Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385433/Gau-58087.inp" -scrdir="/scratch/webmo-1704971/385433/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 58090. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 5-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --- H2O --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 0.96319 B2 0.96319 A1 105.24328 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 0.963191 3 1 0 0.929304 0.000000 -0.253240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.963191 0.000000 3 H 0.963191 1.530788 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 0.116946 2 1 0 -0.000000 0.765394 -0.467784 3 1 0 -0.000000 -0.765394 -0.467784 --------------------------------------------------------------------- Rotational constants (GHZ): 825.7274297 427.9883558 281.8834453 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1360895029 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= 39 RedAO= T EigKep= 3.05D-03 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=14136986. 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) = -76.4595268810 A.U. after 10 cycles NFock= 10 Conv=0.83D-09 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13301 -1.02119 -0.54212 -0.39772 -0.32254 Alpha virt. eigenvalues -- 0.01993 0.09574 0.15088 0.15147 0.17418 Alpha virt. eigenvalues -- 0.20429 0.47110 0.48642 0.92221 0.93937 Alpha virt. eigenvalues -- 0.99119 1.13537 1.14062 1.27120 1.27369 Alpha virt. eigenvalues -- 1.64395 1.68584 1.70591 2.03848 2.03905 Alpha virt. eigenvalues -- 2.30756 2.39376 2.49866 2.84177 2.96391 Alpha virt. eigenvalues -- 4.92276 5.35376 5.83529 6.76517 6.78959 Alpha virt. eigenvalues -- 6.85786 6.91311 7.08932 49.83793 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -19.13301 -1.02119 -0.54212 -0.39772 -0.32254 1 1 O 1S 0.55132 -0.11643 0.00000 -0.04345 0.00000 2 2S 0.46981 -0.18635 0.00000 -0.07094 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.29828 4 2PY 0.00000 0.00000 0.24245 0.00000 0.00000 5 2PZ -0.00124 -0.05304 0.00000 0.26217 0.00000 6 3S 0.01265 0.54256 0.00000 0.21603 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.43227 8 3PY 0.00000 0.00000 0.34593 0.00000 0.00000 9 3PZ -0.00042 -0.07996 0.00000 0.37243 0.00000 10 4S -0.00407 0.35852 0.00000 0.31891 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.39949 12 4PY 0.00000 0.00000 0.21426 0.00000 0.00000 13 4PZ -0.00051 -0.03012 0.00000 0.29167 0.00000 14 5S 0.00400 -0.00170 0.00000 0.03510 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.11473 16 5PY 0.00000 0.00000 0.01415 0.00000 0.00000 17 5PZ -0.00058 0.00018 0.00000 0.07660 0.00000 18 6D 0 0.00002 0.00126 0.00000 -0.00461 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00437 20 6D-1 0.00000 0.00000 -0.01159 0.00000 0.00000 21 6D+2 -0.00014 -0.00434 0.00000 0.00258 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00001 0.00387 0.00000 -0.02364 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.02442 25 7D-1 0.00000 0.00000 -0.01874 0.00000 0.00000 26 7D+2 -0.00039 -0.00543 0.00000 -0.00462 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S -0.00017 0.09887 0.15254 -0.08849 0.00000 29 2S -0.00052 0.07931 0.19460 -0.14008 0.00000 30 3S -0.00139 0.00474 0.05994 -0.03415 0.00000 31 4PX 0.00000 0.00000 0.00000 0.00000 0.02979 32 4PY 0.00089 -0.02270 -0.01453 0.02401 0.00000 33 4PZ -0.00071 0.01367 0.02359 0.00840 0.00000 34 3 H 1S -0.00017 0.09887 -0.15254 -0.08849 0.00000 35 2S -0.00052 0.07931 -0.19460 -0.14008 0.00000 36 3S -0.00139 0.00474 -0.05994 -0.03415 0.00000 37 4PX 0.00000 0.00000 0.00000 0.00000 0.02979 38 4PY -0.00089 0.02270 -0.01453 -0.02401 0.00000 39 4PZ -0.00071 0.01367 -0.02359 0.00840 0.00000 6 7 8 9 10 (A1)--V (B2)--V (A1)--V (B1)--V (B2)--V Eigenvalues -- 0.01993 0.09574 0.15088 0.15147 0.17418 1 1 O 1S 0.04179 0.00000 0.01836 0.00000 0.00000 2 2S 0.06745 0.00000 0.03008 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.13986 0.00000 4 2PY 0.00000 -0.16774 0.00000 0.00000 0.00935 5 2PZ 0.10291 0.00000 -0.10678 0.00000 0.00000 6 3S -0.18790 0.00000 -0.10358 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.14747 0.00000 8 3PY 0.00000 -0.20812 0.00000 0.00000 0.01199 9 3PZ 0.15084 0.00000 -0.11313 0.00000 0.00000 10 4S -0.71989 0.00000 -0.12415 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.52163 0.00000 12 4PY 0.00000 -0.49969 0.00000 0.00000 -0.25237 13 4PZ 0.20276 0.00000 -0.51443 0.00000 0.00000 14 5S -0.63811 0.00000 -1.68827 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 1.23995 0.00000 16 5PY 0.00000 -0.21827 0.00000 0.00000 2.87195 17 5PZ 0.23047 0.00000 1.87860 0.00000 0.00000 18 6D 0 -0.00202 0.00000 0.00091 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00167 0.00000 20 6D-1 0.00000 -0.00155 0.00000 0.00000 0.00430 21 6D+2 -0.00057 0.00000 -0.00064 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00589 0.00000 0.01526 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.01088 0.00000 25 7D-1 0.00000 -0.00134 0.00000 0.00000 0.08276 26 7D+2 -0.01016 0.00000 -0.02211 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.05087 0.04632 0.02121 0.00000 -0.06295 29 2S 0.00681 0.03772 -0.09678 0.00000 0.08606 30 3S 1.11810 1.59063 1.27095 0.00000 -2.84644 31 4PX 0.00000 0.00000 0.00000 0.01480 0.00000 32 4PY 0.02352 0.01698 0.02768 0.00000 -0.02492 33 4PZ -0.00993 -0.01927 0.00617 0.00000 0.04870 34 3 H 1S 0.05087 -0.04632 0.02121 0.00000 0.06295 35 2S 0.00681 -0.03772 -0.09678 0.00000 -0.08606 36 3S 1.11810 -1.59063 1.27095 0.00000 2.84644 37 4PX 0.00000 0.00000 0.00000 0.01480 0.00000 38 4PY -0.02352 0.01698 -0.02768 0.00000 -0.02492 39 4PZ -0.00993 0.01927 0.00617 0.00000 -0.04870 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 0.20429 0.47110 0.48642 0.92221 0.93937 1 1 O 1S 0.00685 0.00000 0.04731 0.00000 -0.00486 2 2S 0.00939 0.00000 0.08132 0.00000 -0.01300 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.16798 0.00000 -0.23441 0.00000 5 2PZ -0.05761 0.00000 0.12542 0.00000 -0.23946 6 3S 0.02962 0.00000 -0.27556 0.00000 0.27104 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.32441 0.00000 -0.58920 0.00000 9 3PZ -0.04040 0.00000 0.25112 0.00000 -0.63665 10 4S -0.72748 0.00000 -1.29040 0.00000 -1.81905 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 1.03325 0.00000 2.58195 0.00000 13 4PZ -0.12566 0.00000 0.79571 0.00000 2.13160 14 5S 8.55310 0.00000 5.20004 0.00000 2.27932 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 -2.01572 0.00000 -1.50174 0.00000 17 5PZ -2.53377 0.00000 -1.66429 0.00000 -1.42146 18 6D 0 0.00059 0.00000 -0.00036 0.00000 0.00491 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.02324 0.00000 0.03412 0.00000 21 6D+2 0.00570 0.00000 -0.01618 0.00000 -0.01827 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00272 0.00000 -0.03078 0.00000 -0.13518 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 -0.06920 0.00000 -0.22345 0.00000 26 7D+2 0.05130 0.00000 0.03049 0.00000 0.05466 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S -0.05346 -0.12303 0.10710 -0.06469 0.04010 29 2S 0.06454 -1.64998 1.79343 -1.19552 1.16730 30 3S -4.56584 3.33089 -3.66125 1.10274 -1.38489 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PY -0.04780 0.04597 -0.01984 0.26509 -0.12465 33 4PZ 0.01767 -0.01228 0.02641 -0.16454 0.25622 34 3 H 1S -0.05346 0.12303 0.10710 0.06469 0.04010 35 2S 0.06454 1.64998 1.79343 1.19552 1.16730 36 3S -4.56584 -3.33089 -3.66125 -1.10274 -1.38489 37 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PY 0.04780 0.04597 0.01984 0.26509 0.12465 39 4PZ 0.01767 0.01228 0.02641 0.16454 0.25622 16 17 18 19 20 (B1)--V (A1)--V (A2)--V (B1)--V (A1)--V Eigenvalues -- 0.99119 1.13537 1.14062 1.27120 1.27369 1 1 O 1S 0.00000 0.02613 0.00000 0.00000 0.10159 2 2S 0.00000 0.05004 0.00000 0.00000 0.20304 3 2PX -0.27067 0.00000 0.00000 0.00127 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.06234 0.00000 0.00000 -0.05373 6 3S 0.00000 -0.29201 0.00000 0.00000 -1.66357 7 3PX -0.84017 0.00000 0.00000 -0.08650 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.25295 0.00000 0.00000 -0.27156 10 4S 0.00000 -0.20995 0.00000 0.00000 3.88573 11 4PX 1.58120 0.00000 0.00000 0.57536 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 1.29436 0.00000 0.00000 -0.67537 14 5S 0.00000 -0.10628 0.00000 0.00000 -3.78910 15 5PX -0.78287 0.00000 0.00000 -0.14471 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 -0.34810 0.00000 0.00000 0.84925 18 6D 0 0.00000 0.02056 0.00000 0.00000 -0.00430 19 6D+1 0.00678 0.00000 0.00000 0.01279 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00680 0.00000 0.00000 0.01612 22 6D-2 0.00000 0.00000 0.01658 0.00000 0.00000 23 7D 0 0.00000 0.39877 0.00000 0.00000 -0.20034 24 7D+1 -0.07122 0.00000 0.00000 0.61657 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.11203 0.00000 0.00000 0.05567 27 7D-2 0.00000 0.00000 0.47060 0.00000 0.00000 28 2 H 1S 0.00000 -0.03980 0.00000 0.00000 -0.06126 29 2S 0.00000 0.68451 0.00000 0.00000 -1.26574 30 3S 0.00000 -0.20437 0.00000 0.00000 1.78781 31 4PX 0.04516 0.00000 0.46917 -0.42953 0.00000 32 4PY 0.00000 -0.31914 0.00000 0.00000 0.30162 33 4PZ 0.00000 -0.32036 0.00000 0.00000 -0.09886 34 3 H 1S 0.00000 -0.03980 0.00000 0.00000 -0.06126 35 2S 0.00000 0.68451 0.00000 0.00000 -1.26574 36 3S 0.00000 -0.20437 0.00000 0.00000 1.78781 37 4PX 0.04516 0.00000 -0.46917 -0.42953 0.00000 38 4PY 0.00000 0.31914 0.00000 0.00000 -0.30162 39 4PZ 0.00000 -0.32036 0.00000 0.00000 -0.09886 21 22 23 24 25 (B2)--V (A1)--V (B2)--V (B1)--V (A2)--V Eigenvalues -- 1.64395 1.68584 1.70591 2.03848 2.03905 1 1 O 1S 0.00000 0.04795 0.00000 0.00000 0.00000 2 2S 0.00000 0.09629 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.01761 0.00000 4 2PY -0.06434 0.00000 0.11125 0.00000 0.00000 5 2PZ 0.00000 0.07002 0.00000 0.00000 0.00000 6 3S 0.00000 -0.87639 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.02095 0.00000 8 3PY -0.06372 0.00000 0.04146 0.00000 0.00000 9 3PZ 0.00000 0.04237 0.00000 0.00000 0.00000 10 4S 0.00000 2.99022 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.71895 0.00000 12 4PY 1.79046 0.00000 -0.87822 0.00000 0.00000 13 4PZ 0.00000 -1.38385 0.00000 0.00000 0.00000 14 5S 0.00000 -2.63879 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.11484 0.00000 16 5PY -0.86837 0.00000 0.75053 0.00000 0.00000 17 5PZ 0.00000 0.79820 0.00000 0.00000 0.00000 18 6D 0 0.00000 -0.00124 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00017 0.00000 20 6D-1 -0.00625 0.00000 0.00627 0.00000 0.00000 21 6D+2 0.00000 -0.00498 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00052 23 7D 0 0.00000 0.25958 