Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/96901/Gau-12903.inp" -scrdir="/scratch/webmo-13362/96901/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12904. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Mar-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------- #N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------ 2. H2O ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 0.95907 B2 0.95907 A1 104.87425 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.959071 3 1 0 0.926934 0.000000 -0.246192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.959071 0.000000 3 H 0.959071 1.520482 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 0.116936 2 1 0 0.000000 0.760241 -0.467744 3 1 0 0.000000 -0.760241 -0.467744 --------------------------------------------------------------------- Rotational constants (GHZ): 825.8686559 433.8099228 284.4138369 Standard basis: CC-pVTZ (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 7 1.00 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 S 6 1.00 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 S 1 1.00 0.000000000000 0.1752000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2384000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 P 1 1.00 0.000000000000 0.7156000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2314000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6450000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1428000000D+01 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 58 basis functions, 86 primitive gaussians, 65 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1761962554 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= 58 RedAO= T EigKep= 3.54D-03 NBF= 23 7 11 17 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3462865. 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(RM062X) = -76.4252613342 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.61267 -1.12736 -0.60173 -0.46619 -0.39339 Alpha virt. eigenvalues -- 0.06312 0.12767 0.41890 0.46443 0.54717 Alpha virt. eigenvalues -- 0.64427 0.66653 0.67316 0.72453 0.82262 Alpha virt. eigenvalues -- 0.97175 1.05288 1.34542 1.37093 1.81390 Alpha virt. eigenvalues -- 1.84223 1.85675 1.93830 2.00963 2.29664 Alpha virt. eigenvalues -- 2.65254 3.07302 3.20536 3.27654 3.35841 Alpha virt. eigenvalues -- 3.44383 3.55104 3.58147 3.64534 3.70073 Alpha virt. eigenvalues -- 3.75389 3.84588 4.01131 4.05534 4.24910 Alpha virt. eigenvalues -- 4.32975 4.50793 4.75058 4.85250 5.11355 Alpha virt. eigenvalues -- 5.61541 6.10613 6.41133 6.42056 6.49596 Alpha virt. eigenvalues -- 6.53188 6.58930 6.65568 6.75799 6.94618 Alpha virt. eigenvalues -- 7.28111 7.67130 12.20383 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -19.61267 -1.12736 -0.60173 -0.46619 -0.39339 1 1 O 1S 0.97602 -0.20339 0.00000 -0.07230 0.00000 2 2S -0.00663 0.47444 0.00000 0.17542 0.00000 3 3S 0.04574 0.13933 0.00000 0.05653 0.00000 4 4S 0.00533 0.29494 0.00000 0.28503 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.36428 6 5PY 0.00000 0.00000 0.29364 0.00000 0.00000 7 5PZ -0.00157 -0.05744 0.00000 0.31960 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.42754 9 6PY 0.00000 0.00000 0.33249 0.00000 0.00000 10 6PZ -0.00066 -0.07741 