Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112354/Gau-18104.inp" -scrdir="/scratch/webmo-13362/112354/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18105. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #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; ------------------------ H3O4P phosphoric acid C3 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P O 1 B1 H 2 B2 1 A1 O 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 O 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 O 1 B7 2 A6 3 D5 0 Variables: B1 1.61103 B2 0.97162 B3 1.61103 B4 0.97162 B5 1.61103 B6 0.97162 B7 1.47881 A1 110.45184 A2 101.8218 A3 110.45182 A4 101.8218 A5 110.45183 A6 116.33188 D1 -91.90698 D2 163.16215 D3 163.16213 D4 -91.90699 D5 35.62757 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.611033 3 1 0 0.910374 0.000000 1.950536 4 8 0 -0.052473 1.575989 -0.330050 5 1 0 0.205966 1.738470 -1.252467 6 8 0 -1.509260 -0.456761 -0.330050 7 1 0 -1.557818 -1.422081 -0.429255 8 8 0 1.077289 -0.772047 -0.655957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.611033 0.000000 3 H 2.152527 0.971619 0.000000 4 O 1.611033 2.500860 2.934602 0.000000 5 H 2.152527 3.356238 3.711832 0.971619 0.000000 6 O 1.611033 2.500860 3.356238 2.500860 2.934602 7 H 2.152527 2.934602 3.711832 3.356238 3.711832 8 O 1.478813 2.625996 2.723550 2.625996 2.723550 6 7 8 6 O 0.000000 7 H 0.971619 0.000000 8 O 2.625996 2.723550 0.000000 Stoichiometry H3O4P Framework group C3[C3(PO),X(H3O3)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.118521 2 8 0 0.000000 1.443872 -0.596085 3 1 0 0.530306 2.076377 -0.083487 4 8 0 1.250430 -0.721936 -0.596085 5 1 0 1.533042 -1.497447 -0.083487 6 8 0 -1.250430 -0.721936 -0.596085 7 1 0 -2.063348 -0.578930 -0.083487 8 8 0 0.000000 0.000000 1.597334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4361655 4.3840590 4.3840590 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 0.1941330000D+05 0.1851598923D-02 0.2909420000D+04 0.1420619174D-01 0.6613640000D+03 0.6999945928D-01 0.1857590000D+03 0.2400788603D+00 0.5919430000D+02 0.4847617180D+00 0.2003100000D+02 0.3351998050D+00 SP 6 1.00 0.000000000000 0.3394780000D+03 -0.2782170105D-02 0.4564616191D-02 0.8101010000D+02 -0.3604990135D-01 0.3369357188D-01 0.2587800000D+02 -0.1166310044D+00 0.1397548834D+00 0.9452210000D+01 0.9683280364D-01 0.3393617168D+00 0.3665660000D+01 0.6144180231D+00 0.4509206237D+00 0.1467460000D+01 0.4037980152D+00 0.2385858009D+00 SP 3 1.00 0.000000000000 0.2156230000D+01 -0.2529241139D+00 -0.1776531273D-01 0.7489970000D+00 0.3285184468D-01 0.2740581964D+00 0.2831450000D+00 0.1081254762D+01 0.7854215630D+00 SP 1 1.00 0.000000000000 0.9983170000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+00 0.1000000000D+01 **** 2 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 **** 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 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 **** 5 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 **** 6 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 **** 7 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 **** 8 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 **** There are 85 symmetry adapted cartesian basis functions of A symmetry. There are 85 symmetry adapted basis functions of A symmetry. 85 basis functions, 176 primitive gaussians, 85 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 277.8445245793 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 85 RedAO= T EigKep= 7.47D-03 NBF= 85 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 85 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=7629639. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -644.131506098 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (?A) (?A) (?A) (A) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (?A) (?A) (?A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -77.25387 -19.19617 -19.19616 -19.19616 -19.11958 Alpha occ. eigenvalues -- -6.69915 -4.86295 -4.86295 -4.86120 -1.10772 Alpha occ. eigenvalues -- -1.04533 -1.04533 -0.96874 -0.66338 -0.55850 Alpha occ. eigenvalues -- -0.55850 -0.47860 -0.43688 -0.43688 -0.37857 Alpha occ. eigenvalues -- -0.37857 -0.37604 -0.34596 -0.30165 -0.30165 Alpha virt. eigenvalues -- 0.02051 0.06978 0.06979 0.12361 0.15030 Alpha virt. eigenvalues -- 0.15030 0.19288 0.29476 0.34127 0.34131 Alpha virt. eigenvalues -- 0.39273 0.57587 0.57588 0.75893 0.76866 Alpha virt. eigenvalues -- 0.76866 0.83072 0.88216 0.88216 0.94150 Alpha virt. eigenvalues -- 0.94150 0.94467 0.98940 0.98940 1.00398 Alpha virt. eigenvalues -- 1.06711 1.06712 1.16188 1.17129 1.17132 Alpha virt. eigenvalues -- 1.26280 1.35443 1.35444 1.39938 1.54023 Alpha virt. eigenvalues -- 1.69495 1.69496 1.69608 1.71903 1.74594 Alpha virt. eigenvalues -- 1.74595 1.81045 1.81046 2.01492 2.02045 Alpha virt. eigenvalues -- 2.02045 2.16947 2.16947 2.34037 2.37661 Alpha virt. eigenvalues -- 2.37662 2.46974 2.66125 2.66126 2.82607 Alpha virt. eigenvalues -- 3.47090 3.65015 3.65018 3.81105 3.83422 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.25387 -19.19617 -19.19616 -19.19616 -19.11958 1 1 P 1S 0.99625 0.00001 0.00000 0.00000 0.00001 2 2S 0.01417 -0.00007 0.00001 0.00000 -0.00010 3 2PX 0.00000 0.00000 -0.00007 -0.00001 0.00000 4 2PY 0.00000 0.00001 0.00001 -0.00007 0.00000 5 2PZ -0.00005 0.00005 0.00000 0.00000 0.00001 6 3S -0.02714 0.00024 -0.00002 0.00002 0.00087 7 3PX 0.00000 0.00001 0.00022 0.00004 0.00000 8 3PY 0.00000 -0.00002 -0.00004 0.00022 0.00000 9 3PZ 0.00003 -0.00016 0.00001 -0.00001 0.00021 10 4S 0.00237 -0.00378 0.00030 -0.00025 -0.00253 11 4PX 0.00000 -0.00011 -0.00101 0.00044 0.00000 12 4PY 0.00000 0.00003 -0.00045 -0.00102 0.00000 13 4PZ 0.00020 0.00224 -0.00018 0.00015 -0.00174 14 5XX 0.00944 0.00016 0.00005 -0.00017 -0.00036 15 5YY 0.00944 0.00013 -0.00007 0.00019 -0.00036 16 5ZZ 0.00946 -0.00011 0.00001 -0.00001 -0.00018 17 5XY 0.00000 -0.00001 -0.00021 -0.00007 0.00000 18 5XZ 0.00000 -0.00001 -0.00027 -0.00011 0.00000 19 5YZ 0.00000 0.00003 0.00010 -0.00027 0.00000 20 2 O 1S -0.00002 0.50328 -0.23908 0.82163 0.00004 21 2S -0.00013 0.01299 -0.00630 0.02159 -0.00002 22 2PX -0.00002 0.00027 -0.00009 0.00045 0.00002 23 2PY 0.00008 -0.00002 0.00004 -0.00004 -0.00001 24 2PZ -0.00006 0.00047 -0.00019 0.00065 -0.00004 25 3S 0.00111 0.00714 -0.00259 0.00908 0.00010 26 3PX 0.00010 -0.00010 -0.00006 -0.00022 -0.00006 27 3PY -0.00033 -0.00054 -0.00010 -0.00018 -0.00010 28 3PZ 0.00028 -0.00022 0.00005 -0.00003 0.00031 29 4XX -0.00006 -0.00425 0.00193 -0.00661 0.00003 30 4YY -0.00024 -0.00426 0.00193 -0.00666 0.00003 31 4ZZ -0.00011 -0.00423 0.00195 -0.00665 0.00000 32 4XY 0.00003 -0.00001 0.00010 0.00001 0.00000 33 4XZ 0.00002 -0.00002 0.00004 -0.00003 0.00000 34 4YZ 0.00013 