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.95906 0.00000 25 7D-1 -0.56200 0.00000 0.95093 0.00000 0.00000 26 7D+2 0.00000 -1.02683 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 1.11596 28 2 H 1S 0.23594 0.29612 -0.34653 0.00000 0.00000 29 2S -1.73745 -2.25732 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0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00000 -0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00000 -0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 28 2 H 1S -0.00022 -0.00031 0.00000 0.00442 0.00259 29 2S -0.00046 -0.00072 0.00000 0.00745 0.00494 30 3S 0.00002 0.00011 0.00000 0.00069 0.00033 31 4PX -0.00000 -0.00000 0.00129 -0.00000 0.00000 32 4PY -0.00032 -0.00048 -0.00000 0.00078 0.00209 33 4PZ -0.00028 -0.00044 0.00000 0.00160 -0.00010 34 3 H 1S -0.00022 -0.00031 0.00000 0.00442 0.00259 35 2S -0.00046 -0.00072 0.00000 0.00745 0.00494 36 3S 0.00002 0.00011 0.00000 0.00069 0.00033 37 4PX 0.00000 0.00000 0.00129 0.00000 0.00000 38 4PY -0.00032 -0.00048 -0.00000 0.00078 0.00209 39 4PZ -0.00028 -0.00044 0.00000 0.00160 -0.00010 6 7 8 9 10 6 3S 0.68241 7 3PX 0.00000 0.37371 8 3PY 0.00000 0.00000 0.23934 9 3PZ 0.00000 0.00000 0.00000 0.29020 10 4S 0.39732 0.00000 0.00000 0.00000 0.46051 11 4PX 0.00000 0.21588 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.09266 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.13881 0.00000 14 5S 0.00561 0.00000 0.00000 0.00000 0.01698 15 5PX 0.00000 0.02315 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00229 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.01331 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.01144 0.00000 0.02780 0.01644 0.00451 29 2S 0.00956 0.00000 0.03674 0.02440 -0.01998 30 3S -0.00335 0.00000 0.00403 0.00195 -0.01240 31 4PX 0.00000 0.00654 0.00000 0.00000 0.00000 32 4PY 0.00498 0.00000 0.00183 0.00717 0.00027 33 4PZ 0.00493 0.00000 0.00544 -0.00000 0.00319 34 3 H 1S 0.01144 0.00000 0.02780 0.01644 0.00451 35 2S 0.00956 0.00000 0.03674 0.02440 -0.01998 36 3S -0.00335 0.00000 0.00403 0.00195 -0.01240 37 4PX 0.00000 0.00654 0.00000 0.00000 0.00000 38 4PY 0.00498 -0.00000 0.00183 0.00717 0.00027 39 4PZ 0.00493 0.00000 0.00544 -0.00000 0.00319 11 12 13 14 15 11 4PX 0.31918 12 4PY 0.00000 0.09181 13 4PZ 0.00000 0.00000 0.17196 14 5S 0.00000 0.00000 0.00000 0.00250 15 5PX 0.06365 0.00000 0.00000 0.00000 0.02633 16 5PY 0.00000 0.00421 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.03102 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.00000 0.02475 0.01665 -0.00166 0.00000 29 2S 0.00000 0.04205 0.03332 -0.00589 0.00000 30 3S 0.00000 0.00727 0.00437 -0.00206 0.00000 31 4PX 0.00895 0.00000 0.00000 -0.00000 0.00150 32 4PY 0.00000 -0.00047 0.00352 -0.00016 0.00000 33 4PZ 0.00000 0.00232 0.00082 0.00004 -0.00000 34 3 H 1S 0.00000 0.02475 0.01665 -0.00166 0.00000 35 2S 0.00000 0.04205 0.03332 -0.00589 0.00000 36 3S 0.00000 0.00727 0.00437 -0.00206 0.00000 37 4PX 0.00895 0.00000 0.00000 0.00000 0.00150 38 4PY -0.00000 -0.00047 0.00352 -0.00016 0.00000 39 4PZ 0.00000 0.00232 0.00082 0.00004 -0.00000 16 17 18 19 20 16 5PY 0.00040 17 5PZ 0.00000 0.01174 18 6D 0 0.00000 0.00000 0.00005 19 6D+1 0.00000 0.00000 0.00000 0.00004 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00027 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00010 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00010 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00020 26 7D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 28 2 H 1S 0.00086 0.00206 0.00001 0.00000 0.00031 29 