Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4784. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cmb1517\1styearlab\CBrown_ph5_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------------------- CBrown_ph5_optf_pop.gjf ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0. 0. 0. H 0. 1.35 0. H 0. 0. -1.35 H 0. 0. 1.35 H -1.16913 -0.675 0. H 1.16913 -0.675 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.35 estimate D2E/DX2 ! ! R2 R(1,3) 1.35 estimate D2E/DX2 ! ! R3 R(1,4) 1.35 estimate D2E/DX2 ! ! R4 R(1,5) 1.35 estimate D2E/DX2 ! ! R5 R(1,6) 1.35 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A9 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A10 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -90.0 estimate D2E/DX2 ! ! D4 D(2,1,6,4) 90.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,6,5) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 33 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.350000 0.000000 3 1 0 0.000000 0.000000 -1.350000 4 1 0 0.000000 0.000000 1.350000 5 1 0 -1.169134 -0.675000 0.000000 6 1 0 1.169134 -0.675000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 H 1.350000 0.000000 3 H 1.350000 1.909188 0.000000 4 H 1.350000 1.909188 2.700000 0.000000 5 H 1.350000 2.338269 1.909188 1.909188 0.000000 6 H 1.350000 2.338269 1.909188 1.909188 2.338269 6 6 H 0.000000 Stoichiometry H5P Framework group D3H[O(P),C3(H.H),3C2(H)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.350000 0.000000 3 1 0 0.000000 0.000000 1.350000 4 1 0 0.000000 0.000000 -1.350000 5 1 0 1.169134 -0.675000 0.000000 6 1 0 -1.169134 -0.675000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 91.7156105 78.6133804 78.6133804 Standard basis: 6-31G(d,p) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 44 basis functions, 87 primitive gaussians, 44 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.9367035673 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 44 RedAO= T EigKep= 1.50D-02 NBF= 21 3 10 10 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 21 3 10 10 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (A2") (E') (E') (A1') (A2") (E') (E') (A1') Virtual (E') (E') (A1') (A2") (E') (E') (A2") (A1') (E") (E") (A1') (E') (E') (A1') (A2") (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=1386445. 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) = -344.231645856 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0021 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') Virtual (E') (E') (A1') (A2") (E') (E') (A2") (A1') (A1') (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -77.11358 -6.58395 -4.74676 -4.74676 -4.74245 Alpha occ. eigenvalues -- -0.70620 -0.43651 -0.43651 -0.43291 -0.21084 Alpha virt. eigenvalues -- 0.05693 0.05693 0.10814 0.24762 0.25768 Alpha virt. eigenvalues -- 0.25768 0.28765 0.39187 0.56008 0.58833 Alpha virt. eigenvalues -- 0.58833 0.68410 0.68410 0.94777 1.10775 Alpha virt. eigenvalues -- 1.14683 1.14683 1.39525 1.92729 2.01118 Alpha virt. eigenvalues -- 2.01118 2.05490 2.05490 2.11356 2.28389 Alpha virt. eigenvalues -- 2.28389 2.37016 2.37016 2.60983 2.80651 Alpha virt. eigenvalues -- 2.99397 2.99397 3.08091 3.70429 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--O Eigenvalues -- -77.11358 -6.58395 -4.74676 -4.74676 -4.74245 1 1 P 1S 0.99625 -0.27413 0.00000 0.00000 0.00000 2 2S 0.01418 1.02338 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.99181 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99181 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.99191 6 3S -0.02723 0.07886 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.02859 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02859 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.02815 10 4S 0.00535 -0.02627 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00781 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00781 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00745 14 5XX 0.00962 -0.01923 0.00000 -0.00079 0.00000 15 5YY 0.00962 -0.01923 0.00000 0.00079 0.00000 16 5ZZ 0.00972 -0.01981 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 -0.00091 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00016 -0.00094 0.00000 -0.00146 0.00000 21 2S -0.00058 0.00383 0.00000 0.00087 0.00000 22 3PX 0.00000 0.00000 -0.00032 0.00000 0.00000 23 3PY 0.00020 -0.00045 0.00000 -0.00014 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00048 25 3 H 1S 0.00011 -0.00075 0.00000 0.00000 -0.00122 26 2S -0.00051 0.00335 0.00000 0.00000 0.00071 27 3PX 0.00000 0.00000 -0.00050 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 -0.00050 0.00000 29 3PZ 0.00022 -0.00049 0.00000 0.00000 -0.00029 30 4 H 1S 0.00011 -0.00075 0.00000 0.00000 0.00122 31 2S -0.00051 0.00335 0.00000 0.00000 -0.00071 32 3PX 0.00000 0.00000 -0.00050 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 -0.00050 0.00000 34 3PZ -0.00022 0.00049 0.00000 0.00000 -0.00029 35 5 H 1S 0.00016 -0.00094 -0.00127 0.00073 0.00000 36 2S -0.00058 0.00383 0.00075 -0.00043 0.00000 37 3PX 0.00017 -0.00039 -0.00018 -0.00008 0.00000 38 3PY -0.00010 0.00022 -0.00008 -0.00027 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00048 40 6 H 1S 0.00016 -0.00094 0.00127 0.00073 0.00000 41 2S -0.00058 0.00383 -0.00075 -0.00043 0.00000 42 3PX -0.00017 0.00039 -0.00018 0.00008 0.00000 43 3PY -0.00010 0.00022 0.00008 -0.00027 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00048 6 7 8 9 10 (A1')--O (E')--O (E')--O (A2")--O (A1')--O Eigenvalues -- -0.70620 -0.43651 -0.43651 -0.43291 -0.21084 1 1 P 1S 0.06673 0.00000 0.00000 0.00000 0.00115 2 2S -0.30297 0.00000 0.00000 0.00000 0.00001 3 2PX 0.00000 -0.19936 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.19936 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.20826 0.00000 6 3S 0.63168 0.00000 0.00000 0.00000 0.02577 7 3PX 0.00000 0.48824 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.48824 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.50834 0.00000 10 4S 0.15416 0.00000 0.00000 0.00000 -0.10848 11 4PX 0.00000 0.09258 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.09258 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.14145 0.00000 14 5XX -0.01209 0.00000 -0.05621 0.00000 -0.09673 15 5YY -0.01209 0.00000 0.05621 0.00000 -0.09673 16 5ZZ -0.01154 0.00000 0.00000 0.00000 0.20445 17 5XY 0.00000 -0.06491 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.11531 0.00000 0.27661 0.00000 -0.16490 21 2S 0.04838 0.00000 0.24347 0.00000 -0.27100 22 3PX 0.00000 0.00412 0.00000 0.00000 0.00000 23 3PY -0.01192 0.00000 -0.01235 0.00000 0.00278 24 3PZ 0.00000 0.00000 0.00000 0.00563 0.00000 25 3 H 1S 0.10062 0.00000 0.00000 0.22448 0.24810 26 2S 0.03736 0.00000 0.00000 0.15499 0.47340 27 3PX 0.00000 0.00417 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00417 0.00000 0.00000 29 3PZ -0.00959 0.00000 0.00000 -0.01299 -0.00092 30 4 H 1S 0.10062 0.00000 0.00000 -0.22448 0.24810 31 2S 0.03736 0.00000 0.00000 -0.15499 0.47340 32 3PX 0.00000 0.00417 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00417 0.00000 0.00000 34 3PZ 0.00959 0.00000 0.00000 -0.01299 0.00092 35 5 H 1S 0.11531 0.23955 -0.13831 0.00000 -0.16490 36 2S 0.04838 0.21085 -0.12174 0.00000 -0.27100 37 3PX -0.01032 -0.00823 0.00713 0.00000 0.00240 38 3PY 0.00596 0.00713 0.00001 0.00000 -0.00139 39 3PZ 0.00000 0.00000 0.00000 0.00563 0.00000 40 6 H 1S 0.11531 -0.23955 -0.13831 0.00000 -0.16490 41 2S 0.04838 -0.21085 -0.12174 0.00000 -0.27100 42 3PX 0.01032 -0.00823 -0.00713 0.00000 -0.00240 43 3PY 0.00596 -0.00713 0.00001 0.00000 -0.00139 44 3PZ 0.00000 0.00000 0.00000 0.00563 0.00000 11 12 13 14 15 (E')--V (E')--V (A1')--V (A2")--V (E')--V Eigenvalues -- 0.05693 0.05693 0.10814 0.24762 0.25768 1 1 P 1S 0.00000 0.00000 0.06580 0.00000 0.00000 2 2S 0.00000 0.00000 -0.21432 0.00000 0.00000 3 2PX -0.10908 0.00000 0.00000 0.00000 -0.27746 4 2PY 0.00000 -0.10908 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.17654 0.00000 6 3S 0.00000 0.00000 1.07669 0.00000 0.00000 7 3PX 0.32269 0.00000 0.00000 0.00000 1.18975 8 3PY 0.00000 0.32269 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.79829 0.00000 10 4S 0.00000 0.00000 1.47454 0.00000 0.00000 11 4PX 1.55682 0.00000 0.00000 0.00000 -1.10096 12 4PY 0.00000 1.55682 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 2.78101 0.00000 14 5XX 0.00000 0.15606 0.01394 0.00000 0.00000 15 5YY 0.00000 -0.15606 0.01394 0.00000 0.00000 16 5ZZ 0.00000 0.00000 -0.01507 0.00000 0.00000 17 5XY 0.18020 0.00000 0.00000 0.00000 -0.03556 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 -0.16193 -0.05895 0.00000 0.00000 21 2S 0.00000 -1.39385 -0.82168 0.00000 0.00000 22 3PX 0.02846 