0.00000 0.36889 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.38518 12 7PY 0.00000 0.00000 0.15814 0.00000 0.00000 13 7PZ -0.00099 -0.02007 0.00000 0.28615 0.00000 14 8D 0 0.00004 0.00146 0.00000 -0.00622 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00569 16 8D-1 0.00000 0.00000 -0.01321 0.00000 0.00000 17 8D+2 -0.00036 -0.00497 0.00000 0.00241 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00014 0.00362 0.00000 -0.01963 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01958 21 9D-1 0.00000 0.00000 -0.01574 0.00000 0.00000 22 9D+2 -0.00028 -0.01030 0.00000 0.00176 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00014 0.00070 0.00000 0.00085 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00179 26 10F-1 0.00000 0.00000 -0.00011 0.00000 0.00000 27 10F+2 0.00019 0.00298 0.00000 -0.00324 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00431 30 10F-3 0.00000 0.00000 -0.00367 0.00000 0.00000 31 2 H 1S 0.00035 0.09223 0.14696 -0.08681 0.00000 32 2S -0.00236 0.06526 0.21168 -0.12931 0.00000 33 3S -0.00028 0.00957 0.07265 -0.03020 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.01004 35 4PY 0.00024 -0.00871 -0.00764 0.00815 0.00000 36 4PZ -0.00027 0.00570 0.01135 0.00186 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.03431 38 5PY 0.00098 -0.00700 -0.01545 0.01919 0.00000 39 5PZ -0.00082 0.00249 0.02241 0.01731 0.00000 40 6D 0 -0.00012 -0.00014 0.00213 0.00233 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00282 42 6D-1 0.00086 -0.00060 -0.00505 0.00017 0.00000 43 6D+2 0.00044 -0.00095 -0.00230 0.00315 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00430 45 3 H 1S 0.00035 0.09223 -0.14696 -0.08681 0.00000 46 2S -0.00236 0.06526 -0.21168 -0.12931 0.00000 47 3S -0.00028 0.00957 -0.07265 -0.03020 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.01004 49 4PY -0.00024 0.00871 -0.00764 -0.00815 0.00000 50 4PZ -0.00027 0.00570 -0.01135 0.00186 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.03431 52 5PY -0.00098 0.00700 -0.01545 -0.01919 0.00000 53 5PZ -0.00082 0.00249 -0.02241 0.01731 0.00000 54 6D 0 -0.00012 -0.00014 -0.00213 0.00233 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00282 56 6D-1 -0.00086 0.00060 -0.00505 -0.00017 0.00000 57 6D+2 0.00044 -0.00095 0.00230 0.00315 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00430 6 7 8 9 10 (A1)--V (B2)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 0.06312 0.12767 0.41890 0.46443 0.54717 1 1 O 1S -0.07513 0.00000 0.00000 0.05345 -0.00321 2 2S 0.13577 0.00000 0.00000 -0.18839 0.08291 3 3S 0.05124 0.00000 0.00000 -0.04170 -0.03370 4 4S 1.43537 0.00000 0.00000 -0.09479 4.28733 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 -0.16376 -0.12838 0.00000 0.00000 7 5PZ -0.09918 0.00000 0.00000 0.13064 0.25669 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 -0.24332 -0.25782 0.00000 0.00000 10 6PZ -0.20873 0.00000 0.00000 0.16584 0.14221 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 -0.83496 -0.93616 0.00000 0.00000 13 7PZ -0.43138 0.00000 0.00000 0.30403 -2.49500 14 8D 0 0.00155 0.00000 0.00000 -0.00824 -0.01144 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 -0.00261 -0.02360 0.00000 0.00000 17 8D+2 0.00203 0.00000 0.00000 -0.01577 0.02418 