Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/30863/Gau-10372.inp" -scrdir="/scratch/webmo-13362/30863/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10373. 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. 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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: EM64L-G09RevD.01 24-Apr-2013 14-Oct-2016 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------- H2O water --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 0.96893 B2 0.96893 A1 103.67231 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 0.968933 3 1 0 0.941477 0.000000 -0.229025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.968933 0.000000 3 H 0.968933 1.523642 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 0.119743 2 1 0 0.000000 0.761821 -0.478973 3 1 0 0.000000 -0.761821 -0.478973 --------------------------------------------------------------------- Rotational constants (GHZ): 787.6000444 432.0123648 278.9844996 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0856147781 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= 19 RedAO= T EigKep= 4.23D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=898557. 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) = -76.4089532558 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13819 -0.99777 -0.51709 -0.37216 -0.29117 Alpha virt. eigenvalues -- 0.06254 0.14805 0.77244 0.86067 0.89079 Alpha virt. eigenvalues -- 0.89505 1.06575 1.19333 1.72921 1.74641 Alpha virt. eigenvalues -- 1.77986 2.28033 2.57678 3.55184 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -19.13819 -0.99777 -0.51709 -0.37216 -0.29117 1 1 O 1S 0.99286 -0.20951 0.00000 -0.08808 0.00000 2 2S 0.02622 0.46923 0.00000 0.17721 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.64458 4 2PY 0.00000 0.00000 0.51739 0.00000 0.00000 5 2PZ -0.00110 -0.12762 0.00000 0.55182 0.00000 6 3S 0.01011 0.43964 0.00000 0.41035 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.50604 8 3PY 0.00000 0.00000 0.26978 0.00000 0.00000 9 3PZ 0.00000 -0.06066 0.00000 0.37218 0.00000 10 4XX -0.00772 -0.01094 0.00000 -0.00027 0.00000 11 4YY -0.00777 0.01879 0.00000 0.00087 0.00000 12 4ZZ -0.00775 0.01605 0.00000 -0.05241 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03542 15 4YZ 0.00000 0.00000 -0.04126 0.00000 0.00000 16 2 H 1S 0.00037 0.13909 0.23743 -0.14374 0.00000 17 2S -0.00103 0.00646 0.14198 -0.11434 0.00000 18 3 H 1S 0.00037 0.13909 -0.23743 -0.14374 0.00000 19 2S -0.00103 0.00646 -0.14198 -0.11434 0.00000 6 7 8 9 10 (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 0.06254 0.14805 0.77244 0.86067 0.89079 1 1 O 1S -0.10064 0.00000 0.00000 0.03782 0.00000 2 2S 0.11934 0.00000 0.00000 -0.13805 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.95943 4 2PY 0.00000 -0.41353 -0.17254 0.00000 0.00000 5 2PZ -0.28075 0.00000 0.00000 0.70562 0.00000 6 3S 1.25738 0.00000 0.00000 0.13977 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.03863 8 3PY 0.00000 -0.75874 -0.42960 0.00000 0.00000 9 3PZ -0.47743 0.00000 0.00000 -0.38022 0.00000 10 4XX -0.05802 0.00000 0.00000 -0.12023 0.00000 11 4YY -0.04508 0.00000 0.00000 0.15306 0.00000 12 4ZZ -0.02730 0.00000 0.00000 0.01082 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01640 15 4YZ 0.00000 0.01843 -0.19606 0.00000 0.00000 16 2 H 1S -0.09638 0.10740 0.84021 0.71345 0.00000 17 2S -0.96885 1.27726 -0.65586 -0.55343 0.00000 18 3 H 1S -0.09638 -0.10740 -0.84021 0.71345 0.00000 19 2S -0.96885 -1.27726 0.65586 -0.55343 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (A1)--V (A2)--V Eigenvalues -- 0.89505 1.06575 1.19333 1.72921 1.74641 1 1 O 1S 0.01038 0.00000 -0.08191 0.00743 0.00000 2 2S -0.83541 0.00000 -1.45750 0.09011 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.98915 0.00000 0.00000 0.00000 5 2PZ -0.56103 0.00000 0.40273 -0.00913 0.00000 6 3S 1.40943 0.00000 3.59613 -0.25233 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.62817 0.00000 0.00000 0.00000 9 3PZ 0.82882 0.00000 -1.10531 0.14351 0.00000 10 4XX -0.32695 0.00000 -0.25065 -0.34429 0.00000 11 4YY -0.15753 0.00000 -0.65750 -0.59560 0.00000 12 4ZZ -0.27692 0.00000 -0.39324 1.00702 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 1.