027 -0.00800 0.00000 0.00000 0.00000 11 4YY -0.00053 0.00143 0.00000 0.00000 0.00000 12 4ZZ -0.00040 -0.00324 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 -0.00001 0.00043 0.00000 0.00900 0.00605 17 2S 0.00050 -0.00662 0.00000 0.02227 0.01670 18 3PX 0.00000 0.00000 0.00013 0.00000 0.00000 19 3PY 0.00000 0.00013 0.00000 0.00034 0.00039 20 3PZ 0.00000 0.00011 0.00000 0.00035 -0.00002 21 3 H 1S -0.00001 0.00043 0.00000 0.00900 0.00605 22 2S 0.00050 -0.00662 0.00000 0.02227 0.01670 23 3PX 0.00000 0.00000 0.00013 0.00000 0.00000 24 3PY 0.00000 0.00013 0.00000 0.00034 0.00039 25 3PZ 0.00000 0.00011 0.00000 0.00035 -0.00002 6 7 8 9 10 6 3S 0.71141 7 3PX 0.00000 0.46469 8 3PY 0.00000 0.00000 0.17851 9 3PZ 0.00000 0.00000 0.00000 0.23760 10 4XX -0.01086 0.00000 0.00000 0.00000 0.00047 11 4YY 0.00007 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.00842 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 -0.00540 0.00000 0.03444 0.02487 -0.00002 17 2S -0.04077 0.00000 0.05496 0.04425 0.00008 18 3PX 0.00000 0.00087 0.00000 0.00000 0.00000 19 3PY 0.00019 0.00000 0.00055 0.00099 0.00000 20 3PZ 0.00041 0.00000 0.00081 -0.00001 0.00000 21 3 H 1S -0.00540 0.00000 0.03444 0.02487 -0.00002 22 2S -0.04077 0.00000 0.05496 0.04425 0.00008 23 3PX 0.00000 0.00087 0.00000 0.00000 0.00000 24 3PY 0.00019 0.00000 0.00055 0.00099 0.00000 25 3PZ 0.00041 0.00000 0.00081 -0.00001 0.00000 11 12 13 14 15 11 4YY 0.00042 12 4ZZ 0.00021 0.00123 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00035 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00101 16 2 H 1S 0.00056 0.00064 0.00000 0.00000 0.00106 17 2S 0.00153 0.00273 0.00000 0.00000 0.00081 18 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 19 3PY 0.00003 0.00004 0.00000 0.00000 0.00005 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 21 3 H 1S 0.00056 0.00064 0.00000 0.00000 0.00106 22 2S 0.00153 0.00273 0.00000 0.00000 0.00081 23 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 24 3PY 0.00003 0.00004 0.00000 0.00000 0.00005 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 16 17 18 19 20 16 2 H 1S 0.14086 17 2S 0.11754 0.23086 18 3PX 0.00000 0.00000 0.00017 19 3PY 0.00000 0.00000 0.00000 0.00030 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 21 3 H 1S -0.00001 -0.00047 0.00000 0.00000 0.00000 22 2S -0.00047 -0.00052 0.00000 0.00003 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.14086 22 2S 0.11754 0.23086 23 3PX 0.00000 0.00000 0.00017 24 3PY 0.00000 0.00000 0.00000 0.00030 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 Gross orbital populations: 1 1 1 O 1S 1.99341 2 2S 0.96734 3 2PX 1.20891 4 2PY 0.65998 5 2PZ 0.74673 6 3S 1.02997 7 3PX 0.78836 8 3PY 0.50273 9 3PZ 0.55469 10 4XX -0.01849 11 4YY 0.00584 12 4ZZ -0.00373 13 4XY 0.00000 14 4XZ 0.00037 15 4YZ 0.00492 16 2 H 1S 0.32955 17 2S 0.44386 18 3PX 0.00118 19 3PY 0.00304 20 3PZ 0.00185 21 3 H 1S 0.32955 22 2S 0.44386 23 3PX 0.00118 24 3PY 0.00304 25 3PZ 0.00185 Condensed to atoms (all electrons): 1 2 3 1 O 8.094117 0.173466 0.173466 2 H 0.173466 0.607434 -0.001425 3 H 0.173466 -0.001425 0.607434 Mulliken charges: 1 1 O -0.441050 2 H 0.220525 3 H 0.220525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 27.8714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7971 Tot= 1.7971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9934 YY= -3.1816 ZZ= -6.1385 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2223 YY= 2.5896 ZZ= -0.3673 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0250 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2297 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.7209 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.2676 YYYY= -12.9514 ZZZZ= -10.6008 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4767 XXZZ= -2.9722 YYZZ= -2.8291 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.860554228839D+00 E-N=-1.917415906081D+02 KE= 7.501748989162D+01 Symmetry A1 KE= 6.734745213260D+01 Symmetry A2 KE= 2.572348805803D-35 Symmetry B1 KE= 4.788471730195D+00 Symmetry B2 KE= 2.881566028823D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.202945 29.045170 2 (A1)--O -0.885845 2.878759 3 (B2)--O -0.390294 1.440783 4 (A1)--O -0.337888 1.749797 5 (B1)--O -0.280234 2.394236 6 (A1)--V -0.095608 1.521528 7 (B2)--V -0.043784 1.672300 8 (A1)--V 0.670404 1.897976 9 (B2)--V 0.723548 1.928547 10 (A1)--V 0.862085 2.483893 11 (B1)--V 0.883657 3.416605 12 (A1)--V 1.033965 2.969713 13 (B2)--V 1.039570 3.402179 14 (A1)--V 1.628269 2.599184 15 (B2)--V 1.628710 2.607483 16 (A2)--V 1.678206 2.580441 17 (B1)--V 1.755046 2.685351 18 (A1)--V 1.756697 2.702443 19 (B2)--V 2.031431 2.835104 20 (B1)--V 2.140805 2.998357 21 (A2)--V 2.144145 3.007565 22 (A1)--V 2.209034 3.096917 23 (A1)--V 2.772775 3.730299 24 (B2)--V 2.933420 3.972718 25 (A1)--V 3.376946 9.299361 Total kinetic energy from orbitals= 7.501748989162D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: H2O optimisation 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) 1.99999 -19.10179 2 O 1 S Val( 2S) 1.94667 -0.94154 3 O 1 S Ryd( 3S) 0.00140 1.05350 4 O 1 S Ryd( 4S) 0.00000 3.34459 5 O 1 px Val( 2p) 1.99924 -0.27945 6 O 1 px Ryd( 3p) 0.00004 0.89462 7 O 1 py Val( 2p) 1.31369 -0.26481 8 O 1 py Ryd( 3p) 0.00000 1.02551 9 O 1 pz Val( 2p) 1.40080 -0.26423 10 O 1 pz Ryd( 3p) 0.00011 0.93832 11 O 1 dxy Ryd( 3d) 0.00000 1.82766 12 O 1 dxz Ryd( 3d) 0.00037 1.83050 13 O 1 dyz Ryd( 3d) 0.00115 2.05397 14 O 1 dx2y2 Ryd( 3d) 0.00039 1.94879 15 O 1 dz2 Ryd( 3d) 0.00029 1.82021 16 H 2 S Val( 1S) 0.66729 -0.17525 17 H 2 S Ryd( 2S) 0.00002 0.74935 18 H 2 px Ryd( 2p) 0.00017 2.02415 19 H 2 py Ryd( 2p) 0.00024 2.30342 20 H 2 pz Ryd( 2p) 0.00020 2.17146 21 H 3 S Val( 1S) 0.66729 -0.17525 22 H 3 S Ryd( 2S) 0.00002 0.74935 23 H 3 px Ryd( 2p) 0.00017 2.02415 24 H 3 py Ryd( 2p) 0.00024 2.30342 25 H 3 pz Ryd( 2p) 0.00020 2.17146 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.66414 1.99999 6.66040 0.00376 8.66414 H 2 0.33207 0.00000 0.66729 0.00063 0.66793 H 3 0.33207 0.00000 0.66729 0.00063 0.66793 ======================================================================= * Total * 0.00000 1.99999 7.99498 0.00503 10.00000 Natural Population -------------------------------------------------------- Core 1.99999 ( 99.9993% of 2) Valence 7.99498 ( 99.9373% of 8) Natural Minimal Basis 9.99497 ( 99.9497% of 10) Natural Rydberg Basis 0.00503 ( 0.0503% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.95)2p( 4.71) H 2 1S( 0.67) H 3 1S( 0.67) 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 9.99896 0.00104 1 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99999 ( 99.999% of 2) Valence Lewis 7.99897 ( 99.987% of 8) ================== ============================ Total Lewis 9.99896 ( 99.990% of 10) ----------------------------------------------------- Valence non-Lewis 0.00034 ( 0.003% of 10) Rydberg non-Lewis 0.00070 ( 0.007% of 10) ================== ============================ Total non-Lewis 0.00104 ( 0.010% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99971) BD ( 1) O 1 - H 2 ( 66.62%) 0.8162* O 1 s( 4.12%)p23.27( 95.82%)d 0.02( 0.06%) 0.0000 0.2017 -0.0221 0.0000 0.0000 0.0000 0.7068 0.0003 -0.6772 0.0060 0.0000 0.0000 -0.0209 -0.0099 0.0101 ( 33.38%) 0.5777* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0185 0.0089 2. (1.99971) BD ( 1) O 1 - H 3 ( 66.62%) 0.8162* O 1 s( 4.12%)p23.27( 95.82%)d 0.02( 0.06%) 0.0000 -0.2017 0.0221 0.0000 0.0000 0.0000 0.7068 0.0003 0.6772 -0.0060 0.0000 0.0000 -0.0209 0.0099 -0.0101 ( 33.38%) 0.5777* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0001 0.0000 -0.0185 -0.0089 3. (1.99999) CR ( 1) O 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99989) LP ( 1) O 1 s( 91.85%)p 0.09( 8.14%)d 0.00( 0.01%) 0.0000 0.9584 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.2853 0.0020 0.0000 0.0000 0.0000 -0.0081 -0.0025 5. (1.99965) LP ( 2) O 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) O 1 s( 99.90%)p 0.00( 0.10%)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%) 9. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%) 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( 0.02%)d99.99( 99.98%) 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( 0.01%)p 0.90( 0.01%)d99.99( 99.97%) 15. (0.00000) RY*(10) O 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 16. (0.00017) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 17. (0.00017) RY*( 2) H 2 s( 11.13%)p 7.99( 88.87%) -0.0118 0.3333 0.0000 -0.1966 0.9220 18. (0.00000) RY*( 3) H 2 s( 0.47%)p99.99( 99.53%) 19. (0.00001) RY*( 4) H 2 s( 88.45%)p 0.13( 11.55%) 20. (0.00017) RY*( 1) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 21. (0.00017) RY*( 2) H 3 s( 11.13%)p 7.99( 88.87%) -0.0118 0.3333 0.0000 0.1966 0.9220 22. (0.00000) RY*( 3) H 3 s( 0.47%)p99.99( 99.53%) 23. (0.00001) RY*( 4) H 3 s( 88.45%)p 0.13( 11.55%) 24. (0.00017) BD*( 1) O 1 - H 2 ( 33.38%) 0.5777* O 1 s( 4.12%)p23.27( 95.82%)d 0.02( 0.06%) 0.0000 -0.2017 0.0221 0.0000 0.0000 0.0000 -0.7068 -0.0003 0.6772 -0.0060 0.0000 0.0000 0.0209 0.0099 -0.0101 ( 66.62%) -0.8162* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0001 0.0000 0.0185 -0.0089 25. (0.00017) BD*( 1) O 1 - H 3 ( 33.38%) 0.5777* O 1 s( 4.12%)p23.27( 95.82%)d 0.02( 0.06%) 0.0000 0.2017 -0.0221 0.0000 0.0000 0.0000 -0.7068 -0.0003 -0.6772 0.0060 0.0000 0.0000 0.0209 -0.0099 0.0101 ( 66.62%) -0.8162* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 0.0185 0.0089 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 90.0 133.5 90.0 8.3 -- -- -- 2. BD ( 1) O 1 - H 3 125.3 270.0 133.5 270.0 8.3 -- -- -- 5. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2O) 1. BD ( 1) O 1 - H 2 1.99971 -0.41799 2. BD ( 1) O 1 - H 3 1.99971 -0.41799 3. CR ( 1) O 1 1.99999 -19.10178 4. LP ( 1) O 1 1.99989 -0.87859 5. LP ( 2) O 1 1.99965 -0.27983 6. RY*( 1) O 1 0.00000 1.05224 7. RY*( 2) O 1 0.00000 3.34459 8. RY*( 3) O 1 0.00000 0.89466 9. RY*( 4) O 1 0.00000 1.02549 10. RY*( 5) O 1 0.00000 0.93845 11. RY*( 6) O 1 0.00000 1.82766 12. RY*( 7) O 1 0.00000 1.83084 13. RY*( 8) O 1 0.00000 2.05327 14. RY*( 9) O 1 0.00000 1.94862 15. RY*( 10) O 1 0.00000 1.82065 16. RY*( 1) H 2 0.00017 2.02415 17. RY*( 2) H 2 0.00017 2.08945 18. RY*( 3) H 2 0.00000 2.21946 19. RY*( 4) H 2 0.00001 0.91349 20. RY*( 1) H 3 0.00017 2.02415 21. RY*( 2) H 3 0.00017 2.08945 22. RY*( 3) H 3 0.00000 2.21946 23. RY*( 4) H 3 0.00001 0.91349 24. BD*( 1) O 1 - H 2 0.00017 -0.05063 25. BD*( 1) O 1 - H 3 0.00017 -0.05063 ------------------------------- Total Lewis 9.99896 ( 99.9896%) Valence non-Lewis 0.00034 ( 0.0034%) Rydberg non-Lewis 0.00070 ( 0.0070%) ------------------------------- 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 0.105556256 2 1 0.000000000 0.095372945 -0.052778128 3 1 0.000000000 -0.095372945 -0.052778128 ------------------------------------------------------------------- Cartesian Forces: Max 0.105556256 RMS 0.062276429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108346153 RMS 0.090597793 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 0.11333 R2 0.00000 0.11333 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.11333 0.11333 0.16000 RFO step: Lambda=-1.09577803D-01 EMin= 1.13327291D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.17120070 RMS(Int)= 0.00832974 Iteration 2 RMS(Cart)= 0.00609033 RMS(Int)= 0.00000985 Iteration 3 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.01D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.10835 0.00000 -0.20868 -0.20868 2.62591 R2 2.83459 -0.10835 0.00000 -0.20868 -0.20868 2.62591 A1 1.91114 -0.03385 0.00000 -0.05392 -0.05392 1.85722 Item Value Threshold Converged? Maximum Force 0.108346 0.000450 NO RMS Force 0.090598 0.000300 NO Maximum Displacement 0.212045 0.001800 NO RMS Displacement 0.175677 0.001200 NO Predicted change in Energy=-4.187664D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.150852 2 1 0 0.000000 -1.112753 0.681429 3 1 0 0.000000 1.112753 0.681429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.389572 0.000000 3 H 1.389572 2.225506 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 0.166456 2 1 0 0.000000 1.112753 -0.665825 3 1 0 0.000000 -1.112753 -0.665825 --------------------------------------------------------------------- Rotational constants (GHZ): 407.5750957 202.4903647 135.2806135 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 6.3309017468 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= 6.80D-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: "H:\IMM2_wikipage\li01338507_H2O_opt.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) = -76.2743485138 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0158 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 0.119434398 2 1 0.000000000 0.098529310 -0.059717199 3 1 0.000000000 -0.098529310 -0.059717199 ------------------------------------------------------------------- Cartesian Forces: Max 0.119434398 RMS 0.067340687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114668585 RMS 0.095151907 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= -4.84D-02 DEPred=-4.19D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.16D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.04255 R2 -0.07078 0.04255 A1 -0.00797 -0.00797 0.14450 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02897 0.11333 0.14523 RFO step: Lambda=-1.79353644D-01 EMin=-2.89703501D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.17239968 RMS(Int)= 0.12694350 Iteration 2 RMS(Cart)= 0.10726938 RMS(Int)= 0.00020040 Iteration 3 RMS(Cart)= 0.00025054 RMS(Int)= 0.00000003 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.47D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62591 -0.11467 0.00000 -0.35408 -0.35408 2.27184 R2 2.62591 -0.11467 0.00000 -0.35408 -0.35408 2.27184 A1 1.85722 -0.02939 0.00000 -0.06181 -0.06181 1.79541 Item Value Threshold Converged? Maximum Force 0.114669 0.000450 NO RMS Force 0.095152 0.000300 NO Maximum Displacement 0.326451 0.001800 NO RMS Displacement 0.276569 0.001200 NO Predicted change in Energy=-8.663232D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.095638 2 1 0 0.000000 -0.940003 0.653821 3 1 0 0.000000 0.940003 0.653821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.202204 0.000000 3 H 1.202204 1.880006 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 0.149892 2 1 0 0.000000 0.940003 -0.599567 3 1 0 0.000000 -0.940003 -0.599567 --------------------------------------------------------------------- Rotational constants (GHZ): 502.6339296 283.7551842 181.3669350 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 7.3242388236 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= 5.66D-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: "H:\IMM2_wikipage\li01338507_H2O_opt.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) = -76.3567156853 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0143 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 0.123233564 2 1 0.000000000 0.089508639 -0.061616782 3 1 0.000000000 -0.089508639 -0.061616782 ------------------------------------------------------------------- Cartesian Forces: Max 0.123233564 RMS 0.065661895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108398942 RMS 0.089070190 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 2 3 DE= -8.24D-02 DEPred=-8.66D-02 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.51D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.06536 R2 -0.04797 0.06536 A1 0.00186 0.00186 0.17411 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01734 0.11333 0.17415 RFO step: Lambda=-1.45218742D-01 EMin= 1.73388633D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.15736680 RMS(Int)= 0.32645622 Iteration 2 RMS(Cart)= 0.13784187 RMS(Int)= 0.16315273 Iteration 3 RMS(Cart)= 0.13927609 RMS(Int)= 0.00002968 Iteration 4 RMS(Cart)= 0.00002730 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.02D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27184 -0.10840 0.00000 -0.59927 -0.59927 1.67256 R2 2.27184 -0.10840 0.00000 -0.59927 -0.59927 1.67256 A1 1.79541 -0.01732 0.00000 -0.04181 -0.04181 1.75360 Item Value Threshold Converged? Maximum Force 0.108399 0.000450 NO RMS Force 0.089070 0.000300 NO Maximum Displacement 0.490653 0.001800 NO RMS Displacement 0.432632 0.001200 NO Predicted change in Energy=-1.241568D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.026594 2 1 0 0.000000 -0.680361 0.592705 3 1 0 0.000000 0.680361 0.592705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.885083 0.000000 3 H 0.885083 1.360721 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 0.113222 2 1 0 0.000000 0.680361 -0.452889 3 1 0 0.000000 -0.680361 -0.452889 --------------------------------------------------------------------- Rotational constants (GHZ): 880.9359755 541.6562484 335.4190101 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 9.9550416882 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= 3.56D-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: "H:\IMM2_wikipage\li01338507_H2O_opt.