0.00000 -0.00002 0.00002 -0.00004 35 3 H 1S -0.00009 0.00024 -0.00013 0.00036 -0.00006 36 2S -0.00021 -0.00034 0.00060 -0.00072 0.00026 37 4 O 1S -0.00002 0.64597 0.73128 -0.18299 0.00004 38 2S -0.00013 0.01674 0.01927 -0.00480 -0.00002 39 2PX 0.00008 -0.00020 -0.00023 0.00005 -0.00002 40 2PY -0.00002 -0.00028 -0.00030 0.00012 -0.00001 41 2PZ -0.00006 0.00058 0.00057 -0.00014 -0.00004 42 3S 0.00111 0.00868 0.00778 -0.00202 0.00010 43 3PX -0.00034 -0.00042 0.00006 0.00006 -0.00006 44 3PY 0.00008 0.00039 0.00013 -0.00022 0.00010 45 3PZ 0.00028 -0.00023 -0.00001 -0.00003 0.00031 46 4XX -0.00022 -0.00540 -0.00585 0.00155 0.00002 47 4YY -0.00009 -0.00541 -0.00588 0.00140 0.00003 48 4ZZ -0.00011 -0.00538 -0.00590 0.00146 0.00000 49 4XY 0.00008 0.00002 0.00004 0.00004 0.00000 50 4XZ 0.00010 0.00002 0.00004 0.00002 -0.00003 51 4YZ -0.00009 0.00002 0.00002 0.00001 0.00002 52 5 H 1S -0.00009 0.00031 0.00033 -0.00006 -0.00006 53 2S -0.00021 -0.00049 -0.00085 -0.00018 0.00026 54 6 O 1S -0.00002 0.56108 -0.62744 -0.52635 0.00004 55 2S -0.00013 0.01451 -0.01647 -0.01388 -0.00002 56 2PX -0.00006 -0.00012 0.00016 0.00009 0.00000 57 2PY -0.00006 0.00027 -0.00032 -0.00024 0.00002 58 2PZ -0.00006 0.00051 -0.00050 -0.00041 -0.00004 59 3S 0.00111 0.00774 -0.00705 -0.00551 0.00010 60 3PX 0.00024 0.00050 -0.00032 0.00005 0.00011 61 3PY 0.00025 0.00018 0.00008 0.00008 0.00000 62 3PZ 0.00028 -0.00023 0.00002 0.00002 0.00031 63 4XX -0.00018 -0.00474 0.00504 0.00428 0.00003 64 4YY -0.00013 -0.00470 0.00511 0.00415 0.00003 65 4ZZ -0.00011 -0.00469 0.00508 0.00425 0.00000 66 4XY -0.00010 0.00001 0.00005 -0.00002 0.00000 67 4XZ -0.00013 0.00001 0.00000 0.00000 0.00003 68 4YZ -0.00005 -0.00002 0.00001 0.00005 0.00002 69 7 H 1S -0.00009 0.00027 -0.00027 -0.00025 -0.00006 70 2S -0.00021 -0.00046 0.00035 0.00081 0.00026 71 8 O 1S 0.00001 -0.00003 0.00000 0.00000 0.99277 72 2S -0.00008 0.00009 -0.00001 0.00001 0.02579 73 2PX 0.00000 -0.00001 -0.00005 0.00003 0.00000 74 2PY 0.00000 0.00000 -0.00003 -0.00005 0.00000 75 2PZ 0.00021 -0.00002 0.00000 0.00000 -0.00093 76 3S 0.00060 -0.00038 0.00003 -0.00002 0.01182 77 3PX 0.00000 0.00003 0.00025 -0.00011 0.00000 78 3PY 0.00000 -0.00001 0.00011 0.00025 0.00000 79 3PZ -0.00050 -0.00024 0.00002 -0.00002 -0.00034 80 4XX 0.00004 0.00008 -0.00002 0.00004 -0.00803 81 4YY 0.00004 0.00009 0.00000 -0.00002 -0.00803 82 4ZZ -0.00018 0.00017 -0.00001 0.00001 -0.00800 83 4XY 0.00000 0.00000 0.00003 0.00001 0.00000 84 4XZ 0.00000 0.00000 -0.00003 0.00001 0.00000 85 4YZ 0.00000 0.00000 -0.00001 -0.00003 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.69915 -4.86295 -4.86295 -4.86120 -1.10772 1 1 P 1S -0.27424 0.00000 0.00000 -0.00209 0.03537 2 2S 1.02390 0.00000 0.00000 0.00818 -0.16258 3 2PX 0.00000 0.99191 0.00297 0.00000 0.00000 4 2PY 0.00000 -0.00297 0.99191 -0.00028 0.00000 5 2PZ -0.00730 0.00000 0.00028 0.99166 0.02175 6 3S 0.07331 0.00000 0.00000 -0.00057 0.30178 7 3PX 0.00000 0.03003 0.00006 0.00000 0.00000 8 3PY 0.00000 -0.00006 0.03003 -0.00001 0.00000 9 3PZ -0.00115 0.00000 0.00001 0.03090 -0.04720 10 4S 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-0.00209 0.00003 0.00002 0.00002 79 3PZ -0.00007 -0.00461 0.00004 0.00001 -0.00007 80 4XX 0.00000 0.00011 0.00000 0.00000 0.00000 81 4YY -0.00001 0.00006 0.00000 0.00000 0.00000 82 4ZZ -0.00003 0.00016 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 84 4XZ -0.00003 -0.00013 0.00000 0.00000 0.00000 85 4YZ -0.00001 -0.00005 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00057 67 4XZ 0.00000 0.00185 68 4YZ 0.00000 0.00000 0.00194 69 7 H 1S 0.00063 0.00474 0.00044 0.18637 70 2S 0.00006 0.00036 0.00004 0.04723 0.03599 71 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00011 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00006 76 3S 0.00000 -0.00001 -0.00001 -0.00006 -0.00011 77 3PX 0.00001 0.00002 -0.00002 -0.00017 -0.00003 78 3PY 0.00000 0.00000 0.00000 0.00000 0.00011 79 3PZ 0.00001 0.00004 -0.00001 -0.00008 0.00007 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 8 O 1S 2.07817 72 2S -0.04273 0.51386 73 2PX 0.00000 0.00000 0.69331 74 2PY 0.00000 0.00000 0.00000 0.69331 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.59186 76 3S -0.03956 0.43123 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.24555 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.24555 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.14886 80 4XX -0.00043 -0.00376 0.00000 0.00000 0.00000 81 4YY -0.00043 -0.00376 0.00000 0.00000 0.00000 82 4ZZ -0.00052 -0.00022 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3S 0.71932 77 3PX 0.00000 0.34794 78 3PY 0.00000 0.00000 0.34794 79 3PZ 0.00000 0.00000 0.00000 0.15261 80 4XX -0.00555 0.00000 0.00000 0.00000 0.00038 81 4YY -0.00555 0.00000 0.00000 0.00000 0.00012 82 4ZZ -0.01135 0.00000 0.00000 0.00000 0.00001 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4YY 0.00038 82 4ZZ 0.00001 0.00324 83 4XY 0.00000 0.00000 0.00001 84 4XZ 0.00000 0.00000 0.00000 0.00271 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00271 Gross orbital populations: 1 1 1 P 1S 1.99854 2 2S 1.98922 3 2PX 1.98887 4 2PY 1.98887 5 2PZ 1.98964 6 3S 1.10565 7 3PX 0.63910 8 3PY 0.63910 9 3PZ 0.69248 10 4S -0.05036 11 4PX 0.17696 12 4PY 0.17696 13 4PZ 0.09683 14 5XX 0.02715 15 5YY 0.02715 16 5ZZ 0.05656 17 5XY 0.09514 18 5XZ 0.13960 19 5YZ 0.13960 20 2 O 1S 1.99234 21 2S 0.91120 22 2PX 1.04179 23 2PY 0.88033 24 2PZ 1.02085 25 3S 0.90616 26 3PX 0.69417 27 3PY 0.47166 28 3PZ 0.65850 29 4XX -0.00010 30 4YY 0.02446 31 4ZZ 0.00103 32 4XY 0.00403 33 4XZ 0.00625 34 4YZ 0.00823 35 3 H 1S 0.45959 36 2S 0.09666 37 4 O 1S 1.99234 38 2S 0.91120 39 2PX 0.98306 40 2PY 0.93906 41 2PZ 1.02085 42 3S 0.90616 43 3PX 0.59833 44 3PY 0.56750 45 3PZ 0.65850 46 4XX 0.00913 47 4YY 0.01770 48 4ZZ 0.00103 49 4XY 0.00155 50 4XZ 0.00555 51 4YZ 0.00893 52 5 H 1S 0.45959 53 2S 0.09666 54 6 O 1S 1.99234 55 2S 0.91120 56 2PX 0.85833 57 2PY 1.06379 58 2PZ 1.02085 59 3S 0.90616 60 3PX 0.45625 61 3PY 0.70958 62 3PZ 0.65850 63 4XX 0.02927 64 4YY -0.00387 65 4ZZ 0.00103 66 4XY 0.00299 67 4XZ 0.00992 68 4YZ 0.00456 69 7 H 1S 0.45959 70 2S 0.09666 71 8 O 1S 1.99263 72 2S 0.91713 73 2PX 0.98574 74 2PY 0.98574 75 2PZ 0.89296 76 3S 0.96474 77 3PX 0.68650 78 3PY 0.68650 79 3PZ 0.42671 80 4XX -0.00888 81 4YY -0.00888 82 4ZZ 0.01455 83 4XY 0.00009 84 4XZ 0.00797 85 4YZ 0.00797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.414578 0.316019 -0.008288 0.316019 -0.008288 0.316019 2 O 0.316019 8.164622 0.246971 -0.038728 0.001140 -0.038728 3 H -0.008288 0.246971 0.316826 -0.000271 -0.000045 0.001140 4 O 0.316019 -0.038728 -0.000271 8.164622 0.246971 -0.038728 5 H -0.008288 0.001140 -0.000045 0.246971 0.316826 -0.000271 6 O 0.316019 -0.038728 0.001140 -0.038728 -0.000271 8.164622 7 H -0.008288 -0.000271 -0.000045 0.001140 -0.000045 0.246971 8 O 0.579304 -0.030124 -0.000039 -0.030124 -0.000039 -0.030124 7 8 1 P -0.008288 0.579304 2 O -0.000271 -0.030124 3 H -0.000045 -0.000039 4 O 0.001140 -0.030124 5 H -0.000045 -0.000039 6 O 0.246971 -0.030124 7 H 0.316826 -0.000039 8 O -0.000039 8.062663 Mulliken charges: 1 1 P 1.082924 2 O -0.620901 3 H 0.443752 4 O -0.620901 5 H 0.443752 6 O -0.620901 7 H 0.443752 8 O -0.551476 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.082924 2 O -0.177149 4 O -0.177149 6 O -0.177149 8 O -0.551476 Electronic spatial extent (au): = 406.7061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0171 Tot= 0.0171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2485 YY= -28.2485 ZZ= -43.9195 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2237 YY= 5.2237 ZZ= -10.4473 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.6942 YYY= 5.5668 ZZZ= -9.6203 XYY= 11.6942 XXY= -5.5668 XXZ= 3.8871 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.8871 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -112.4386 YYYY= -112.4386 ZZZZ= -171.6051 XXXY= 0.0000 XXXZ= 0.7688 YYYX= 0.0000 YYYZ= 2.3432 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -37.4795 XXZZ= -54.7881 YYZZ= -54.7881 XXYZ= -2.3432 YYXZ= -0.7688 ZZXY= 0.0000 N-N= 2.778445245793D+02 E-N=-2.080853185274D+03 KE= 6.401793724035D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.253872 106.046255 2 O -19.196168 29.024387 3 O -19.196164 29.027820 4 O -19.196164 29.027827 5 O -19.119582 29.029403 6 O -6.699152 15.698532 7 O -4.862950 14.714303 8 O -4.862950 14.714303 9 O -4.861202 14.708071 10 O -1.107721 2.498398 11 O -1.045331 2.719685 12 O -1.045330 2.719683 13 O -0.968745 2.896664 14 O -0.663384 2.191404 15 O -0.558500 2.067812 16 O -0.558498 2.067821 17 O -0.478599 2.413627 18 O -0.436880 2.258712 19 O -0.436880 2.258706 20 O -0.378568 2.208100 21 O -0.378567 2.208112 22 O -0.376041 2.550865 23 O -0.345962 2.429613 24 O -0.301649 2.304792 25 O -0.301647 2.304792 26 V 0.020508 1.719771 27 V 0.069781 1.460134 28 V 0.069785 1.460162 29 V 0.123610 2.160710 30 V 0.150297 2.301059 31 V 0.150302 2.301283 32 V 0.192882 3.159154 33 V 0.294760 1.603536 34 V 0.341274 2.080345 35 V 0.341309 2.080173 36 V 0.392734 2.484510 37 V 0.575873 2.402085 38 V 0.575875 2.402087 39 V 0.758929 2.770357 40 V 0.768657 2.858693 41 V 0.768659 2.858690 42 V 0.830722 2.838359 43 V 0.882157 2.705713 44 V 0.882164 2.705768 45 V 0.941496 3.003542 46 V 0.941503 3.003548 47 V 0.944675 3.431381 48 V 0.989396 3.470119 49 V 0.989400 3.470176 50 V 1.003981 3.211975 51 V 1.067112 3.410300 52 V 1.067117 3.410319 53 V 1.161880 4.286871 54 V 1.171290 3.580105 55 V 1.171317 3.580113 56 V 1.262804 3.121103 57 V 1.354434 2.742341 58 V 1.354441 2.742312 59 V 1.399376 2.697835 60 V 1.540234 2.625707 61 V 1.694950 2.836930 62 V 1.694965 2.836936 63 V 1.696080 2.917891 64 V 1.719030 2.878359 65 V 1.745942 2.963402 66 V 1.745947 2.963384 67 V 1.810453 2.871538 68 V 1.810464 2.871544 69 V 2.014918 3.404515 70 V 2.020447 3.313951 71 V 2.020453 3.313950 72 V 2.169467 3.482665 73 V 2.169471 3.482661 74 V 2.340365 4.206494 75 V 2.376611 3.822976 76 V 2.376619 3.822976 77 V 2.469740 4.293832 78 V 2.661247 4.582080 79 V 2.661260 4.582090 80 V 2.826069 4.747143 81 V 3.470900 10.405584 82 V 3.650148 10.135299 83 V 3.650180 10.135252 84 V 3.811049 10.624698 85 V 3.834223 10.682777 Total kinetic energy from orbitals= 6.401793724035D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112354/Gau-18105.EIn" output file "/scratch/webmo-13362/112354/Gau-18105.EOu" message file "/scratch/webmo-13362/112354/Gau-18105.EMs" fchk file "/scratch/webmo-13362/112354/Gau-18105.EFC" mat. el file "/scratch/webmo-13362/112354/Gau-18105.EUF" Writing Wrt12E file "/scratch/webmo-13362/112354/Gau-18105.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 3655 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: H3O4P phosphoric acid C3 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 P 1 s Cor( 1s) 2.00000 -74.12758 2 P 1 s Cor( 2s) 1.99998 -9.82520 3 P 1 s Val( 3s) 0.76521 -0.22722 4 P 1 s Ryd( 4s) 0.00072 0.63287 5 P 1 s Ryd( 5s) 0.00030 3.01823 6 P 1 px Cor( 2p) 1.99998 -4.86289 7 P 1 px Val( 3p) 0.54627 -0.01793 8 P 1 px Ryd( 4p) 0.00766 0.36285 9 P 1 py Cor( 2p) 1.99998 -4.86289 10 P 1 py Val( 3p) 0.54596 -0.01779 11 P 1 py Ryd( 4p) 0.00766 0.36283 12 P 1 pz Cor( 2p) 1.99997 -4.86122 13 P 1 pz Val( 3p) 0.47315 0.07167 14 P 1 pz Ryd( 4p) 0.01376 0.41405 15 P 1 dxy Ryd( 3d) 0.01841 0.88929 16 P 1 dxz Ryd( 3d) 0.02802 0.95407 17 P 1 dyz Ryd( 3d) 0.02808 0.95469 18 P 1 dx2y2 Ryd( 3d) 0.01841 0.88915 19 P 1 dz2 Ryd( 3d) 0.01789 1.08460 20 O 2 s Cor( 1s) 2.00000 -19.19614 21 O 2 s Val( 2s) 1.76460 -0.83525 22 O 2 s Ryd( 3s) 0.00180 1.51543 23 O 2 s Ryd( 4s) 0.00002 3.65046 24 O 2 px Val( 2p) 1.83091 -0.34947 25 O 2 px Ryd( 3p) 0.00118 1.02812 26 O 2 py Val( 2p) 1.58581 -0.36209 27 O 2 py Ryd( 3p) 0.00163 1.10513 28 O 2 pz Val( 2p) 1.80933 -0.35855 29 O 2 pz Ryd( 3p) 0.00050 1.02069 30 O 2 dxy Ryd( 3d) 0.00163 1.97617 31 O 2 dxz Ryd( 3d) 0.00340 1.90885 32 O 2 dyz Ryd( 3d) 0.00323 2.17103 33 O 2 dx2y2 Ryd( 3d) 0.00147 2.01598 34 O 2 dz2 Ryd( 3d) 0.00256 1.80064 35 H 3 s Val( 1s) 0.47632 0.12782 36 H 3 s Ryd( 2s) 0.00056 0.64323 37 O 4 s Cor( 1s) 2.00000 -19.19614 38 O 4 s Val( 2s) 1.76460 -0.83526 39 O 4 s Ryd( 3s) 0.00183 1.51296 40 O 4 s Ryd( 4s) 0.00002 3.65027 41 O 4 px Val( 2p) 1.74715 -0.36249 42 O 4 px Ryd( 3p) 0.00120 1.02604 43 O 4 py Val( 2p) 1.66907 -0.34872 44 O 4 py Ryd( 3p) 0.00156 1.11396 45 O 4 pz Val( 2p) 1.80935 -0.35856 46 O 4 pz Ryd( 3p) 0.00049 1.02139 47 O 4 dxy Ryd( 3d) 0.00157 2.03418 48 O 4 dxz Ryd( 3d) 0.00309 1.99108 49 O 4 dyz Ryd( 3d) 0.00357 2.08895 50 O 4 dx2y2 Ryd( 3d) 0.00158 1.95542 51 O 4 dz2 Ryd( 3d) 0.00256 1.80046 52 H 5 s Val( 1s) 0.47668 0.12815 53 H 5 s Ryd( 2s) 0.00055 0.64195 54 O 6 s Cor( 1s) 2.00000 -19.19614 55 O 6 s Val( 2s) 1.76459 -0.83525 56 O 6 s Ryd( 3s) 0.00180 1.51537 57 O 6 s Ryd( 4s) 0.00002 3.65047 58 O 6 px Val( 2p) 1.54690 -0.35538 59 O 6 px Ryd( 3p) 0.00188 1.14848 60 O 6 py Val( 2p) 1.86992 -0.35637 61 O 6 py Ryd( 3p) 0.00100 0.98117 62 O 6 pz Val( 2p) 1.80929 -0.35854 63 O 6 pz Ryd( 3p) 0.00053 1.01946 64 O 6 dxy Ryd( 3d) 0.00145 1.97651 65 O 6 dxz Ryd( 3d) 0.00341 2.22228 66 O 6 dyz Ryd( 3d) 0.00316 1.85872 67 O 6 dx2y2 Ryd( 3d) 0.00165 2.01442 68 O 6 dz2 Ryd( 3d) 0.00256 1.80049 69 H 7 s Val( 1s) 0.47607 0.12714 70 H 7 s Ryd( 2s) 0.00057 0.64455 71 O 8 s Cor( 1s) 2.00000 -19.11937 72 O 8 s Val( 2s) 1.83380 -0.77105 73 O 8 s Ryd( 3s) 0.00115 1.85850 74 O 8 s Ryd( 4s) 0.00000 3.68144 75 O 8 px Val( 2p) 1.78749 -0.26488 76 O 8 px Ryd( 3p) 0.00047 1.07862 77 O 8 py Val( 2p) 1.78749 -0.26487 78 O 8 py Ryd( 3p) 0.00048 1.07897 79 O 8 pz Val( 2p) 1.64243 -0.30802 80 O 8 pz Ryd( 3p) 0.00021 1.03768 81 O 8 dxy Ryd( 3d) 0.00004 1.82471 82 O 8 dxz Ryd( 3d) 0.00517 1.99457 83 O 8 dyz Ryd( 3d) 0.00517 1.99464 84 O 8 dx2y2 Ryd( 3d) 0.00004 1.82471 85 O 8 dz2 Ryd( 3d) 0.01005 2.30090 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- P 1 2.52859 9.99991 2.33059 0.14090 12.47141 O 2 -1.00807 2.00000 6.99065 0.01742 9.00807 H 3 0.52312 0.00000 0.47632 0.00056 0.47688 O 4 -1.00763 2.00000 6.99016 0.01747 9.00763 H 5 0.52277 0.00000 0.47668 0.00055 0.47723 O 6 -1.00815 2.00000 6.99070 0.01745 9.00815 H 7 0.52336 0.00000 0.47607 0.00057 0.47664 O 8 -1.07400 2.00000 7.05121 0.02279 9.07400 ==================================================================== * Total * 0.00000 17.99991 31.78238 0.21772 50.00000 Natural Population --------------------------------------------------------- Core 17.99991 ( 99.9995% of 18) Valence 31.78238 ( 99.3199% of 32) Natural Minimal Basis 49.78228 ( 99.5646% of 50) Natural Rydberg Basis 0.21772 ( 0.4354% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3s( 0.77)3p( 1.57)3d( 0.11)4p( 0.03) O 2 [core]2s( 1.76)2p( 5.23)3d( 0.01) H 3 1s( 0.48) O 4 [core]2s( 1.76)2p( 5.23)3d( 0.01) H 5 1s( 0.48) O 6 [core]2s( 1.76)2p( 5.23)3d( 0.01) H 7 1s( 0.48) O 8 [core]2s( 1.83)2p( 5.22)3d( 0.02) 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 49.20535 0.79465 9 9 0 7 0 6 2 2 1.79 49.11217 0.88783 9 7 0 9 0 4 3 2 1.66 49.11217 0.88783 9 7 0 9 0 4 4 2 1.59 47.97777 2.02223 9 4 0 12 0 4 5 2 1.54 47.97777 2.02223 9 4 0 12 0 4 6 2 1.51 46.57741 3.42259 9 1 0 15 0 7 7 2 1.50 46.08569 3.91431 9 0 0 16 0 7 8 2 1.90 49.20535 0.79465 9 9 0 7 0 6 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 17.99991 ( 99.999% of 18) Valence Lewis 31.20544 ( 97.517% of 32) ================== ============================= Total Lewis 49.20535 ( 98.411% of 50) ----------------------------------------------------- Valence non-Lewis 0.70711 ( 1.414% of 50) Rydberg non-Lewis 0.08755 ( 0.175% of 50) ================== ============================= Total non-Lewis 0.79465 ( 1.589% of 50) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) P 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 2. (1.99998) CR ( 2) P 1 s(100.00%) 0.0000 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 3. (1.99998) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 4. (1.99998) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99997) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) O 2 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 7. (2.00000) CR ( 1) O 4 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 8. (2.00000) CR ( 1) O 6 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 9. (2.00000) CR ( 1) O 8 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 10. (1.96782) LP ( 1) O 2 s( 49.11%)p 1.03( 50.78%)d 0.00( 0.11%) 0.0000 0.7008 0.0047 0.0007 -0.3425 0.0043 0.1634 0.0018 -0.6031 0.0043 0.0111 -0.0175 0.0118 -0.0100 -0.0196 11. (1.92381) LP ( 2) O 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0046 0.0012 0.0002 -0.8062 0.0092 0.2551 -0.0022 0.5323 -0.0053 0.0174 -0.0181 -0.0011 -0.0074 0.0284 12. (1.96780) LP ( 1) O 4 s( 49.10%)p 1.03( 50.79%)d 0.00( 0.10%) 0.0000 0.7007 0.0046 0.0006 0.3125 -0.0010 0.2149 -0.0044 -0.6034 0.0042 -0.0141 0.0190 0.0092 -0.0046 -0.0195 13. (1.92385) LP ( 2) O 4 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0046 0.0012 0.0002 0.6241 -0.0068 0.5709 -0.0064 0.5319 -0.0054 -0.0150 0.0083 0.0160 -0.0115 0.0285 14. (1.96780) LP ( 1) O 6 s( 49.11%)p 1.03( 50.78%)d 0.00( 0.10%) 0.0000 0.7008 0.0047 0.0007 0.0300 -0.0038 -0.3782 0.0030 -0.6032 0.0044 0.0030 -0.0015 -0.0210 0.0146 -0.0195 15. (1.92382) LP ( 2) O 6 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0044 0.0009 0.0002 0.1829 -0.0021 -0.8257 0.0093 0.5320 -0.0054 -0.0025 0.0097 -0.0152 0.0187 0.0285 16. (1.97904) LP ( 1) O 8 s( 69.42%)p 0.44( 30.55%)d 0.00( 0.04%) 0.0000 0.8331 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.5527 0.0057 0.0000 0.0000 0.0000 0.0000 -0.0193 17. (1.91217) BD ( 1) P 1- O 2 ( 17.41%) 0.4173* P 1 s( 23.02%)p 2.21( 50.91%)d 1.13( 26.08%) 0.0000 0.0000 0.4797 0.0058 -0.0020 0.0000 0.0229 0.0055 0.0000 0.5968 -0.2262 0.0000 -0.3156 0.0401 0.0244 -0.0174 -0.4457 -0.2438 -0.0419 ( 82.59%) 0.9088* O 2 s( 27.73%)p 2.60( 72.06%)d 0.01( 0.22%) 0.0000 0.5266 0.0001 0.0009 0.0248 -0.0059 -0.7517 -0.0050 0.3934 -0.0047 -0.0058 0.0101 -0.0367 -0.0259 0.0007 18. (1.91205) BD ( 1) P 1- O 4 ( 17.41%) 0.4173* P 1 s( 23.04%)p 2.21( 50.94%)d 1.13( 26.01%) 0.0000 0.0000 0.4800 0.0046 -0.0020 0.0000 0.5055 -0.1984 0.0000 -0.3182 0.1089 0.0000 -0.3160 0.0401 -0.2232 -0.3768 0.2376 0.1006 -0.0422 ( 82.59%) 0.9088* O 4 s( 27.74%)p 2.60( 72.04%)d 0.01( 0.22%) 0.0000 0.5267 0.0007 0.0009 -0.6633 -0.0018 0.3543 0.0074 0.3936 -0.0045 -0.0197 -0.0368 0.0098 0.0184 0.0006 19. (1.91215) BD ( 1) P 1- O 6 ( 17.42%) 0.4174* P 1 s( 23.02%)p 2.21( 50.90%)d 1.13( 26.08%) 0.0000 0.0000 0.4797 0.0063 -0.0021 0.0000 -0.5284 0.1933 0.0000 -0.2784 0.1167 0.0000 -0.3157 0.0402 0.1992 0.3945 0.2082 0.1428 -0.0419 ( 82.58%) 0.9087* O 6 s( 27.72%)p 2.60( 72.06%)d 0.01( 0.21%) 0.0000 0.5265 0.0002 0.0009 0.6385 0.0072 0.3976 -0.0020 0.3934 -0.0050 0.0255 0.0266 0.0269 0.0080 0.0006 20. (1.97892) BD ( 1) P 1- O 8 ( 25.15%) 0.5015* P 1 s( 30.95%)p 2.18( 67.51%)d 0.05( 1.54%) 0.0000 0.0000 0.5561 -0.0159 0.0011 0.0000 -0.0001 -0.0001 0.0000 0.0009 0.0006 0.0000 0.8168 -0.0888 -0.0001 -0.0001 0.0009 0.0004 0.1242 ( 74.85%) 0.8652* O 8 s( 30.56%)p 2.25( 68.85%)d 0.02( 0.59%) 0.0000 0.5525 -0.0195 0.0000 -0.0001 0.0000 0.0013 0.0000 -0.8297 -0.0083 0.0000 0.0000 -0.0001 0.0000 0.0771 21. (1.93900) BD ( 2) P 1- O 8 ( 8.09%) 0.2845* P 1 s( 0.00%)p 1.00( 55.21%)d 0.81( 44.79%) 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 -0.3529 -0.1537 0.0000 -0.5783 -0.2636 0.0000 0.0009 -0.0002 -0.0931 -0.3214 -0.5449 -0.1977 0.0002 ( 91.91%) 0.9587* O 8 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0006 0.0000 0.0000 -0.5106 0.0012 -0.8581 0.0030 -0.0009 0.0000 -0.0011 0.0274 0.0461 -0.0010 0.0001 22. (1.93897) BD ( 3) P 1- O 8 ( 8.09%) 0.2845* P 1 s( 0.00%)p 1.00( 55.20%)d 0.81( 44.80%) 0.0000 0.0000 0.0003 0.0007 0.0000 0.0000 0.5780 0.2639 0.0000 -0.3529 -0.1541 0.0000 0.0009 0.0000 0.1979 0.5450 -0.3213 -0.0930 0.0002 ( 91.91%) 0.9587* O 8 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0004 0.0000 0.0000 0.8581 -0.0031 -0.5106 0.0012 -0.0006 0.0000 0.0010 -0.0461 0.0274 -0.0011 0.0001 23. (1.98607) BD ( 1) O 2- H 3 ( 76.22%) 0.8730* O 2 s( 23.09%)p 3.32( 76.68%)d 0.01( 0.23%) 0.0000 0.4803 -0.0143 -0.0020 0.4796 0.0075 0.5829 0.0270 0.4429 -0.0020 0.0210 0.0360 0.0218 0.0046 0.0104 ( 23.78%) 0.4877* H 3 s(100.00%) 1.0000 -0.0009 24. (1.98611) BD ( 1) O 4- H 5 ( 76.20%) 0.8729* O 4 s( 23.10%)p 