Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/53953/Gau-879.inp" -scrdir="/scratch/webmo-13362/53953/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 880. 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 7-Jan-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ----------------------------------------------------------------- #N B3LYP/6-31G(d) 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=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=2/1,7; 99/5=1,9=1/99; ----------------- H3O(+1) hydronium ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 0.98823 B2 0.98823 B3 0.98823 A1 111.94792 A2 111.94792 D1 126.64394 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 0.988233 3 1 0 0.916610 0.000000 -0.369366 4 1 0 -0.547070 -0.735451 -0.369366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.988233 0.000000 3 H 0.988233 1.638063 0.000000 4 H 0.988233 1.638063 1.638062 0.000000 Stoichiometry H3O(1+) Framework group C3V[C3(O),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.078187 2 1 0 0.000000 0.945736 -0.208499 3 1 0 -0.819031 -0.472868 -0.208499 4 1 0 0.819031 -0.472868 -0.208499 --------------------------------------------------------------------- Rotational constants (GHZ): 323.7296992 323.7296992 186.8834986 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 **** 4 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 15 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.8206217332 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 2.60D-02 NBF= 15 6 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 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) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=907256. 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) = -76.6890841763 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.59186 -1.45230 -0.93829 -0.93829 -0.74205 Alpha virt. eigenvalues -- -0.26866 -0.16805 -0.16805 0.42336 0.42336 Alpha virt. eigenvalues -- 0.47920 0.50867 0.67543 0.67543 0.88987 Alpha virt. eigenvalues -- 1.28468 1.28468 1.70191 2.10882 2.10882 Alpha virt. eigenvalues -- 3.25883 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -19.59186 -1.45230 -0.93829 -0.93829 -0.74205 1 1 O 1S 0.99272 -0.21338 0.00000 0.00000 -0.04912 2 2S 0.02612 0.49426 0.00000 0.00000 0.12369 3 2PX 0.00000 0.00000 0.55890 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.55890 0.00000 5 2PZ -0.00080 -0.08227 0.00000 0.00000 0.64921 6 3S 0.01170 0.43056 0.00000 0.00000 0.16705 7 3PX 0.00000 0.00000 0.31351 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.31351 0.00000 9 3PZ -0.00002 -0.04307 0.00000 0.00000 0.44371 10 4XX -0.00813 0.02328 0.00000 -0.01451 0.01232 11 4YY -0.00813 0.02328 0.00000 0.01451 0.01232 12 4ZZ -0.00810 -0.00009 0.00000 0.00000 -0.03154 13 4XY 0.00000 0.00000 -0.01676 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03057 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03057 0.00000 16 2 H 1S 0.00037 0.10861 0.00000 0.25528 -0.05645 17 2S -0.00110 -0.00763 0.00000 0.06097 -0.02540 18 3 H 1S 0.00037 0.10861 -0.22108 -0.12764 -0.05645 19 2S -0.00110 -0.00763 -0.05281 -0.03049 -0.02540 20 4 H 1S 0.00037 0.10861 0.22108 -0.12764 -0.05645 21 2S -0.00110 -0.00763 0.05281 -0.03049 -0.02540 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- -0.26866 -0.16805 -0.16805 0.42336 0.42336 