0.00000 0.00000 0.00000 0.00573 23 3PY 0.00000 -0.00004 -0.00961 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00322 0.00000 25 3 H 1S 0.00000 0.00000 -0.04518 -0.12894 0.00000 26 2S 0.00000 0.00000 -0.70864 -1.30087 0.00000 27 3PX 0.00581 0.00000 0.00000 0.00000 0.00646 28 3PY 0.00000 0.00581 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 -0.00949 0.02513 0.00000 30 4 H 1S 0.00000 0.00000 -0.04518 0.12894 0.00000 31 2S 0.00000 0.00000 -0.70864 1.30087 0.00000 32 3PX 0.00581 0.00000 0.00000 0.00000 0.00646 33 3PY 0.00000 0.00581 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00949 0.02513 0.00000 35 5 H 1S -0.14023 0.08096 -0.05895 0.00000 0.06524 36 2S -1.20711 0.69692 -0.82168 0.00000 -0.16491 37 3PX 0.00709 0.01234 -0.00832 0.00000 -0.01929 38 3PY 0.01234 0.02134 0.00480 0.00000 0.01444 39 3PZ 0.00000 0.00000 0.00000 0.00322 0.00000 40 6 H 1S 0.14023 0.08096 -0.05895 0.00000 -0.06524 41 2S 1.20711 0.69692 -0.82168 0.00000 0.16491 42 3PX 0.00709 -0.01234 0.00832 0.00000 -0.01929 43 3PY -0.01234 0.02134 0.00480 0.00000 -0.01444 44 3PZ 0.00000 0.00000 0.00000 0.00322 0.00000 16 17 18 19 20 (E')--V (A2")--V (A1')--V (A1')--V (E")--V Eigenvalues -- 0.25768 0.28765 0.39187 0.56008 0.58833 1 1 P 1S 0.00000 0.00000 -0.03890 0.00022 0.00000 2 2S 0.00000 0.00000 -0.17969 0.00015 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.27746 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.23446 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -1.70674 0.01802 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.18975 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.94346 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 6.94749 -0.10855 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -1.10096 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -2.07266 0.00000 0.00000 0.00000 14 5XX -0.03080 0.00000 0.01216 0.30676 0.00000 15 5YY 0.03080 0.00000 0.01216 0.30676 0.00000 16 5ZZ 0.00000 0.00000 -0.05320 -0.63973 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.92098 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.07534 0.00000 -0.17776 0.22926 0.00000 21 2S -0.19042 0.00000 -1.62038 -0.59904 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.02763 0.00000 0.01675 -0.00983 0.00000 24 3PZ 0.00000 -0.01936 0.00000 0.00000 0.00000 25 3 H 1S 0.00000 0.09966 -0.09260 -0.37128 0.00000 26 2S 0.00000 2.11776 -1.45488 0.99919 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.09027 28 3PY 0.00646 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00785 0.01458 0.00113 0.00000 30 4 H 1S 0.00000 -0.09966 -0.09260 -0.37128 0.00000 31 2S 0.00000 -2.11776 -1.45488 0.99919 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00000 -0.09027 33 3PY 0.00646 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00785 -0.01458 -0.00113 0.00000 35 5 H 1S -0.03767 0.00000 -0.17776 0.22926 0.00000 36 2S 0.09521 0.00000 -1.62038 -0.59904 0.00000 37 3PX 0.01444 0.00000 0.01451 -0.00851 0.00000 38 3PY -0.00261 0.00000 -0.00837 0.00491 0.00000 39 3PZ 0.00000 -0.01936 0.00000 0.00000 0.08487 40 6 H 1S -0.03767 0.00000 -0.17776 0.22926 0.00000 41 2S 0.09521 0.00000 -1.62038 -0.59904 0.00000 42 3PX -0.01444 0.00000 -0.01451 0.00851 0.00000 43 3PY -0.00261 0.00000 -0.00837 0.00491 0.00000 44 3PZ 0.00000 -0.01936 0.00000 0.00000 -0.08487 21 22 23 24 25 (E")--V (E')--V (E')--V (A1')--V (A2")--V Eigenvalues -- 0.58833 0.68410 0.68410 0.94777 1.10775 1 1 P 1S 0.00000 0.00000 0.00000 -0.04950 0.00000 2 2S 0.00000 0.00000 0.00000 0.07844 0.00000 3 2PX 0.00000 0.07887 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.07887 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.15016 6 3S 0.00000 0.00000 0.00000 -1.24974 0.00000 7 3PX 0.00000 -0.27355 0.00000 0.00000 0.00000 8 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0.00000 0.00001 0.23401 36 2S -0.08855 0.00009 0.00003 0.00003 0.15484 37 3PX -0.00008 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 40 6 H 1S -0.01761 0.00001 0.00000 0.00001 0.00001 41 2S -0.08855 0.00009 0.00003 0.00003 0.00169 42 3PX -0.00008 0.00000 0.00000 0.00000 0.00000 43 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.27015 37 3PX 0.00000 0.00046 38 3PY 0.00000 0.00000 0.00018 39 3PZ 0.00000 0.00000 0.00000 0.00006 40 6 H 1S 0.00169 0.00000 0.00000 0.00000 0.23401 41 2S 0.01912 0.00002 0.00000 0.00000 0.15484 42 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 2S 0.27015 42 3PX 0.00000 0.00046 43 3PY 0.00000 0.00000 0.00018 44 3PZ 0.00000 0.00000 0.00000 0.00006 Gross orbital populations: 1 1 1 P 1S 1.99856 2 2S 1.98886 3 2PX 1.98976 4 2PY 1.98976 5 2PZ 1.99052 6 3S 1.17919 7 3PX 0.81386 8 3PY 0.81386 9 3PZ 0.88812 10 4S 0.26094 11 4PX 0.14758 12 4PY 0.14758 13 4PZ 0.23770 14 5XX 0.03234 15 5YY 0.03234 16 5ZZ 0.15496 17 5XY 0.03014 18 5XZ 0.00000 19 5YZ 0.00000 20 2 H 1S 0.54792 21 2S 0.46372 22 3PX 0.00057 23 3PY 0.00718 24 3PZ 0.00118 25 3 H 1S 0.57523 26 2S 0.53762 27 3PX 0.00082 28 3PY 0.00082 29 3PZ 0.00663 30 4 H 1S 0.57523 31 2S 0.53762 32 3PX 0.00082 33 3PY 0.00082 34 3PZ 0.00663 35 5 H 1S 0.54792 36 2S 0.46372 37 3PX 0.00553 38 3PY 0.00222 39 3PZ 0.00118 40 6 H 1S 0.54792 41 2S 0.46372 42 3PX 0.00553 43 3PY 0.00222 44 3PZ 0.00118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.936587 0.403800 0.274040 0.274040 0.403800 0.403800 2 H 0.403800 0.814558 -0.121454 -0.121454 0.022559 0.022559 3 H 0.274040 -0.121454 1.154603 0.056836 -0.121454 -0.121454 4 H 0.274040 -0.121454 0.056836 1.154603 -0.121454 -0.121454 5 H 0.403800 0.022559 -0.121454 -0.121454 0.814558 0.022559 6 H 0.403800 0.022559 -0.121454 -0.121454 0.022559 0.814558 Mulliken charges: 1 1 P 0.303934 2 H -0.020567 3 H -0.121116 4 H -0.121116 5 H -0.020567 6 H -0.020567 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 Electronic spatial extent (au): = 70.7962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9358 YY= -15.9358 ZZ= -19.5825 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2156 YY= 1.2156 ZZ= -2.4311 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4790 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.4790 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.9271 YYYY= -33.9271 ZZZZ= -53.9407 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.3090 XXZZ= -12.7354 YYZZ= -12.7354 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.193670356733D+01 E-N=-8.810296137179D+02 KE= 3.435024711278D+02 Symmetry A1 KE= 2.800372405321D+02 Symmetry A2 KE= 1.939994501167D-31 Symmetry B1 KE= 3.170985027300D+01 Symmetry B2 KE= 3.175538032268D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -77.113577 106.045671 2 (A1')--O -6.583949 15.683781 3 (E')--O -4.746759 14.710573 4 (E')--O -4.746759 14.710573 5 (A2")--O -4.742448 14.712845 6 (A1')--O -0.706204 1.617463 7 (E')--O -0.436513 1.144352 8 (E')--O -0.436513 1.144352 9 (A2")--O -0.432910 1.164845 10 (A1')--O -0.210841 0.816781 11 (E')--V 0.056926 0.768803 12 (E')--V 0.056926 0.768803 13 (A1')--V 0.108144 1.714154 14 (A2")--V 0.247621 0.995933 15 (E')--V 0.257680 1.778066 16 (E')--V 0.257680 1.778066 17 (A2")--V 0.287650 1.577012 18 (A1')--V 0.391871 0.868571 19 (A1')--V 0.560075 1.375491 20 (E")--V 0.588329 1.814690 21 (E")--V 0.588329 1.814690 22 (E')--V 0.684097 1.754228 23 (E')--V 0.684097 1.754228 24 (A1')--V 0.947769 2.644682 25 (A2")--V 1.107750 2.618067 26 (E')--V 1.146832 2.707488 27 (E')--V 1.146832 2.707488 28 (A1')--V 1.395250 2.868603 29 (A2')--V 1.927293 2.752752 30 (E")--V 2.011176 2.817300 31 (E")--V 2.011176 2.817300 32 (E')--V 2.054903 2.873379 33 (E')--V 2.054903 2.873379 34 (A2")--V 2.113555 2.945999 35 (E')--V 2.283890 3.155484 36 (E')--V 2.283890 3.155484 37 (E")--V 2.370158 3.275248 38 (E")--V 2.370158 3.275248 39 (A1')--V 2.609829 4.174140 40 (A2")--V 2.806514 4.146216 41 (E')--V 2.993971 4.523166 42 (E')--V 2.993971 4.523166 43 (A1')--V 3.080907 5.513985 44 (A1')--V 3.704294 9.447559 Total kinetic energy from orbitals= 3.435024711277D+02 ******************************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 Analyzing the SCF density Job title: CBrown_ph5_optf_pop.gjf Storage needed: 6104 in NPA, 7931 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.44979 2 P 1 S Cor( 2S) 1.99915 -7.05052 3 P 1 S Val( 3S) 1.18357 -0.40822 4 P 1 S Ryd( 4S) 0.00079 0.41009 5 P 1 S Ryd( 5S) 0.00000 3.50914 6 P 1 px Cor( 2p) 1.99991 -4.73626 7 P 1 px Val( 3p) 1.02542 -0.09764 8 P 1 px Ryd( 4p) 0.00015 0.22623 9 P 1 py Cor( 2p) 1.99991 -4.73626 10 P 1 py Val( 3p) 1.02542 -0.09764 11 P 1 py Ryd( 4p) 0.00015 0.22623 12 P 1 pz Cor( 2p) 1.99985 -4.73102 13 P 1 pz Val( 3p) 1.14076 -0.01596 14 P 1 pz Ryd( 4p) 0.00054 0.25278 15 P 1 dxy Ryd( 3d) 0.01039 0.88069 16 P 1 dxz Ryd( 3d) 