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00999 0.00000 0.00000 0.01766 0.05962 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.05919 0.07936 0.00000 0.00000 22 9D+2 -0.04407 0.00000 0.00000 -0.01034 -0.26401 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00360 0.00000 0.00000 -0.00662 0.01308 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 -0.00106 -0.01058 0.00000 0.00000 27 10F+2 0.00780 0.00000 0.00000 -0.01017 0.02996 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00346 0.01240 0.00000 0.00000 31 2 H 1S -0.03516 0.02604 0.12113 0.10979 0.02243 32 2S -0.29921 0.21233 1.36320 1.09982 -2.19769 33 3S -0.86978 1.67507 -0.79247 -0.67133 -0.40975 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY -0.00844 0.01255 -0.03856 -0.02077 0.02714 36 4PZ 0.00295 -0.01141 0.02196 0.01262 -0.01341 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.12423 -0.13077 0.01898 0.29895 0.79258 39 5PZ -0.09365 0.10204 -0.08649 -0.00513 -0.62596 40 6D 0 -0.00369 -0.00124 -0.00488 0.01220 -0.00165 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.01516 -0.01079 -0.01861 0.00064 0.06055 43 6D+2 0.00727 -0.00980 -0.00756 -0.00013 0.04700 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S -0.03516 -0.02604 -0.12113 0.10979 0.02243 46 2S -0.29921 -0.21233 -1.36320 1.09982 -2.19769 47 3S -0.86978 -1.67507 0.79247 -0.67133 -0.40975 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00844 0.01255 -0.03856 0.02077 -0.02714 50 4PZ 0.00295 0.01141 -0.02196 0.01262 -0.01341 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY -0.12423 -0.13077 0.01898 -0.29895 -0.79258 53 5PZ -0.09365 -0.10204 0.08649 -0.00513 -0.62596 54 6D 0 -0.00369 0.00124 0.00488 0.01220 -0.00165 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 -0.01516 -0.01079 -0.01861 -0.00064 -0.06055 57 6D+2 0.00727 0.00980 0.00756 -0.00013 0.04700 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (B1)--V (B2)--V (A1)--V (A2)--V (B1)--V Eigenvalues -- 0.64427 0.66653 0.67316 0.72453 0.82262 1 1 O 1S 0.00000 0.00000 0.03015 0.00000 0.00000 2 2S 0.00000 0.00000 -0.13758 0.00000 0.00000 3 3S 0.00000 0.00000 -0.02503 0.00000 0.00000 4 4S 0.00000 0.00000 -1.05780 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4PX 0.00000 0.00000 0.00020 49 4PY 0.00000 0.00000 0.00000 0.00040 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00033 51 5PX 0.00000 0.00000 0.00042 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00041 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00037 54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 5PX 0.00235 52 5PY 0.00000 0.00131 53 5PZ 0.00000 0.00000 0.00162 54 6D 0 0.00000 0.00000 0.00000 0.00002 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 6D-1 0.00005 57 6D+2 0.00000 0.00003 58 6D-2 0.00000 0.00000 0.00004 Gross orbital populations: 1 1 1 O 1S 1.96114 2 2S 0.96715 3 3S 0.24278 4 4S 0.63497 5 5PX 0.51770 6 5PY 0.35858 7 5PZ 0.42492 8 6PX 0.79589 9 6PY 0.58883 10 6PZ 0.68460 11 7PX 0.60289 12 7PY 0.25462 13 7PZ 0.45428 14 8D 0 0.00034 15 8D+1 0.00027 16 8D-1 0.00210 17 8D+2 0.00040 18 8D-2 0.00000 19 9D 0 0.00236 20 9D+1 0.00192 21 9D-1 0.00716 22 9D+2 0.00186 23 9D-2 0.00000 24 10F 0 0.00000 25 10F+1 0.00002 26 10F-1 -0.00001 27 10F+2 0.00051 