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) = -76.4040524781 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0032 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 -0.120575921 2 1 0.000000000 -0.092476594 0.060287961 3 1 0.000000000 0.092476594 0.060287961 ------------------------------------------------------------------- Cartesian Forces: Max 0.120575921 RMS 0.065753471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109647447 RMS 0.090376803 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.73D-02 DEPred=-1.24D-01 R= 3.81D-01 Trust test= 3.81D-01 RLast= 8.49D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.23767 R2 0.12435 0.23767 A1 0.02629 0.02629 0.17285 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.11333 0.16581 0.36906 RFO step: Lambda=-3.32725411D-04 EMin= 1.13327291D-01 Quartic linear search produced a step of -0.26723. Iteration 1 RMS(Cart)= 0.12596794 RMS(Int)= 0.00278371 Iteration 2 RMS(Cart)= 0.00254607 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.71D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.67256 0.10965 0.16015 -0.00393 0.15621 1.82878 R2 1.67256 0.10965 0.16015 -0.00393 0.15621 1.82878 A1 1.75360 0.02142 0.01117 0.04430 0.05547 1.80907 Item Value Threshold Converged? Maximum Force 0.109647 0.000450 NO RMS Force 0.090377 0.000300 NO Maximum Displacement 0.151978 0.001800 NO RMS Displacement 0.127323 0.001200 NO Predicted change in Energy=-2.588914D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.005258 2 1 0 0.000000 -0.760784 0.603374 3 1 0 0.000000 0.760784 0.603374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.967747 0.000000 3 H 0.967747 1.521568 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 0.119623 2 1 0 0.000000 0.760784 -0.478493 3 1 0 0.000000 -0.760784 -0.478493 --------------------------------------------------------------------- Rotational constants (GHZ): 789.1812177 433.1908928 279.6743425 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 9.0967983195 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= 4.12D-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: "H:\IMM2_wikipage\li01338507_H2O_opt.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) = -76.4197266314 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0079 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 0.002867816 2 1 0.000000000 0.001861795 -0.001433908 3 1 0.000000000 -0.001861795 -0.001433908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002867816 RMS 0.001463220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002349856 RMS 0.001918809 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.57D-02 DEPred=-2.59D-02 R= 6.05D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 1.4270D+00 6.8333D-01 Trust test= 6.05D-01 RLast= 2.28D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.40827 R2 0.29494 0.40827 A1 0.03869 0.03869 0.16900 ITU= 1 0 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.11333 0.16345 0.70876 RFO step: Lambda=-4.71757662D-07 EMin= 1.13327291D-01 Quartic linear search produced a step of -0.02747. Iteration 1 RMS(Cart)= 0.00309562 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.38D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82878 -0.00235 -0.00429 -0.00016 -0.00445 1.82433 R2 1.82878 -0.00235 -0.00429 -0.00016 -0.00445 1.82433 A1 1.80907 -0.00004 -0.00152 0.00168 0.00016 1.80923 Item Value Threshold Converged? Maximum Force 0.002350 0.000450 NO RMS Force 0.001919 0.000300 NO Maximum Displacement 0.003412 0.001800 NO RMS Displacement 0.003096 0.001200 NO Predicted change in Energy=-7.029828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.006268 2 1 0 0.000000 -0.758978 0.602868 3 1 0 0.000000 0.758978 0.602868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.965391 0.000000 3 H 0.965391 1.517957 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 0.119320 2 1 0 0.000000 0.758978 -0.477280 3 1 0 0.000000 -0.758978 -0.477280 --------------------------------------------------------------------- Rotational constants (GHZ): 793.1958034 435.2543579 281.0386135 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 9.1189778203 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: "H:\IMM2_wikipage\li01338507_H2O_opt.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) = -76.4197372649 A.U. after 7 cycles NFock= 7 Conv=0.69D-09 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.000225072 2 1 0.000000000 -0.000051799 -0.000112536 3 1 0.000000000 0.000051799 -0.000112536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225072 RMS 0.000095074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219804 RMS 0.000129068 Search for a local minimum. Step number 6 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 4 5 6 DE= -1.06D-05 DEPred=-7.03D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 6.30D-03 DXNew= 1.4270D+00 1.8895D-02 Trust test= 1.51D+00 RLast= 6.30D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.31789 R2 0.20456 0.31789 A1 0.03246 0.03246 0.16867 ITU= 1 1 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.11333 0.16281 0.52831 RFO step: Lambda=-3.02070383D-07 EMin= 1.13327291D-01 Quartic linear search produced a step of 0.01399. Iteration 1 RMS(Cart)= 0.00073180 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000032 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 1.82433 -0.00003 -0.00006 -0.00008 -0.00014 1.82419 R2 1.82433 -0.00003 -0.00006 -0.00008 -0.00014 1.82419 A1 1.80923 0.00022 0.00000 0.00135 0.00136 1.81059 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.000706 0.001800 YES RMS Displacement 0.000732 0.001200 YES Predicted change in Energy=-1.531442D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9654 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9654 -DE/DX = 0.0 ! ! A1 A(2,1,3) 103.6613 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.006268 2 1 0 0.000000 -0.758978 0.602868 3 1 0 0.000000 0.758978 0.602868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.965391 0.000000 3 H 0.965391 1.517957 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 0.119320 2 1 0 0.000000 0.758978 -0.477280 3 1 0 0.000000 -0.758978 -0.477280 --------------------------------------------------------------------- Rotational constants (GHZ): 793.1958034 435.2543579 281.0386135 ********************************************************************** 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 -- -19.13806 -0.99735 -0.51482 -0.37118 -0.29198 Alpha virt. eigenvalues -- 0.06532 0.15118 0.75657 0.80560 0.89133 Alpha virt. eigenvalues -- 0.89361 1.01553 1.17563 1.52967 1.53707 Alpha virt. eigenvalues -- 1.64336 2.23866 2.26859 2.44987 2.64045 Alpha virt. eigenvalues -- 2.66720 3.02752 3.30701 3.53176 3.69250 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -19.13806 -0.99735 -0.51482 -0.37118 -0.29198 1 1 O 1S 0.99288 -0.21047 0.00000 -0.08768 0.00000 2 2S 0.02623 0.46760 0.00000 0.17429 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.64398 4 2PY 0.00000 0.00000 0.51404 0.00000 0.00000 5 2PZ -0.00124 -0.11926 0.00000 0.55254 0.00000 6 3S 0.01029 0.42211 0.00000 0.41656 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.49456 8 3PY 0.00000 0.00000 0.24733 0.00000 0.00000 9 3PZ -0.00022 -0.04114 0.00000 0.36386 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 0.00300 0.00000 -0.04622 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02910 15 4YZ 0.00000 0.00000 -0.02886 0.00000 0.00000 16 2 H 1S 0.00015 0.15199 0.24407 -0.14431 0.00000 17 2S -0.00115 0.01776 0.15733 -0.11638 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.02099 19 3PY 0.00028 -0.02105 -0.00608 0.01028 0.00000 20 3PZ -0.00017 0.01245 0.01585 0.01059 0.00000 21 3 H 1S 0.00015 0.15199 -0.24407 -0.14431 0.00000 22 2S -0.00115 0.01776 -0.15733 -0.11638 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.02099 24 3PY -0.00028 0.02105 -0.00608 -0.01028 0.00000 25 3PZ -0.00017 0.01245 -0.01585 0.01059 0.00000 6 7 8 9 10 (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 0.06532 0.15118 0.75657 0.80560 0.89133 1 1 O 1S -0.10109 0.00000 0.00000 0.03717 0.00000 2 2S 0.11760 0.00000 0.00000 -0.08718 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.95966 4 2PY 0.00000 -0.41066 0.20177 0.00000 0.00000 5 2PZ -0.27613 0.00000 0.00000 0.64910 0.00000 6 3S 1.26082 0.00000 0.00000 0.23846 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.03729 8 3PY 0.00000 -0.75825 0.16675 0.00000 0.00000 9 3PZ -0.47029 0.00000 0.00000 -0.56021 0.00000 10 4XX -0.05759 0.00000 0.00000 -0.10838 0.00000 11 4YY -0.05176 0.00000 0.00000 0.26183 0.00000 12 4ZZ -0.03238 0.00000 0.00000 0.09498 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01606 15 4YZ 0.00000 0.01835 0.26546 0.00000 0.00000 16 2 H 1S -0.09024 0.10373 -0.77090 0.56575 0.00000 17 2S -0.96916 1.28648 0.79572 -0.60118 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00207 19 3PY -0.00702 -0.00281 -0.04945 0.16436 0.00000 20 3PZ 0.00436 -0.00376 0.09947 -0.06844 0.00000 21 3 H 1S -0.09024 -0.10373 0.77090 0.56575 0.00000 22 2S -0.96916 -1.28648 -0.79572 -0.60118 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00207 24 3PY 0.00702 -0.00281 -0.04945 -0.16436 0.00000 25 3PZ 0.00436 0.00376 -0.09947 -0.06844 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (A2)--V (A1)--V Eigenvalues -- 0.89361 1.01553 1.17563 1.52967 1.53707 1 1 O 1S 0.01308 0.00000 -0.07687 0.00000 -0.02812 2 2S -0.81841 0.00000 -1.42440 0.00000 -0.32403 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.86466 0.00000 0.00000 0.00000 5 2PZ -0.52806 0.00000 0.35158 0.00000 0.06214 6 3S 1.35399 0.00000 3.52545 0.00000 0.90240 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.79489 0.00000 0.00000 0.00000 9 3PZ 0.80513 0.00000 -0.99157 0.00000 -0.52020 10 4XX -0.32433 0.00000 -0.27685 0.00000 0.24470 11 4YY -0.14774 0.00000 -0.62599 0.00000 0.25607 12 4ZZ -0.27243 0.00000 -0.33333 0.00000 -0.78816 13 4XY 0.00000 0.00000 0.00000 0.68023 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.09111 0.00000 0.00000 0.00000 16 2 H 1S 0.50326 -0.15187 -0.32776 0.00000 -0.23766 17 2S -0.38314 -0.96375 -0.76932 0.00000 -0.15666 18 3PX 0.00000 0.00000 0.00000 0.35069 0.00000 19 3PY 0.02013 0.14460 -0.03400 0.00000 0.18303 20 3PZ 0.03701 -0.09039 -0.11009 0.00000 0.24814 21 3 H 1S 0.50326 0.15187 -0.32776 0.00000 -0.23766 22 2S -0.38314 0.96375 -0.76932 0.00000 -0.15666 23 3PX 0.00000 0.00000 0.00000 -0.35069 0.00000 24 3PY -0.02013 0.14460 0.03400 0.00000 -0.18303 25 3PZ 0.03701 0.09039 -0.11009 0.00000 0.24814 16 17 18 19 20 (B1)--V (A1)--V (B2)--V (B2)--V (A2)--V Eigenvalues -- 1.64336 2.23866 2.26859 2.44987 2.64045 1 1 O 1S 0.00000 -0.04708 0.00000 0.00000 0.00000 2 2S 0.00000 -0.56770 0.00000 0.00000 0.00000 3 2PX 0.01487 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.03632 0.34064 0.00000 5 2PZ 0.00000 0.20904 0.00000 0.00000 0.00000 6 3S 0.00000 1.36601 0.00000 0.00000 0.00000 7 3PX 0.20511 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.47558 -0.48397 0.00000 9 3PZ 0.00000 -0.63715 0.00000 0.00000 0.00000 10 4XX 0.00000 -1.06657 0.00000 0.00000 0.00000 11 4YY 0.00000 0.52150 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.03359 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.88023 14 4XZ 0.78334 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.14911 0.79698 0.00000 16 2 H 1S 0.00000 -0.62423 0.10100 0.53864 0.00000 17 2S 0.00000 -0.09225 0.10352 -0.20194 0.00000 18 3PX -0.30083 0.00000 0.00000 0.00000 -0.70890 19 3PY 0.00000 -0.16178 0.47876 0.33440 0.00000 20 3PZ 0.00000 0.15760 0.58305 -0.23028 0.00000 21 3 H 1S 0.00000 -0.62423 -0.10100 -0.53864 0.00000 22 2S 0.00000 -0.09225 -0.10352 0.20194 0.00000 23 3PX -0.30083 0.00000 0.00000 0.00000 0.70890 24 3PY 0.00000 0.16178 0.47876 0.33440 0.00000 25 3PZ 0.00000 0.15760 -0.58305 0.23028 0.00000 21 22 23 24 25 (B1)--V (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.66720 3.02752 3.30701 3.53176 3.69250 1 1 O 1S 0.00000 0.02061 -0.24670 0.00000 -0.40238 2 2S 0.00000 -0.18278 0.19871 0.00000 0.17118 3 2PX -0.01334 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.69186 0.00000 5 2PZ 0.00000 0.04722 -0.43727 0.00000 0.45846 6 3S 0.00000 0.13047 2.84669 0.00000 2.59928 7 3PX -0.41759 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.34144 0.00000 9 3PZ 0.00000 -0.46065 -0.86155 0.00000 0.11989 10 4XX 0.00000 -0.02035 -1.19141 0.00000 -1.13999 11 4YY 0.00000 -0.75085 -0.04438 0.00000 -1.93656 12 4ZZ 0.00000 0.94778 -0.29796 0.00000 -1.57901 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.73699 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 1.48373 0.00000 16 2 H 1S 0.00000 -0.09020 -0.78153 1.18613 0.65836 17 2S 0.00000 -0.04404 -0.57543 0.53703 -0.27980 18 3PX 0.76293 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.44650 0.76578 -0.80594 -0.48595 20 3PZ 0.00000 0.67739 -0.45743 0.70108 0.42890 21 3 H 1S 0.00000 -0.09020 -0.78153 -1.18613 0.65836 22 2S 0.00000 -0.04404 -0.57543 -0.53703 -0.27980 23 3PX 0.76293 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.44650 -0.76578 -0.80594 0.48595 25 3PZ 0.00000 0.67739 -0.45743 -0.70108 0.42890 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07560 2 2S -0.17532 0.49942 3 2PX 0.00000 0.00000 0.82942 4 2PY 0.00000 0.00000 0.00000 0.52847 5 2PZ -0.04916 0.08100 0.00000 0.00000 0.63905 6 3S -0.23030 0.54049 0.00000 0.00000 0.35962 7 3PX 0.00000 0.00000 0.63697 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25427 0.00000 9 3PZ -0.04693 0.08835 0.00000 0.00000 0.41190 10 4XX -0.01172 -0.00847 0.00000 0.00000 0.00034 11 4YY -0.01418 -0.00177 0.00000 0.00000 -0.00493 12 4ZZ -0.00814 -0.01371 0.00000 0.00000 -0.05178 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03748 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02967 0.00000 16 2 H 1S -0.03838 0.09185 0.00000 0.25092 -0.19573 17 2S 0.01065 -0.02402 0.00000 0.16175 -0.13284 18 3PX 0.00000 0.00000 0.02703 0.00000 0.00000 19 3PY 0.00760 -0.01609 0.00000 -0.00625 0.01638 20 3PZ -0.00743 0.01533 0.00000 0.01629 0.00874 21 3 H 1S -0.03838 0.09185 0.00000 -0.25092 -0.19573 22 2S 0.01065 -0.02402 0.00000 -0.16175 -0.13284 23 3PX 0.00000 0.00000 0.02703 0.00000 0.00000 24 3PY -0.00760 0.01609 0.00000 -0.00625 -0.01638 25 3PZ -0.00743 0.01533 0.00000 -0.01629 0.00874 6 7 8 9 10 6 3S 0.70360 7 3PX 0.00000 0.48917 8 3PY 0.00000 0.00000 0.12235 9 3PZ 0.26840 0.00000 0.00000 0.26817 10 4XX -0.00819 0.00000 0.00000 -0.00039 0.00025 11 4YY -0.00370 0.00000 0.00000 -0.00324 0.00013 12 4ZZ -0.03613 0.00000 0.00000 -0.03388 0.00020 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02878 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01428 0.00000 0.00000 16 2 H 1S 0.00809 0.00000 0.12073 -0.11752 -0.00204 17 2S -0.08199 0.00000 0.07783 -0.08615 0.00007 18 3PX 0.00000 0.02076 0.00000 0.00000 0.00000 19 3PY -0.00920 0.00000 -0.00301 0.00921 0.00031 20 3PZ 0.01933 0.00000 0.00784 0.00668 -0.00023 21 3 H 1S 0.00809 0.00000 -0.12073 -0.11752 -0.00204 22 2S -0.08199 0.00000 -0.07783 -0.08615 0.00007 23 3PX 0.00000 0.02076 0.00000 0.00000 0.00000 24 3PY 0.00920 0.00000 -0.00301 -0.00921 -0.00031 25 3PZ 0.01933 0.00000 -0.00784 0.00668 -0.00023 11 12 13 14 15 11 4YY 0.00015 12 4ZZ 0.00052 0.00441 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 0.00167 16 2 H 1S 0.00134 0.01425 0.00000 0.00000 -0.01409 17 2S 0.00106 0.01088 0.00000 0.00000 -0.00908 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 0.00134 0.01425 0.00000 0.00000 0.01409 22 2S 0.00106 0.01088 0.00000 0.00000 0.00908 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 0.11579 0.07723 18 3PX 0.00000 0.00000 0.00088 19 3PY -0.01233 -0.00505 0.00000 0.00117 20 3PZ 0.00846 0.00296 0.00000 -0.00050 0.00104 21 3 H 1S -0.03128 -0.03781 0.00000 -0.00640 -0.00701 22 2S -0.03781 -0.02178 0.00000 -0.00123 -0.00701 23 3PX 0.00000 0.00000 0.00088 0.00000 0.00000 24 3PY 0.00640 0.00123 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 0.11579 0.07723 23 3PX 0.00000 0.00000 0.00088 24 3PY 0.01233 0.00505 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 2.07560 2 2S -0.04097 0.49942 3 2PX 0.00000 0.00000 0.82942 4 2PY 0.00000 0.00000 0.00000 0.52847 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63905 6 3S -0.03852 