0.00000 0.63574 17 P 1 dyz Ryd( 3d) 0.00000 0.63574 18 P 1 dx2y2 Ryd( 3d) 0.01039 0.88069 19 P 1 dz2 Ryd( 3d) 0.05809 1.05712 20 H 2 S Val( 1S) 1.04513 -0.10296 21 H 2 S Ryd( 2S) 0.00392 0.80473 22 H 2 px Ryd( 2p) 0.00003 2.12810 23 H 2 py Ryd( 2p) 0.00033 2.82719 24 H 2 pz Ryd( 2p) 0.00005 2.14855 25 H 3 S Val( 1S) 1.19066 -0.05346 26 H 3 S Ryd( 2S) 0.00757 0.87917 27 H 3 px Ryd( 2p) 0.00003 2.17641 28 H 3 py Ryd( 2p) 0.00003 2.17641 29 H 3 pz Ryd( 2p) 0.00029 2.93148 30 H 4 S Val( 1S) 1.19066 -0.05346 31 H 4 S Ryd( 2S) 0.00757 0.87917 32 H 4 px Ryd( 2p) 0.00003 2.17641 33 H 4 py Ryd( 2p) 0.00003 2.17641 34 H 4 pz Ryd( 2p) 0.00029 2.93148 35 H 5 S Val( 1S) 1.04513 -0.10296 36 H 5 S Ryd( 2S) 0.00392 0.80473 37 H 5 px Ryd( 2p) 0.00026 2.65242 38 H 5 py Ryd( 2p) 0.00011 2.30287 39 H 5 pz Ryd( 2p) 0.00005 2.14855 40 H 6 S Val( 1S) 1.04513 -0.10296 41 H 6 S Ryd( 2S) 0.00392 0.80473 42 H 6 px Ryd( 2p) 0.00026 2.65242 43 H 6 py Ryd( 2p) 0.00011 2.30287 44 H 6 pz Ryd( 2p) 0.00005 2.14855 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.54552 9.99881 4.37517 0.08050 14.45448 H 2 -0.04946 0.00000 1.04513 0.00433 1.04946 H 3 -0.19856 0.00000 1.19066 0.00791 1.19856 H 4 -0.19856 0.00000 1.19066 0.00791 1.19856 H 5 -0.04946 0.00000 1.04513 0.00433 1.04946 H 6 -0.04946 0.00000 1.04513 0.00433 1.04946 ======================================================================= * Total * 0.00000 9.99881 9.89188 0.10931 20.00000 Natural Population -------------------------------------------------------- Core 9.99881 ( 99.9881% of 10) Valence 9.89188 ( 98.9188% of 10) Natural Minimal Basis 19.89069 ( 99.4535% of 20) Natural Rydberg Basis 0.10931 ( 0.5465% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.18)3p( 3.19)3d( 0.08) H 2 1S( 1.05) H 3 1S( 1.19)2S( 0.01) H 4 1S( 1.19)2S( 0.01) H 5 1S( 1.05) H 6 1S( 1.05) 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 19.33796 0.66204 5 5 0 0 2 2 0.12 2(2) 1.90 19.33796 0.66204 5 5 0 0 2 2 0.12 3(1) 1.80 19.33796 0.66204 5 5 0 0 0 2 0.12 4(2) 1.80 19.33796 0.66204 5 5 0 0 0 2 0.12 5(1) 1.70 19.33796 0.66204 5 5 0 0 0 2 0.12 6(2) 1.70 19.33796 0.66204 5 5 0 0 0 2 0.12 7(1) 1.60 19.33796 0.66204 5 5 0 0 0 2 0.12 8(2) 1.60 19.33796 0.66204 5 5 0 0 0 2 0.12 9(1) 1.50 19.33796 0.66204 5 5 0 0 0 2 0.12 10(2) 1.50 19.33796 0.66204 5 5 0 0 0 2 0.12 11(1) 1.90 19.33796 0.66204 5 5 0 0 2 2 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99881 ( 99.988% of 10) Valence Lewis 9.33915 ( 93.391% of 10) ================== ============================ Total Lewis 19.33796 ( 96.690% of 20) ----------------------------------------------------- Valence non-Lewis 0.63119 ( 3.156% of 20) Rydberg non-Lewis 0.03085 ( 0.154% of 20) ================== ============================ Total non-Lewis 0.66204 ( 3.310% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.91051) BD ( 1) P 1 - H 2 ( 47.25%) 0.6874* P 1 s( 21.08%)p 3.13( 66.00%)d 0.61( 12.92%) 0.0000 0.0001 0.4573 0.0411 0.0000 0.0000 0.0000 0.0000 0.0000 0.8123 -0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0817 -0.3500 ( 52.75%) 0.7263* H 2 s( 99.97%)p 0.00( 0.03%) 0.9997 0.0151 0.0000 -0.0178 0.0000 2. (1.80381) BD ( 1) P 1 - H 3 ( 38.23%) 0.6183* P 1 s( 19.05%)p 2.62( 50.00%)d 1.62( 30.95%) 0.0000 0.0003 0.4317 -0.0649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7069 0.0153 0.0000 0.0000 0.0000 0.0000 0.5563 ( 61.77%) 0.7860* H 3 s( 99.98%)p 0.00( 0.02%) 0.9994 0.0318 0.0000 0.0000 -0.0157 3. (1.80381) BD ( 1) P 1 - H 4 ( 38.23%) 0.6183* P 1 s( 19.05%)p 2.62( 50.00%)d 1.62( 30.95%) 0.0000 0.0003 0.4317 -0.0649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.7069 -0.0153 0.0000 0.0000 0.0000 0.0000 0.5563 ( 61.77%) 0.7860* H 4 s( 99.98%)p 0.00( 0.02%) 0.9994 0.0318 0.0000 0.0000 0.0157 4. (1.91051) BD ( 1) P 1 - H 5 ( 47.25%) 0.6874* P 1 s( 21.08%)p 3.13( 66.00%)d 0.61( 12.92%) 0.0000 0.0001 0.4573 0.0411 0.0000 0.0000 0.7035 -0.0085 0.0000 -0.4062 0.0049 0.0000 0.0000 0.0000 -0.0708 0.0000 0.0000 0.0409 -0.3500 ( 52.75%) 0.7263* H 5 s( 99.97%)p 0.00( 0.03%) 0.9997 0.0151 -0.0155 0.0089 0.0000 5. (1.91051) BD ( 1) P 1 - H 6 ( 47.25%) 0.6874* P 1 s( 21.08%)p 3.13( 66.00%)d 0.61( 12.92%) 0.0000 0.0001 0.4573 0.0411 0.0000 0.0000 -0.7035 0.0085 0.0000 -0.4062 0.0049 0.0000 0.0000 0.0000 0.0708 0.0000 0.0000 0.0409 -0.3500 ( 52.75%) 0.7263* H 6 s( 99.97%)p 0.00( 0.03%) 0.9997 0.0151 0.0155 0.0089 0.0000 6. (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 7. (1.99915) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 -0.0005 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 -0.0003 8. (1.99991) 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 9. (1.99991) 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 10. (1.99985) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.00002) RY*( 1) P 1 s( 0.00%)p 1.00( 3.31%)d29.23( 96.69%) 12. (0.00002) RY*( 2) P 1 s( 0.00%)p 1.00( 3.31%)d29.23( 96.69%) 13. (0.00000) RY*( 3) P 1 s( 0.00%)p 1.00( 97.69%)d 0.02( 2.31%) 14. (0.00000) RY*( 4) P 1 s( 0.00%)p 1.00( 97.69%)d 0.02( 2.31%) 15. (0.00000) RY*( 5) P 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 6) P 1 s( 98.65%)p 0.00( 0.00%)d 0.01( 1.35%) 17. (0.00000) RY*( 7) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 8) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*( 9) P 1 s(100.00%) 20. (0.00421) RY*( 1) H 2 s( 98.88%)p 0.01( 1.12%) -0.0169 0.9942 0.0000 -0.1059 0.0000 21. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00003) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 23. (0.00001) RY*( 4) H 2 s( 1.15%)p85.67( 98.85%) 24. (0.00891) RY*( 1) H 3 s( 98.32%)p 0.02( 1.68%) -0.0335 0.9910 0.0000 0.0000 -0.1296 25. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 26. (0.00003) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 3 s( 1.70%)p57.66( 98.30%) 28. (0.00891) RY*( 1) H 4 s( 98.32%)p 0.02( 1.68%) -0.0335 0.9910 0.0000 0.0000 0.1296 29. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 30. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 4 s( 1.70%)p57.66( 98.30%) 32. (0.00421) RY*( 1) H 5 s( 98.88%)p 0.01( 1.12%) -0.0169 0.9942 -0.0917 0.0530 0.0000 33. (0.00005) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 34. (0.00003) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 35. (0.00001) RY*( 4) H 5 s( 1.15%)p85.67( 98.85%) 36. (0.00421) RY*( 1) H 6 s( 98.88%)p 0.01( 1.12%) -0.0169 0.9942 0.0917 0.0530 0.0000 37. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 38. (0.00003) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 39. (0.00001) RY*( 4) H 6 s( 1.15%)p85.67( 98.85%) 40. (0.07901) BD*( 1) P 1 - H 2 ( 52.75%) 0.7263* P 1 s( 21.08%)p 3.13( 66.00%)d 0.61( 12.92%) 0.0000 0.0001 0.4573 0.0411 0.0000 0.0000 0.0000 0.0000 0.0000 0.8123 -0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0817 -0.3500 ( 47.25%) -0.6874* H 2 s( 99.97%)p 0.00( 0.03%) 0.9997 0.0151 0.0000 -0.0178 0.0000 41. (0.19708) BD*( 1) P 1 - H 3 ( 61.77%) 0.7860* P 1 s( 19.05%)p 2.62( 50.00%)d 1.62( 30.95%) 0.0000 0.0003 0.4317 -0.0649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7069 0.0153 0.0000 0.0000 0.0000 0.0000 0.5563 ( 38.23%) -0.6183* H 3 s( 99.98%)p 0.00( 0.02%) 0.9994 0.0318 0.0000 0.0000 -0.0157 42. (0.19708) BD*( 1) P 1 - H 4 ( 61.77%) 0.7860* P 1 s( 19.05%)p 2.62( 50.00%)d 1.62( 30.95%) 0.0000 0.0003 0.4317 -0.0649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.7069 -0.0153 0.0000 0.0000 0.0000 0.0000 0.5563 ( 38.23%) -0.6183* H 4 s( 99.98%)p 0.00( 0.02%) 0.9994 0.0318 0.0000 0.0000 0.0157 43. (0.07901) BD*( 1) P 1 - H 5 ( 52.75%) 0.7263* P 1 s( 21.08%)p 3.13( 66.00%)d 0.61( 12.92%) 0.0000 0.0001 0.4573 0.0411 0.0000 0.0000 0.7035 -0.0085 0.0000 -0.4062 0.0049 0.0000 0.0000 0.0000 -0.0708 0.0000 0.0000 0.0409 -0.3500 ( 47.25%) -0.6874* H 5 s( 99.97%)p 0.00( 0.03%) 0.9997 0.0151 -0.0155 0.0089 0.0000 44. (0.07901) BD*( 1) P 1 - H 6 ( 52.75%) 0.7263* P 1 s( 21.08%)p 3.13( 66.00%)d 0.61( 12.92%) 0.0000 0.0001 0.4573 0.0411 0.0000 0.0000 -0.7035 0.0085 0.0000 -0.4062 0.0049 0.0000 0.0000 0.0000 0.0708 0.0000 0.0000 0.0409 -0.3500 ( 47.25%) -0.6874* H 6 s( 99.97%)p 0.00( 0.03%) 0.9997 0.0151 0.0155 0.0089 0.0000 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 ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - H 2 / 16. RY*( 6) P 1 1.13 0.90 0.029 1. BD ( 1) P 1 - H 2 / 24. RY*( 1) H 3 0.68 1.38 0.028 1. BD ( 1) P 1 - H 2 / 28. RY*( 1) H 4 0.68 1.38 0.028 1. BD ( 1) P 1 - H 2 / 40. BD*( 1) P 1 - H 2 0.55 0.82 0.019 1. BD ( 1) P 1 - H 2 / 41. BD*( 1) P 1 - H 3 30.11 1.02 0.161 1. BD ( 1) P 1 - H 2 / 42. BD*( 1) P 1 - H 4 30.11 1.02 0.161 1. BD ( 1) P 1 - H 2 / 43. BD*( 1) P 1 - H 5 4.19 0.82 0.052 1. BD ( 1) P 1 - H 2 / 44. BD*( 1) P 1 - H 6 4.19 