1 1 O 1S -0.12000 0.00000 0.00000 0.00000 0.00000 2 2S 0.23857 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.44162 0.00000 0.00000 0.10539 4 2PY 0.00000 0.00000 -0.44162 -0.10539 0.00000 5 2PZ -0.17298 0.00000 0.00000 0.00000 0.00000 6 3S 1.23024 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.68027 0.00000 0.00000 0.40076 8 3PY 0.00000 0.00000 -0.68027 -0.40076 0.00000 9 3PZ -0.21725 0.00000 0.00000 0.00000 0.00000 10 4XX -0.03254 0.00000 -0.01703 -0.19936 0.00000 11 4YY -0.03254 0.00000 0.01703 0.19936 0.00000 12 4ZZ -0.02119 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.01966 0.00000 0.00000 0.23021 14 4XZ 0.00000 -0.00439 0.00000 0.00000 0.09783 15 4YZ 0.00000 0.00000 0.00439 -0.09783 0.00000 16 2 H 1S -0.14616 0.00000 0.22454 0.93565 0.00000 17 2S -0.65897 0.00000 1.29256 -0.81043 0.00000 18 3 H 1S -0.14616 0.19446 -0.11227 -0.46783 0.81030 19 2S -0.65897 1.11939 -0.64628 0.40521 -0.70185 20 4 H 1S -0.14616 -0.19446 -0.11227 -0.46783 -0.81030 21 2S -0.65897 -1.11939 -0.64628 0.40521 0.70185 11 12 13 14 15 (A1)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.47920 0.50867 0.67543 0.67543 0.88987 1 1 O 1S 0.03772 0.02462 0.00000 0.00000 -0.09161 2 2S -0.37097 -0.44494 0.00000 0.00000 -1.65117 3 2PX 0.00000 0.00000 -0.96458 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.96458 0.00000 5 2PZ 0.56297 -0.74159 0.00000 0.00000 0.14834 6 3S 0.64244 0.64070 0.00000 0.00000 4.06343 7 3PX 0.00000 0.00000 1.67917 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 1.67917 0.00000 9 3PZ -0.46030 0.96257 0.00000 0.00000 -0.50382 10 4XX 0.01908 -0.05748 0.00000 0.04760 -0.60602 11 4YY 0.01908 -0.05748 0.00000 -0.04760 -0.60602 12 4ZZ -0.19840 -0.22541 0.00000 0.00000 -0.18655 13 4XY 0.00000 0.00000 0.05497 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00571 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00571 0.00000 16 2 H 1S 0.59124 0.36225 0.00000 0.03396 -0.26532 17 2S -0.51846 -0.23140 0.00000 -1.13890 -0.61900 18 3 H 1S 0.59124 0.36225 -0.02941 -0.01698 -0.26532 19 2S -0.51846 -0.23140 0.98632 0.56945 -0.61900 20 4 H 1S 0.59124 0.36225 0.02941 -0.01698 -0.26532 21 2S -0.51846 -0.23140 -0.98632 0.56945 -0.61900 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 1.28468 1.28468 1.70191 2.10882 2.10882 1 1 O 1S 0.00000 0.00000 -0.05547 0.00000 0.00000 2 2S 0.00000 0.00000 -0.64245 0.00000 0.00000 3 2PX 0.00000 -0.01372 0.00000 0.07005 0.00000 4 2PY -0.01372 0.00000 0.00000 0.00000 0.07005 5 2PZ 0.00000 0.00000 0.03697 0.00000 0.00000 6 3S 0.00000 0.00000 1.78225 0.00000 0.00000 7 3PX 0.00000 0.10134 0.00000 -0.94519 0.00000 8 3PY 0.10134 0.00000 0.00000 0.00000 -0.94519 9 3PZ 0.00000 0.00000 -0.40834 0.00000 0.00000 10 4XX -0.45618 0.00000 0.38262 0.00000 0.90356 11 4YY 0.45618 0.00000 0.38262 0.00000 -0.90356 12 4ZZ 0.00000 0.00000 -1.15837 0.00000 0.00000 13 4XY 0.00000 -0.52675 0.00000 1.04334 0.00000 14 4XZ 0.00000 0.84822 0.00000 0.65218 0.00000 15 4YZ 0.84822 0.00000 0.00000 0.00000 0.65218 16 2 H 1S -0.04899 0.00000 -0.57550 0.00000 1.07087 17 2S -0.02564 0.00000 -0.12319 0.00000 -0.02719 18 3 H 1S 0.02449 0.04242 -0.57550 -0.92740 -0.53544 19 2S 0.01282 0.02220 -0.12319 0.02354 0.01359 20 4 H 1S 0.02449 -0.04242 -0.57550 0.92740 -0.53544 21 2S 0.01282 -0.02220 -0.12319 -0.02354 0.01359 21 (A1)--V Eigenvalues -- 3.25883 1 1 O 1S -0.49468 2 2S 0.11046 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 0.07211 6 3S 4.31852 7 3PX 0.00000 8 3PY 0.00000 9 3PZ -0.22322 10 4XX -1.62962 11 4YY -1.62962 12 4ZZ -1.68907 13 4XY 0.00000 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.09726 17 2S -0.51968 18 3 H 1S 0.09726 19 2S -0.51968 20 4 H 1S 0.09726 21 2S -0.51968 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.06688 2 2S -0.17122 0.52054 3 2PX 0.00000 0.00000 0.62474 4 2PY 0.00000 0.00000 0.00000 0.62474 5 2PZ -0.03025 0.07924 0.00000 0.00000 0.85648 6 3S -0.17692 0.46755 0.00000 0.00000 0.14604 7 3PX 0.00000 0.00000 0.35045 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.35045 0.00000 9 3PZ -0.02526 0.06719 0.00000 0.00000 0.58321 10 4XX -0.02728 0.02563 0.00000 -0.01622 0.01217 11 4YY -0.02728 0.02563 0.00000 0.01622 0.01217 12 4ZZ -0.01294 -0.00832 0.00000 0.00000 -0.04093 13 4XY 0.00000 0.00000 -0.01873 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03418 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03418 0.00000 16 2 H 1S -0.04007 0.09342 0.00000 0.28536 -0.09117 17 2S 0.00358 -0.01389 0.00000 0.06816 -0.03173 18 3 H 1S -0.04007 0.09342 -0.24713 -0.14268 -0.09117 19 2S 0.00358 -0.01389 -0.05903 -0.03408 -0.03173 20 4 H 1S -0.04007 0.09342 0.24713 -0.14268 -0.09117 21 2S 0.00358 -0.01389 0.05903 -0.03408 -0.03173 6 7 8 9 10 6 3S 0.42685 7 3PX 0.00000 0.19658 8 3PY 0.00000 0.00000 0.19658 9 3PZ 0.11116 0.00000 0.00000 0.39747 10 4XX 0.02397 0.00000 -0.00910 0.00893 0.00194 11 4YY 0.02397 0.00000 0.00910 0.00893 0.00110 12 4ZZ -0.01081 0.00000 0.00000 -0.02798 -0.00065 13 4XY 0.00000 -0.01051 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01917 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01917 0.00000 0.00089 16 2 H 1S 0.07467 0.00000 0.16007 -0.05945 -0.00375 17 2S -0.01509 0.00000 0.03823 -0.02189 -0.00273 18 3 H 1S 0.07467 -0.13862 -0.08003 -0.05945 0.00736 19 2S -0.01509 -0.03311 -0.01912 -0.02189 -0.00008 20 4 H 1S 0.07467 0.13862 -0.08003 -0.05945 0.00736 21 2S -0.01509 0.03311 -0.01912 -0.02189 -0.00008 11 12 13 14 15 11 4YY 0.00194 12 4ZZ -0.00065 0.00212 13 4XY 0.00000 0.00000 0.00056 14 4XZ 0.00000 0.00000 0.00102 0.00187 15 4YZ -0.00089 0.00000 0.00000 0.00000 0.00187 16 2 H 1S 0.01107 0.00354 0.00000 0.00000 -0.01561 17 2S 0.00081 0.00162 0.00000 0.00000 -0.00373 18 3 H 1S -0.00005 0.00354 0.00741 0.01352 0.00780 19 2S -0.00185 0.00162 0.00177 0.00323 0.00186 20 4 H 1S -0.00005 0.00354 -0.00741 -0.01352 0.00780 21 2S -0.00185 0.00162 -0.00177 -0.00323 0.00186 16 17 18 19 20 16 2 H 1S 0.16031 17 2S 0.03234 0.00885 18 3 H 1S -0.03520 -0.01436 0.16031 19 2S -0.01436 -0.00231 0.03234 0.00885 20 4 H 1S -0.03520 -0.01436 -0.03520 -0.01436 0.16031 21 2S -0.01436 -0.00231 -0.01436 -0.00231 0.03234 21 21 2S 0.00885 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.06688 2 2S -0.04001 0.52054 3 2PX 0.00000 0.00000 0.62474 4 2PY 0.00000 0.00000 0.00000 0.62474 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.85648 6 3S -0.02959 0.35704 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.17576 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.17576 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.29249 10 4XX -0.00091 0.01402 0.00000 0.00000 0.00000 11 4YY -0.00091 0.01402 0.00000 0.00000 0.00000 12 4ZZ -0.00043 -0.00455 