0.41274 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 0.12752 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.20658 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 0.02237 0.00000 0.05584 0.03424 17 2S 0.00073 -0.00907 0.00000 0.01880 0.01214 18 3PX 0.00000 0.00000 0.00377 0.00000 0.00000 19 3PY -0.00033 0.00421 0.00000 0.00113 0.00413 20 3PZ -0.00025 0.00315 0.00000 0.00411 -0.00051 21 3 H 1S -0.00130 0.02237 0.00000 0.05584 0.03424 22 2S 0.00073 -0.00907 0.00000 0.01880 0.01214 23 3PX 0.00000 0.00000 0.00377 0.00000 0.00000 24 3PY -0.00033 0.00421 0.00000 0.00113 0.00413 25 3PZ -0.00025 0.00315 0.00000 0.00411 -0.00051 6 7 8 9 10 6 3S 0.70360 7 3PX 0.00000 0.48917 8 3PY 0.00000 0.00000 0.12235 9 3PZ 0.00000 0.00000 0.00000 0.26817 10 4XX -0.00572 0.00000 0.00000 0.00000 0.00025 11 4YY -0.00259 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.02526 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 0.00342 0.00000 0.05528 0.04230 -0.00033 17 2S -0.05577 0.00000 0.02951 0.02568 0.00003 18 3PX 0.00000 0.00570 0.00000 0.00000 0.00000 19 3PY 0.00188 0.00000 -0.00009 0.00177 -0.00004 20 3PZ 0.00311 0.00000 0.00151 0.00082 -0.00002 21 3 H 1S 0.00342 0.00000 0.05528 0.04230 -0.00033 22 2S -0.05577 0.00000 0.02951 0.02568 0.00003 23 3PX 0.00000 0.00570 0.00000 0.00000 0.00000 24 3PY 0.00188 0.00000 -0.00009 0.00177 -0.00004 25 3PZ 0.00311 0.00000 0.00151 0.00082 -0.00002 11 12 13 14 15 11 4YY 0.00015 12 4ZZ 0.00017 0.00441 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 0.00167 16 2 H 1S 0.00054 0.00444 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 0.00444 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 0.07622 0.07723 18 3PX 0.00000 0.00000 0.00088 19 3PY 0.00000 0.00000 0.00000 0.00117 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104 21 3 H 1S -0.00160 -0.00845 0.00000 0.00040 0.00000 22 2S -0.00845 -0.01122 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 0.07622 0.07723 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 0.89943 3 2PX 1.15640 4 2PY 0.81576 5 2PZ 0.94561 6 3S 0.94952 7 3PX 0.82002 8 3PY 0.42229 9 3PZ 0.61589 10 4XX -0.01113 11 4YY -0.00170 12 4ZZ -0.00950 13 4XY 0.00000 14 4XZ 0.00228 15 4YZ 0.01218 16 2 H 1S 0.49495 17 2S 0.16162 18 3PX 0.01065 19 3PY 0.01495 20 3PZ 0.01298 21 3 H 1S 0.49495 22 2S 0.16162 23 3PX 0.01065 24 3PY 0.01495 25 3PZ 0.01298 Condensed to atoms (all electrons): 1 2 3 1 O 8.041950 0.283882 0.283882 2 H 0.283882 0.439761 -0.028500 3 H 0.283882 -0.028500 0.439761 Mulliken charges: 1 1 O -0.609714 2 H 0.304857 3 H 0.304857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.0934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0441 Tot= 2.0441 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1379 YY= -4.3004 ZZ= -5.9738 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3339 YY= 1.5037 ZZ= -0.1698 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1625 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2980 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1938 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1255 YYYY= -6.1256 ZZZZ= -6.2927 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1267 XXZZ= -1.9563 YYZZ= -1.7370 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.118977820332D+00 E-N=-1.988486636717D+02 KE= 7.582630734730D+01 Symmetry A1 KE= 6.767568631410D+01 Symmetry A2 KE= 1.722491019316D-36 Symmetry B1 KE= 4.592991710924D+00 Symmetry B2 KE= 3.557629322269D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.138059 29.032274 2 (A1)--O -0.997354 2.582688 3 (B2)--O -0.514825 1.778815 4 (A1)--O -0.371181 2.222882 5 (B1)--O -0.291985 2.296496 6 (A1)--V 0.065316 1.166024 7 (B2)--V 0.151182 1.246888 8 (B2)--V 0.756575 2.074072 9 (A1)--V 0.805604 2.981250 10 (B1)--V 0.891331 3.554474 11 (A1)--V 0.893615 2.573785 12 (B2)--V 1.015530 3.172530 13 (A1)--V 1.175632 2.332993 14 (A2)--V 1.529670 2.511289 15 (A1)--V 1.537066 2.495787 16 (B1)--V 1.643365 2.604515 17 (A1)--V 2.238658 3.423979 18 (B2)--V 2.268592 3.113283 19 (B2)--V 2.449871 3.805330 20 (A2)--V 2.640450 3.562535 21 (B1)--V 2.667200 3.557159 22 (A1)--V 3.027519 4.023780 23 (A1)--V 3.307009 6.442404 24 (B2)--V 3.531757 5.581001 25 (A1)--V 3.692499 8.739240 Total kinetic energy from orbitals= 7.582630734730D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: H2O optimisation 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 -18.98565 2 O 1 S Val( 2S) 1.76640 -0.88193 3 O 1 S Ryd( 3S) 0.00295 1.22234 4 O 1 S Ryd( 4S) 0.00000 3.59765 5 O 1 px Val( 2p) 1.99466 -0.28710 6 O 1 px Ryd( 3p) 0.00095 0.89103 7 O 1 py Val( 2p) 1.46329 -0.25327 8 O 1 py Ryd( 3p) 0.00307 1.02993 9 O 1 pz Val( 2p) 1.70517 -0.28278 10 O 1 pz Ryd( 3p) 0.00053 0.93052 11 O 1 dxy Ryd( 3d) 0.00000 1.98125 12 O 1 dxz Ryd( 3d) 0.00229 1.93265 13 O 1 dyz Ryd( 3d) 0.00137 2.87814 14 O 1 dx2y2 Ryd( 3d) 0.00044 2.32217 15 O 1 dz2 Ryd( 3d) 0.00240 2.07318 16 H 2 S Val( 1S) 0.52393 0.14564 17 H 2 S Ryd( 2S) 0.00162 0.58121 18 H 2 px Ryd( 2p) 0.00105 2.28110 19 H 2 py Ryd( 2p) 0.00069 2.78267 20 H 2 pz Ryd( 2p) 0.00099 2.61283 21 H 3 S Val( 1S) 0.52393 0.14564 22 H 3 S Ryd( 2S) 0.00162 0.58121 23 H 3 px Ryd( 2p) 0.00105 2.28110 24 H 3 py Ryd( 2p) 0.00069 2.78267 25 H 3 pz Ryd( 2p) 0.00099 2.61283 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.94344 1.99992 6.92951 0.01401 8.94344 H 2 0.47172 0.00000 0.52393 0.00435 0.52828 H 3 0.47172 0.00000 0.52393 0.00435 0.52828 ======================================================================= * Total * 0.00000 1.99992 7.97737 0.02271 10.00000 Natural Population -------------------------------------------------------- Core 1.99992 ( 99.9958% of 2) Valence 7.97737 ( 99.7172% of 8) Natural Minimal Basis 9.97729 ( 99.7729% of 10) Natural Rydberg Basis 0.02271 ( 0.2271% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.77)2p( 5.16)3d( 0.01) H 2 1S( 0.52) H 3 1S( 0.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99297 0.00703 1 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99992 ( 99.996% of 2) Valence Lewis 7.99305 ( 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( 22.32%)p 3.47( 77.58%)d 0.00( 0.10%) 0.0000 0.4718 0.0250 0.0000 0.0000 0.0000 0.7060 0.0324 -0.5256 0.0011 0.0000 0.0000 -0.0216 -0.0116 0.0196 ( 26.25%) 0.5124* 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( 22.32%)p 3.47( 77.58%)d 0.00( 0.10%) 0.0000 -0.4718 -0.0250 0.0000 0.0000 0.0000 0.7060 0.0324 0.5256 -0.0011 0.0000 0.0000 -0.0216 0.0116 -0.0196 ( 26.25%) 0.5124* 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( 55.49%)p 0.80( 44.44%)d 0.00( 0.06%) 0.0001 0.7446 -0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.6664 -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( 92.67%)p 0.08( 7.33%) 0.0064 0.9626 0.0000 -0.0003 -0.2708 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( 6.54%)p14.29( 93.46%) -0.0086 0.2556 0.0000 0.3314 0.9082 19. (0.00000) RY*( 4) H 2 s( 0.95%)p99.99( 99.05%) 20. (0.00170) RY*( 1) H 3 s( 92.67%)p 0.08( 7.33%) 0.0064 0.9626 0.0000 0.0003 -0.2708 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( 6.54%)p14.29( 93.46%) -0.0086 0.2556 0.0000 -0.3314 0.9082 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%) 0.5124* O 1 s( 22.32%)p 3.47( 77.58%)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%) 0.5124* O 1 s( 22.32%)p 3.47( 77.58%)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 2 128.2 90.0 125.4 90.0 2.8 -- -- -- 2. BD ( 1) O 1 - H 3 128.2 270.0 125.4 270.0 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 0.52 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 0.52 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 -0.70852 22(v) 2. BD ( 1) O 1 - H 3 1.99903 -0.70852 18(v) 3. CR ( 1) O 1 1.99992 -18.98528 4. LP ( 1) O 1 1.99790 -0.28918 17(v),21(v) 5. LP ( 2) O 1 1.99710 -0.61438 16(v),20(v),18(v),22(v) 6. RY*( 1) O 1 0.00000 1.22212 7. RY*( 2) O 1 0.00000 3.59765 8. RY*( 3) O 1 0.00000 0.89159 9. RY*( 4) O 1 0.00000 1.02913 10. RY*( 5) O 1 0.00000 0.93081 11. RY*( 6) O 1 0.00000 1.98125 12. RY*( 7) O 1 0.00000 1.93416 13. RY*( 8) O 1 0.00000 2.87238 14. RY*( 9) O 1 0.00000 2.31918 15. RY*( 10) O 1 0.00000 2.07419 16. RY*( 1) H 2 0.00170 0.77348 17. RY*( 2) H 2 0.00105 2.28110 18. RY*( 3) H 2 0.00073 2.27480 19. RY*( 4) H 2 0.00000 2.91248 20. RY*( 1) H 3 0.00170 0.77348 21. RY*( 2) H 3 0.00105 2.28110 22. RY*( 3) H 3 0.00073 2.27480 23. RY*( 4) H 3 0.00000 2.91248 24. BD*( 1) O 1 - H 2 0.00003 0.47236 25. BD*( 1) O 1 - H 3 0.00003 0.47236 ------------------------------- 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-268|FOpt|RB3LYP|6-31G(d,p)|H2O1|JL7617|07-M ar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||H2O optimisation||0,1|O,0.,0.,0.006268046|H ,0.,-0.7589784842,0.602868427|H,0.,0.7589784842,0.602868427||Version=E M64W-G09RevD.01|State=1-A1|HF=-76.4197373|RMSD=6.949e-010|RMSF=9.507e- 005|Dipole=0.,0.,0.8042119|Quadrupole=-0.9917113,1.1179413,-0.12623,0. ,0.,0.