0.82 0.052 2. BD ( 1) P 1 - H 3 / 16. RY*( 6) P 1 1.83 0.79 0.036 2. BD ( 1) P 1 - H 3 / 28. RY*( 1) H 4 1.50 1.27 0.041 2. BD ( 1) P 1 - H 3 / 40. BD*( 1) P 1 - H 2 25.20 0.71 0.123 2. BD ( 1) P 1 - H 3 / 41. BD*( 1) P 1 - H 3 1.77 0.91 0.036 2. BD ( 1) P 1 - H 3 / 42. BD*( 1) P 1 - H 4 55.97 0.91 0.202 2. BD ( 1) P 1 - H 3 / 43. BD*( 1) P 1 - H 5 25.20 0.71 0.123 2. BD ( 1) P 1 - H 3 / 44. BD*( 1) P 1 - H 6 25.20 0.71 0.123 3. BD ( 1) P 1 - H 4 / 16. RY*( 6) P 1 1.83 0.79 0.036 3. BD ( 1) P 1 - H 4 / 24. RY*( 1) H 3 1.50 1.27 0.041 3. BD ( 1) P 1 - H 4 / 40. BD*( 1) P 1 - H 2 25.20 0.71 0.123 3. BD ( 1) P 1 - H 4 / 41. BD*( 1) P 1 - H 3 55.97 0.91 0.202 3. BD ( 1) P 1 - H 4 / 42. BD*( 1) P 1 - H 4 1.77 0.91 0.036 3. BD ( 1) P 1 - H 4 / 43. BD*( 1) P 1 - H 5 25.20 0.71 0.123 3. BD ( 1) P 1 - H 4 / 44. BD*( 1) P 1 - H 6 25.20 0.71 0.123 4. BD ( 1) P 1 - H 5 / 16. RY*( 6) P 1 1.13 0.90 0.029 4. BD ( 1) P 1 - H 5 / 24. RY*( 1) H 3 0.68 1.38 0.028 4. BD ( 1) P 1 - H 5 / 28. RY*( 1) H 4 0.68 1.38 0.028 4. BD ( 1) P 1 - H 5 / 40. BD*( 1) P 1 - H 2 4.19 0.82 0.052 4. BD ( 1) P 1 - H 5 / 41. BD*( 1) P 1 - H 3 30.11 1.02 0.161 4. BD ( 1) P 1 - H 5 / 42. BD*( 1) P 1 - H 4 30.11 1.02 0.161 4. BD ( 1) P 1 - H 5 / 43. BD*( 1) P 1 - H 5 0.55 0.82 0.019 4. BD ( 1) P 1 - H 5 / 44. BD*( 1) P 1 - H 6 4.19 0.82 0.052 5. BD ( 1) P 1 - H 6 / 16. RY*( 6) P 1 1.13 0.90 0.029 5. BD ( 1) P 1 - H 6 / 24. RY*( 1) H 3 0.68 1.38 0.028 5. BD ( 1) P 1 - H 6 / 28. RY*( 1) H 4 0.68 1.38 0.028 5. BD ( 1) P 1 - H 6 / 40. BD*( 1) P 1 - H 2 4.19 0.82 0.052 5. BD ( 1) P 1 - H 6 / 41. BD*( 1) P 1 - H 3 30.11 1.02 0.161 5. BD ( 1) P 1 - H 6 / 42. BD*( 1) P 1 - H 4 30.11 1.02 0.161 5. BD ( 1) P 1 - H 6 / 43. BD*( 1) P 1 - H 5 4.19 0.82 0.052 5. BD ( 1) P 1 - H 6 / 44. BD*( 1) P 1 - H 6 0.55 0.82 0.019 7. CR ( 2) P 1 / 20. RY*( 1) H 2 0.63 7.88 0.063 7. CR ( 2) P 1 / 32. RY*( 1) H 5 0.63 7.88 0.063 7. CR ( 2) P 1 / 36. RY*( 1) H 6 0.63 7.88 0.063 7. CR ( 2) P 1 / 40. BD*( 1) P 1 - H 2 0.69 7.41 0.065 7. CR ( 2) P 1 / 41. BD*( 1) P 1 - H 3 1.45 7.61 0.099 7. CR ( 2) P 1 / 42. BD*( 1) P 1 - H 4 1.45 7.61 0.099 7. CR ( 2) P 1 / 43. BD*( 1) P 1 - H 5 0.69 7.41 0.065 7. CR ( 2) P 1 / 44. BD*( 1) P 1 - H 6 0.69 7.41 0.065 41. BD*( 1) P 1 - H 3 / 24. RY*( 1) H 3 57.00 0.35 0.395 42. BD*( 1) P 1 - H 4 / 28. RY*( 1) H 4 57.00 0.35 0.395 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H5P) 1. BD ( 1) P 1 - H 2 1.91051 -0.46161 41(g),42(g),43(g),44(g) 16(g),24(v),28(v),40(g) 2. BD ( 1) P 1 - H 3 1.80381 -0.35250 42(g),40(g),43(g),44(g) 16(g),41(g),28(v) 3. BD ( 1) P 1 - H 4 1.80381 -0.35250 41(g),40(g),43(g),44(g) 16(g),42(g),24(v) 4. BD ( 1) P 1 - H 5 1.91051 -0.46161 41(g),42(g),40(g),44(g) 16(g),24(v),28(v),43(g) 5. BD ( 1) P 1 - H 6 1.91051 -0.46161 41(g),42(g),40(g),43(g) 16(g),24(v),28(v),44(g) 6. CR ( 1) P 1 2.00000 -76.44978 7. CR ( 2) P 1 1.99915 -7.04971 41(g),42(g),40(g),43(g) 44(g),20(v),32(v),36(v) 8. CR ( 3) P 1 1.99991 -4.73625 9. CR ( 4) P 1 1.99991 -4.73625 10. CR ( 5) P 1 1.99985 -4.73098 11. RY*( 1) P 1 0.00002 0.81453 12. RY*( 2) P 1 0.00002 0.81453 13. RY*( 3) P 1 0.00000 0.26678 14. RY*( 4) P 1 0.00000 0.26678 15. RY*( 5) P 1 0.00000 0.25358 16. RY*( 6) P 1 0.00000 0.43901 17. RY*( 7) P 1 0.00000 0.63574 18. RY*( 8) P 1 0.00000 0.63574 19. RY*( 9) P 1 0.00000 3.50914 20. RY*( 1) H 2 0.00421 0.83063 21. RY*( 2) H 2 0.00005 2.14855 22. RY*( 3) H 2 0.00003 2.12810 23. RY*( 4) H 2 0.00001 2.79267 24. RY*( 1) H 3 0.00891 0.91443 25. RY*( 2) H 3 0.00003 2.17641 26. RY*( 3) H 3 0.00003 2.17641 27. RY*( 4) H 3 0.00000 2.88126 28. RY*( 1) H 4 0.00891 0.91443 29. RY*( 2) H 4 0.00003 2.17641 30. RY*( 3) H 4 0.00003 2.17641 31. RY*( 4) H 4 0.00000 2.88126 32. RY*( 1) H 5 0.00421 0.83063 33. RY*( 2) H 5 0.00005 2.14855 34. RY*( 3) H 5 0.00003 2.12810 35. RY*( 4) H 5 0.00001 2.79267 36. RY*( 1) H 6 0.00421 0.83063 37. RY*( 2) H 6 0.00005 2.14855 38. RY*( 3) H 6 0.00003 2.12810 39. RY*( 4) H 6 0.00001 2.79267 40. BD*( 1) P 1 - H 2 0.07901 0.35589 41. BD*( 1) P 1 - H 3 0.19708 0.56020 42(g),24(g),16(g),40(g) 43(g),44(g) 42. BD*( 1) P 1 - H 4 0.19708 0.56020 41(g),28(g),16(g),40(g) 43(g),44(g) 43. BD*( 1) P 1 - H 5 0.07901 0.35589 44. BD*( 1) P 1 - H 6 0.07901 0.35589 ------------------------------- Total Lewis 19.33796 ( 96.6898%) Valence non-Lewis 0.63119 ( 3.1560%) Rydberg non-Lewis 0.03085 ( 0.1542%) ------------------------------- Total unit 1 20.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.043519515 0.000000000 3 1 0.000000000 0.000000000 -0.059050182 4 1 0.000000000 0.000000000 0.059050182 5 1 -0.037689005 -0.021759757 0.000000000 6 1 0.037689005 -0.021759757 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.059050182 RMS 0.026515920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059050182 RMS 0.023457355 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.03570 0.04956 0.06546 0.07121 0.12181 Eigenvalues --- 0.16000 0.16000 0.25638 0.25638 0.25638 Eigenvalues --- 0.25638 0.25638 RFO step: Lambda=-4.23630733D-02 EMin= 3.56970435D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.06255432 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.03D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55113 0.04352 0.00000 0.11605 0.11605 2.66718 R2 2.55113 0.05905 0.00000 0.15747 0.15747 2.70860 R3 2.55113 0.05905 0.00000 0.15747 0.15747 2.70860 R4 2.55113 0.04352 0.00000 0.11605 0.11605 2.66718 R5 2.55113 0.04352 0.00000 0.11605 0.11605 2.66718 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.059050 0.000450 NO RMS Force 0.023457 0.000300 NO Maximum Displacement 0.157471 0.001800 NO RMS Displacement 0.062554 0.001200 NO Predicted change in Energy=-2.221214D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.411413 0.000000 3 1 0 0.000000 0.000000 -1.433330 4 1 0 0.000000 0.000000 1.433330 5 1 0 -1.222320 -0.705707 0.000000 6 1 0 1.222320 -0.705707 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 H 1.411413 0.000000 3 H 1.433330 2.011597 0.000000 4 H 1.433330 2.011597 2.866660 0.000000 5 H 1.411413 2.444640 2.011597 2.011597 0.000000 6 H 1.411413 2.444640 2.011597 2.011597 2.444640 6 6 H 0.000000 Stoichiometry H5P Framework group D3H[O(P),C3(H.H),3C2(H)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.411413 0.000000 3 1 0 0.000000 0.000000 1.433330 4 1 0 0.000000 0.000000 -1.433330 5 1 0 1.222320 -0.705707 0.000000 6 1 0 -1.222320 -0.705707 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 83.9077927 70.6573254 70.6573254 Standard basis: 6-31G(d,p) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 44 basis functions, 87 primitive gaussians, 44 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.3599196174 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 44 RedAO= T EigKep= 1.77D-02 NBF= 21 3 10 10 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 21 3 10 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cmb1517\1styearlab\CBrown_ph5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (A2") 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1386445. 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) = -344.252518196 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.010578799 0.000000000 3 1 0.000000000 0.000000000 -0.018055672 4 1 0.000000000 0.000000000 0.018055672 5 1 -0.009161508 -0.005289399 0.000000000 6 1 0.009161508 -0.005289399 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.018055672 RMS 0.007407757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018055672 RMS 0.006553285 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.09D-02 DEPred=-2.22D-02 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.40D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03570 0.04956 0.06546 0.07121 0.12181 Eigenvalues --- 0.16000 0.16000 0.25026 0.25638 0.25638 Eigenvalues --- 0.25638 0.27751 RFO step: Lambda=-1.08764288D-04 EMin= 3.56970435D-02 Quartic linear search produced a step of 0.50579. Iteration 1 RMS(Cart)= 0.03211322 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.29D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66718 0.01058 0.05870 -0.00848 0.05022 2.71740 R2 2.70860 0.01806 0.07965 0.01022 0.08987 2.79847 R3 2.70860 0.01806 0.07965 0.01022 0.08987 2.79847 R4 2.66718 0.01058 0.05870 -0.00848 0.05022 2.71740 R5 2.66718 0.01058 0.05870 -0.00848 0.05022 2.71740 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.018056 0.000450 NO RMS Force 0.006553 0.000300 NO Maximum Displacement 0.089871 0.001800 NO RMS Displacement 0.032113 0.001200 NO Predicted change in Energy=-1.666247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.437988 0.000000 3 1 0 0.000000 0.000000 -1.480887 4 1 0 0.000000 0.000000 1.480887 5 1 0 -1.245334 -0.718994 0.000000 6 1 0 1.245334 -0.718994 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 H 1.437988 0.000000 3 H 1.480887 2.064179 0.000000 4 H 1.480887 2.064179 2.961775 0.000000 5 H 1.437988 2.490668 2.064179 2.064179 0.000000 6 H 1.437988 2.490668 2.064179 2.064179 2.490668 6 6 H 0.000000 Stoichiometry H5P Framework group D3H[O(P),C3(H.H),3C2(H)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.437988 0.000000 3 1 0 0.000000 0.000000 1.480887 4 1 0 0.000000 0.000000 -1.480887 5 1 0 1.245334 -0.718994 0.000000 6 1 0 -1.245334 -0.718994 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 80.8351984 66.9699110 66.9699110 Standard basis: 6-31G(d,p) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 44 basis functions, 87 primitive gaussians, 44 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.6343011795 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 44 RedAO= T EigKep= 1.87D-02 NBF= 21 3 10 10 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 21 3 10 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cmb1517\1styearlab\CBrown_ph5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (A2") 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1386445. 