28 10F-2 0.00000 29 10F+3 0.00013 30 10F-3 0.00030 31 2 H 1S 0.26013 32 2S 0.35030 33 3S 0.04978 34 4PX 0.00427 35 4PY 0.00723 36 4PZ 0.00590 37 5PX 0.03330 38 5PY 0.00714 39 5PZ 0.02277 40 6D 0 0.00134 41 6D+1 0.00098 42 6D-1 0.00118 43 6D+2 0.00078 44 6D-2 0.00204 45 3 H 1S 0.26013 46 2S 0.35030 47 3S 0.04978 48 4PX 0.00427 49 4PY 0.00723 50 4PZ 0.00590 51 5PX 0.03330 52 5PY 0.00714 53 5PZ 0.02277 54 6D 0 0.00134 55 6D+1 0.00098 56 6D-1 0.00118 57 6D+2 0.00078 58 6D-2 0.00204 Condensed to atoms (all electrons): 1 2 3 1 O 7.817740 0.343981 0.343981 2 H 0.343981 0.448827 -0.045659 3 H 0.343981 -0.045659 0.448827 Mulliken charges: 1 1 O -0.505703 2 H 0.252851 3 H 0.252851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.3151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9578 Tot= 1.9578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3626 YY= -4.2761 ZZ= -6.1615 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4292 YY= 1.6573 ZZ= -0.2281 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1229 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2619 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3294 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.7617 YYYY= -6.0011 ZZZZ= -6.6365 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.2765 XXZZ= -2.1196 YYZZ= -1.7670 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.176196255404D+00 E-N=-1.992047059143D+02 KE= 7.611584395788D+01 Symmetry A1 KE= 6.794682152036D+01 Symmetry A2 KE= 1.275928512785D-19 Symmetry B1 KE= 4.546549856551D+00 Symmetry B2 KE= 3.622472580968D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.612672 29.144001 2 (A1)--O -1.127359 2.627244 3 (B2)--O -0.601727 1.811236 4 (A1)--O -0.466186 2.202167 5 (B1)--O -0.393388 2.273275 6 (A1)--V 0.063124 0.700173 7 (B2)--V 0.127670 0.671251 8 (B2)--V 0.418900 1.190961 9 (A1)--V 0.464431 1.448451 10 (A1)--V 0.547168 1.512017 11 (B1)--V 0.644266 2.060030 12 (B2)--V 0.666528 1.746508 13 (A1)--V 0.673161 1.094572 14 (A2)--V 0.724528 1.096613 15 (B1)--V 0.822622 1.144440 16 (A1)--V 0.971752 2.320265 17 (B2)--V 1.052879 1.363997 18 (B2)--V 1.345421 2.453942 19 (A1)--V 1.370927 2.825567 20 (B1)--V 1.813897 2.522001 21 (A2)--V 1.842228 2.583678 22 (B2)--V 1.856749 2.688846 23 (A1)--V 1.938297 2.861608 24 (A1)--V 2.009627 2.923841 25 (A1)--V 2.296638 3.869149 26 (B2)--V 2.652542 4.317170 27 (B1)--V 3.073017 3.807292 28 (A1)--V 3.205361 3.900635 29 (A2)--V 3.276535 4.042650 30 (B2)--V 3.358406 4.097004 31 (B1)--V 3.443825 6.758793 32 (B2)--V 3.551039 4.584195 33 (A1)--V 3.581465 4.403126 34 (A2)--V 3.645338 4.446943 35 (B1)--V 3.700725 5.362057 36 (B2)--V 3.753889 6.020441 37 (A1)--V 3.845876 6.963669 38 (A2)--V 4.011306 4.721206 39 (A1)--V 4.055337 5.753880 40 (B2)--V 4.249105 5.815918 41 (B1)--V 4.329752 6.469573 42 (B2)--V 4.507925 5.799467 43 (A1)--V 4.750580 8.020418 44 (A1)--V 4.852503 7.573074 45 (B2)--V 5.113551 7.400627 46 (B1)--V 5.615408 6.957070 47 (A1)--V 6.106131 8.285839 48 (B1)--V 6.411334 9.166135 49 (A2)--V 6.420559 9.437277 50 (A1)--V 6.495965 9.889891 51 (B1)--V 6.531877 8.336271 52 (B2)--V 6.589297 8.815566 53 (A1)--V 6.655678 9.799145 54 (A2)--V 6.757985 8.181949 55 (A1)--V 6.946182 9.336589 56 (B2)--V 7.281110 9.565679 57 (B2)--V 