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 -0.00123 0.02131 0.00000 0.07360 0.00713 17 2S 0.00024 -0.00513 0.00000 0.00965 0.00136 18 3 H 1S -0.00123 0.02131 0.05520 0.01840 0.00713 19 2S 0.00024 -0.00513 0.00724 0.00241 0.00136 20 4 H 1S -0.00123 0.02131 0.05520 0.01840 0.00713 21 2S 0.00024 -0.00513 0.00724 0.00241 0.00136 6 7 8 9 10 6 3S 0.42685 7 3PX 0.00000 0.19658 8 3PY 0.00000 0.00000 0.19658 9 3PZ 0.00000 0.00000 0.00000 0.39747 10 4XX 0.01675 0.00000 0.00000 0.00000 0.00194 11 4YY 0.01675 0.00000 0.00000 0.00000 0.00037 12 4ZZ -0.00755 0.00000 0.00000 0.00000 -0.00022 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 0.03062 0.00000 0.08850 0.00996 -0.00058 17 2S -0.01010 0.00000 0.01778 0.00308 -0.00106 18 3 H 1S 0.03062 0.06637 0.02212 0.00996 0.00306 19 2S -0.01010 0.01333 0.00444 0.00308 -0.00003 20 4 H 1S 0.03062 0.06637 0.02212 0.00996 0.00306 21 2S -0.01010 0.01333 0.00444 0.00308 -0.00003 11 12 13 14 15 11 4YY 0.00194 12 4ZZ -0.00022 0.00212 13 4XY 0.00000 0.00000 0.00056 14 4XZ 0.00000 0.00000 0.00000 0.00187 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00187 16 2 H 1S 0.00556 0.00066 0.00000 0.00000 0.00285 17 2S 0.00037 0.00064 0.00000 0.00000 0.00013 18 3 H 1S -0.00001 0.00066 0.00193 0.00214 0.00071 19 2S -0.00075 0.00064 0.00009 0.00010 0.00003 20 4 H 1S -0.00001 0.00066 0.00193 0.00214 0.00071 21 2S -0.00075 0.00064 0.00009 0.00010 0.00003 16 17 18 19 20 16 2 H 1S 0.16031 17 2S 0.02129 0.00885 18 3 H 1S -0.00115 -0.00269 0.16031 19 2S -0.00269 -0.00107 0.02129 0.00885 20 4 H 1S -0.00115 -0.00269 -0.00115 -0.00269 0.16031 21 2S -0.00269 -0.00107 -0.00269 -0.00107 0.02129 21 21 2S 0.00885 Gross orbital populations: 1 1 1 O 1S 1.99202 2 2S 0.90962 3 2PX 0.92538 4 2PY 0.92538 5 2PZ 1.17444 6 3S 0.84182 7 3PX 0.53175 8 3PY 0.53175 9 3PZ 0.72911 10 4XX 0.03636 11 4YY 0.03636 12 4ZZ -0.00695 13 4XY 0.00460 14 4XZ 0.00634 15 4YZ 0.00634 16 2 H 1S 0.41231 17 2S 0.03959 18 3 H 1S 0.41231 19 2S 0.03959 20 4 H 1S 0.41231 21 2S 0.03959 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.878273 0.255343 0.255343 0.255343 2 H 0.255343 0.211731 -0.007588 -0.007588 3 H 0.255343 -0.007588 0.211731 -0.007588 4 H 0.255343 -0.007588 -0.007588 0.211731 Mulliken charges: 1 1 O -0.644303 2 H 0.548101 3 H 0.548101 4 H 0.548101 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 Electronic spatial extent (au): = 18.5076 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6769 Tot= 1.6769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4793 YY= -2.4793 ZZ= -6.1853 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2353 YY= 1.2353 ZZ= -2.4707 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7225 ZZZ= -0.8596 XYY= 0.0000 XXY= -1.7225 XXZ= -0.9865 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9865 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.1145 YYYY= -3.1145 ZZZZ= -4.7374 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.4055 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.0382 XXZZ= -1.5757 YYZZ= -1.5757 XXYZ= 0.4055 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.382062173316D+01 E-N=-2.042309975028D+02 KE= 7.598702405149D+01 Symmetry A' KE= 7.209105096057D+01 Symmetry A" KE= 3.895973090920D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.591857 29.025023 2 (A1)--O -1.452301 2.641701 3 (E)--O -0.938291 1.947987 4 (E)--O -0.938291 1.947987 