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.01625 0.00000 0.00000 0.00000 16 2 H 1S 0.46523 0.01902 -0.35183 0.08173 0.00000 17 2S -0.37156 -0.92598 -0.77302 0.04223 0.00000 18 3 H 1S 0.46523 -0.01902 -0.35183 0.08173 0.00000 19 2S -0.37156 0.92598 -0.77302 0.04223 0.00000 16 17 18 19 (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 1.77986 2.28033 2.57678 3.55184 1 1 O 1S 0.00000 -0.05159 0.00000 -0.46793 2 2S 0.00000 -0.51474 0.00000 0.28681 3 2PX 0.00710 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.03720 0.00000 5 2PZ 0.00000 0.06309 0.00000 0.11655 6 3S 0.00000 1.53767 0.00000 3.68908 7 3PX 0.03499 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.84228 0.00000 9 3PZ 0.00000 -0.73847 0.00000 -0.33389 10 4XX 0.00000 -1.13090 0.00000 -1.57872 11 4YY 0.00000 0.73652 0.00000 -1.52599 12 4ZZ 0.00000 0.07024 0.00000 -1.54957 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.99924 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 1.27183 0.00000 16 2 H 1S 0.00000 -0.81186 0.92312 0.11574 17 2S 0.00000 -0.14115 -0.05024 -0.55440 18 3 H 1S 0.00000 -0.81186 -0.92312 0.11574 19 2S 0.00000 -0.14115 0.05024 -0.55440 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07485 2 2S -0.17576 0.50454 3 2PX 0.00000 0.00000 0.83097 4 2PY 0.00000 0.00000 0.00000 0.53539 5 2PZ -0.04592 0.07576 0.00000 0.00000 0.64158 6 3S -0.23643 0.55855 0.00000 0.00000 0.34064 7 3PX 0.00000 0.00000 0.65237 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.27916 0.00000 9 3PZ -0.04015 0.07499 0.00000 0.00000 0.42623 10 4XX -0.01071 -0.01077 0.00000 0.00000 0.00251 11 4YY -0.02345 0.01753 0.00000 0.00000 -0.00382 12 4ZZ -0.01288 -0.00392 0.00000 0.00000 -0.06192 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.04566 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.04270 0.00000 16 2 H 1S -0.03223 0.07960 0.00000 0.24569 -0.19413 17 2S 0.01538 -0.03452 0.00000 0.14692 -0.12783 18 3 H 1S -0.03223 0.07960 0.00000 -0.24569 -0.19413 19 2S 0.01538 -0.03452 0.00000 -0.14692 -0.12783 6 7 8 9 10 6 3S 0.72354 7 3PX 0.00000 0.51216 8 3PY 0.00000 0.00000 0.14556 9 3PZ 0.25211 0.00000 0.00000 0.28439 10 4XX -0.00999 0.00000 0.00000 0.00113 0.00036 11 4YY 0.01708 0.00000 0.00000 -0.00163 -0.00029 12 4ZZ -0.02905 0.00000 0.00000 -0.04096 -0.00020 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03585 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02226 0.00000 0.00000 16 2 H 1S 0.00434 0.00000 0.12811 -0.12387 -0.00297 17 2S -0.08818 0.00000 0.07661 -0.08589 -0.00006 18 3 H 1S 0.00434 0.00000 -0.12811 -0.12387 -0.00297 19 2S -0.08818 0.00000 -0.07661 -0.08589 -0.00006 11 12 13 14 15 11 4YY 0.00083 12 4ZZ 0.00063 0.00613 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00251 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00340 16 2 H 1S 0.00497 0.01952 0.00000 0.00000 -0.01959 17 2S 0.00006 0.01221 0.00000 0.00000 -0.01172 18 3 H 1S 0.00497 0.01952 0.00000 0.00000 0.01959 19 2S 0.00006 0.01221 0.00000 0.00000 0.01172 16 17 18 19 16 2 H 1S 0.19276 17 2S 0.10208 0.06655 18 3 H 1S -0.03273 -0.03275 0.19276 19 2S -0.03275 -0.01408 0.10208 0.06655 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07485 2 2S -0.04107 0.50454 3 2PX 0.00000 