7.671305 10.703026 58 (A1)--V 12.203829 31.590304 Total kinetic energy from orbitals= 7.611584395788D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: 2. H2O Storage needed: 10408 in NPA, 13669 in NBO ( 268435393 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99986 -19.39477 2 O 1 S Val( 2S) 1.74266 -1.04269 3 O 1 S Ryd( 3S) 0.00050 1.42356 4 O 1 S Ryd( 4S) 0.00000 8.69908 5 O 1 px Val( 2p) 1.99140 -0.38703 6 O 1 px Ryd( 3p) 0.00113 0.68808 7 O 1 px Ryd( 4p) 0.00000 3.87437 8 O 1 py Val( 2p) 1.45321 -0.30315 9 O 1 py Ryd( 3p) 0.00267 0.69801 10 O 1 py Ryd( 4p) 0.00000 4.58530 11 O 1 pz Val( 2p) 1.71267 -0.34826 12 O 1 pz Ryd( 3p) 0.00025 0.70462 13 O 1 pz Ryd( 4p) 0.00010 4.38282 14 O 1 dxy Ryd( 3d) 0.00000 2.26728 15 O 1 dxy Ryd( 4d) 0.00000 6.31396 16 O 1 dxz Ryd( 3d) 0.00272 2.11038 17 O 1 dxz Ryd( 4d) 0.00003 6.29415 18 O 1 dyz Ryd( 3d) 0.00161 3.25076 19 O 1 dyz Ryd( 4d) 0.00021 6.87527 20 O 1 dx2y2 Ryd( 3d) 0.00095 2.71678 21 O 1 dx2y2 Ryd( 4d) 0.00001 6.51246 22 O 1 dz2 Ryd( 3d) 0.00282 2.38724 23 O 1 dz2 Ryd( 4d) 0.00003 6.40000 24 O 1 f(0) Ryd( 4f) 0.00002 5.75239 25 O 1 f(C1) Ryd( 4f) 0.00003 5.41328 26 O 1 f(S1) Ryd( 4f) 0.00003 6.20654 27 O 1 f(C2) Ryd( 4f) 0.00007 6.08705 28 O 1 f(S2) Ryd( 4f) 0.00000 5.87254 29 O 1 f(C3) Ryd( 4f) 0.00021 5.68404 30 O 1 f(S3) Ryd( 4f) 0.00005 5.69199 31 H 2 S Val( 1S) 0.53676 0.14661 32 H 2 S Ryd( 2S) 0.00155 0.77586 33 H 2 S Ryd( 3S) 0.00006 1.67923 34 H 2 px Ryd( 2p) 0.00221 1.51863 35 H 2 px Ryd( 3p) 0.00000 3.45850 36 H 2 py Ryd( 2p) 0.00030 2.84797 37 H 2 py Ryd( 3p) 0.00047 3.83662 38 H 2 pz Ryd( 2p) 0.00147 2.35226 39 H 2 pz Ryd( 3p) 0.00038 3.69685 40 H 2 dxy Ryd( 3d) 0.00002 3.73279 41 H 2 dxz Ryd( 3d) 0.00000 3.56047 42 H 2 dyz Ryd( 3d) 0.00001 4.10455 43 H 2 dx2y2 Ryd( 3d) 0.00010 3.83564 44 H 2 dz2 Ryd( 3d) 0.00002 3.79311 45 H 3 S Val( 1S) 0.53676 0.14661 46 H 3 S Ryd( 2S) 0.00155 0.77586 47 H 3 S Ryd( 3S) 0.00006 1.67923 48 H 3 px Ryd( 2p) 0.00221 1.51863 49 H 3 px Ryd( 3p) 0.00000 3.45850 50 H 3 py Ryd( 2p) 0.00030 2.84797 51 H 3 py Ryd( 3p) 0.00047 3.83662 52 H 3 pz Ryd( 2p) 0.00147 2.35226 53 H 3 pz Ryd( 3p) 0.00038 3.69685 54 H 3 dxy Ryd( 3d) 0.00002 3.73279 55 H 3 dxz Ryd( 3d) 0.00000 3.56047 56 H 3 dyz Ryd( 3d) 0.00001 4.10455 57 H 3 dx2y2 Ryd( 3d) 0.00010 3.83564 58 H 3 dz2 Ryd( 3d) 0.00002 3.79311 WARNING: Population inversion found on atom O 1 Population inversion found on atom H 2 Population inversion found on atom H 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.91326 1.99986 6.89994 0.01346 8.91326 H 2 0.45663 0.00000 0.53676 0.00661 0.54337 H 3 0.45663 0.00000 0.53676 0.00661 0.54337 ======================================================================= * Total * 0.00000 1.99986 7.97346 0.02668 10.00000 Natural Population -------------------------------------------------------- Core 1.99986 ( 99.9932% of 2) Valence 7.97346 ( 99.6682% of 8) Natural Minimal Basis 9.97332 ( 99.7332% of 10) Natural Rydberg Basis 0.02668 ( 0.2668% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.74)2p( 5.16)3d( 0.01) H 2 1S( 0.54) H 3 1S( 0.54) 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 9.98863 0.01137 1 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99986 ( 99.993% of 2) Valence Lewis 7.98876 ( 99.860% of 8) ================== ============================ Total Lewis 9.98863 ( 99.886% of 10) ----------------------------------------------------- Valence non-Lewis 0.00002 ( 0.000% of 10) Rydberg non-Lewis 0.01136 ( 0.114% of 10) ================== ============================ Total non-Lewis 0.01137 ( 0.114% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99893) BD ( 1) O 1 - H 2 ( 73.10%) 0.8550* O 1 s( 23.70%)p 3.21( 76.16%)d 0.01( 0.14%) f 0.00( 0.01%) 0.0000 0.4867 -0.0102 0.0000 0.0000 0.0000 0.0000 0.7060 0.0303 -0.0009 -0.5121 -0.0004 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.0235 -0.0085 -0.0164 -0.0008 0.0214 -0.0021 -0.0003 0.0000 -0.0032 0.0049 0.0000 0.0000 -0.0042 ( 26.90%) 0.5186* H 2 s( 99.83%)p 0.00( 0.16%)d 0.00( 0.01%) 0.9991 -0.0002 0.0000 0.0000 0.0000 -0.0089 0.0293 -0.0058 -0.0259 0.0000 0.0000 -0.0026 -0.0095 -0.0018 2. (1.99893) BD ( 1) O 1 - H 3 ( 73.10%) 0.8550* O 1 s( 23.70%)p 3.21( 76.16%)d 0.01( 0.14%) f 0.00( 0.01%) 0.0000 -0.4867 0.0102 0.0000 0.0000 0.0000 0.0000 0.7060 0.0303 -0.0009 0.5121 0.0004 0.0047 0.0000 0.0000 0.0000 0.0000 -0.0235 -0.0085 0.0164 0.0008 -0.0214 0.0021 0.0003 0.0000 -0.0032 -0.0049 0.0000 0.0000 -0.0042 ( 26.90%) 0.5186* H 3 s( 99.83%)p 0.00( 0.16%)d 0.00( 0.01%) -0.9991 0.0002 0.0000 0.0000 0.0000 -0.0089 0.0293 0.0058 0.0259 0.0000 0.0000 -0.0026 0.0095 0.0018 3. (1.99986) 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 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 0.0000 4. (1.99552) LP ( 1) O 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.14%) f 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0238 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0369 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.0000 0.0000 0.0000 -0.0103 0.0000 5. (1.99538) LP ( 2) O 1 s( 52.57%)p 0.90( 47.35%)d 0.00( 0.08%) f 0.00( 0.00%) 0.0000 0.7250 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6880 -0.0113 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 0.0023 -0.0272 0.0027 0.0028 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) O 1 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%) f 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%) f 0.00( 0.00%) 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%) f 0.00( 0.00%) 11. (0.00000) RY*( 6) O 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 7) O 1 s( 0.01%)p 1.00( 99.99%)d 0.00( 0.00%) 13. (0.00001) RY*( 8) O 1 s( 0.01%)p 1.00( 99.99%)d 0.00( 0.00%) 14. (0.00000) RY*( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*(11) O 1 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) f 0.00( 0.00%) 17. (0.00000) RY*(12) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*(13) O 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) f 0.00( 0.00%) 19. (0.00000) RY*(14) O 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 20. (0.00001) RY*(15) O 1 s( 0.05%)p 0.23( 0.01%)d99.99( 99.94%) f 0.00( 0.00%) 21. (0.00000) RY*(16) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17) O 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) f 0.00( 0.00%) 23. (0.00000) RY*(18) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19) O 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 25. (0.00000) RY*(20) O 