|PG=C02V [C2(O1),SGV(H2)]||@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 3 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 22:34:42 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: "H:\IMM2_wikipage\li01338507_H2O_opt.chk" ---------------- H2O optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.,0.,0.006268046 H,0,0.,-0.7589784842,0.602868427 H,0,0.,0.7589784842,0.602868427 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9654 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9654 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 103.6613 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 0.006268 2 1 0 0.000000 -0.758978 0.602868 3 1 0 0.000000 0.758978 0.602868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.965391 0.000000 3 H 0.965391 1.517957 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 0.119320 2 1 0 0.000000 0.758978 -0.477280 3 1 0 0.000000 -0.758978 -0.477280 --------------------------------------------------------------------- Rotational constants (GHZ): 793.1958034 435.2543579 281.0386135 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 9.1189778203 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: "H:\IMM2_wikipage\li01338507_H2O_opt.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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -76.4197372649 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -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= 3.94D-01 3.18D-01. 9 vectors produced by pass 2 Test12= 1.11D-15 1.11D-08 XBig12= 3.68D-03 3.03D-02. 9 vectors produced by pass 3 Test12= 1.11D-15 1.11D-08 XBig12= 5.39D-06 9.26D-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 6.06D-07. 1 vectors produced by pass 6 Test12= 1.11D-15 1.11D-08 XBig12= 6.08D-16 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 48 with 9 vectors. Isotropic polarizability for W= 0.000000 5.36 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 -- -19.13806 -0.99735 -0.51482 -0.37118 -0.29198 Alpha virt. eigenvalues -- 0.06532 0.15118 0.75657 0.80560 0.89133 Alpha virt. eigenvalues -- 0.89361 1.01553 1.17563 1.52967 1.53707 Alpha virt. eigenvalues -- 1.64336 2.23866 2.26859 2.44987 2.64045 Alpha virt. eigenvalues -- 2.66720 3.02752 3.30701 3.53176 3.69250 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -19.13806 -0.99735 -0.51482 -0.37118 -0.29198 1 1 O 1S 0.99288 -0.21047 0.00000 -0.08768 0.00000 2 2S 0.02623 0.46760 0.00000 0.17429 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.64398 4 2PY 0.00000 0.00000 0.51404 0.00000 0.00000 5 2PZ -0.00124 -0.11926 0.00000 0.55254 0.00000 6 3S 0.01029 0.42211 0.00000 0.41656 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.49456 8 3PY 0.00000 0.00000 0.24733 0.00000 0.00000 9 3PZ -0.00022 -0.04114 0.00000 0.36386 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 0.00300 0.00000 -0.04622 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02910 15 4YZ 0.00000 0.00000 -0.02886 0.00000 0.00000 16 2 H 1S 0.00015 0.15199 0.24407 -0.14431 0.00000 17 2S -0.00115 0.01776 0.15733 -0.11638 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.02099 19 3PY 0.00028 -0.02105 -0.00608 0.01028 0.00000 20 3PZ -0.00017 0.01245 0.01585 0.01059 0.00000 21 3 H 1S 0.00015 0.15199 -0.24407 -0.14431 0.00000 22 2S -0.00115 0.01776 -0.15733 -0.11638 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.02099 24 3PY -0.00028 0.02105 -0.00608 -0.01028 0.00000 25 3PZ -0.00017 0.01245 -0.01585 0.01059 0.00000 6 7 8 9 10 (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 0.06532 0.15118 0.75657 0.80560 0.89133 1 1 O 1S -0.10109 0.00000 0.00000 0.03717 0.00000 2 2S 0.11760 0.00000 0.00000 -0.08718 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.95966 4 2PY 0.00000 -0.41066 0.20177 0.00000 0.00000 5 2PZ -0.27613 0.00000 0.00000 0.64910 0.00000 6 3S 1.26082 0.00000 0.00000 0.23846 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.03729 8 3PY 0.00000 -0.75825 0.16675 0.00000 0.00000 9 3PZ -0.47029 0.00000 0.00000 -0.56021 0.00000 10 4XX -0.05759 0.00000 0.00000 -0.10838 0.00000 11 4YY -0.05176 0.00000 0.00000 0.26183 0.00000 12 4ZZ -0.03238 0.00000 0.00000 0.09498 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01606 15 4YZ 0.00000 0.01835 0.26546 0.00000 0.00000 16 2 H 1S -0.09024 0.10373 -0.77090 0.56575 0.00000 17 2S -0.96916 1.28648 0.79572 -0.60118 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00207 19 3PY -0.00702 -0.00281 -0.04945 0.16436 0.00000 20 3PZ 0.00436 -0.00376 0.09947 -0.06844 0.00000 21 3 H 1S -0.09024 -0.10373 0.77090 0.56575 0.00000 22 2S -0.96916 -1.28648 -0.79572 -0.60118 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00207 24 3PY 0.00702 -0.00281 -0.04945 -0.16436 0.00000 25 3PZ 0.00436 0.00376 -0.09947 -0.06844 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (A2)--V (A1)--V Eigenvalues -- 0.89361 1.01553 1.17563 1.52967 1.53707 1 1 O 1S 0.01308 0.00000 -0.07687 0.00000 -0.02812 2 2S -0.81841 0.00000 -1.42440 0.00000 -0.32403 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.86466 0.00000 0.00000 0.00000 5 2PZ -0.52806 0.00000 0.35158 0.00000 0.06214 6 3S 1.35399 0.00000 3.52545 0.00000 0.90240 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.79489 0.00000 0.00000 0.00000 9 3PZ 0.80513 0.00000 -0.99157 0.00000 -0.52020 10 4XX -0.32433 0.00000 -0.27685 0.00000 0.24470 11 4YY -0.14774 0.00000 -0.62599 0.00000 0.25607 12 4ZZ -0.27243 0.00000 -0.33333 0.00000 -0.78816 13 4XY 0.00000 0.00000 0.00000 0.68023 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.09111 0.00000 0.00000 0.00000 16 2 H 1S 0.50326 -0.15187 -0.32776 0.00000 -0.23766 17 2S -0.38314 -0.96375 -0.76932 0.00000 -0.15666 18 3PX 0.00000 0.00000 0.00000 0.35069 0.00000 19 3PY 0.02013 0.14460 -0.03400 0.00000 0.18303 20 3PZ 0.03701 -0.09039 -0.11009 0.00000 0.24814 21 3 H 1S 0.50326 0.15187 -0.32776 0.00000 -0.23766 22 2S -0.38314 0.96375 -0.76932 0.00000 -0.15666 23 3PX 0.00000 0.00000 0.00000 -0.35069 0.00000 24 3PY -0.02013 0.14460 0.03400 0.00000 -0.18303 25 3PZ 0.03701 0.09039 -0.11009 0.00000 0.24814 16 17 18 19 20 (B1)--V (A1)--V (B2)--V (B2)--V (A2)--V Eigenvalues -- 1.64336 2.23866 2.26859 2.44987 2.64045 1 1 O 1S 0.00000 -0.04708 0.00000 0.00000 0.00000 2 2S 0.00000 -0.56770 0.00000 0.00000 0.00000 3 2PX 0.01487 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.03632 0.34064 0.00000 5 2PZ 0.00000 0.20904 0.00000 0.00000 0.00000 6 3S 0.00000 1.36601 0.00000 0.00000 0.00000 7 3PX 0.20511 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.47558 -0.48397 0.00000 9 3PZ 0.00000 -0.63715 0.00000 0.00000 0.00000 10 4XX 0.00000 -1.06657 0.00000 0.00000 0.00000 11 4YY 0.00000 0.52150 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.03359 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.88023 14 4XZ 0.78334 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.14911 0.79698 0.00000 16 2 H 1S 0.00000 -0.62423 0.10100 0.53864 0.00000 17 2S 0.00000 -0.09225 0.10352 -0.20194 0.00000 18 3PX -0.30083 0.00000 0.00000 0.00000 -0.70890 19 3PY 0.00000 -0.16178 0.47876 0.33440 0.00000 20 3PZ 0.00000 0.15760 0.58305 -0.23028 0.00000 21 3 H 1S 0.00000 -0.62423 -0.10100 -0.53864 0.00000 22 2S 0.00000 -0.09225 -0.10352 0.20194 0.00000 23 3PX -0.30083 0.00000 0.00000 0.00000 0.70890 24 3PY 0.00000 0.16178 0.47876 0.33440 0.00000 25 3PZ 0.00000 0.15760 -0.58305 0.23028 0.00000 21 22 23 24 25 (B1)--V (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.66720 3.02752 3.30701 3.53176 3.69250 1 1 O 1S 0.00000 0.02061 -0.24670 0.00000 -0.40238 2 2S 0.00000 -0.18278 0.19871 0.00000 0.17118 3 2PX -0.01334 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.69186 0.00000 5 2PZ 0.00000 0.04722 -0.43727 0.00000 0.45846 6 3S 0.00000 0.13047 