3.32( 76.67%)d 0.01( 0.24%) 0.0000 0.4803 -0.0148 -0.0021 0.2655 0.0196 -0.7066 -0.0194 0.4429 -0.0019 -0.0063 0.0010 -0.0425 -0.0207 0.0106 ( 23.80%) 0.4879* H 5 s(100.00%) 1.0000 -0.0009 25. (1.98605) BD ( 1) O 6- H 7 ( 76.23%) 0.8731* O 6 s( 23.10%)p 3.32( 76.67%)d 0.01( 0.23%) 0.0000 0.4804 -0.0144 -0.0020 -0.7445 -0.0275 0.1232 -0.0074 0.4432 -0.0019 -0.0142 -0.0366 0.0203 0.0158 0.0104 ( 23.77%) 0.4875* H 7 s(100.00%) 1.0000 -0.0009 ---------------- non-Lewis ---------------------------------------------------- 26. (0.10775) BD*( 1) P 1- O 2 ( 82.59%) 0.9088* P 1 s( 23.02%)p 2.21( 50.91%)d 1.13( 26.08%) 0.0000 0.0000 0.4797 0.0058 -0.0020 0.0000 0.0229 0.0055 0.0000 0.5968 -0.2262 0.0000 -0.3156 0.0401 0.0244 -0.0174 -0.4457 -0.2438 -0.0419 ( 17.41%) -0.4173* O 2 s( 27.73%)p 2.60( 72.06%)d 0.01( 0.22%) 0.0000 0.5266 0.0001 0.0009 0.0248 -0.0059 -0.7517 -0.0050 0.3934 -0.0047 -0.0058 0.0101 -0.0367 -0.0259 0.0007 27. (0.10771) BD*( 1) P 1- O 4 ( 82.59%) 0.9088* P 1 s( 23.04%)p 2.21( 50.94%)d 1.13( 26.01%) 0.0000 0.0000 0.4800 0.0046 -0.0020 0.0000 0.5055 -0.1984 0.0000 -0.3182 0.1089 0.0000 -0.3160 0.0401 -0.2232 -0.3768 0.2376 0.1006 -0.0422 ( 17.41%) -0.4173* O 4 s( 27.74%)p 2.60( 72.04%)d 0.01( 0.22%) 0.0000 0.5267 0.0007 0.0009 -0.6633 -0.0018 0.3543 0.0074 0.3936 -0.0045 -0.0197 -0.0368 0.0098 0.0184 0.0006 28. (0.10770) BD*( 1) P 1- O 6 ( 82.58%) 0.9087* P 1 s( 23.02%)p 2.21( 50.90%)d 1.13( 26.08%) 0.0000 0.0000 0.4797 0.0063 -0.0021 0.0000 -0.5284 0.1933 0.0000 -0.2784 0.1167 0.0000 -0.3157 0.0402 0.1992 0.3945 0.2082 0.1428 -0.0419 ( 17.42%) -0.4174* O 6 s( 27.72%)p 2.60( 72.06%)d 0.01( 0.21%) 0.0000 0.5265 0.0002 0.0009 0.6385 0.0072 0.3976 -0.0020 0.3934 -0.0050 0.0255 0.0266 0.0269 0.0080 0.0006 29. (0.10593) BD*( 1) P 1- O 8 ( 74.85%) 0.8652* P 1 s( 30.95%)p 2.18( 67.51%)d 0.05( 1.54%) 0.0000 0.0000 0.5561 -0.0159 0.0011 0.0000 -0.0001 -0.0001 0.0000 0.0009 0.0006 0.0000 0.8168 -0.0888 -0.0001 -0.0001 0.0009 0.0004 0.1242 ( 25.15%) -0.5015* O 8 s( 30.56%)p 2.25( 68.85%)d 0.02( 0.59%) 0.0000 0.5525 -0.0195 0.0000 -0.0001 0.0000 0.0013 0.0000 -0.8297 -0.0083 0.0000 0.0000 -0.0001 0.0000 0.0771 30. (0.13110) BD*( 2) P 1- O 8 ( 91.91%) 0.9587* P 1 s( 0.00%)p 1.00( 55.21%)d 0.81( 44.79%) 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 -0.3529 -0.1537 0.0000 -0.5783 -0.2636 0.0000 0.0009 -0.0002 -0.0931 -0.3214 -0.5449 -0.1977 0.0002 ( 8.09%) -0.2845* O 8 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0006 0.0000 0.0000 -0.5106 0.0012 -0.8581 0.0030 -0.0009 0.0000 -0.0011 0.0274 0.0461 -0.0010 0.0001 31. (0.13126) BD*( 3) P 1- O 8 ( 91.91%) 0.9587* P 1 s( 0.00%)p 1.00( 55.20%)d 0.81( 44.80%) 0.0000 0.0000 0.0003 0.0007 0.0000 0.0000 0.5780 0.2639 0.0000 -0.3529 -0.1541 0.0000 0.0009 0.0000 0.1979 0.5450 -0.3213 -0.0930 0.0002 ( 8.09%) -0.2845* O 8 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0004 0.0000 0.0000 0.8581 -0.0031 -0.5106 0.0012 -0.0006 0.0000 0.0010 -0.0461 0.0274 -0.0011 0.0001 32. (0.00522) BD*( 1) O 2- H 3 ( 23.78%) 0.4877* O 2 s( 23.09%)p 3.32( 76.68%)d 0.01( 0.23%) 0.0000 -0.4803 0.0143 0.0020 -0.4796 -0.0075 -0.5829 -0.0270 -0.4429 0.0020 -0.0210 -0.0360 -0.0218 -0.0046 -0.0104 ( 76.22%) -0.8730* H 3 s(100.00%) -1.0000 0.0009 33. (0.00521) BD*( 1) O 4- H 5 ( 23.80%) 0.4879* O 4 s( 23.10%)p 3.32( 76.67%)d 0.01( 0.24%) 0.0000 -0.4803 0.0148 0.0021 -0.2655 -0.0196 0.7066 0.0194 -0.4429 0.0019 0.0063 -0.0010 0.0425 0.0207 -0.0106 ( 76.20%) -0.8729* H 5 s(100.00%) -1.0000 0.0009 34. (0.00522) BD*( 1) O 6- H 7 ( 23.77%) 0.4875* O 6 s( 23.10%)p 3.32( 76.67%)d 0.01( 0.23%) 0.0000 -0.4804 0.0144 0.0020 0.7445 0.0275 -0.1232 0.0074 -0.4432 0.0019 0.0142 0.0366 -0.0203 -0.0158 -0.0104 ( 76.23%) -0.8731* H 7 s(100.00%) -1.0000 0.0009 35. (0.03094) RY ( 1) P 1 s( 1.51%)p26.99( 40.62%)d38.45( 57.87%) 0.0000 0.0000 0.0016 0.1226 -0.0036 0.0000 0.0001 0.0008 0.0000 0.0000 -0.0005 0.0000 0.1833 0.6104 0.0015 -0.0011 0.0002 -0.0001 -0.7607 36. (0.01835) RY ( 2) P 1 s( 0.00%)p 1.00( 5.07%)d18.71( 94.93%) 0.0000 0.0000 0.0002 -0.0001 -0.0001 0.0000 0.0254 0.0798 0.0000 0.0696 0.1972 0.0000 -0.0002 -0.0007 0.0789 -0.1193 -0.4588 0.8475 -0.0007 37. (0.01831) RY ( 3) P 1 s( 0.00%)p 1.00( 5.03%)d18.87( 94.97%) 0.0000 0.0000 -0.0002 0.0035 -0.0003 0.0000 0.0700 0.1964 0.0000 -0.0256 -0.0788 0.0000 -0.0002 -0.0009 0.8475 -0.4592 0.1192 -0.0792 0.0024 38. (0.00488) RY ( 4) P 1 s( 3.32%)p17.24( 57.29%)d11.85( 39.38%) 0.0000 0.0000 0.0119 -0.1249 0.1322 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0005 0.0000 0.0024 -0.7569 0.0015 0.0000 0.0002 -0.0013 -0.6276 39. (0.00039) RY ( 5) P 1 s( 0.02%)p99.99( 78.55%)d99.99( 21.43%) 0.0000 0.0000 0.0001 0.0155 -0.0019 0.0000 0.0230 -0.8858 0.0000 0.0097 0.0145 0.0000 -0.0001 -0.0022 0.3647 0.2754 -0.0312 0.0664 0.0001 40. (0.00037) RY ( 6) P 1 s( 0.12%)p99.99( 78.48%)d99.99( 21.40%) 0.0000 0.0000 0.0002 0.0335 0.0066 0.0000 0.0090 0.0151 0.0000 -0.0232 0.8854 0.0000 -0.0003 -0.0043 0.0656 -0.0299 -0.2750 -0.3650 0.0015 41. (0.00032) RY ( 7) P 1 s( 99.20%)p 0.00( 0.29%)d 0.01( 0.50%) 0.0000 0.0000 0.0020 0.6940 0.7144 0.0000 -0.0003 0.0073 0.0000 0.0006 -0.0248 0.0000 -0.0046 -0.0473 -0.0077 -0.0014 0.0080 0.0101 0.0694 42. (0.00012) RY ( 8) P 1 s( 95.81%)p 0.04( 3.98%)d 0.00( 0.21%) 0.0000 0.0000 0.0010 0.6972 -0.6870 0.0000 -0.0003 0.0099 0.0000 0.0004 -0.0172 0.0000 -0.0011 -0.1986 -0.0085 -0.0024 0.0059 0.0065 -0.0440 43. (0.00186) RY ( 1) O 2 s( 75.95%)p 0.30( 22.42%)d 0.02( 1.63%) 0.0000 -0.0022 0.8710 -0.0292 0.0021 0.0742 0.0023 0.4492 0.0068 0.1301 -0.0902 -0.0135 -0.0495 -0.0462 -0.0582 44. (0.00086) RY ( 2) O 2 s( 0.21%)p99.99( 97.70%)d 9.75( 2.08%) 0.0000 0.0064 0.0432 -0.0153 -0.0035 -0.9855 0.0151 0.0370 0.0053 0.0646 -0.1075 -0.0710 -0.0484 0.0366 0.0237 45. (0.00054) RY ( 3) O 2 s( 9.76%)p 7.85( 76.56%)d 1.40( 13.68%) 0.0000 0.0115 0.3088 -0.0457 0.0140 -0.0070 0.0232 -0.4185 -0.0059 -0.7679 -0.2252 -0.0626 -0.1982 0.0181 0.2064 46. (0.00010) RY ( 4) O 2 s( 1.45%)p 9.13( 13.24%)d58.83( 85.31%) 0.0000 -0.0109 0.0955 -0.0726 -0.0019 -0.1000 -0.0199 -0.0387 0.0224 -0.3465 0.3364 -0.0717 0.5850 -0.1649 -0.6044 47. (0.00006) RY ( 5) O 2 s( 3.89%)p13.59( 52.87%)d11.12( 43.24%) 48. (0.00003) RY ( 6) O 2 s( 3.82%)p 0.23( 0.88%)d24.94( 95.30%) 49. (0.00002) RY ( 7) O 2 s( 4.33%)p 1.28( 5.54%)d20.82( 90.13%) 50. (0.00001) RY ( 8) O 2 s( 3.89%)p 0.82( 3.17%)d23.86( 92.93%) 51. (0.00000) RY ( 9) O 2 s( 43.13%)p 0.25( 10.88%)d 1.07( 45.99%) 52. (0.00000) RY (10) O 2 s( 53.63%)p 0.32( 17.36%)d 0.54( 29.01%) 53. (0.00056) RY ( 1) H 3 s(100.00%) 0.0009 1.0000 54. (0.00184) RY ( 1) O 4 s( 77.06%)p 0.28( 21.36%)d 0.02( 1.59%) 0.0000 -0.0018 0.8773 -0.0314 0.0015 0.3344 -0.0036 -0.2940 0.0070 0.1234 0.0051 -0.0334 0.0354 0.1012 -0.0568 55. (0.00088) RY ( 2) O 4 s( 0.43%)p99.99( 