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 26. (0.00000) RY*(21) O 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 27. (0.00000) RY*(22) O 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00( 99.99%) 28. (0.00000) RY*(23) O 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 29. (0.00000) RY*(24) O 1 s( 0.00%)p 1.00( 0.01%)d 0.00( 0.00%) f99.99( 99.99%) 30. (0.00000) RY*(25) O 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 31. (0.00231) RY*( 1) H 2 s( 43.06%)p 1.29( 55.59%)d 0.03( 1.35%) -0.0086 0.6551 -0.0377 0.0000 0.0000 -0.3184 -0.0338 -0.6687 -0.0784 0.0000 0.0000 0.0442 -0.0967 -0.0471 32. (0.00224) RY*( 2) H 2 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 0.0000 0.0000 0.0000 0.9943 -0.0149 0.0000 0.0000 0.0000 0.0000 -0.0976 -0.0399 0.0000 0.0000 0.0000 33. (0.00107) RY*( 3) H 2 s( 53.07%)p 0.80( 42.70%)d 0.08( 4.23%) 0.0028 0.7246 0.0750 0.0000 0.0000 0.1419 0.0453 0.6304 -0.0858 0.0000 0.0000 -0.0156 0.1609 -0.1273 34. (0.00005) RY*( 4) H 2 s( 92.44%)p 0.04( 3.49%)d 0.04( 4.07%) 35. (0.00000) RY*( 5) H 2 s( 1.20%)p82.64( 98.78%)d 0.02( 0.02%) 36. (0.00000) RY*( 6) H 2 s( 2.92%)p33.21( 97.05%)d 0.01( 0.03%) 37. (0.00000) RY*( 7) H 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY*( 8) H 2 s( 1.86%)p52.63( 98.12%)d 0.01( 0.01%) 39. (0.00000) RY*( 9) H 2 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 40. (0.00000) RY*(10) H 2 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 41. (0.00000) RY*(11) H 2 s( 1.09%)p 0.16( 0.18%)d90.34( 98.73%) 42. (0.00000) RY*(12) H 2 s( 2.38%)p 1.53( 3.64%)d39.55( 93.98%) 43. (0.00000) RY*(13) H 2 s( 2.15%)p 0.14( 0.30%)d45.35( 97.55%) 44. (0.00231) RY*( 1) H 3 s( 43.06%)p 1.29( 55.59%)d 0.03( 1.35%) -0.0086 0.6551 -0.0377 0.0000 0.0000 0.3184 0.0338 -0.6687 -0.0784 0.0000 0.0000 -0.0442 -0.0967 -0.0471 45. (0.00224) RY*( 2) H 3 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 0.0000 0.0000 0.0000 0.9943 -0.0149 0.0000 0.0000 0.0000 0.0000 0.0976 -0.0399 0.0000 0.0000 0.0000 46. (0.00107) RY*( 3) H 3 s( 53.07%)p 0.80( 42.70%)d 0.08( 4.23%) 0.0028 0.7246 0.0750 0.0000 0.0000 -0.1419 -0.0453 0.6304 -0.0858 0.0000 0.0000 0.0156 0.1609 -0.1273 47. (0.00005) RY*( 4) H 3 s( 92.44%)p 0.04( 3.49%)d 0.04( 4.07%) 48. (0.00000) RY*( 5) H 3 s( 1.20%)p82.64( 98.78%)d 0.02( 0.02%) 49. (0.00000) RY*( 6) H 3 s( 2.92%)p33.21( 97.05%)d 0.01( 0.03%) 50. (0.00000) RY*( 7) H 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 51. (0.00000) RY*( 8) H 3 s( 1.86%)p52.63( 98.12%)d 0.01( 0.01%) 52. (0.00000) RY*( 9) H 3 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 53. (0.00000) RY*(10) H 3 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 54. (0.00000) RY*(11) H 3 s( 1.09%)p 0.16( 0.18%)d90.34( 98.73%) 55. (0.00000) RY*(12) H 3 s( 2.38%)p 1.53( 3.64%)d39.55( 93.98%) 56. (0.00000) RY*(13) H 3 s( 2.15%)p 0.14( 0.30%)d45.35( 97.55%) 57. (0.00001) BD*( 1) O 1 - H 2 ( 26.90%) 0.5186* O 1 s( 23.70%)p 3.21( 76.16%)d 0.01( 0.14%) f 0.00( 0.01%) ( 73.10%) -0.8550* H 2 s( 99.83%)p 0.00( 0.16%)d 0.00( 0.01%) 58. (0.00001) BD*( 1) O 1 - H 3 ( 26.90%) 0.5186* O 1 s( 23.70%)p 3.21( 76.16%)d 0.01( 0.14%) f 0.00( 0.01%) ( 73.10%) -0.8550* H 3 s( 99.83%)p 0.00( 0.16%)d 0.00( 0.01%) 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 