2.84669 0.00000 2.59928 7 3PX -0.41759 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.34144 0.00000 9 3PZ 0.00000 -0.46065 -0.86155 0.00000 0.11989 10 4XX 0.00000 -0.02035 -1.19141 0.00000 -1.13999 11 4YY 0.00000 -0.75085 -0.04438 0.00000 -1.93656 12 4ZZ 0.00000 0.94778 -0.29796 0.00000 -1.57901 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.73699 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 1.48373 0.00000 16 2 H 1S 0.00000 -0.09020 -0.78153 1.18613 0.65836 17 2S 0.00000 -0.04404 -0.57543 0.53703 -0.27980 18 3PX 0.76293 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.44650 0.76578 -0.80594 -0.48595 20 3PZ 0.00000 0.67739 -0.45743 0.70108 0.42890 21 3 H 1S 0.00000 -0.09020 -0.78153 -1.18613 0.65836 22 2S 0.00000 -0.04404 -0.57543 -0.53703 -0.27980 23 3PX 0.76293 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.44650 -0.76578 -0.80594 0.48595 25 3PZ 0.00000 0.67739 -0.45743 -0.70108 0.42890 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07560 2 2S -0.17532 0.49942 3 2PX 0.00000 0.00000 0.82942 4 2PY 0.00000 0.00000 0.00000 0.52847 5 2PZ -0.04916 0.08100 0.00000 0.00000 0.63905 6 3S -0.23030 0.54049 0.00000 0.00000 0.35962 7 3PX 0.00000 0.00000 0.63697 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25427 0.00000 9 3PZ -0.04693 0.08835 0.00000 0.00000 0.41190 10 4XX -0.01172 -0.00847 0.00000 0.00000 0.00034 11 4YY -0.01418 -0.00177 0.00000 0.00000 -0.00493 12 4ZZ -0.00814 -0.01371 0.00000 0.00000 -0.05178 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03748 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02967 0.00000 16 2 H 1S -0.03838 0.09185 0.00000 0.25092 -0.19573 17 2S 0.01065 -0.02402 0.00000 0.16175 -0.13284 18 3PX 0.00000 0.00000 0.02703 0.00000 0.00000 19 3PY 0.00760 -0.01609 0.00000 -0.00625 0.01638 20 3PZ -0.00743 0.01533 0.00000 0.01629 0.00874 21 3 H 1S -0.03838 0.09185 0.00000 -0.25092 -0.19573 22 2S 0.01065 -0.02402 0.00000 -0.16175 -0.13284 23 3PX 0.00000 0.00000 0.02703 0.00000 0.00000 24 3PY -0.00760 0.01609 0.00000 -0.00625 -0.01638 25 3PZ -0.00743 0.01533 0.00000 -0.01629 0.00874 6 7 8 9 10 6 3S 0.70360 7 3PX 0.00000 0.48917 8 3PY 0.00000 0.00000 0.12235 9 3PZ 0.26840 0.00000 0.00000 0.26817 10 4XX -0.00819 0.00000 0.00000 -0.00039 0.00025 11 4YY -0.00370 0.00000 0.00000 -0.00324 0.00013 12 4ZZ -0.03613 0.00000 0.00000 -0.03388 0.00020 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02878 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01428 0.00000 0.00000 16 2 H 1S 0.00809 0.00000 0.12073 -0.11752 -0.00204 17 2S -0.08199 0.00000 0.07783 -0.08615 0.00007 18 3PX 0.00000 0.02076 0.00000 0.00000 0.00000 19 3PY -0.00920 0.00000 -0.00301 0.00921 0.00031 20 3PZ 0.01933 0.00000 0.00784 0.00668 -0.00023 21 3 H 1S 0.00809 0.00000 -0.12073 -0.11752 -0.00204 22 2S -0.08199 0.00000 -0.07783 -0.08615 0.00007 23 3PX 0.00000 0.02076 0.00000 0.00000 0.00000 24 3PY 0.00920 0.00000 -0.00301 -0.00921 -0.00031 25 3PZ 0.01933 0.00000 -0.00784 0.00668 -0.00023 11 12 13 14 15 11 4YY 0.00015 12 4ZZ 0.00052 0.00441 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 0.00167 16 2 H 1S 0.00134 0.01425 0.00000 0.00000 -0.01409 17 2S 0.00106 0.01088 0.00000 0.00000 -0.00908 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 0.00134 0.01425 0.00000 0.00000 0.01409 22 2S 0.00106 0.01088 0.00000 0.00000 0.00908 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 0.11579 0.07723 18 3PX 0.00000 0.00000 0.00088 19 3PY -0.01233 -0.00505 0.00000 0.00117 20 3PZ 0.00846 0.00296 0.00000 -0.00050 0.00104 21 3 H 1S -0.03128 -0.03781 0.00000 -0.00640 -0.00701 22 2S -0.03781 -0.02178 0.00000 -0.00123 -0.00701 23 3PX 0.00000 0.00000 0.00088 0.00000 0.00000 24 3PY 0.00640 0.00123 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 0.11579 0.07723 23 3PX 0.00000 0.00000 0.00088 24 3PY 0.01233 0.00505 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 2.07560 2 2S -0.04097 0.49942 3 2PX 0.00000 0.00000 0.82942 4 2PY 0.00000 0.00000 0.00000 0.52847 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63905 6 3S -0.03852 0.41274 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 0.12752 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.20658 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 0.02237 0.00000 0.05584 0.03424 17 2S 0.00073 -0.00907 0.00000 0.01880 0.01214 18 3PX 0.00000 0.00000 0.00377 0.00000 0.00000 19 3PY -0.00033 0.00421 0.00000 0.00113 0.00413 20 3PZ -0.00025 0.00315 0.00000 0.00411 -0.00051 21 3 H 1S -0.00130 0.02237 0.00000 0.05584 0.03424 22 2S 0.00073 -0.00907 0.00000 0.01880 0.01214 23 3PX 0.00000 0.00000 0.00377 0.00000 0.00000 24 3PY -0.00033 0.00421 0.00000 0.00113 0.00413 25 3PZ -0.00025 0.00315 0.00000 0.00411 -0.00051 6 7 8 9 10 6 3S 0.70360 7 3PX 0.00000 0.48917 8 3PY 0.00000 0.00000 0.12235 9 3PZ 0.00000 0.00000 0.00000 0.26817 10 4XX -0.00572 0.00000 0.00000 0.00000 0.00025 11 4YY -0.00259 0.00000 0.00000 0.00000 0.00004 12 4ZZ -0.02526 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 0.00342 0.00000 0.05528 0.04230 -0.00033 17 2S -0.05577 0.00000 0.02951 0.02568 0.00003 18 3PX 0.00000 0.00570 0.00000 0.00000 0.00000 19 3PY 0.00188 0.00000 -0.00009 0.00177 -0.00004 20 3PZ 0.00311 0.00000 0.00151 0.00082 -0.00002 21 3 H 1S 0.00342 0.00000 0.05528 0.04230 -0.00033 22 2S -0.05577 0.00000 0.02951 0.02568 0.00003 23 3PX 0.00000 0.00570 0.00000 0.00000 0.00000 24 3PY 0.00188 0.00000 -0.00009 0.00177 -0.00004 25 3PZ 0.00311 0.00000 0.00151 0.00082 -0.00002 11 12 13 14 15 11 4YY 0.00015 12 4ZZ 0.00017 0.00441 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 0.00167 16 2 H 1S 0.00054 0.00444 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 0.00444 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 0.07622 0.07723 18 3PX 0.00000 0.00000 0.00088 19 3PY 0.00000 0.00000 0.00000 0.00117 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104 21 3 H 1S -0.00160 -0.00845 0.00000 0.00040 0.00000 22 2S -0.00845 -0.01122 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 0.07622 0.07723 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 0.89943 3 2PX 1.15640 4 2PY 0.81576 5 2PZ 0.94561 6 3S 0.94952 7 3PX 0.82002 8 3PY 0.42229 9 3PZ 0.61589 10 4XX -0.01113 11 4YY -0.00170 12 4ZZ -0.00950 13 4XY 0.00000 14 4XZ 0.00228 15 4YZ 0.01218 16 2 H 1S 0.49495 17 2S 0.16162 18 3PX 0.01065 19 3PY 0.01495 20 3PZ 0.01298 21 3 H 1S 0.49495 22 2S 0.16162 23 3PX 0.01065 24 3PY 0.01495 25 3PZ 0.01298 Condensed to atoms (all electrons): 1 2 3 1 O 8.041950 0.283882 0.283882 2 H 0.283882 0.439761 -0.028500 3 H 0.283882 -0.028500 0.439761 Mulliken charges: 1 1 O -0.609714 2 H 0.304857 3 H 0.304857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 APT charges: 1 1 O -0.481172 2 H 0.240586 3 H 0.240586 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.0934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0441 Tot= 2.0441 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1379 YY= -4.3004 ZZ= -5.9738 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3339 YY= 1.5037 ZZ= -0.1698 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1625 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2980 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1938 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1255 YYYY= -6.1256 ZZZZ= -6.2927 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1267 XXZZ= -1.9563 YYZZ= -1.7370 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.118977820332D+00 E-N=-1.988486636717D+02 KE= 7.582630734730D+01 Symmetry A1 KE= 6.767568631410D+01 Symmetry A2 KE= 4.112951761934D-35 Symmetry B1 KE= 4.592991710924D+00 Symmetry B2 KE= 3.557629322269D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.138059 29.032274 2 (A1)--O -0.997354 2.582688 3 (B2)--O -0.514825 1.778815 4 (A1)--O -0.371181 2.222882 5 (B1)--O -0.291985 2.296496 6 (A1)--V 0.065316 1.166024 7 (B2)--V 0.151182 1.246888 8 (B2)--V 0.756575 2.074072 9 (A1)--V 0.805604 2.981250 10 (B1)--V 0.891331 3.554474 11 (A1)--V 0.893615 2.573785 12 (B2)--V 1.015530 3.172530 13 (A1)--V 1.175632 2.332993 14 (A2)--V 1.529670 2.511289 15 (A1)--V 1.537066 2.495787 16 (B1)--V 1.643365 2.604515 17 (A1)--V 2.238658 3.423979 18 (B2)--V 2.268592 3.113283 19 (B2)--V 2.449871 3.805330 20 (A2)--V 2.640450 3.562535 21 (B1)--V 2.667200 3.557159 22 (A1)--V 3.027519 4.023780 23 (A1)--V 3.307009 6.442404 24 (B2)--V 3.531757 5.581001 25 (A1)--V 3.692499 8.739240 Total kinetic energy from orbitals= 7.582630734730D+01 Exact polarizability: 2.994 0.000 7.509 0.000 0.000 5.564 Approx polarizability: 3.295 0.000 9.174 0.000 0.000 6.989 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: H2O optimisation 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 -18.98565 2 O 1 S Val( 2S) 1.76640 -0.88193 3 O 1 S Ryd( 3S) 0.00295 1.22234 4 O 1 S Ryd( 4S) 0.00000 3.59765 5 O 1 px Val( 2p) 1.99466 -0.28710 6 O 1 px Ryd( 3p) 0.00095 0.89103 7 O 1 py Val( 2p) 1.46329 -0.25327 8 O 1 py Ryd( 3p) 0.00307 1.02993 9 O 1 pz Val( 2p) 1.70517 -0.28278 10 O 1 pz Ryd( 3p) 0.00053 0.93052 11 O 1 dxy Ryd( 3d) 0.00000 1.98125 12 O 1 dxz Ryd( 3d) 0.00229 1.93265 13 O 1 dyz Ryd( 3d) 0.00137 2.87814 14 O 1 dx2y2 Ryd( 3d) 0.00044 2.32217 15 O 1 dz2 Ryd( 3d) 0.00240 2.07318 16 H 2 S Val( 1S) 0.52393 0.14564 17 H 2 S Ryd( 2S) 0.00162 0.58121 18 H 2 px Ryd( 2p) 0.00105 2.28110 19 H 2 py Ryd( 2p) 0.00069 2.78267 20 H 2 pz Ryd( 2p) 0.00099 2.61283 21 H 3 S Val( 1S) 0.52393 0.14564 22 H 3 S Ryd( 2S) 0.00162 0.58121 23 H 3 px Ryd( 2p) 0.00105 2.28110 24 H 3 py Ryd( 2p) 0.00069 2.78267 25 H 3 pz Ryd( 2p) 0.00099 2.61283 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.94344 1.99992 6.92951 0.01401 8.94344 H 2 0.47172 0.00000 0.52393 0.00435 0.52828 H 3 0.47172 0.00000 0.52393 0.00435 0.52828 ======================================================================= * Total * 0.00000 1.99992 7.97737 0.02271 10.00000 Natural Population -------------------------------------------------------- Core 1.99992 ( 99.9958% of 2) Valence 7.97737 ( 99.7172% of 8) Natural Minimal Basis 9.97729 ( 99.7729% of 10) Natural Rydberg Basis 0.02271 ( 0.2271% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.77)2p( 5.16)3d( 0.01) H 2 1S( 0.52) H 3 1S( 0.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99297 0.00703 1 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99992 ( 99.996% of 2) Valence Lewis 7.99305 ( 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( 22.32%)p 3.47( 77.58%)d 0.00( 0.10%) 0.0000 0.4718 0.0250 0.0000 0.0000 0.0000 0.7060 0.0324 -0.5256 0.0011 0.0000 0.0000 -0.0216 -0.0116 0.0196 ( 26.25%) 0.5124* 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( 22.32%)p 3.47( 77.58%)d 0.00( 0.10%) 0.0000 -0.4718 -0.0250 0.0000 0.0000 0.0000 0.7060 0.0324 0.5256 -0.0011 0.0000 0.0000 -0.0216 0.0116 -0.0196 ( 26.25%) 0.5124* 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( 55.49%)p 0.80( 44.44%)d 0.00( 0.06%) 0.0001 0.7446 -0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.6664 -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( 92.67%)p 0.08( 7.33%) 0.0064 0.9626 0.0000 -0.0003 -0.2708 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( 6.54%)p14.29( 93.46%) -0.0086 0.2556 0.0000 0.3314 0.9082 19. (0.00000) RY*( 4) H 2 s( 0.95%)p99.99( 99.05%) 20. (0.00170) RY*( 1) H 3 s( 92.67%)p 0.08( 7.33%) 0.0064 0.9626 0.0000 0.0003 -0.2708 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( 6.54%)p14.29( 93.46%) -0.0086 0.2556 0.0000 -0.3314 0.9082 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%) 0.5124* O 1 s( 22.32%)p 3.47( 77.58%)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%) 0.5124* O 1 s( 22.32%)p 3.47( 77.58%)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 2 128.2 90.0 125.4 90.0 2.8 -- -- -- 2. BD ( 1) O 1 - H 3 128.2 270.0 125.4 270.0 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 0.52 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 0.52 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 -0.70852 22(v) 2. BD ( 1) O 1 - H 3 1.99903 -0.70852 18(v) 3. CR ( 1) O 1 1.99992 -18.98528 4. LP ( 1) O 1 1.99790 -0.28918 17(v),21(v) 5. LP ( 2) O 1 1.99710 -0.61438 16(v),20(v),18(v),22(v) 6. RY*( 1) O 1 0.00000 1.22212 7. RY*( 2) O 1 0.00000 3.59765 8. RY*( 3) O 1 0.00000 0.89159 9. RY*( 4) O 1 0.00000 1.02913 10. RY*( 5) O 1 0.00000 0.93081 11. RY*( 6) O 1 0.00000 1.98125 12. RY*( 7) O 1 0.00000 1.93416 13. RY*( 8) O 1 0.00000 2.87238 14. RY*( 9) O 1 0.00000 2.31918 15. RY*( 10) O 1 0.00000 2.07419 16. RY*( 1) H 2 0.00170 0.77348 17. RY*( 2) H 2 0.00105 2.28110 18. RY*( 3) H 2 0.00073 2.27480 19. RY*( 4) H 2 0.00000 2.91248 20. RY*( 1) H 3 0.00170 0.77348 21. RY*( 2) H 3 0.00105 2.28110 22. RY*( 3) H 3 0.00073 2.27480 23. RY*( 4) H 3 0.00000 2.91248 24. BD*( 1) O 1 - H 2 0.00003 0.47236 25. BD*( 1) O 1 - H 3 0.00003 0.47236 ------------------------------- 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 --- -21.9129 0.0009 0.0018 0.0023 26.8495 58.8039 Low frequencies --- 1666.2007 3799.0917 3911.5463 Diagonal vibrational polarizability: 0.0000000 0.0352589 0.6830638 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 -- 1666.2007 3799.0917 3911.5463 Red. masses -- 1.0826 1.0452 1.0810 Frc consts -- 1.7709 8.8882 9.7450 IR Inten -- 70.1530 1.6300 20.0462 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 -- 2.27528 4.14641 6.42168 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) 38.06735 20.88889 13.48771 Rotational constants (GHZ): 793.19580 435.25436 281.03861 Zero-point vibrational energy 56085.9 (Joules/Mol) 13.40486 (Kcal/Mol) Vibrational temperatures: 2397.29 5466.04 5627.84 (Kelvin) Zero-point correction= 0.021362 (Hartree/Particle) Thermal correction to Energy= 0.024197 Thermal correction to Enthalpy= 0.025141 Thermal correction to Gibbs Free Energy= 0.003704 Sum of electronic and zero-point Energies= -76.398375 Sum of electronic and thermal Energies= -76.395540 Sum of electronic and thermal Enthalpies= -76.394596 Sum of electronic and thermal Free Energies= -76.416033 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.184 6.003 45.117 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.503 Vibrational 13.406 0.041 0.006 Q Log10(Q) Ln(Q) Total Bot 0.197724D-01 -1.703941 -3.923470 Total V=0 0.132398D+09 8.121880 18.701320 Vib (Bot) 0.149389D-09 -9.825682 -22.624468 Vib (V=0) 0.100032D+01 0.000140 0.000322 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.440549D+02 1.643994 3.785436 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.000225072 2 1 0.000000000 -0.000051799 -0.000112536 3 1 0.000000000 0.000051799 -0.000112536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225072 RMS 0.000095074 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000219804 RMS 0.000129068 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 0.53412 R2 -0.00725 0.53412 A1 0.03255 0.03255 0.16750 ITU= 0 Eigenvalues --- 0.16170 0.53267 0.54137 Angle between quadratic step and forces= 2.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00073725 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000033 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 1.82433 -0.00003 0.00000 -0.00014 -0.00014 1.82419 R2 1.82433 -0.00003 0.00000 -0.00014 -0.00014 1.82419 A1 1.80923 0.00022 0.00000 0.00137 0.00137 1.81060 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000737 0.001200 YES Predicted change in Energy=-1.541695D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9654 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9654 -DE/DX = 0.0 ! ! A1 A(2,1,3) 103.6613 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RB3LYP|6-31G(d,p)|H2O1|JL7617|07-M ar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||H2O optimisation||0,1|O,0.,0.,0.006268046|H,0.,-0.7589784 842,0.602868427|H,0.,0.7589784842,0.602868427||Version=EM64W-G09RevD.0 1|State=1-A1|HF=-76.4197373|RMSD=0.000e+000|RMSF=9.507e-005|ZeroPoint= 0.021362|Thermal=0.024197|Dipole=0.,0.,0.8042119|DipoleDeriv=-0.713322 4,0.,0.,0.,-0.4069045,0.,0.,0.,-0.3232906,0.3566612,0.,0.,0.,0.2034522 ,0.0876497,0.,0.1204315,0.1616453,0.3566612,0.,0.,0.,0.2034522,-0.0876 497,0.,-0.1204315,0.1616453|Polar=2.9936256,0.,7.5088005,0.,0.,5.56435 5|PG=C02V [C2(O1),SGV(H2)]|NImag=0||0.00023425,0.,0.66938346,0.,0.,0.4 5740599,-0.00011712,0.,0.,0.00004940,0.,-0.33469173,0.19862313,0.,0.36 676269,0.,0.26299685,-0.22870299,0.,-0.23080999,0.21770271,-0.00011712 ,0.,0.,0.00006772,0.,0.,0.00004940,0.,-0.33469173,-0.19862313,0.,-0.03 207096,-0.03218686,0.,0.36676269,0.,-0.26299685,-0.22870299,0.,0.03218 686,0.01100028,0.,0.23080999,0.21770271||0.,0.,-0.00022507,0.,0.000051 80,0.00011254,0.,-0.00005180,0.00011254|||@ I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 22:35:38 2018.