5 (A1)--O -0.742051 2.430816 6 (A1)--V -0.268662 1.283185 7 (E)--V -0.168045 1.371207 8 (E)--V -0.168045 1.371207 9 (E)--V 0.423358 1.961080 10 (E)--V 0.423358 1.961080 11 (A1)--V 0.479205 2.905640 12 (A1)--V 0.508674 2.961928 13 (E)--V 0.675428 3.596583 14 (E)--V 0.675428 3.596583 15 (A1)--V 0.889865 2.248154 16 (E)--V 1.284676 2.796007 17 (E)--V 1.284676 2.796007 18 (A1)--V 1.701910 3.261532 19 (E)--V 2.108824 3.855337 20 (E)--V 2.108824 3.855337 21 (A1)--V 3.258826 10.133710 Total kinetic energy from orbitals= 7.598702405149D+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: H3O(+1) hydronium Storage needed: 1491 in NPA, 1858 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99991 -19.44913 2 O 1 S Val( 2S) 1.69180 -1.31892 3 O 1 S Ryd( 4S) 0.00000 3.18839 4 O 1 S Ryd( 3S) 0.00000 0.98002 5 O 1 px Val( 2p) 1.59613 -0.72751 6 O 1 px Ryd( 3p) 0.00029 0.65493 7 O 1 py Val( 2p) 1.59613 -0.72751 8 O 1 py Ryd( 3p) 0.00029 0.65493 9 O 1 pz Val( 2p) 1.93166 -0.72776 10 O 1 pz Ryd( 3p) 0.00098 0.51996 11 O 1 dxy Ryd( 3d) 0.00026 1.81854 12 O 1 dxz Ryd( 3d) 0.00150 1.50311 13 O 1 dyz Ryd( 3d) 0.00150 1.50311 14 O 1 dx2y2 Ryd( 3d) 0.00026 1.81854 15 O 1 dz2 Ryd( 3d) 0.00191 1.61425 16 H 2 S Val( 1S) 0.39227 -0.15062 17 H 2 S Ryd( 2S) 0.00019 0.23414 18 H 3 S Val( 1S) 0.39227 -0.15062 19 H 3 S Ryd( 2S) 0.00019 0.23414 20 H 4 S Val( 1S) 0.39227 -0.15062 21 H 4 S Ryd( 2S) 0.00019 0.23414 WARNING: Population inversion found on atom O 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.82263 1.99991 6.81572 0.00700 8.82263 H 2 0.60754 0.00000 0.39227 0.00019 0.39246 H 3 0.60754 0.00000 0.39227 0.00019 0.39246 H 4 0.60754 0.00000 0.39227 0.00019 0.39246 ======================================================================= * Total * 1.00000 1.99991 7.99251 0.00758 10.00000 Natural Population -------------------------------------------------------- Core 1.99991 ( 99.9954% of 2) Valence 7.99251 ( 99.9064% of 8) Natural Minimal Basis 9.99242 ( 99.9242% of 10) Natural Rydberg Basis 0.00758 ( 0.0758% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.69)2p( 5.12)3d( 0.01) H 2 1S( 0.39) H 3 1S( 0.39) H 4 1S( 0.39) 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 9.99898 0.00102 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99991 ( 99.995% of 2) Valence Lewis 7.99907 ( 99.988% of 8) ================== ============================ Total Lewis 9.99898 ( 99.990% of 10) ----------------------------------------------------- Valence non-Lewis 0.00044 ( 0.004% of 10) Rydberg non-Lewis 0.00058 ( 0.006% of 10) ================== ============================ Total non-Lewis 0.00102 ( 0.010% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99983) BD ( 1) O 1 - H 2 ( 80.39%) 0.8966* O 1 s( 27.45%)p 2.64( 72.48%)d 0.00( 0.08%) 0.0000 0.5239 0.0004 -0.0001 0.0000 0.0000 0.8160 -0.0111 -0.2425 -0.0047 0.0000 0.0000 -0.0250 -0.0105 -0.0045 ( 19.61%) 0.4428* H 2 s(100.00%) 1.0000 -0.0003 2. (1.99983) BD ( 1) O 1 - H 3 ( 80.39%) 0.8966* O 1 s( 27.45%)p 2.64( 72.48%)d 0.00( 0.08%) 0.0000 -0.5239 -0.0004 0.0001 0.7067 -0.0096 0.4080 -0.0055 0.2425 0.0047 -0.0091 -0.0217 -0.0125 -0.0052 0.0045 ( 19.61%) 0.4428* H 3 s(100.00%) -1.0000 0.0003 3. (1.99983) BD ( 1) O 1 - H 4 ( 80.39%) 0.8966* O 1 s( 27.45%)p 2.64( 72.48%)d 0.00( 0.08%) 0.0000 0.5239 0.0004 -0.0001 0.7067 -0.0096 -0.4080 0.0055 -0.2425 -0.0047 -0.0091 -0.0217 0.0125 0.0052 -0.0045 ( 19.61%) 0.4428* H 4 s(100.00%) 1.0000 -0.0003 4. (1.99991) 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 5. (1.99959) LP ( 1) O 1 s( 17.62%)p 4.67( 82.29%)d 0.01( 0.09%) 0.0000 0.4198 -0.0013 0.0003 0.0000 0.0000 0.0000 0.0000 0.9069 0.0209 0.0000 0.0000 0.0000 0.0000 -0.0300 6. (0.00000) RY*( 1) O 1 s(100.00%)p 0.00( 0.00%) 7. (0.00000) RY*( 2) O 1 s(100.00%)p 0.00( 0.00%) 8. (0.00000) RY*( 3) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) O 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 12. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 14. (0.00000) RY*( 9) O 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 15. (0.00001) RY*(10) O 1 s( 0.04%)p 1.47( 0.06%)d99.99( 99.90%) 16. (0.00019) RY*( 1) H 2 s(100.00%) 0.0003 1.0000 17. (0.00019) RY*( 1) H 3 s(100.00%) 0.0003 1.0000 18. (0.00019) RY*( 1) H 4 s(100.00%) 0.0003 1.0000 19. (0.00015) BD*( 1) O 1 - H 2 ( 19.61%) 0.4428* O 1 s( 27.45%)p 2.64( 72.48%)d 0.00( 0.08%) 0.0000 -0.5239 -0.0004 0.0001 0.0000 0.0000 -0.8160 0.0111 0.2425 0.0047 0.0000 0.0000 0.0250 0.0105 0.0045 ( 80.39%) -0.8966* H 2 s(100.00%) -1.0000 0.0003 20. (0.00015) BD*( 1) O 1 - H 3 ( 19.61%) 0.4428* O 1 s( 27.45%)p 2.64( 72.48%)d 0.00( 0.08%) 0.0000 0.5239 0.0004 -0.0001 -0.7067 0.0096 -0.4080 0.0055 -0.2425 -0.0047 0.0091 0.0217 0.0125 0.0052 -0.0045 ( 80.39%) -0.8966* H 3 s(100.00%) 1.0000 -0.0003 21. (0.00015) BD*( 1) O 1 - H 4 ( 19.61%) 0.4428* O 1 s( 27.45%)p 2.64( 72.48%)d 0.00( 0.08%) 0.0000 -0.5239 -0.0004 0.0001 -0.7067 0.0096 0.4080 -0.0055 0.2425 0.0047 0.0091 0.0217 -0.0125 -0.0052 0.0045 ( 80.39%) -0.8966* H 4 s(100.00%) -1.0000 0.0003 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 ======================================================================================== 5. LP ( 1) 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3O) 1. BD ( 1) O 1 - H 2 1.99983 -1.13326 2. BD ( 1) O 1 - H 3 1.99983 -1.13326 3. BD ( 1) O 1 - H 4 1.99983 -1.13326 4. CR ( 1) O 1 1.99991 -19.44902 5. LP ( 1) O 1 1.99959 -0.81278 6. RY*( 1) O 1 0.00000 3.18843 7. RY*( 2) O 1 0.00000 0.98003 8. RY*( 3) O 1 0.00000 0.65460 9. RY*( 4) O 1 0.00000 0.65460 10. RY*( 5) O 1 0.00000 0.52055 11. RY*( 6) O 1 0.00000 1.81666 12. RY*( 7) O 1 0.00000 1.50267 13. RY*( 8) O 1 0.00000 1.50240 14. RY*( 9) O 1 0.00000 1.81693 15. RY*( 10) O 1 0.00001 1.61560 16. RY*( 1) H 2 0.00019 0.23396 17. RY*( 1) H 3 0.00019 0.23396 18. RY*( 1) H 4 0.00019 0.23396 19. BD*( 1) O 1 - H 2 0.00015 0.08757 20. BD*( 1) O 1 - H 3 0.00015 0.08757 21. BD*( 1) O 1 - H 4 0.00015 0.08757 ------------------------------- Total Lewis 9.99898 ( 99.9898%) Valence non-Lewis 0.00044 ( 0.0044%) Rydberg non-Lewis 0.00058 ( 0.0058%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-0-14\SP\RB3LYP\6-31G(d)\H3O1(1+)\BESSELMAN\07-Jan-201 7\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\H3O(+1) hydronium\\1,1\O\H,1,0.988233497\H,1,0.988233164,2,111.94791 54\H,1,0.988233164,2,111.9479154,3,126.6439407,0\\Version=EM64L-G09Rev D.01\State=1-A1\HF=-76.6890842\RMSD=3.165e-09\Dipole=0.2834675,-0.5641 512,0.1913887\Quadrupole=0.4097711,-1.0963386,0.6865676,1.0123663,-0.3 43446,0.6835192\PG=C03V [C3(O1),3SGV(H1)]\\@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 15.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 7 07:54:29 2017.