2S 0.00214 0.00637 0.00000 0.00000 0.00018 30 3S 0.00067 0.00157 0.00000 0.00000 0.00001 31 4PX 0.00000 0.00000 0.00000 0.00002 0.00000 32 4PY -0.00006 0.00020 0.00002 0.00000 0.00004 33 4PZ 0.00004 0.00023 0.00000 0.00000 0.00002 34 3 H 1S 0.00086 0.00206 0.00001 0.00000 0.00031 35 2S 0.00214 0.00637 0.00000 0.00000 0.00018 36 3S 0.00067 0.00157 0.00000 0.00000 0.00001 37 4PX 0.00000 0.00000 0.00000 0.00002 0.00000 38 4PY -0.00006 0.00020 0.00002 0.00000 0.00004 39 4PZ 0.00004 0.00023 0.00000 -0.00000 0.00002 21 22 23 24 25 21 6D+2 0.00005 22 6D-2 -0.00000 0.00000 23 7D 0 -0.00000 0.00000 0.00115 24 7D+1 0.00000 0.00000 0.00000 0.00119 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00070 26 7D+2 0.00001 -0.00000 -0.00000 0.00000 0.00000 27 7D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.00008 -0.00000 0.00012 0.00000 0.00225 29 2S 0.00004 -0.00000 0.00010 0.00000 0.00152 30 3S 0.00000 -0.00000 0.00000 0.00000 0.00007 31 4PX 0.00000 0.00000 0.00000 0.00044 0.00000 32 4PY 0.00001 -0.00000 0.00033 0.00000 0.00007 33 4PZ 0.00001 0.00000 0.00009 0.00000 -0.00005 34 3 H 1S 0.00008 0.00000 0.00012 0.00000 0.00225 35 2S 0.00004 0.00000 0.00010 0.00000 0.00152 36 3S 0.00000 0.00000 0.00000 0.00000 0.00007 37 4PX 0.00000 -0.00000 0.00000 0.00044 0.00000 38 4PY 0.00001 0.00000 0.00033 0.00000 0.00007 39 4PZ 0.00001 -0.00000 0.00009 0.00000 -0.00005 26 27 28 29 30 26 7D+2 0.00010 27 7D-2 0.00000 0.00000 28 2 H 1S 0.00007 -0.00000 0.08175 29 2S -0.00006 -0.00000 0.07053 0.12757 30 3S -0.00001 -0.00000 0.00944 0.02655 0.00957 31 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 32 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00005 0.00000 0.00000 0.00000 0.00000 34 3 H 1S 0.00007 0.00000 -0.00007 -0.00154 -0.00191 35 2S -0.00006 0.00000 -0.00154 -0.00612 -0.00534 36 3S -0.00001 0.00000 -0.00191 -0.00534 -0.00313 37 4PX -0.00000 -0.00000 0.00000 0.00000 0.00000 38 4PY -0.00000 0.00000 0.00025 0.00093 0.00002 39 4PZ 0.00005 -0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PX 0.00177 32 4PY 0.00000 0.00261 33 4PZ 0.00000 0.00000 0.00163 34 3 H 1S 0.00000 0.00025 -0.00000 0.08175 35 2S 0.00000 0.00093 -0.00000 0.07053 0.12757 36 3S 0.00000 0.00002 -0.00000 0.00944 0.02655 37 4PX 0.00008 -0.00000 0.00000 0.00000 0.00000 38 4PY -0.00000 0.00040 -0.00000 0.00000 0.00000 39 4PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 36 37 38 39 36 3S 0.00957 37 4PX 0.00000 0.00177 38 4PY 0.00000 0.00000 0.00261 39 4PZ 0.00000 0.00000 -0.00000 0.00163 Gross orbital populations: 1 1 1 O 1S 1.08388 2 2S 0.90937 3 2PX 0.38920 4 2PY 0.27095 5 2PZ 0.32057 6 3S 1.00550 7 3PX 0.78364 8 3PY 0.58861 9 3PZ 0.66692 10 4S 0.77659 11 4PX 0.66362 12 4PY 0.36099 13 4PZ 0.48994 14 5S 0.00570 15 5PX 0.12001 16 5PY 0.01457 17 5PZ 0.07918 18 6D 0 0.00021 19 6D+1 0.00017 20 6D-1 0.00158 21 6D+2 0.00032 22 6D-2 0.00000 23 7D 0 0.00255 24 7D+1 0.00216 25 7D-1 0.00862 26 7D+2 0.00021 27 7D-2 0.00000 28 2 H 1S 0.27061 29 2S 0.35427 30 3S 0.03848 31 4PX 0.02060 32 4PY 0.02400 33 4PZ 0.01950 34 3 H 1S 0.27061 35 2S 0.35427 36 3S 0.03848 37 4PX 0.02060 38 4PY 0.02400 39 4PZ 0.01950 Condensed to atoms (all electrons): 1 2 3 1 O 7.917930 0.313569 0.313569 2 H 0.313569 0.437926 -0.024029 3 H 0.313569 -0.024029 0.437926 Mulliken charges: 1 1 O -0.545068 2 H 0.272534 3 H 0.272534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 20.0742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.0816 Tot= 2.0816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8352 YY= -4.4166 ZZ= -6.4934 