0.00000 0.83097 4 2PY 0.00000 0.00000 0.00000 0.53539 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.64158 6 3S -0.03955 0.42653 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.32718 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14001 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21376 10 4XX -0.00036 -0.00589 0.00000 0.00000 0.00000 11 4YY -0.00079 0.00959 0.00000 0.00000 0.00000 12 4ZZ -0.00043 -0.00214 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 -0.00108 0.01919 0.00000 0.05427 0.03370 17 2S 0.00105 -0.01299 0.00000 0.01708 0.01168 18 3 H 1S -0.00108 0.01919 0.00000 0.05427 0.03370 19 2S 0.00105 -0.01299 0.00000 0.01708 0.01168 6 7 8 9 10 6 3S 0.72354 7 3PX 0.00000 0.51216 8 3PY 0.00000 0.00000 0.14556 9 3PZ 0.00000 0.00000 0.00000 0.28439 10 4XX -0.00699 0.00000 0.00000 0.00000 0.00036 11 4YY 0.01194 0.00000 0.00000 0.00000 -0.00010 12 4ZZ -0.02031 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 0.00183 0.00000 0.05859 0.04453 -0.00048 17 2S -0.05984 0.00000 0.02908 0.02563 -0.00003 18 3 H 1S 0.00183 0.00000 0.05859 0.04453 -0.00048 19 2S -0.05984 0.00000 0.02908 0.02563 -0.00003 11 12 13 14 15 11 4YY 0.00083 12 4ZZ 0.00021 0.00613 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00251 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00340 16 2 H 1S 0.00199 0.00605 0.00000 0.00000 0.00636 17 2S 0.00003 0.00517 0.00000 0.00000 0.00071 18 3 H 1S 0.00199 0.00605 0.00000 0.00000 0.00636 19 2S 0.00003 0.00517 0.00000 0.00000 0.00071 16 17 18 19 16 2 H 1S 0.19276 17 2S 0.06720 0.06655 18 3 H 1S -0.00164 -0.00726 0.19276 19 2S -0.00726 -0.00722 0.06720 0.06655 Gross orbital populations: 1 1 1 O 1S 1.99259 2 2S 0.90396 3 2PX 1.15815 4 2PY 0.81811 5 2PZ 0.94611 6 3S 0.97914 7 3PX 0.83934 8 3PY 0.46092 9 3PZ 0.63846 10 4XX -0.01406 11 4YY 0.02572 12 4ZZ 0.00582 13 4XY 0.00000 14 4XZ 0.00251 15 4YZ 0.01754 16 2 H 1S 0.47600 17 2S 0.13684 18 3 H 1S 0.47600 19 2S 0.13684 Condensed to atoms (all electrons): 1 2 3 1 O 8.289258 0.242524 0.242524 2 H 0.242524 0.393704 -0.023381 3 H 0.242524 -0.023381 0.393704 Mulliken charges: 1 1 O -0.774307 2 H 0.387153 3 H 0.387153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.1892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0951 Tot= 2.0951 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2043 YY= -4.2854 ZZ= -5.9904 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3776 YY= 1.5413 ZZ= -0.1637 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2165 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3234 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2134 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2147 YYYY= -6.0623 ZZZZ= -6.2957 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1180 XXZZ= -1.9683 YYZZ= -1.7419 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.085614778123D+00 E-N=-1.987512463256D+02 KE= 7.581877159541D+01 Symmetry A1 KE= 6.765900903532D+01 Symmetry A2 KE= 9.285281431442D-35 Symmetry B1 KE= 4.599954540596D+00 Symmetry B2 KE= 3.559808019495D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.138195 29.031311 2 (A1)--O -0.997773 2.574162 3 (B2)--O -0.517090 1.779904 4 (A1)--O -0.372161 2.224031 5 (B1)--O -0.291167 2.299977 6 (A1)--V 0.062544 1.172671 7 (B2)--V 0.148049 1.258773 8 (B2)--V 0.772442 2.075729 9 (A1)--V 0.860666 3.365539 10 (B1)--V 0.890787 3.552166 11 (A1)--V 0.895050 2.603026 12 (B2)--V 1.065754 3.743738 13 (A1)--V 1.193329 2.394178 14 (A1)--V 1.729208 2.790897 15 (A2)--V 1.746406 2.800000 16 (B1)--V 1.779864 2.797046 17 (A1)--V 2.280328 3.466136 18 (B2)--V 2.576777 3.889510 19 (A1)--V 3.551835 9.847241 Total kinetic energy from orbitals= 7.581877159541D+01 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/30863/Gau-10373.EIn" output file "/scratch/webmo-13362/30863/Gau-10373.EOu" message file "/scratch/webmo-13362/30863/Gau-10373.EMs" fchk file "/scratch/webmo-13362/30863/Gau-10373.EFC" mat. el file "/scratch/webmo-13362/30863/Gau-10373.EUF" Writing Wrt12E file "/scratch/webmo-13362/30863/Gau-10373.