97.64%)d 4.46( 1.93%) 0.0000 0.0064 0.0632 -0.0169 0.0147 0.5175 -0.0044 0.8392 0.0051 0.0635 0.0818 -0.0085 0.0802 0.0749 0.0218 56. (0.00052) RY ( 3) O 4 s( 8.65%)p 8.91( 77.05%)d 1.65( 14.30%) 0.0000 0.0113 0.2903 -0.0454 0.0129 -0.3552 -0.0240 0.2029 -0.0063 -0.7761 0.1295 -0.1414 0.1592 0.1888 0.2128 57. (0.00010) RY ( 4) O 4 s( 1.28%)p11.34( 14.52%)d65.76( 84.20%) 0.0000 -0.0113 0.0841 -0.0749 -0.0165 0.0318 0.0119 0.0924 0.0216 -0.3671 -0.3149 0.5386 -0.2298 -0.2038 -0.5987 58. (0.00006) RY ( 5) O 4 s( 3.28%)p14.82( 48.63%)d14.65( 48.08%) 59. (0.00003) RY ( 6) O 4 s( 3.72%)p 0.26( 0.98%)d25.59( 95.30%) 60. (0.00002) RY ( 7) O 4 s( 3.98%)p 1.31( 5.21%)d22.83( 90.81%) 61. (0.00001) RY ( 8) O 4 s( 4.48%)p 0.63( 2.84%)d20.68( 92.68%) 62. (0.00000) RY ( 9) O 4 s( 21.36%)p 0.98( 20.95%)d 2.70( 57.69%) 63. (0.00000) RY (10) O 4 s( 75.82%)p 0.15( 11.48%)d 0.17( 12.71%) 64. (0.00055) RY ( 1) H 5 s(100.00%) 0.0009 1.0000 65. (0.00187) RY ( 1) O 6 s( 74.93%)p 0.31( 23.46%)d 0.02( 1.61%) 0.0000 -0.0025 0.8651 -0.0289 -0.0024 -0.4450 0.0006 -0.1361 0.0070 0.1343 0.0855 0.0506 0.0115 -0.0514 -0.0590 66. (0.00088) RY ( 2) O 6 s( 0.90%)p99.99( 96.91%)d 2.43( 2.19%) 0.0000 0.0073 0.0927 -0.0189 -0.0121 0.4814 -0.0103 -0.8571 0.0057 0.0501 0.0246 0.0768 -0.0360 -0.1159 0.0251 67. (0.00055) RY ( 3) O 6 s( 9.83%)p 7.86( 77.19%)d 1.32( 12.99%) 0.0000 0.0111 0.3101 -0.0444 -0.0267 0.3379 0.0010 0.2304 -0.0063 -0.7771 0.0926 0.1969 0.0438 -0.1980 0.2034 68. (0.00011) RY ( 4) O 6 s( 1.34%)p 9.83( 13.18%)d63.74( 85.48%) 0.0000 -0.0114 0.0913 -0.0703 0.0183 0.0673 0.0083 -0.0688 0.0219 -0.3488 -0.0237 -0.4705 -0.3495 0.3809 -0.6047 69. (0.00006) RY ( 5) O 6 s( 3.97%)p12.73( 50.57%)d11.45( 45.46%) 70. (0.00003) RY ( 6) O 6 s( 3.84%)p 0.24( 0.94%)d24.78( 95.22%) 71. (0.00002) RY ( 7) O 6 s( 4.16%)p 1.47( 6.14%)d21.54( 89.70%) 72. (0.00001) RY ( 8) O 6 s( 4.00%)p 1.03( 4.13%)d22.97( 91.87%) 73. (0.00000) RY ( 9) O 6 s( 64.24%)p 0.22( 14.31%)d 0.33( 21.45%) 74. (0.00000) RY (10) O 6 s( 32.85%)p 0.42( 13.81%)d 1.62( 53.34%) 75. (0.00057) RY ( 1) H 7 s(100.00%) 0.0009 1.0000 76. (0.00053) RY ( 1) O 8 s( 98.67%)p 0.01( 1.06%)d 0.00( 0.27%) 0.0000 0.0019 0.9933 -0.0005 -0.0001 -0.0118 0.0000 0.0020 -0.0162 -0.1007 -0.0004 -0.0017 0.0002 0.0002 0.0523 77. (0.00045) RY ( 2) O 8 s( 0.00%)p 1.00( 98.07%)d 0.02( 1.93%) 0.0000 0.0000 0.0046 0.0003 0.0052 0.5455 0.0079 0.8265 0.0001 -0.0012 0.0646 0.0582 0.1048 0.0274 0.0024 78. (0.00043) RY ( 3) O 8 s( 0.01%)p99.99( 98.07%)d99.99( 1.92%) 0.0000 0.0000 0.0111 -0.0019 0.0078 0.8264 -0.0051 -0.5456 -0.0002 -0.0001 0.0297 0.1019 -0.0554 -0.0698 0.0000 79. (0.00012) RY ( 4) O 8 s( 0.82%)p20.25( 16.70%)d99.99( 82.47%) 0.0000 0.0245 0.0873 -0.0051 -0.0001 0.0003 0.0000 0.0023 -0.0741 0.4019 0.0048 -0.0010 -0.0005 0.0004 -0.9081 80. (0.00004) RY ( 5) O 8 s( 0.00%)p 1.00( 1.56%)d62.93( 98.43%) 81. (0.00004) RY ( 6) O 8 s( 0.00%)p 1.00( 1.48%)d66.55( 98.52%) 82. (0.00002) RY ( 7) O 8 s( 0.01%)p51.00( 0.69%)d99.99( 99.30%) 83. (0.00002) RY ( 8) O 8 s( 0.05%)p15.21( 0.78%)d99.99( 99.17%) 84. (0.00001) RY ( 9) O 8 s( 6.60%)p11.76( 77.59%)d 2.40( 15.81%) 85. (0.00000) RY (10) O 8 s( 93.85%)p 0.06( 5.18%)d 0.01( 0.96%) 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 =============================================================================== 10. LP ( 1) O 2 -- -- 148.0 155.5 -- -- -- -- 11. LP ( 2) O 2 -- -- 57.2 162.6 -- -- -- -- 12. LP ( 1) O 4 -- -- 148.0 35.5 -- -- -- -- 13. LP ( 2) O 4 -- -- 57.2 42.6 -- -- -- -- 14. LP ( 1) O 6 -- -- 148.0 275.5 -- -- -- -- 15. LP ( 2) O 6 -- -- 57.2 282.6 -- -- -- -- 16. LP ( 1) O 8 -- -- 0.0 0.0 -- -- -- -- 17. BD ( 1) P 1- O 2 116.3 90.0 123.5 87.0 7.6 62.3 271.8 2.1 18. BD ( 1) P 1- O 4 116.3 330.0 123.4 327.0 7.5 62.3 151.8 2.1 19. BD ( 1) P 1- O 6 116.3 210.0 123.5 207.0 7.6 62.3 31.8 2.1 21. BD ( 2) P 1- O 8 0.0 0.0 54.4 258.0 54.4 90.6 59.2 89.4 22. BD ( 3) P 1- O 8 0.0 0.0 55.9 148.6 55.9 90.6 149.2 89.4 23. BD ( 1) O 2- H 3 58.2 50.0 59.6 50.7 1.5 -- -- -- 24. BD ( 1) O 4- H 5 58.2 290.0 59.6 290.7 1.5 -- -- -- 25. BD ( 1) O 6- H 7 58.2 170.0 59.6 170.7 1.5 -- -- -- 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 10. LP ( 1) O 2 28. BD*( 1) P 1- O 6 2.12 1.04 0.042 10. LP ( 1) O 2 29. BD*( 1) P 1- O 8 4.41 0.93 0.057 10. LP ( 1) O 2 31. BD*( 3) P 1- O 8 1.76 0.97 0.037 10. LP ( 1) O 2 35. RY ( 1) P 1 0.71 1.39 0.028 10. LP ( 1) O 2 37. RY ( 3) P 1 0.90 1.37 0.031 11. LP ( 2) O 2 27. BD*( 1) P 1- O 4 5.29 0.82 0.059 11. LP ( 2) O 2 28. BD*( 1) P 1- O 6 0.82 0.82 0.023 11. LP ( 2) O 2 29. BD*( 1) P 1- O 8 3.59 0.72 0.045 11. LP ( 2) O 2 31. BD*( 3) P 1- O 8 4.84 0.76 0.054 11. LP ( 2) O 2 35. RY ( 1) P 1 0.58 1.17 0.023 11. LP ( 2) O 2 36. RY ( 2) P 1 1.19 1.15 0.033 11. LP ( 2) O 2 37. RY ( 3) P 1 2.88 1.15 0.051 12. LP ( 1) O 4 26. BD*( 1) P 1- O 2 2.11 1.04 0.042 12. LP ( 1) O 4 29. BD*( 1) P 1- O 8 4.42 0.93 0.057 12. LP ( 1) O 4 30. BD*( 2) P 1- O 8 0.75 0.97 0.024 12. LP ( 1) O 4 31. BD*( 3) P 1- O 8 1.30 0.97 0.032 12. LP ( 1) O 4 35. RY ( 1) P 1 0.70 1.39 0.028 12. LP ( 1) O 4 37. RY ( 3) P 1 0.87 1.37 0.031 13. LP ( 2) O 4 26. BD*( 1) P 1- O 2 0.81 0.82 0.023 13. LP ( 2) O 4 28. BD*( 1) P 1- O 6 5.30 0.82 0.059 13. LP ( 2) O 4 29. BD*( 1) P 1- O 8 3.59 0.72 0.045 13. LP ( 2) O 4 30. BD*( 2) P 1- O 8 3.76 0.76 0.048 13. LP ( 2) O 4 31. BD*( 3) P 1- O 8 1.07 0.76 0.025 13. LP ( 2) O 4 35. RY ( 1) P 1 0.58 1.17 0.023 13. LP ( 2) O 4 36. RY ( 2) P 1 4.08 1.15 0.061 14. LP ( 1) O 6 27. BD*( 1) P 1- O 4 2.12 1.04 0.042 14. LP ( 1) O 6 29. BD*( 1) P 1- O 8 4.42 0.93 0.057 14. LP ( 1) O 6 30. BD*( 2) P 1- O 8 2.02 0.98 0.040 14. LP ( 1) O 6 35. RY ( 1) P 1 0.71 1.39 0.028 14. LP ( 1) O 6 36. RY ( 2) P 1 1.18 1.37 0.036 15. LP ( 2) O 6 26. BD*( 1) P 1- O 2 5.31 0.82 0.059 15. LP ( 2) O 6 27. BD*( 1) P 1- O 4 0.81 0.82 0.023 15. LP ( 2) O 6 29. BD*( 1) P 1- O 8 3.57 0.72 0.045 15. LP ( 2) O 6 30. BD*( 2) P 1- O 8 3.47 0.76 0.046 15. LP ( 2) O 6 31. BD*( 3) P 1- O 8 1.37 0.76 0.029 15. LP ( 2) O 6 35. RY ( 1) P 1 0.60 1.17 0.024 15. LP ( 2) O 6 36. RY ( 2) P 1 0.85 1.15 0.028 15. LP ( 2) O 6 37. RY ( 3) P 1 3.23 1.15 0.054 16. LP ( 1) O 8 26. BD*( 1) P 1- O 2 0.64 1.07 0.023 16. LP ( 1) O 8 27. BD*( 1) P 1- O 4 0.65 1.07 0.024 16. LP ( 1) O 8 28. BD*( 1) P 1- O 6 0.64 1.07 0.023 16. LP ( 1) O 8 35. RY ( 1) P 1 0.70 1.42 0.028 16. LP ( 1) O 8 38. RY ( 4) P 1 2.02 1.23 0.044 17. BD ( 1) P 1- O 2 26. BD*( 1) P 1- O 2 3.04 1.17 0.053 17. BD ( 1) P 1- O 2 27. BD*( 1) P 1- O 4 11.85 1.17 0.105 17. BD ( 1) P 1- O 2 28. BD*( 1) P 1- O 6 13.31 1.17 0.111 17. BD ( 1) P 1- O 2 29. BD*( 1) P 1- O 8 2.18 1.06 0.043 17. BD ( 1) P 1- O 2 30. BD*( 2) P 1- O 8 42.67 1.10 0.194 17. BD ( 1) P 1- O 2 31. BD*( 3) P 1- O 8 13.95 1.10 0.111 17. BD ( 1) P 1- O 2 33. BD*( 1) O 4- H 5 0.86 1.10 0.027 17. BD ( 1) P 1- O 2 40. RY ( 6) P 1 1.39 1.18 0.036 17. BD ( 1) P 1- O 2 43. RY ( 1) O 2 0.51 2.28 0.030 17. BD ( 1) P 1- O 2 50. RY ( 8) O 2 0.52 2.87 0.035 17. BD ( 1) P 1- O 2 82. RY ( 7) O 8 0.59 2.63 0.035 18. BD ( 1) P 1- O 4 26. BD*( 1) P 1- O 2 13.27 1.17 0.111 18. BD ( 1) P 1- O 4 27. BD*( 1) P 1- O 4 3.04 1.17 0.053 18. BD ( 1) P 1- O 4 28. BD*( 1) P 1- O 6 11.85 1.17 0.105 18. BD ( 1) P 1- O 4 29. BD*( 1) P 1- O 8 2.14 1.06 0.043 18. BD ( 1) P 1- O 4 31. BD*( 3) P 1- O 8 56.75 1.10 0.223 18. BD ( 1) P 1- O 4 34. BD*( 1) O 6- H 7 0.86 1.10 0.027 18. BD ( 1) P 1- O 4 39. RY ( 5) P 1 0.92 1.18 0.029 18. BD ( 1) P 1- O 4 54. RY ( 1) O 4 0.51 2.28 0.030 18. BD ( 1) P 1- O 4 61. RY ( 8) O 4 0.58 2.89 0.036 18. BD ( 1) P 1- O 4 65. RY ( 1) O 6 0.51 2.28 0.031 19. BD ( 1) P 1- O 6 26. BD*( 1) P 1- O 2 11.88 1.17 0.105 19. BD ( 1) P 1- O 6 27. BD*( 1) P 1- O 4 13.28 1.17 0.111 19. BD ( 1) P 1- O 6 28. BD*( 1) P 1- O 6 3.04 1.17 0.053 19. BD ( 1) P 1- O 6 29. BD*( 1) P 1- O 8 2.15 1.06 0.043 19. BD ( 1) P 1- O 6 30. BD*( 2) P 1- O 8 42.36 1.10 0.193 19. BD ( 1) P 1- O 6 31. BD*( 3) P 1- O 8 14.36 1.10 0.112 19. BD ( 1) P 1- O 6 32. BD*( 1) O 2- H 3 0.86 1.10 0.027 19. BD ( 1) P 1- O 6 39. RY ( 5) P 1 1.16 1.18 0.033 19. BD ( 1) P 1- O 6 65. RY ( 1) O 6 0.52 2.28 0.031 19. BD ( 1) P 1- O 6 83. RY ( 8) O 8 0.64 2.63 0.037 20. BD ( 1) P 1- O 8 26. BD*( 1) P 1- O 2 2.72 1.25 0.052 20. BD ( 1) P 1- O 8 27. BD*( 1) P 1- O 4 2.67 1.25 0.052 20. BD ( 1) P 1- O 8 28. BD*( 1) P 1- O 6 2.67 1.25 0.052 20. BD ( 1) P 1- O 8 35. RY ( 1) P 1 0.69 1.60 0.030 21. BD ( 2) P 1- O 8 26. BD*( 1) P 1- O 2 23.42 0.77 0.120 21. BD ( 2) P 1- O 8 28. BD*( 1) P 1- O 6 22.03 0.77 0.116 21. BD ( 2) P 1- O 8 30. BD*( 2) P 1- O 8 4.59 0.71 0.051 21. BD ( 2) P 1- O 8 40. RY ( 6) P 1 0.71 0.78 0.021 21. BD ( 2) P 1- O 8 43. RY ( 1) O 2 1.17 1.88 0.042 21. BD ( 2) P 1- O 8 50. RY ( 8) O 2 0.59 2.47 0.034 21. BD ( 2) P 1- O 8 65. RY ( 1) O 6 1.29 1.88 0.044 22. BD ( 3) P 1- O 8 26. BD*( 1) P 1- O 2 6.86 0.77 0.065 22. BD ( 3) P 1- O 8 27. BD*( 1) P 1- O 4 30.31 0.77 0.136 22. BD ( 3) P 1- O 8 28. BD*( 1) P 1- O 6 8.30 0.77 0.071 22. BD ( 3) P 1- O 8 31. BD*( 3) P 1- O 8 4.57 0.70 0.051 22. BD ( 3) P 1- O 8 39. RY ( 5) P 1 0.71 0.78 0.021 22. BD ( 3) P 1- O 8 54. RY ( 1) O 4 1.59 1.89 0.049 22. BD ( 3) P 1- O 8 61. RY ( 8) O 4 0.80 2.49 0.040 22. BD ( 3) P 1- O 8 62. RY ( 9) O 4 0.55 2.42 0.033 23. BD ( 1) O 2- H 3 28. BD*( 1) P 1- O 6 0.85 1.20 0.029 23. BD ( 1) O 2- H 3 30. BD*( 2) P 1- O 8 5.51 1.14 0.071 24. BD ( 1) O 4- H 5 26. BD*( 1) P 1- O 2 0.86 1.20 0.029 24. BD ( 1) O 4- H 5 31. BD*( 3) P 1- O 8 5.41 1.14 0.070 25. BD ( 1) O 6- H 7 27. BD*( 1) P 1- O 4 0.84 1.20 0.028 25. BD ( 1) O 6- H 7 30. BD*( 2) P 1- O 8 2.95 1.14 0.052 25. BD ( 1) O 6- H 7 31. BD*( 3) P 1- O 8 2.97 1.14 0.052 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (H3O4P) ------ Lewis -------------------------------------- 1. CR ( 1) P 1 2.00000 -74.12758 2. CR ( 2) P 1 1.99998 -9.82520 3. CR ( 3) P 1 1.99998 -4.86289 4. CR ( 4) P 1 1.99998 -4.86289 5. CR ( 5) P 1 1.99997 -4.86122 6. CR ( 1) O 2 2.00000 -19.19614 7. CR ( 1) O 4 2.00000 -19.19614 8. CR ( 1) O 6 2.00000 -19.19614 9. CR ( 1) O 8 2.00000 -19.11937 10. LP ( 1) O 2 1.96782 -0.56630 29(v),28(v),31(v),37(v) 35(v) 11. LP ( 2) O 2 1.92381 -0.35032 27(v),31(v),29(v),37(v) 36(v),28(v),35(v) 12. LP ( 1) O 4 1.96780 -0.56622 29(v),26(v),31(v),37(v) 30(v),35(v) 13. LP ( 2) O 4 1.92385 -0.35033 28(v),36(v),30(v),29(v) 31(v),26(v),35(v) 14. LP ( 1) O 6 1.96780 -0.56628 29(v),27(v),30(v),36(v) 35(v) 15. LP ( 2) O 6 1.92382 -0.35032 26(v),29(v),30(v),37(v) 31(v),36(v),27(v),35(v) 16. LP ( 1) O 8 1.97904 -0.59916 38(v),35(v),27(v),28(v) 26(v) 17. BD ( 1) P 1- O 2 1.91217 -0.69584 30(g),31(g),28(g),27(g) 26(g),29(g),40(g),33(v) 82(v),50(g),43(g) 18. BD ( 1) P 1- O 4 1.91205 -0.69583 31(g),26(g),28(g),27(g) 29(g),39(g),34(v),61(g) 65(v),54(g) 19. BD ( 1) P 1- O 6 1.91215 -0.69577 30(g),31(g),27(g),26(g) 28(g),29(g),39(g),32(v) 83(v),65(g) 20. BD ( 1) P 1- O 8 1.97892 -0.77816 26(g),27(g),28(g),35(g) 21. BD ( 2) P 1- O 8 1.93900 -0.29646 26(g),28(g),30(g),65(v) 43(v),40(g),50(v) 22. BD ( 3) P 1- O 8 1.93897 -0.29647 27(g),28(g),26(g),31(g) 54(v),61(v),39(g),62(v) 23. BD ( 1) O 2- H 3 1.98607 -0.73146 30(v),28(v) 24. BD ( 1) O 4- H 5 1.98611 -0.73148 31(v),26(v) 25. BD ( 1) O 6- H 7 1.98605 -0.73148 31(v),30(v),27(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) P 1- O 2 0.10775 0.47280 27. BD*( 1) P 1- O 4 0.10771 0.47225 28. BD*( 1) P 1- O 6 0.10770 0.47299 29. BD*( 1) P 1- O 8 0.10593 0.36502 30. BD*( 2) P 1- O 8 0.13110 0.40874 31. BD*( 3) P 1- O 8 0.13126 0.40825 32. BD*( 1) O 2- H 3 0.00522 0.40028 33. BD*( 1) O 4- H 5 0.00521 0.40094 34. BD*( 1) O 6- H 7 0.00522 0.39922 35. RY ( 1) P 1 0.03094 0.82375 36. RY ( 2) P 1 0.01835 0.80232 37. RY ( 3) P 1 0.01831 0.80162 38. RY ( 4) P 1 0.00488 0.62776 39. RY ( 5) P 1 0.00039 0.48103 40. RY ( 6) P 1 0.00037 0.48084 41. RY ( 7) P 1 0.00032 1.25522 42. RY ( 8) P 1 0.00012 2.34055 43. RY ( 1) O 2 0.00186 1.58335 44. RY ( 2) O 2 0.00086 1.01730 45. RY ( 3) O 2 0.00054 1.20813 46. RY ( 4) O 2 0.00010 1.88912 47. RY ( 5) O 2 0.00006 1.39468 48. RY ( 6) O 2 0.00003 1.79264 49. RY ( 7) O 2 0.00002 1.81904 50. RY ( 8) O 2 0.00001 2.17566 51. RY ( 9) O 2 0.00000 2.63790 52. RY (10) O 2 0.00000 2.67824 53. RY ( 1) H 3 0.00056 0.64261 54. RY ( 1) O 4 0.00184 1.58876 55. RY ( 2) O 4 0.00088 1.01614 56. RY ( 3) O 4 0.00052 1.20704 57. RY ( 4) O 4 0.00010 1.87327 58. RY ( 5) O 4 0.00006 1.44226 59. RY ( 6) O 4 0.00003 1.78793 60. RY ( 7) O 4 0.00002 1.81673 61. RY ( 8) O 4 0.00001 2.19522 62. RY ( 9) O 4 0.00000 2.12061 63. RY (10) O 4 0.00000 3.15030 64. RY ( 1) H 5 0.00055 0.64136 65. RY ( 1) O 6 0.00187 1.58070 66. RY ( 2) O 6 0.00088 1.02248 67. RY ( 3) O 6 0.00055 1.19890 68. RY ( 4) O 6 0.00011 1.88764 69. RY ( 5) O 6 0.00006 1.42222 70. RY ( 6) O 6 0.00003 1.80016 71. RY ( 7) O 6 0.00002 1.80745 72. RY ( 8) O 6 0.00001 2.15098 73. RY ( 9) O 6 0.00000 2.88732 74. RY (10) O 6 0.00000 2.43311 75. RY ( 1) H 7 0.00057 0.64395 76. RY ( 1) O 8 0.00053 1.88354 77. RY ( 2) O 8 0.00045 1.12513 78. RY ( 3) O 8 0.00043 1.12347 79. RY ( 4) O 8 0.00012 1.82826 80. RY ( 5) O 8 0.00004 1.84325 81. RY ( 6) O 8 0.00004 1.84292 82. RY ( 7) O 8 0.00002 1.93292 83. RY ( 8) O 8 0.00002 1.93313 84. RY ( 9) O 8 0.00001 1.45915 85. RY (10) O 8 0.00000 3.71215 ------------------------------- Total Lewis 49.20535 ( 98.4107%) Valence non-Lewis 0.70711 ( 1.4142%) Rydberg non-Lewis 0.08755 ( 0.1751%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 4 2 6 2 8 1 END BOND S 1 2 S 1 4 S 1 6 T 1 8 S 2 3 S 4 5 S 6 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1364054 words of 99966136 available Possible hypervalency at atom 1; restart