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5868 YY= 1.8318 ZZ= -0.2449 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4551 XYY= -0.0000 XXY= 0.0000 XXZ= -0.4157 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3797 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.7041 YYYY= -6.5443 ZZZZ= -8.0295 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -2.6766 XXZZ= -2.6767 YYZZ= -2.1019 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 9.136089502885D+00 E-N=-1.991571245768D+02 KE= 7.621996988595D+01 Symmetry A1 KE= 6.801940821431D+01 Symmetry A2 KE= 2.553807517652D-34 Symmetry B1 KE= 4.531709630115D+00 Symmetry B2 KE= 3.668852041530D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.133007 29.132407 2 (A1)--O -1.021189 2.651859 3 (B2)--O -0.542121 1.834426 4 (A1)--O -0.397721 2.225438 5 (B1)--O -0.322545 2.265855 6 (A1)--V 0.019928 0.826480 7 (B2)--V 0.095745 0.894430 8 (A1)--V 0.150882 0.526894 9 (B1)--V 0.151468 0.622280 10 (B2)--V 0.174177 0.328914 11 (A1)--V 0.204295 0.430027 12 (B2)--V 0.471104 1.627401 13 (A1)--V 0.486423 1.808612 14 (B2)--V 0.922205 2.253222 15 (A1)--V 0.939371 2.433198 16 (B1)--V 0.991190 2.780383 17 (A1)--V 1.135373 2.000884 18 (A2)--V 1.140618 1.935159 19 (B1)--V 1.271199 2.018236 20 (A1)--V 1.273694 3.651175 21 (B2)--V 1.643952 2.442471 22 (A1)--V 1.685842 3.032861 23 (B2)--V 1.705913 2.771158 24 (B1)--V 2.038481 2.755410 25 (A2)--V 2.039045 2.787483 26 (A1)--V 2.307564 3.624657 27 (A1)--V 2.393760 3.420853 28 (B2)--V 2.498662 3.575430 29 (A1)--V 2.841766 4.678374 30 (B2)--V 2.963906 5.251569 31 (B1)--V 4.922760 11.740532 32 (A1)--V 5.353764 11.931491 33 (B2)--V 5.835289 12.244017 34 (B1)--V 6.765171 10.183524 35 (A2)--V 6.789591 10.217357 36 (A1)--V 6.857861 10.275536 37 (A1)--V 6.913112 10.339746 38 (B2)--V 7.089319 10.563581 39 (A1)--V 49.837931 123.730347 Total kinetic energy from orbitals= 7.621996988595D+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: H2O Storage needed: 4839 in NPA, 6237 in NBO (********** available) GSVD: LWork= -153 too small for GESVD, short by 3258 words or 3258 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99983 -18.91798 2 O 1 S Val( 2S) 1.74879 -0.96010 3 O 1 S Ryd( 4S) 0.00119 1.35776 4 O 1 S Ryd( 3S) 0.00000 0.61370 5 O 1 S Ryd( 5S) 0.00000 49.26502 6 O 1 px Val( 2p) 1.99239 -0.31710 7 O 1 px Ryd( 3p) 0.00191 0.51423 8 O 1 px Ryd( 4p) 0.00001 1.69183 9 O 1 px Ryd( 5p) 0.00000 3.86512 10 O 1 py Val( 2p) 1.45231 -0.27986 11 O 1 py Ryd( 3p) 0.00395 0.58782 12 O 1 py Ryd( 4p) 0.00000 1.93733 13 O 1 py Ryd( 5p) 0.00000 4.14657 14 O 1 pz Val( 2p) 1.71276 -0.30359 15 O 1 pz Ryd( 3p) 0.00043 0.55865 16 O 1 pz Ryd( 4p) 0.00018 1.85260 17 O 1 pz Ryd( 5p) 0.00000 3.98300 18 O 1 dxy Ryd( 3d) 0.00000 1.72560 19 O 1 dxy Ryd( 4d) 0.00000 6.70852 20 O 1 dxz Ryd( 3d) 0.00248 1.67981 21 O 1 dxz Ryd( 4d) 0.00002 6.67465 22 O 1 dyz Ryd( 3d) 0.00128 2.56194 23 O 1 dyz Ryd( 4d) 0.00018 7.04449 24 O 1 dx2y2 Ryd( 3d) 0.00083 2.01416 25 O 1 dx2y2 Ryd( 4d) 0.00001 6.81893 26 O 1 dz2 Ryd( 3d) 0.00258 1.83544 27 O 1 dz2 Ryd( 4d) 0.00002 6.79109 28 H 2 S Val( 1S) 0.53513 0.11354 29 H 2 S Ryd( 3S) 0.00063 1.33310 30 H 2 S Ryd( 2S) 0.00014 1.10422 31 H 2 px Ryd( 2p) 0.00159 1.62216 32 H 2 py Ryd( 2p) 0.00070 2.34033 33 H 2 pz Ryd( 2p) 0.00121 2.00923 34 H 3 S Val( 1S) 0.53513 0.11354 35 H 3 S Ryd( 3S) 0.00063 1.33310 36 H 3 S Ryd( 2S) 0.00014 1.10422 37 H 3 px Ryd( 2p) 0.00159 1.62216 38 H 3 py Ryd( 2p) 0.00070 2.34033 39 H 3 pz Ryd( 2p) 0.00121 2.00923 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 -0.92116 1.99983 