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) = -344.254875652 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 1 0.000000000 -0.001434606 0.000000000 3 1 0.000000000 0.000000000 -0.001344339 4 1 0.000000000 0.000000000 0.001344339 5 1 0.001242405 0.000717303 0.000000000 6 1 -0.001242405 0.000717303 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434606 RMS 0.000737442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001434606 RMS 0.000652379 Search for a local minimum. Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.36D-03 DEPred=-1.67D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 8.4853D-01 4.6203D-01 Trust test= 1.41D+00 RLast= 1.54D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03570 0.04956 0.06546 0.07121 0.12181 Eigenvalues --- 0.16000 0.16000 0.19409 0.25638 0.25638 Eigenvalues --- 0.25638 0.27259 RFO step: Lambda=-3.79800987D-05 EMin= 3.56970435D-02 Quartic linear search produced a step of 0.00584. Iteration 1 RMS(Cart)= 0.00256469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.57D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71740 -0.00143 0.00029 -0.00527 -0.00498 2.71243 R2 2.79847 0.00134 0.00052 0.00568 0.00621 2.80468 R3 2.79847 0.00134 0.00052 0.00568 0.00621 2.80468 R4 2.71740 -0.00143 0.00029 -0.00527 -0.00498 2.71243 R5 2.71740 -0.00143 0.00029 -0.00527 -0.00498 2.71243 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.001435 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.006206 0.001800 NO RMS Displacement 0.002565 0.001200 NO Predicted change in Energy=-1.903204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.435355 0.000000 3 1 0 0.000000 0.000000 -1.484171 4 1 0 0.000000 0.000000 1.484171 5 1 0 -1.243054 -0.717677 0.000000 6 1 0 1.243054 -0.717677 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 H 1.435355 0.000000 3 H 1.484171 2.064705 0.000000 4 H 1.484171 2.064705 2.968342 0.000000 5 H 1.435355 2.486107 2.064705 2.064705 0.000000 6 H 1.435355 2.486107 2.064705 2.064705 2.486107 6 6 H 0.000000 Stoichiometry H5P Framework group D3H[O(P),C3(H.H),3C2(H)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.435355 0.000000 3 1 0 0.000000 0.000000 1.484171 4 1 0 0.000000 0.000000 -1.484171 5 1 0 1.243054 -0.717677 0.000000 6 1 0 -1.243054 -0.717677 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 81.1320268 66.8973130 66.8973130 Standard basis: 6-31G(d,p) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 44 basis functions, 87 primitive gaussians, 44 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.6413402357 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 44 RedAO= T EigKep= 1.87D-02 NBF= 21 3 10 10 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 21 3 10 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cmb1517\1styearlab\CBrown_ph5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (A2") Keep R1 ints in memory in symmetry-blocked form, NReq=1386445. 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. SCF Done: E(RB3LYP) = -344.254903338 A.U. after 7 cycles NFock= 7 Conv=0.84D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 1 0.000000000 -0.000654228 0.000000000 3 1 0.000000000 0.000000000 -0.000604792 4 1 0.000000000 0.000000000 0.000604792 5 1 0.000566578 0.000327114 0.000000000 6 1 -0.000566578 0.000327114 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654228 RMS 0.000334630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000654228 RMS 0.000296031 Search for a local minimum. Step number 4 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.77D-05 DEPred=-1.90D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 8.4853D-01 3.6899D-02 Trust test= 1.45D+00 RLast= 1.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.03570 0.04956 0.06546 0.07121 0.12181 Eigenvalues --- 0.13324 0.16000 0.16000 0.21781 0.25638 Eigenvalues --- 0.25638 0.25638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.35736060D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82929 -0.82929 Iteration 1 RMS(Cart)= 0.00212461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.05D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71243 -0.00065 -0.00413 -0.00003 -0.00416 2.70827 R2 2.80468 0.00060 0.00515 -0.00005 0.00510 2.80978 R3 2.80468 0.00060 0.00515 -0.00005 0.00510 2.80978 R4 2.71243 -0.00065 -0.00413 -0.00003 -0.00416 2.70827 R5 2.71243 -0.00065 -0.00413 -0.00003 -0.00416 2.70827 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.005100 0.001800 NO RMS Displacement 0.002125 0.001200 NO Predicted change in Energy=-7.162205D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.433156 0.000000 3 1 0 0.000000 0.000000 -1.486870 4 1 0 0.000000 0.000000 1.486870 5 1 0 -1.241149 -0.716578 0.000000 6 1 0 1.241149 -0.716578 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 H 1.433156 0.000000 3 H 1.486870 2.065120 0.000000 4 H 1.486870 2.065120 2.973740 0.000000 5 H 1.433156 2.482299 2.065120 2.065120 0.000000 6 H 1.433156 2.482299 2.065120 2.065120 2.482299 6 6 H 0.000000 Stoichiometry H5P Framework group D3H[O(P),C3(H.H),3C2(H)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.433156 0.000000 3 1 0 0.000000 0.000000 1.486870 4 1 0 0.000000 0.000000 -1.486870 5 1 0 1.241149 -0.716578 0.000000 6 1 0 -1.241149 -0.716578 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 81.3811693 66.8386729 66.8386729 Standard basis: 6-31G(d,p) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 44 basis functions, 87 primitive gaussians, 44 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.6477252460 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 44 RedAO= T EigKep= 1.87D-02 NBF= 21 3 10 10 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 21 3 10 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cmb1517\1styearlab\CBrown_ph5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (A2") Keep R1 ints in memory in symmetry-blocked form, NReq=1386445. 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. SCF Done: E(RB3LYP) = -344.254910494 A.U. after 7 cycles NFock= 7 Conv=0.72D-09 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000008750 0.000000000 3 1 0.000000000 0.000000000 -0.000009234 4 1 0.000000000 0.000000000 0.000009234 5 1 -0.000007578 -0.000004375 0.000000000 6 1 0.000007578 -0.000004375 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009234 RMS 0.000004715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009234 RMS 0.000004171 Search for a local minimum. Step number 5 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.16D-06 DEPred=-7.16D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 8.4853D-01 3.0568D-02 Trust test= 9.99D-01 RLast= 1.02D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.03570 0.04956 0.06546 0.07121 0.12181 Eigenvalues --- 0.13229 0.16000 0.16000 0.21674 0.25638 Eigenvalues --- 0.25638 0.25638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.46455 0.97914 -0.44369 Iteration 1 RMS(Cart)= 0.00000910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.13D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70827 0.00001 0.00002 0.00000 0.00002 2.70829 R2 2.80978 0.00001 0.00002 0.00000 0.00002 2.80980 R3 2.80978 0.00001 0.00002 0.00000 0.00002 2.80980 R4 2.70827 0.00001 0.00002 0.00000 0.00002 2.70829 R5 2.70827 0.00001 0.00002 0.00000 0.00002 2.70829 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-6.688004D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4332 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4869 