with full density matrix 4 candidate reference structure(s) calculated by SR LEWIS Additional candidate reference structure taken from NBO search Initial loops searched 22 bonding pattern(s); 5 were retained Delocalization list threshold set to 2.24 kcal/mol for reference 1 Delocalization list threshold set to 1.70 kcal/mol for reference 2 Delocalization list threshold set to 1.00 kcal/mol for reference 3 Delocalization list threshold set to 1.00 kcal/mol for reference 4 Delocalization list threshold set to 1.00 kcal/mol for reference 5 Reference 1: rho*=1.20184, f(w)=0.31335 converged after 20 iterations Reference 2: rho*=1.18798, f(w)=0.38450 converged after 21 iterations Reference 3: rho*=0.88783, f(w)=0.78028 converged after 31 iterations Reference 4: rho*=0.79465, f(w)=0.86351 converged after 42 iterations Reference 5: rho*=1.11646, f(w)=0.69518 converged after 35 iterations Multi-ref( 5): D(W)=0.01957, F(W)=0.06697 converged after 230 iterations 3 reference structures have low weight (<35.0% of 31.6%); discarded Multi-ref( 2): D(W)=0.01970, F(W)=0.06056 converged after 211 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 3 0.41432 0.88783 0.05255 0.78028 0.89271 0.89271 4 0.58568 0.79465 0.03982 0.86351 0.92046 0.92046 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 ---- --- --- --- --- --- --- --- --- 1. P 0 1 0 1 0 1 0 3 2. O 1 2 1 0 0 0 0 0 3. H 0 1 0 0 0 0 0 0 4. O 1 0 0 2 1 0 0 0 5. H 0 0 0 1 0 0 0 0 6. O 1 0 0 0 0 2 1 0 7. H 0 0 0 0 0 1 0 0 8. O 3 0 0 0 0 0 0 1 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 37.59 2* 26.55 ( P 1- O 8), ( P 1- O 8), O 8, O 8 3 (2) 2.83 ( P 1- O 4), ( P 1- O 8), O 4, O 8 4 (2) 2.78 ( P 1- O 6), ( P 1- O 8), O 6, O 8 5 (2) 2.73 ( P 1- O 2), ( P 1- O 8), O 2, O 8 6 (5) 2.30 P 1- O 4, ( P 1- O 8), ( O 4), O 8 7 (5) 2.20 P 1- O 6, ( P 1- O 8), ( O 6), O 8 8 (4) 1.70 P 1- O 2, ( P 1- O 8), ( O 2), O 8 9 (3) 1.54 ( P 1- O 6), ( P 1- O 8), P 1, O 6 10 (3) 1.47 ( P 1- O 2), ( P 1- O 8), P 1, O 2 11 (3) 1.44 ( P 1- O 6), ( P 1- O 8), P 1, O 8 12 (3) 1.39 ( P 1- O 2), ( P 1- O 8), P 1, O 8 13 (2) 1.25 ( P 1- O 4), ( P 1- O 8), P 1, O 8 14 1.01 P 1- O 2, ( P 1- O 4), ( O 2), O 4 15 (2) 0.82 ( P 1- O 4), ( P 1- O 8), P 1, O 4 16 (2) 0.74 P 1- O 2, ( P 1- O 8), ( P 1- O 8), ( P 1- O 8), ( O 2), O 8, O 8, O 8 17 (2) 0.74 P 1- O 6, ( P 1- O 8), ( P 1- O 8), ( P 1- O 8), ( O 6), O 8, O 8, O 8 18 (2) 0.70 P 1- O 4, ( P 1- O 8), ( P 1- O 8), ( P 1- O 8), ( O 4), O 8, O 8, O 8 19 0.66 ( P 1- O 2), ( P 1- O 4), P 1, O 2 20 0.61 ( P 1- O 4), ( P 1- O 6), P 1, O 4 21 (2) 0.59 ( P 1- O 2), P 1- O 4, ( P 1- O 8), ( P 1- O 8), O 2, ( O 4), O 8, O 8 22 (2) 0.56 P 1- O 2, ( P 1- O 6), ( P 1- O 8), ( P 1- O 8), ( O 2), O 6, O 8, O 8 23 (2) 0.55 ( P 1- O 4), P 1- O 6, ( P 1- O 8), ( P 1- O 8), O 4, ( O 6), O 8, O 8 24 0.55 ( P 1- O 4), ( P 1- O 6), P 1, O 6 25 0.53 ( P 1- O 2), ( P 1- O 6), P 1, O 6 26 0.53 ( P 1- O 2), ( P 1- O 4), P 1, O 4 27 0.53 ( P 1- O 2), P 1- O 6, ( P 1- O 8), ( P 1- O 8), O 2, ( O 6), O 8, O 8 28 0.52 P 1- O 4, ( P 1- O 6), ( P 1- O 8), ( P 1- O 8), ( O 4), O 6, O 8, O 8 29 0.52 P 1- O 2, ( P 1- O 4), ( P 1- O 8), ( P 1- O 8), ( O 2), O 4, O 8, O 8 30 0.47 ( P 1- O 2), P 1- O 6, O 2, ( O 6) 31 0.40 ( P 1- O 2), ( P 1- O 6), P 1, O 2 32 0.40 P 1- O 4, ( P 1- O 6), ( O 4), O 6 33 (2) 0.30 P 1- O 6, ( P 1- O 8), ( O 6- H 7), O 8 34 0.29 ( P 1- O 4), P 1- O 6, O 4, ( O 6) 35 0.29 P 1- O 4, ( P 1- O 8), ( O 4- H 5), O 8 36 0.29 P 1- O 2, ( P 1- O 8), ( O 2- H 3), O 8 37 0.27 ( P 1- O 2), P 1- O 4, O 2, ( O 4) 38 0.25 P 1- O 2, ( P 1- O 6), ( O 2), O 6 39 0.10 ( P 1- O 4), P 1- O 6, ( P 1- O 8), ( P 1- O 8), ( O 6- H 7), O 4, O 8, O 8 40-53 0.98 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. P t 0.1205 0.9508 0.0000 0.9500 0.0000 0.9511 0.0000 2.0784 c --- 0.3422 0.0000 0.3419 0.0000 0.3423 0.0000 0.6459 i --- 0.6085 0.0000 0.6081 0.0000 0.6088 0.0000 1.4324 2. O t 0.9508 2.0264 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.3422 --- 0.4740 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.6085 --- 0.5225 0.0000 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.4740 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.5225 --- 0.0000 0.0000 0.0000 0.0000 0.0000 4. O t 0.9500 0.0000 0.0000 2.0266 0.9964 0.0000 0.0000 0.0000 c 0.3419 0.0000 0.0000 --- 0.4743 0.0000 0.0000 0.0000 i 0.6081 0.0000 0.0000 --- 0.5221 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9964 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.4743 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.5221 --- 0.0000 0.0000 0.0000 6. O t 0.9511 0.0000 0.0000 0.0000 0.0000 2.0264 0.9960 0.0000 c 0.3423 0.0000 0.0000 0.0000 0.0000 --- 0.4735 0.0000 i 0.6088 0.0000 0.0000 0.0000 0.0000 --- 0.5225 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9960 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.4735 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.5225 --- 0.0000 8. O t 2.0784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8810 c 0.6459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 1.4324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. P 4.9303 1.6724 3.2579 2. O 1.9472 0.8162 1.1310 3. H 0.9964 0.4740 0.5225 4. O 1.9464 0.8163 1.1302 5. H 0.9964 0.4743 0.5221 6. O 1.9471 0.8158 1.1313 7. H 0.9960 0.4735 0.5225 8. O 2.0784 0.6459 1.4324 $NRTSTR STR ! Wgt = 37.59% LONE 2 2 4 2 6 2 8 1 END BOND S 1 2 S 1 4 S 1 6 T 1 8 S 2 3 S 4 5 S 6 7 END END STR ! Wgt = 26.55% LONE 2 2 4 2 6 2 8 3 END BOND S 1 2 S 1 4 S 1 6 S 1 8 S 2 3 S 4 5 S 6 7 END END $END Maximum scratch memory used by NBO was 1602598 words Maximum scratch memory used by G09NBO was 45118 words Read Unf file /scratch/webmo-13362/112354/Gau-18105.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title H3O4P phosphoric acid C3 NAtoms= 8 NBasis= 85 NBsUse= 85 ICharg= 0 Multip= 1 NE= 50 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= 8 LenBuf= 4000 N= 8 0 0 0 0 Recovered energy= -644.131506098 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-8\SP\RB3LYP\6-31G(d)\H3O4P1\BESSELMAN\24-Apr-2017\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ H3O4P phosphoric acid C3\\0,1\P\O,1,1.611033236\H,2,0.971619132,1,110. 4518354\O,1,1.611033367,2,101.8217999,3,-91.90698145,0\H,4,0.971619042 ,1,110.4518189,2,163.1621521,0\O,1,1.611033367,2,101.8217999,3,163.162 1308,0\H,6,0.971618804,1,110.4518258,2,-91.90698771,0\O,1,1.478813,2,1 16.3318835,3,35.62757466,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-644 .1315061\RMSD=2.992e-09\Dipole=-0.0048936,0.0035071,0.0029797\Quadrupo le=-2.2993586,0.7080755,1.5912831,4.431116,3.764823,-2.69809\PG=C03 [C 3(P1O1),X(H3O3)]\\@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 1 minutes 11.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 14:05:49 2017.