6.90625 0.01507 8.92116 H 2 0.46058 0.00000 0.53513 0.00429 0.53942 H 3 0.46058 0.00000 0.53513 0.00429 0.53942 ======================================================================= * Total * 0.00000 1.99983 7.97652 0.02365 10.00000 Natural Population -------------------------------------------------------- Core 1.99983 ( 99.9917% of 2) Valence 7.97652 ( 99.7065% of 8) Natural Minimal Basis 9.97635 ( 99.7635% of 10) Natural Rydberg Basis 0.02365 ( 0.2365% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.75)2p( 5.16)3p( 0.01)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 9.99278 0.00722 1 2 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99983 ( 99.992% of 2) Valence Lewis 7.99295 ( 99.912% of 8) ================== ============================ Total Lewis 9.99278 ( 99.928% of 10) ----------------------------------------------------- Valence non-Lewis 0.00004 ( 0.000% of 10) Rydberg non-Lewis 0.00717 ( 0.072% of 10) ================== ============================ Total non-Lewis 0.00722 ( 0.072% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99934) BD ( 1) O 1 - H 2 ( 73.20%) 0.8556* O 1 s( 23.43%)p 3.26( 76.46%)d 0.00( 0.11%) -0.0000 0.4838 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7058 -0.0368 0.0013 0.0002 -0.5148 0.0034 0.0054 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0209 -0.0079 -0.0148 -0.0006 0.0204 -0.0018 ( 26.80%) 0.5177* H 2 s( 99.87%)p 0.00( 0.13%) 0.9993 -0.0002 -0.0001 0.0000 -0.0314 0.0181 2. (1.99934) BD ( 1) O 1 - H 3 ( 73.20%) 0.8556* O 1 s( 23.43%)p 3.26( 76.46%)d 0.00( 0.11%) 0.0000 -0.4838 -0.0157 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7058 -0.0368 0.0013 0.0002 0.5148 -0.0034 -0.0054 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0209 -0.0079 0.0148 0.0006 -0.0204 0.0018 ( 26.80%) 0.5177* H 3 s( 99.87%)p 0.00( 0.13%) -0.9993 0.0002 0.0001 0.0000 -0.0314 -0.0181 3. (1.99983) 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 4. (1.99746) LP ( 1) O 1 s( 53.14%)p 0.88( 46.79%)d 0.00( 0.08%) 0.0000 0.7288 -0.0153 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6838 0.0140 0.0068 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0094 0.0021 -0.0260 0.0023 5. (1.99681) LP ( 2) O 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0309 -0.0018 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0352 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) O 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) O 1 s(100.00%) 8. (0.00000) RY*( 3) O 1 s(100.00%) 9. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) O 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) O 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) O 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) O 1 s( 0.02%)p99.99( 99.98%)d 0.00( 0.00%) 16. (0.00001) RY*(11) O 1 s( 0.01%)p99.99( 99.99%)d 0.00( 0.00%) 17. (0.00000) RY*(12) O 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) O 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 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( 0.09%)d99.99( 99.91%) 23. (0.00000) RY*(18) O 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 24. (0.00001) RY*(19) O 1 s( 0.04%)p 0.17( 0.01%)d99.99( 99.95%) 25. (0.00000) RY*(20) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(21) O 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 27. (0.00000) RY*(22) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00159) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 29. (0.00141) RY*( 2) H 2 s( 18.97%)p 4.27( 81.03%) 0.0040 0.3721 -0.2262 -0.0000 -0.3517 -0.8286 30. (0.00054) RY*( 3) H 2 s( 87.66%)p 0.14( 12.34%) -0.0073 0.8997 0.2590 0.0000 -0.0375 0.3492 31. (0.00004) RY*( 4) H 2 s( 87.83%)p 0.14( 12.17%) 32. (0.00000) RY*( 5) H 2 s( 5.67%)p16.64( 94.33%) 33. (0.00159) RY*( 1) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 34. (0.00141) RY*( 2) H 3 s( 18.97%)p 4.27( 81.03%) 0.0040 0.3721 -0.2262 -0.0000 0.3517 -0.8286 35. (0.00054) RY*( 3) H 3 s( 87.66%)p 0.14( 12.34%) -0.0073 0.8997 0.2590 0.0000 0.0375 0.3492 36. (0.00004) RY*( 4) H 3 s( 87.83%)p 0.14( 12.17%) 37. (0.00000) RY*( 5) H 3 s( 5.67%)p16.64( 94.33%) 38. (0.00002) BD*( 1) O 1 - H 2 ( 26.80%) 0.5177* O 1 s( 23.43%)p 3.26( 76.46%)d 0.00( 0.11%) ( 73.20%) -0.8556* H 2 s( 99.87%)p 0.00( 0.13%) 39. (0.00002) BD*( 1) O 1 - H 3 ( 26.80%) 0.5177* O 1 s( 23.43%)p 3.26( 76.46%)d 0.00( 0.11%) ( 73.20%) -0.8556* H 3 s( 99.87%)p 0.00( 0.13%) 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 ======================================================================================== 4. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- 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 1. BD ( 1) O 1 - H 2 / 35. RY*( 3) H 3 1.01 2.54 0.045 2. BD ( 1) O 1 - H 3 / 30. RY*( 3) H 2 1.01 2.54 0.045 3. CR ( 1) O 1 / 30. RY*( 3) H 2 0.72 20.71 0.109 3. CR ( 1) O 1 / 35. RY*( 3) H 3 0.72 20.71 0.109 4. LP ( 1) O 1 / 29. RY*( 2) H 2 1.27 2.17 0.047 4. LP ( 1) O 1 / 34. RY*( 2) H 3 1.27 2.17 0.047 5. LP ( 2) O 1 / 28. RY*( 1) H 2 2.13 1.94 0.057 5. LP ( 2) O 1 / 33. RY*( 1) H 3 2.13 1.94 0.057 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2O) 1. BD ( 1) O 1 - H 2 1.99934 -0.75300 35(v) 2. BD ( 1) O 1 - H 3 1.99934 -0.75300 30(v) 3. CR ( 1) O 1 1.99983 -18.91809 30(v),35(v) 4. LP ( 1) O 1 1.99746 -0.66381 29(v),34(v) 5. LP ( 2) O 1 1.99681 -0.31930 28(v),33(v) 6. RY*( 1) O 1 0.00000 1.35466 7. RY*( 2) O 1 0.00000 0.61370 8. RY*( 3) O 1 0.00000 49.26502 9. RY*( 4) O 1 0.00000 0.51507 10. RY*( 5) O 1 0.00000 1.69187 11. RY*( 6) O 1 0.00000 3.86512 12. RY*( 7) O 1 0.00000 0.58065 13. RY*( 8) O 1 0.00000 1.93719 14. RY*( 9) O 1 0.00000 4.14656 15. RY*( 10) O 1 0.00000 0.55861 16. RY*( 11) O 1 0.00001 1.85329 17. RY*( 12) O 1 0.00000 3.98301 18. RY*( 13) O 1 0.00000 1.72560 19. RY*( 14) O 1 0.00000 6.70852 20. RY*( 15) O 1 0.00000 1.68130 21. RY*( 16) O 1 0.00000 6.67448 22. RY*( 17) O 1 0.00000 2.55910 23. RY*( 18) O 1 0.00000 7.04372 24. RY*( 19) O 1 0.00001 2.01270 25. RY*( 20) O 1 0.00000 6.81891 26. RY*( 21) O 1 0.00000 1.83703 27. RY*( 22) O 1 0.00000 6.79090 28. RY*( 1) H 2 0.00159 1.62216 29. RY*( 2) H 2 0.00141 1.50442 30. RY*( 3) H 2 0.00054 1.79193 31. RY*( 4) H 2 0.00004 0.89457 32. RY*( 5) H 2 0.00000 2.58859 33. RY*( 1) H 3 0.00159 1.62216 34. RY*( 2) H 3 0.00141 1.50442 35. RY*( 3) H 3 0.00054 1.79193 36. RY*( 4) H 3 0.00004 0.89457 37. RY*( 5) H 3 0.00000 2.58859 38. BD*( 1) O 1 - H 2 0.00002 0.44081 39. BD*( 1) O 1 - H 3 0.00002 0.44081 ------------------------------- Total Lewis 9.99278 ( 99.9278%) Valence non-Lewis 0.00004 ( 0.0004%) Rydberg non-Lewis 0.00717 ( 0.0717%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\H2O1\ESSELMAN\05-Jun-2026 \0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\H2O\\0,1\O\H ,1,0.963191128\H,1,0.963191128,2,105.2432771\\Version=ES64L-G16RevC.01 \State=1-A1\HF=-76.4595269\RMSD=8.332e-10\Dipole=0.6508004,0.,0.497185 1\Quadrupole=0.3869123,-1.1797686,0.7928563,0.,-0.744837,0.\PG=C02V [C 2(O1),SGV(H2)]\\@ The archive entry for this job was punched. When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 13:29:42 2026.