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 190 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: H2O water NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 O 1 s Cor( 1s) 2.00000 -19.13816 2 O 1 s Val( 2s) 1.76782 -0.75411 3 O 1 s Ryd( 3s) 0.00242 1.22286 4 O 1 s Ryd( 4s) 0.00000 3.52985 5 O 1 px Val( 2p) 1.99658 -0.28805 6 O 1 px Ryd( 3p) 0.00091 0.89051 7 O 1 py Val( 2p) 1.45358 -0.25541 8 O 1 py Ryd( 3p) 0.00254 1.05138 9 O 1 pz Val( 2p) 1.70035 -0.28466 10 O 1 pz Ryd( 3p) 0.00039 0.96321 11 O 1 dxy Ryd( 3d) 0.00000 1.74641 12 O 1 dxz Ryd( 3d) 0.00251 1.77703 13 O 1 dyz Ryd( 3d) 0.00360 2.46104 14 O 1 dx2y2 Ryd( 3d) 0.00130 2.09399 15 O 1 dz2 Ryd( 3d) 0.00273 1.73826 16 H 2 s Val( 1s) 0.53101 0.14722 17 H 2 s Ryd( 2s) 0.00162 0.59404 18 H 3 s Val( 1s) 0.53101 0.14722 19 H 3 s Ryd( 2s) 0.00162 0.59404 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- O 1 -0.93474 2.00000 6.91833 0.01641 8.93474 H 2 0.46737 0.00000 0.53101 0.00162 0.53263 H 3 0.46737 0.00000 0.53101 0.00162 0.53263 ==================================================================== * Total * 0.00000 2.00000 7.98035 0.01965 10.00000 Natural Population --------------------------------------------------------- Core 2.00000 ( 99.9999% of 2) Valence 7.98035 ( 99.7543% of 8) Natural Minimal Basis 9.98035 ( 99.8035% of 10) Natural Rydberg Basis 0.01965 ( 0.1965% of 10) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2s( 1.77)2p( 5.15)3d( 0.01) H 2 1s( 0.53) H 3 1s( 0.53) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 9.99665 0.00335 1 2 0 2 0 0 2 2 1.47 9.25130 0.74870 1 1 0 3 0 2 3 2 1.45 8.93473 1.06527 1 0 0 4 0 2 4 2 1.90 9.99665 0.00335 1 2 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 7.99665 ( 99.958% of 8) ================== ============================= Total Lewis 9.99665 ( 99.967% of 10) ----------------------------------------------------- Valence non-Lewis 0.00010 ( 0.001% of 10) Rydberg non-Lewis 0.00325 ( 0.032% of 10) ================== ============================= Total non-Lewis 0.00335 ( 0.033% of 10) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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 2. (2.00000) LP ( 1) O 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0354 0.0000 0.0000 0.0000 3. (1.99776) LP ( 2) O 1 s( 56.09%)p 0.78( 43.83%)d 0.00( 0.08%) 0.0000 0.7486 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.6619 -0.0139 0.0000 0.0000 0.0000 -0.0092 -0.0258 4. (1.99945) BD ( 1) O 1- H 2 ( 73.44%) 0.8570* O 1 s( 21.99%)p 3.54( 77.80%)d 0.01( 0.21%) 0.0000 0.4684 -0.0228 0.0000 0.0000 0.0000 0.7056 0.0295 -0.5284 -0.0002 0.0000 0.0000 -0.0351 -0.0196 0.0218 ( 26.56%) 0.5153* H 2 s(100.00%) 1.0000 -0.0006 5. (1.99945) BD ( 1) O 1- H 3 ( 73.44%) 0.8570* O 1 s( 21.99%)p 3.54( 77.80%)d 0.01( 0.21%) 0.0000 0.4684 -0.0228 0.0000 0.0000 0.0000 -0.7056 -0.0295 -0.5284 -0.0002 0.0000 0.0000 0.0351 -0.0196 0.0218 ( 26.56%) 0.5153* H 3 s(100.00%) 1.0000 -0.0006 ---------------- non-Lewis ---------------------------------------------------- 6. (0.00005) BD*( 1) O 1- H 2 ( 26.56%) 0.5153* O 1 s( 21.99%)p 3.54( 77.80%)d 0.01( 0.21%) ( 73.44%) -0.8570* H 2 s(100.00%) 7. (0.00005) BD*( 1) O 1- H 3 ( 26.56%) 0.5153* O 1 s( 21.99%)p 3.54( 77.80%)d 0.01( 0.21%) ( 73.44%) -0.8570* H 3 s(100.00%) 8. (0.00000) RY ( 1) O 1 s( 99.85%)p 0.00( 0.15%)d 0.00( 0.00%) 9. (0.00000) RY ( 2) O 1 s(100.00%) 10. (0.00000) RY ( 3) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY ( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY ( 5) O 1 s( 0.01%)p99.99( 99.80%)d17.00( 0.19%) 13. (0.00000) RY ( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY ( 7) O 1 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 15. (0.00000) RY ( 8) O 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 16. (0.00000) RY ( 9) O 1 s( 0.06%)p 0.38( 0.02%)d99.99( 99.91%) 17. (0.00000) RY (10) O 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 18. (0.00162) RY ( 1) H 2 s(100.00%) 0.0006 1.0000 19. (0.00162) RY ( 1) H 3 s(100.00%) 0.0006 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 2. LP ( 1) O 1 -- -- 90.5 180.0 -- -- -- -- 3. LP ( 2) O 1 -- -- 0.0 0.0 -- -- -- -- 4. BD ( 1) O 1- H 2 128.2 90.0 127.1 90.0 1.1 -- -- -- 5. BD ( 1) O 1- H 3 128.2 270.0 127.1 270.0 1.1 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 3. LP ( 2) O 1 18. RY ( 1) H 2 1.01 1.14 0.030 3. LP ( 2) O 1 19. RY ( 1) H 3 1.01 1.14 0.030 4. BD ( 1) O 1- H 2 19. RY ( 1) H 3 0.52 1.27 0.023 5. BD ( 1) O 1- H 3 18. RY ( 1) H 2 0.52 1.27 0.023 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (H2O) ------ Lewis -------------------------------------- 1. CR ( 1) O 1 2.00000 -19.13816 2. LP ( 1) O 1 2.00000 -0.29117 3. LP ( 2) O 1 1.99776 -0.54165 18(v),19(v) 4. BD ( 1) O 1- H 2 1.99945 -0.67162 19(v) 5. BD ( 1) O 1- H 3 1.99945 -0.67162 18(v) ------ non-Lewis ---------------------------------- 6. BD*( 1) O 1- H 2 0.00005 0.44326 7. BD*( 1) O 1- H 3 0.00005 0.44326 8. RY ( 1) O 1 0.00000 1.22315 9. RY ( 2) O 1 0.00000 3.52985 10. RY ( 3) O 1 0.00000 0.89105 11. RY ( 4) O 1 0.00000 1.05172 12. RY ( 5) O 1 0.00000 0.96491 13. RY ( 6) O 1 0.00000 1.74641 14. RY ( 7) O 1 0.00000 1.77960 15. RY ( 8) O 1 0.00000 2.45850 16. RY ( 9) O 1 0.00000 2.09079 17. RY (10) O 1 0.00000 1.74106 18. RY ( 1) H 2 0.00162 0.59367 19. RY ( 1) H 3 0.00162 0.59367 ------------------------------- Total Lewis 9.99665 ( 99.9665%) Valence non-Lewis 0.00010 ( 0.0010%) Rydberg non-Lewis 0.00325 ( 0.0325%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 2 END BOND S 1 2 S 1 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 571473 words of 99986849 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.00335, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00335 0.00076 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. O 2 1 1 2. H 1 0 0 3. H 1 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. O t 2.0000 1.0000 1.0000 c --- 0.5311 0.5311 i --- 0.4689 0.4689 2. H t 1.0000 0.0000 0.0000 c 0.5311 --- 0.0000 i 0.4689 --- 0.0000 3. H t 1.0000 0.0000 0.0000 c 0.5311 0.0000 --- i 0.4689 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. O 2.0000 1.0622 0.9378 2. H 1.0000 0.5311 0.4689 3. H 1.0000 0.5311 0.4689 $NRTSTR STR ! Wgt =100.00% LONE 1 2 END BOND S 1 2 S 1 3 END END $END Maximum scratch memory used by NBO was 717427 words Maximum scratch memory used by G09NBO was 10045 words Read Unf file /scratch/webmo-13362/30863/Gau-10373.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title H2O water NAtoms= 3 NBasis= 19 NBsUse= 19 ICharg= 0 Multip= 1 NE= 10 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 3 LenBuf= 4000 N= 3 0 0 0 0 Recovered energy= -76.4089532558 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-31G(d)\H2O1\BESSELMAN\14-Oct-2016\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\H 2O water\\0,1\O\H,1,0.968933478\H,1,0.968933478,2,103.6723084\\Version =EM64L-G09RevD.01\State=1-A1\HF=-76.4089533\RMSD=6.206e-09\Dipole=0.64 8088,0.,0.5093331\Quadrupole=0.3622909,-1.0242131,0.6619222,0.,-0.6158 618,0.\PG=C02V [C2(O1),SGV(H2)]\\@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 14 12:39:47 2016.