2 127.6 90.0 125.1 90.0 2.4 -- -- -- 2. BD ( 1) O 1 - H 3 127.6 270.0 125.1 270.0 2.4 -- -- -- 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 / 46. RY*( 3) H 3 1.62 2.27 0.054 2. BD ( 1) O 1 - H 3 / 33. RY*( 3) H 2 1.62 2.27 0.054 3. CR ( 1) O 1 / 34. RY*( 4) H 2 0.72 21.36 0.111 3. CR ( 1) O 1 / 47. RY*( 4) H 3 0.72 21.36 0.111 4. LP ( 1) O 1 / 32. RY*( 2) H 2 2.96 2.02 0.069 4. LP ( 1) O 1 / 45. RY*( 2) H 3 2.96 2.02 0.069 5. LP ( 2) O 1 / 31. RY*( 1) H 2 2.85 2.02 0.068 5. LP ( 2) O 1 / 44. RY*( 1) H 3 2.85 2.02 0.068 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2O) 1. BD ( 1) O 1 - H 2 1.99893 -0.82834 46(v) 2. BD ( 1) O 1 - H 3 1.99893 -0.82834 33(v) 3. CR ( 1) O 1 1.99986 -19.39482 34(v),47(v) 4. LP ( 1) O 1 1.99552 -0.38876 32(v),45(v) 5. LP ( 2) O 1 1.99538 -0.74783 31(v),44(v) 6. RY*( 1) O 1 0.00000 1.42232 7. RY*( 2) O 1 0.00000 8.69908 8. RY*( 3) O 1 0.00000 0.68873 9. RY*( 4) O 1 0.00000 3.87436 10. RY*( 5) O 1 0.00000 0.69269 11. RY*( 6) O 1 0.00000 4.58523 12. RY*( 7) O 1 0.00000 0.70484 13. RY*( 8) O 1 0.00001 4.38335 14. RY*( 9) O 1 0.00000 2.26728 15. RY*( 10) O 1 0.00000 6.31396 16. RY*( 11) O 1 0.00000 2.11150 17. RY*( 12) O 1 0.00000 6.29391 18. RY*( 13) O 1 0.00000 3.24661 19. RY*( 14) O 1 0.00000 6.87477 20. RY*( 15) O 1 0.00001 2.71481 21. RY*( 16) O 1 0.00000 6.51245 22. RY*( 17) O 1 0.00000 2.38814 23. RY*( 18) O 1 0.00000 6.39973 24. RY*( 19) O 1 0.00000 5.75241 25. RY*( 20) O 1 0.00000 5.41330 26. RY*( 21) O 1 0.00000 6.20663 27. RY*( 22) O 1 0.00000 6.08700 28. RY*( 23) O 1 0.00000 5.87254 29. RY*( 24) O 1 0.00000 5.68422 30. RY*( 25) O 1 0.00000 5.69210 31. RY*( 1) H 2 0.00231 1.26920 32. RY*( 2) H 2 0.00224 1.63551 33. RY*( 3) H 2 0.00107 1.44079 34. RY*( 4) H 2 0.00005 1.96736 35. RY*( 5) H 2 0.00000 3.37829 36. RY*( 6) H 2 0.00000 3.67179 37. RY*( 7) H 2 0.00000 3.43030 38. RY*( 8) H 2 0.00000 3.65967 39. RY*( 9) H 2 0.00000 3.61255 40. RY*( 10) H 2 0.00000 3.59202 41. RY*( 11) H 2 0.00000 4.01075 42. RY*( 12) H 2 0.00000 3.72959 43. RY*( 13) H 2 0.00000 3.78923 44. RY*( 1) H 3 0.00231 1.26920 45. RY*( 2) H 3 0.00224 1.63551 46. RY*( 3) H 3 0.00107 1.44079 47. RY*( 4) H 3 0.00005 1.96736 48. RY*( 5) H 3 0.00000 3.37829 49. RY*( 6) H 3 0.00000 3.67179 50. RY*( 7) H 3 0.00000 3.43030 51. RY*( 8) H 3 0.00000 3.65967 52. RY*( 9) H 3 0.00000 3.61255 53. RY*( 10) H 3 0.00000 3.59202 54. RY*( 11) H 3 0.00000 4.01075 55. RY*( 12) H 3 0.00000 3.72959 56. RY*( 13) H 3 0.00000 3.78923 57. BD*( 1) O 1 - H 2 0.00001 0.51314 58. BD*( 1) O 1 - H 3 0.00001 0.51314 ------------------------------- Total Lewis 9.98863 ( 99.8863%) Valence non-Lewis 0.00002 ( 0.0002%) Rydberg non-Lewis 0.01136 ( 0.1136%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-14\SP\RM062X\CC-pVTZ\H2O1\ZDANOVSKAIA\24-Mar-2017\0 \\#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\2. H2O\\0,1\O\H,1,0.959070947\H,1,0.959070947,2,104.8742533\\Version=EM6 4L-G09RevD.01\State=1-A1\HF=-76.4252613\RMSD=4.519e-09\Dipole=0.610572 3,0.,0.469574\Quadrupole=0.3513883,-1.0626032,0.7112149,0.,-0.6773887, 0.\PG=C02V [C2(O1),SGV(H2)]\\@ MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 0 minutes 16.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 24 17:28:30 2017.