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4332 -DE/DX = 0.0 ! ! R5 R(1,6) 1.4332 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 120.0 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.433156 0.000000 3 1 0 0.000000 0.000000 -1.486870 4 1 0 0.000000 0.000000 1.486870 5 1 0 -1.241149 -0.716578 0.000000 6 1 0 1.241149 -0.716578 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 H 1.433156 0.000000 3 H 1.486870 2.065120 0.000000 4 H 1.486870 2.065120 2.973740 0.000000 5 H 1.433156 2.482299 2.065120 2.065120 0.000000 6 H 1.433156 2.482299 2.065120 2.065120 2.482299 6 6 H 0.000000 Stoichiometry H5P Framework group D3H[O(P),C3(H.H),3C2(H)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.433156 0.000000 3 1 0 0.000000 0.000000 1.486870 4 1 0 0.000000 0.000000 -1.486870 5 1 0 1.241149 -0.716578 0.000000 6 1 0 -1.241149 -0.716578 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 81.3811693 66.8386729 66.8386729 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') Virtual (E') (E') (A1') (A2") (E') (E') (A2") (A1') (A1') (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -77.14583 -6.60693 -4.77017 -4.77017 -4.76643 Alpha occ. eigenvalues -- -0.68487 -0.42682 -0.42682 -0.40948 -0.21463 Alpha virt. eigenvalues -- 0.04278 0.04278 0.05435 0.20745 0.25261 Alpha virt. eigenvalues -- 0.25261 0.28368 0.41989 0.58093 0.59733 Alpha virt. eigenvalues -- 0.59733 0.68264 0.68264 0.85831 1.01662 Alpha virt. eigenvalues -- 1.06119 1.06119 1.22537 1.94443 2.00142 Alpha virt. eigenvalues -- 2.00142 2.04892 2.04892 2.09283 2.22601 Alpha virt. eigenvalues -- 2.22601 2.24572 2.24572 2.47244 2.62213 Alpha virt. eigenvalues -- 2.79724 2.79724 2.83046 3.65971 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--O Eigenvalues -- -77.14583 -6.60693 -4.77017 -4.77017 -4.76643 1 1 P 1S 0.99625 -0.27420 0.00000 0.00000 0.00000 2 2S 0.01413 1.02383 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.99207 0.00000 4 2PY 0.00000 0.00000 0.99207 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.99216 6 3S -0.02717 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0.00000 0.00000 0.00000 34 3PZ 0.00000 0.03135 -0.02007 -0.04540 0.00000 35 5 H 1S -0.06264 0.00000 -0.18665 0.22802 0.00000 36 2S 0.00526 0.00000 -1.26632 -0.61123 0.00000 37 3PX 0.02665 0.00000 0.01718 -0.02085 0.00000 38 3PY -0.01468 0.00000 -0.00992 0.01204 0.00000 39 3PZ 0.00000 0.00813 0.00000 0.00000 0.08307 40 6 H 1S 0.06264 0.00000 -0.18665 0.22802 0.00000 41 2S -0.00526 0.00000 -1.26632 -0.61123 0.00000 42 3PX 0.02665 0.00000 -0.01718 0.02085 0.00000 43 3PY 0.01468 0.00000 -0.00992 0.01204 0.00000 44 3PZ 0.00000 0.00813 0.00000 0.00000 -0.08307 21 22 23 24 25 (E")--V (E')--V (E')--V (A1')--V (A2")--V Eigenvalues -- 0.59733 0.68264 0.68264 0.85831 1.01662 1 1 P 1S 0.00000 0.00000 0.00000 -0.04447 0.00000 2 2S 0.00000 0.00000 0.00000 0.05247 0.00000 3 2PX 0.00000 0.00000 0.08345 0.00000 0.00000 4 2PY 0.00000 -0.08345 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.13524 6 3S 0.00000 0.00000 0.00000 -1.16605 0.00000 7 3PX 0.00000 0.00000 -0.30742 0.00000 0.00000 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0.00000 0.00000 0.00000 25 3 H 1S 0.00000 0.00000 -0.72521 0.00000 0.00000 26 2S 0.00000 0.00000 0.41852 0.00000 0.00000 27 3PX -0.06695 0.00000 0.00000 0.00000 -0.42566 28 3PY 0.00000 -0.06695 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 -0.09129 0.00000 0.00000 30 4 H 1S 0.00000 0.00000 -0.72521 0.00000 0.00000 31 2S 0.00000 0.00000 0.41852 0.00000 0.00000 32 3PX -0.06695 0.00000 0.00000 0.00000 0.42566 33 3PY 0.00000 -0.06695 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.09129 0.00000 0.00000 35 5 H 1S 0.88806 -0.51272 0.38883 0.00000 0.00000 36 2S -0.81904 0.47288 -0.57312 0.00000 0.00000 37 3PX 0.07674 0.01441 0.01447 -0.28869 0.00000 38 3PY 0.01441 0.09337 -0.00835 -0.50002 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.56663 40 6 H 1S -0.88806 -0.51272 0.38883 0.00000 0.00000 41 2S 0.81904 0.47288 -0.57312 0.00000 0.00000 42 3PX 0.07674 -0.01441 -0.01447 -0.28869 0.00000 43 3PY -0.01441 0.09337 -0.00835 0.50002 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 -0.56663 31 32 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0.00000 20 2 H 1S 0.00002 -0.00116 0.00000 -0.00224 0.00000 21 2S 0.00004 -0.00255 0.00000 -0.00432 0.00000 22 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 23 3PY 0.00000 -0.00011 0.00000 -0.00015 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 25 3 H 1S 0.00001 -0.00069 0.00000 0.00000 -0.00144 26 2S 0.00003 -0.00151 0.00000 0.00000 -0.00276 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 -0.00006 0.00000 0.00000 -0.00011 30 4 H 1S 0.00001 -0.00069 0.00000 0.00000 -0.00144 31 2S 0.00003 -0.00151 0.00000 0.00000 -0.00276 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 -0.00006 0.00000 0.00000 -0.00011 35 5 H 1S 0.00002 -0.00116 -0.00168 -0.00056 0.00000 36 2S 0.00004 -0.00255 -0.00324 -0.00108 0.00000 37 3PX 0.00000 -0.00008 -0.00007 -0.00004 0.00000 38 3PY 0.00000 -0.00003 -0.00004 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 40 6 H 1S 0.00002 -0.00116 -0.00168 -0.00056 0.00000 41 2S 0.00004 -0.00255 -0.00324 -0.00108 0.00000 42 3PX 0.00000 -0.00008 -0.00007 -0.00004 0.00000 43 3PY 0.00000 -0.00003 -0.00004 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 7 8 9 10 6 3S 0.82173 7 3PX 0.00000 0.46874 8 3PY 0.00000 0.00000 0.46874 9 3PZ 0.00000 0.00000 0.00000 0.50173 10 4S 0.19564 0.00000 0.00000 0.00000 0.07520 11 4PX 0.00000 0.06476 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.06476 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.10534 0.00000 14 5XX -0.01064 0.00000 0.00000 0.00000 0.00333 15 5YY -0.01064 0.00000 0.00000 0.00000 0.00333 16 5ZZ -0.00799 0.00000 0.00000 0.00000 -0.01051 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.02682 0.00000 0.08940 0.00000 0.01464 21 2S 0.02432 0.00000 0.10340 0.00000 0.02421 22 3PX 0.00000 0.00035 0.00000 0.00000 0.00000 23 3PY 0.00234 0.00000 0.00311 0.00000 0.00043 24 3PZ 0.00000 0.00000 0.00000 0.00053 0.00000 25 3 H 1S 0.02117 0.00000 0.00000 0.06661 0.00323 26 2S 0.02677 0.00000 0.00000 0.07102 -0.01400 27 3PX 0.00000 0.00032 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00032 0.00000 0.00000 29 3PZ 0.00161 0.00000 0.00000 0.00278 0.00023 30 4 H 1S 0.02117 0.00000 0.00000 0.06661 0.00323 31 2S 0.02677 0.00000 0.00000 0.07102 -0.01400 32 3PX 0.00000 0.00032 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00032 0.00000 0.00000 34 3PZ 0.00161 0.00000 0.00000 0.00278 0.00023 35 5 H 1S 0.02682 0.06705 0.02235 0.00000 0.01464 36 2S 0.02432 0.07755 0.02585 0.00000 0.02421 37 3PX 0.00176 0.00138 0.00104 0.00000 0.00032 38 3PY 0.00059 0.00104 0.00000 0.00000 0.00011 39 3PZ 0.00000 0.00000 0.00000 0.00053 0.00000 40 6 H 1S 0.02682 0.06705 0.02235 0.00000 0.01464 41 2S 0.02432 0.07755 0.02585 0.00000 0.02421 42 3PX 0.00176 0.00138 0.00104 0.00000 0.00032 43 3PY 0.00059 0.00104 0.00000 0.00000 0.00011 44 3PZ 0.00000 0.00000 0.00000 0.00053 0.00000 11 12 13 14 15 11 4PX 0.02112 12 4PY 0.00000 0.02112 13 4PZ 0.00000 0.00000 0.05192 14 5XX 0.00000 0.00000 0.00000 0.02137 15 5YY 0.00000 0.00000 0.00000 0.00325 0.02137 16 5ZZ 0.00000 0.00000 0.00000 -0.00987 -0.00987 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.02250 0.00000 -0.00018 0.01834 21 2S 0.00000 0.03354 0.00000 0.00477 0.03041 22 3PX 0.00009 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00010 0.00000 -0.00003 0.00068 24 3PZ 0.00000 0.00000 0.00020 0.00000 0.00000 25 3 H 1S 0.00000 0.00000 0.02740 -0.00183 -0.00183 26 2S 0.00000 0.00000 0.03582 -0.02006 -0.02006 27 3PX 0.00009 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00009 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00018 -0.00005 -0.00005 30 4 H 1S 0.00000 0.00000 0.02740 -0.00183 -0.00183 31 2S 0.00000 0.00000 0.03582 -0.02006 -0.02006 32 3PX 0.00009 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00009 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00018 -0.00005 -0.00005 35 5 H 1S 0.01687 0.00562 0.00000 0.01059 0.00134 36 2S 0.02516 0.00839 0.00000 0.02249 0.00967 37 3PX 0.00000 0.00010 0.00000 0.00025 -0.00004 38 3PY 0.00010 -0.00001 0.00000 0.00007 0.00000 39 3PZ 0.00000 0.00000 0.00020 0.00000 0.00000 40 6 H 1S 0.01687 0.00562 0.00000 0.01059 0.00134 41 2S 0.02516 0.00839 0.00000 0.02249 0.00967 42 3PX 0.00000 0.00010 0.00000 0.00025 -0.00004 43 3PY 0.00010 -0.00001 0.00000 0.00007 0.00000 44 3PZ 0.00000 0.00000 0.00020 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.06513 17 5XY 0.00000 0.00775 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.00296 0.00000 0.00000 0.00000 0.22131 21 2S -0.02647 0.00000 0.00000 0.00000 0.15322 22 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 23 3PY -0.00008 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.02563 0.00000 0.00000 0.00000 -0.00030 26 2S 0.06531 0.00000 0.00000 0.00000 -0.01215 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 29 3PZ 0.00077 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.02563 0.00000 0.00000 0.00000 -0.00030 31 2S 0.06531 0.00000 0.00000 0.00000 -0.01215 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 34 3PZ 0.00077 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00296 0.00622 0.00000 0.00000 0.00000 36 2S -0.02647 0.00302 0.00000 0.00000 0.00096 37 3PX -0.00006 0.00025 0.00000 0.00000 0.00000 38 3PY -0.00002 0.00004 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6 H 1S -0.00296 0.00622 0.00000 0.00000 0.00000 41 2S -0.02647 0.00302 0.00000 0.00000 0.00096 42 3PX -0.00006 0.00025 0.00000 0.00000 0.00000 43 3PY -0.00002 0.00004 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.27591 22 3PX 0.00000 0.00003 23 3PY 0.00000 0.00000 0.00058 24 3PZ 0.00000 0.00000 0.00000 0.00006 25 3 H 1S -0.01092 0.00000 0.00000 0.00001 0.22578 26 2S -0.07001 0.00000 -0.00015 0.00009 0.19928 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00009 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.00015 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.01092 0.00000 0.00000 0.00001 0.00000 31 2S -0.07001 0.00000 -0.00015 0.00009 0.00165 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00009 0.00000 0.00000 0.00000 0.00000 34 3PZ -0.00015 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.00096 0.00000 0.00000 0.00000 -0.00030 36 2S 0.01393 0.00003 0.00000 0.00000 -0.01092 37 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00004 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 40 6 H 1S 0.00096 0.00000 0.00000 0.00000 -0.00030 41 2S 0.01393 0.00003 0.00000 0.00000 -0.01092 42 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00004 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 26 27 28 29 30 26 2S 0.47647 27 3PX 0.00000 0.00003 28 3PY 0.00000 0.00000 0.00003 29 3PZ 0.00000 0.00000 0.00000 0.00048 30 4 H 1S 0.00165 0.00000 0.00000 0.00000 0.22578 31 2S 0.02800 0.00000 0.00000 0.00003 0.19928 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.01215 0.00001 0.00000 0.00000 -0.00030 36 2S -0.07001 0.00007 0.00002 -0.00015 -0.01092 37 3PX -0.00011 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00009 0.00000 0.00000 0.00000 0.00001 40 6 H 1S -0.01215 0.00001 0.00000 0.00000 -0.00030 41 2S -0.07001 0.00007 0.00002 -0.00015 -0.01092 42 3PX -0.00011 0.00000 0.00000 0.00000 0.00000 43 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00009 0.00000 0.00000 0.00000 0.00001 31 32 33 34 35 31 2S 0.47647 32 3PX 0.00000 0.00003 33 3PY 0.00000 0.00000 0.00003 34 3PZ 0.00000 0.00000 0.00000 0.00048 35 5 H 1S -0.01215 0.00001 0.00000 0.00000 0.22131 36 2S -0.07001 0.00007 0.00002 -0.00015 0.15322 37 3PX -0.00011 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00009 0.00000 0.00000 0.00000 0.00000 40 6 H 1S -0.01215 0.00001 0.00000 0.00000 0.00000 41 2S -0.07001 0.00007 0.00002 -0.00015 0.00096 42 3PX -0.00011 0.00000 0.00000 0.00000 0.00000 43 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00009 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.27591 37 3PX 0.00000 0.00044 38 3PY 0.00000 0.00000 0.00017 39 3PZ 0.00000 0.00000 0.00000 0.00006 40 6 H 1S 0.00096 0.00000 0.00000 0.00000 0.22131 41 2S 0.01393 0.00003 0.00000 0.00000 0.15322 42 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 2S 0.27591 42 3PX 0.00000 0.00044 43 3PY 0.00000 0.00000 0.00017 44 3PZ 0.00000 0.00000 0.00000 0.00006 Gross orbital populations: 1 1 1 P 1S 1.99856 2 2S 1.98935 3 2PX 1.98965 4 2PY 1.98965 5 2PZ 1.99007 6 3S 1.17790 7 3PX 0.78938 8 3PY 0.78938 9 3PZ 0.84660 10 4S 0.32327 11 4PX 0.16636 12 4PY 0.16636 13 4PZ 0.27868 14 5XX 0.02969 15 5YY 0.02969 16 5ZZ 0.11692 17 5XY 0.02675 18 5XZ 0.00000 19 5YZ 0.00000 20 2 H 1S 0.51672 21 2S 0.48435 22 3PX 0.00044 23 3PY 0.00659 24 3PZ 0.00099 25 3 H 1S 0.53134 26 2S 0.59937 27 3PX 0.00058 28 3PY 0.00058 29 3PZ 0.00537 30 4 H 1S 0.53134 31 2S 0.59937 32 3PX 0.00058 33 3PY 0.00058 34 3PZ 0.00537 35 5 H 1S 0.51672 36 2S 0.48435 37 3PX 0.00505 38 3PY 0.00198 39 3PZ 0.00099 40 6 H 1S 0.51672 41 2S 0.48435 42 3PX 0.00505 43 3PY 0.00198 44 3PZ 0.00099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.048709 0.359896 0.284932 0.284932 0.359896 0.359896 2 H 0.359896 0.804321 -0.093468 -0.093468 0.015905 0.015905 3 H 0.284932 -0.093468 1.101344 0.031362 -0.093468 -0.093468 4 H 0.284932 -0.093468 0.031362 1.101344 -0.093468 -0.093468 5 H 0.359896 0.015905 -0.093468 -0.093468 0.804321 0.015905 6 H 0.359896 0.015905 -0.093468 -0.093468 0.015905 0.804321 Mulliken charges: 1 1 P 0.301739 2 H -0.009091 3 H -0.137232 4 H -0.137232 5 H -0.009091 6 H -0.009091 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 Electronic spatial extent (au): = 77.3168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1978 YY= -16.1978 ZZ= -20.7639 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5220 YY= 1.5220 ZZ= -3.0440 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.1951 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.1951 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.5769 YYYY= -36.5769 ZZZZ= -65.1821 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.1923 XXZZ= -14.9597 YYZZ= -14.9597 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.964772524598D+01 E-N=-8.758611664117D+02 KE= 3.429129148814D+02 Symmetry A1 KE= 2.797520860706D+02 Symmetry A2 KE= 9.885686062712D-21 Symmetry B1 KE= 3.159460069400D+01 Symmetry B2 KE= 3.156622811679D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -77.145833 106.046870 2 (A1')--O -6.606932 15.693485 3 (E')--O -4.770175 14.717453 4 (E')--O -4.770175 14.717453 5 (A2")--O -4.766430 14.719808 6 (A1')--O -0.684874 1.596837 7 (E')--O -0.426815 1.079847 8 (E')--O -0.426815 1.079847 9 (A2")--O -0.409475 1.063306 10 (A1')--O -0.214629 0.741550 11 (E')--V 0.042780 0.852375 12 (E')--V 0.042780 0.852375 13 (A1')--V 0.054354 1.650933 14 (A2")--V 0.207454 1.600092 15 (E')--V 0.252611 1.761961 16 (E')--V 0.252611 1.761961 17 (A2")--V 0.283683 1.073335 18 (A1')--V 0.419886 1.037438 19 (A1')--V 0.580934 1.431815 20 (E")--V 0.597332 1.828265 21 (E")--V 0.597332 1.828265 22 (E')--V 0.682638 1.770700 23 (E')--V 0.682638 1.770700 24 (A1')--V 0.858309 2.387480 25 (A2")--V 1.016618 2.413758 26 (E')--V 1.061189 2.561746 27 (E')--V 1.061189 2.561746 28 (A1')--V 1.225371 2.643186 29 (A2')--V 1.944428 2.750894 30 (E")--V 2.001423 2.781891 31 (E")--V 2.001423 2.781891 32 (E')--V 2.048915 2.826105 33 (E')--V 2.048915 2.826105 34 (A2")--V 2.092827 2.893606 35 (E')--V 2.226012 3.045577 36 (E')--V 2.226012 3.045577 37 (E")--V 2.245721 3.094524 38 (E")--V 2.245721 3.094524 39 (A1')--V 2.472440 4.305839 40 (A2")--V 2.622128 3.777220 41 (E')--V 2.797239 4.167240 42 (E')--V 2.797239 4.167240 43 (A1')--V 2.830459 4.272680 44 (A1')--V 3.659709 9.983551 Total kinetic energy from orbitals= 3.429129148814D+02 ******************************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 Analyzing the SCF density Job title: CBrown_ph5_optf_pop.gjf Storage needed: 6104 in NPA, 7931 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.57315 2 P 1 S Cor( 2S) 1.99914 -7.01210 3 P 1 S Val( 3S) 1.27483 -0.47112 4 P 1 S Ryd( 4S) 0.00023 0.45824 5 P 1 S Ryd( 5S) 0.00000 3.47347 6 P 1 px Cor( 2p) 1.99992 -4.76229 7 P 1 px Val( 3p) 1.03836 -0.12753 8 P 1 px Ryd( 4p) 0.00029 0.23341 9 P 1 py Cor( 2p) 1.99992 -4.76229 10 P 1 py Val( 3p) 1.03836 -0.12753 11 P 1 py Ryd( 4p) 0.00029 0.23341 12 P 1 pz Cor( 2p) 1.99989 -4.75833 13 P 1 pz Val( 3p) 1.16081 -0.08400 14 P 1 pz Ryd( 4p) 0.00102 0.28653 15 P 1 dxy Ryd( 3d) 0.00970 0.82287 16 P 1 dxz Ryd( 3d) 0.00000 0.64042 17 P 1 dyz Ryd( 3d) 0.00000 0.64042 18 P 1 dx2y2 Ryd( 3d) 0.00970 0.82287 19 P 1 dz2 Ryd( 3d) 0.05561 0.90378 20 H 2 S Val( 1S) 1.01164 -0.12264 21 H 2 S Ryd( 2S) 0.00316 0.79504 22 H 2 px Ryd( 2p) 0.00003 2.09323 23 H 2 py Ryd( 2p) 0.00037 2.68945 24 H 2 pz Ryd( 2p) 0.00005 2.10796 25 H 3 S Val( 1S) 1.17713 -0.08949 26 H 3 S Ryd( 2S) 0.00560 0.87050 27 H 3 px Ryd( 2p) 0.00002 2.12364 28 H 3 py Ryd( 2p) 0.00002 2.12364 29 H 3 pz Ryd( 2p) 0.00033 2.68770 30 H 4 S Val( 1S) 1.17713 -0.08949 31 H 4 S Ryd( 2S) 0.00560 0.87050 32 H 4 px Ryd( 2p) 0.00002 2.12364 33 H 4 py Ryd( 2p) 0.00002 2.12364 34 H 4 pz Ryd( 2p) 0.00033 2.68770 35 H 5 S Val( 1S) 1.01164 -0.12264 36 H 5 S Ryd( 2S) 0.00316 0.79504 37 H 5 px Ryd( 2p) 0.00029 2.54040 38 H 5 py Ryd( 2p) 0.00011 2.24228 39 H 5 pz Ryd( 2p) 0.00005 2.10796 40 H 6 S Val( 1S) 1.01164 -0.12264 41 H 6 S Ryd( 2S) 0.00316 0.79504 42 H 6 px Ryd( 2p) 0.00029 2.54040 43 H 6 py Ryd( 2p) 0.00011 2.24228 44 H 6 pz Ryd( 2p) 0.00005 2.10796 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.41196 9.99887 4.51235 0.07682 14.58804 H 2 -0.01525 0.00000 1.01164 0.00361 1.01525 H 3 -0.18310 0.00000 1.17713 0.00597 1.18310 H 4 -0.18310 0.00000 1.17713 0.00597 1.18310 H 5 -0.01525 0.00000 1.01164 0.00361 1.01525 H 6 -0.01525 0.00000 1.01164 0.00361 1.01525 ======================================================================= * Total * 0.00000 9.99887 9.90154 0.09959 20.00000 Natural Population -------------------------------------------------------- Core 9.99887 ( 99.9887% of 10) Valence 9.90154 ( 99.0154% of 10) Natural Minimal Basis 19.90041 ( 99.5020% of 20) Natural Rydberg Basis 0.09959 ( 0.4980% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.27)3p( 3.24)3d( 0.08) H 2 1S( 1.01) H 3 1S( 1.18)2S( 0.01) H 4 1S( 1.18)2S( 0.01) H 5 1S( 1.01) H 6 1S( 1.01) 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 19.29795 0.70205 5 5 0 0 2 2 0.12 2(2) 1.90 19.29795 0.70205 5 5 0 0 2 2 0.12 3(1) 1.80 19.29795 0.70205 5 5 0 0 2 2 0.12 4(2) 1.80 19.29795 0.70205 5 5 0 0 2 2 0.12 5(1) 1.70 19.29795 0.70205 5 5 0 0 0 2 0.12 6(2) 1.70 19.29795 0.70205 5 5 0 0 0 2 0.12 7(1) 1.60 19.29795 0.70205 5 5 0 0 0 2 0.12 8(2) 1.60 19.29795 0.70205 5 5 0 0 0 2 0.12 9(1) 1.50 19.29795 0.70205 5 5 0 0 0 2 0.12 10(2) 1.50 19.29795 0.70205 5 5 0 0 0 2 0.12 11(1) 1.90 19.29795 0.70205 5 5 0 0 2 2 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99887 ( 99.989% of 10) Valence Lewis 9.29909 ( 92.991% of 10) ================== ============================ Total Lewis 19.29795 ( 96.490% of 20) ----------------------------------------------------- Valence non-Lewis 0.67811 ( 3.391% of 20) Rydberg non-Lewis 0.02394 ( 0.120% of 20) ================== ============================ Total non-Lewis 0.70205 ( 3.510% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90651) BD ( 1) P 1 - H 2 ( 49.05%) 0.7004* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.8126 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0785 -0.3468 ( 50.95%) 0.7138* H 2 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 0.0000 -0.0197 0.0000 2. (1.78978) BD ( 1) P 1 - H 3 ( 38.96%) 0.6242* P 1 s( 18.25%)p 2.74( 50.00%)d 1.74( 31.75%) 0.0000 0.0003 0.4256 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7068 0.0209 0.0000 0.0000 0.0000 0.0000 0.5635 ( 61.04%) 0.7813* H 3 s( 99.97%)p 0.00( 0.03%) 0.9994 0.0294 0.0000 0.0000 -0.0181 3. (1.78978) BD ( 1) P 1 - H 4 ( 38.96%) 0.6242* P 1 s( 18.25%)p 2.74( 50.00%)d 1.74( 31.75%) 0.0000 0.0003 0.4256 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.7068 -0.0209 0.0000 0.0000 0.0000 0.0000 0.5635 ( 61.04%) 0.7813* H 4 s( 99.97%)p 0.00( 0.03%) 0.9994 0.0294 0.0000 0.0000 0.0181 4. (1.90651) BD ( 1) P 1 - H 5 ( 49.05%) 0.7004* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 0.7037 -0.0116 0.0000 -0.4063 0.0067 0.0000 0.0000 0.0000 -0.0680 0.0000 0.0000 0.0392 -0.3468 ( 50.95%) 0.7138* H 5 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 -0.0171 0.0099 0.0000 5. (1.90651) BD ( 1) P 1 - H 6 ( 49.05%) 0.7004* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 -0.7037 0.0116 0.0000 -0.4063 0.0067 0.0000 0.0000 0.0000 0.0680 0.0000 0.0000 0.0392 -0.3468 ( 50.95%) 0.7138* H 6 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 0.0171 0.0099 0.0000 6. (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 7. (1.99914) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 -0.0005 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 -0.0003 8. (1.99992) 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 9. (1.99992) 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 10. (1.99989) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.00001) RY*( 1) P 1 s( 0.00%)p 1.00( 5.13%)d18.50( 94.87%) 12. (0.00001) RY*( 2) P 1 s( 0.00%)p 1.00( 5.13%)d18.50( 94.87%) 13. (0.00000) RY*( 3) P 1 s( 0.00%)p 1.00( 95.80%)d 0.04( 4.20%) 14. (0.00000) RY*( 4) P 1 s( 0.00%)p 1.00( 95.80%)d 0.04( 4.20%) 15. (0.00000) RY*( 5) P 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 6) P 1 s( 99.59%)p 0.00( 0.00%)d 0.00( 0.41%) 17. (0.00000) RY*( 7) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 8) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*( 9) P 1 s(100.00%) 20. (0.00341) RY*( 1) H 2 s( 99.04%)p 0.01( 0.96%) -0.0167 0.9951 0.0000 -0.0977 0.0000 21. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00003) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 23. (0.00001) RY*( 4) H 2 s( 0.99%)p99.57( 99.01%) 24. (0.00666) RY*( 1) H 3 s( 99.22%)p 0.01( 0.78%) -0.0309 0.9956 0.0000 0.0000 -0.0883 25. (0.00002) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 26. (0.00002) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 3 s( 0.81%)p99.99( 99.19%) 28. (0.00666) RY*( 1) H 4 s( 99.22%)p 0.01( 0.78%) -0.0309 0.9956 0.0000 0.0000 0.0883 29. (0.00002) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 30. (0.00002) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 4 s( 0.81%)p99.99( 99.19%) 32. (0.00341) RY*( 1) H 5 s( 99.04%)p 0.01( 0.96%) -0.0167 0.9951 -0.0846 0.0489 0.0000 33. (0.00005) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 34. (0.00002) RY*( 3) H 5 s( 0.25%)p99.99( 99.75%) 35. (0.00001) RY*( 4) H 5 s( 0.75%)p99.99( 99.25%) 36. (0.00341) RY*( 1) H 6 s( 99.04%)p 0.01( 0.96%) -0.0167 0.9951 0.0846 0.0489 0.0000 37. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 38. (0.00002) RY*( 3) H 6 s( 0.25%)p99.99( 99.75%) 39. (0.00001) RY*( 4) H 6 s( 0.75%)p99.99( 99.25%) 40. (0.08234) BD*( 1) P 1 - H 2 ( 50.95%) 0.7138* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.8126 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0785 -0.3468 ( 49.05%) -0.7004* H 2 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 0.0000 -0.0197 0.0000 41. (0.21554) BD*( 1) P 1 - H 3 ( 61.04%) 0.7813* P 1 s( 18.25%)p 2.74( 50.00%)d 1.74( 31.75%) 0.0000 0.0003 0.4256 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7068 0.0209 0.0000 0.0000 0.0000 0.0000 0.5635 ( 38.96%) -0.6242* H 3 s( 99.97%)p 0.00( 0.03%) 0.9994 0.0294 0.0000 0.0000 -0.0181 42. (0.21554) BD*( 1) P 1 - H 4 ( 61.04%) 0.7813* P 1 s( 18.25%)p 2.74( 50.00%)d 1.74( 31.75%) 0.0000 0.0003 0.4256 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.7068 -0.0209 0.0000 0.0000 0.0000 0.0000 0.5635 ( 38.96%) -0.6242* H 4 s( 99.97%)p 0.00( 0.03%) 0.9994 0.0294 0.0000 0.0000 0.0181 43. (0.08234) BD*( 1) P 1 - H 5 ( 50.95%) 0.7138* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 0.7037 -0.0116 0.0000 -0.4063 0.0067 0.0000 0.0000 0.0000 -0.0680 0.0000 0.0000 0.0392 -0.3468 ( 49.05%) -0.7004* H 5 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 -0.0171 0.0099 0.0000 44. (0.08234) BD*( 1) P 1 - H 6 ( 50.95%) 0.7138* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 -0.7037 0.0116 0.0000 -0.4063 0.0067 0.0000 0.0000 0.0000 0.0680 0.0000 0.0000 0.0392 -0.3468 ( 49.05%) -0.7004* H 6 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 0.0171 0.0099 0.0000 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 ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - H 2 / 40. BD*( 1) P 1 - H 2 0.52 0.72 0.017 1. BD ( 1) P 1 - H 2 / 41. BD*( 1) P 1 - H 3 32.13 0.86 0.153 1. BD ( 1) P 1 - H 2 / 42. BD*( 1) P 1 - H 4 32.13 0.86 0.153 1. BD ( 1) P 1 - H 2 / 43. BD*( 1) P 1 - H 5 2.76 0.72 0.040 1. BD ( 1) P 1 - H 2 / 44. BD*( 1) P 1 - H 6 2.76 0.72 0.040 2. BD ( 1) P 1 - H 3 / 16. RY*( 6) P 1 0.78 0.79 0.023 2. BD ( 1) P 1 - H 3 / 28. RY*( 1) H 4 1.05 1.20 0.033 2. BD ( 1) P 1 - H 3 / 40. BD*( 1) P 1 - H 2 26.50 0.59 0.116 2. BD ( 1) P 1 - H 3 / 41. BD*( 1) P 1 - H 3 2.65 0.73 0.039 2. BD ( 1) P 1 - H 3 / 42. BD*( 1) P 1 - H 4 52.75 0.73 0.176 2. BD ( 1) P 1 - H 3 / 43. BD*( 1) P 1 - H 5 26.50 0.59 0.116 2. BD ( 1) P 1 - H 3 / 44. BD*( 1) P 1 - H 6 26.50 0.59 0.116 3. BD ( 1) P 1 - H 4 / 16. RY*( 6) P 1 0.78 0.79 0.023 3. BD ( 1) P 1 - H 4 / 24. RY*( 1) H 3 1.05 1.20 0.033 3. BD ( 1) P 1 - H 4 / 40. BD*( 1) P 1 - H 2 26.50 0.59 0.116 3. BD ( 1) P 1 - H 4 / 41. BD*( 1) P 1 - H 3 52.75 0.73 0.176 3. BD ( 1) P 1 - H 4 / 42. BD*( 1) P 1 - H 4 2.65 0.73 0.039 3. BD ( 1) P 1 - H 4 / 43. BD*( 1) P 1 - H 5 26.50 0.59 0.116 3. BD ( 1) P 1 - H 4 / 44. BD*( 1) P 1 - H 6 26.50 0.59 0.116 4. BD ( 1) P 1 - H 5 / 40. BD*( 1) P 1 - H 2 2.76 0.72 0.040 4. BD ( 1) P 1 - H 5 / 41. BD*( 1) P 1 - H 3 32.13 0.86 0.153 4. BD ( 1) P 1 - H 5 / 42. BD*( 1) P 1 - H 4 32.13 0.86 0.153 4. BD ( 1) P 1 - H 5 / 43. BD*( 1) P 1 - H 5 0.52 0.72 0.017 4. BD ( 1) P 1 - H 5 / 44. BD*( 1) P 1 - H 6 2.76 0.72 0.040 5. BD ( 1) P 1 - H 6 / 40. BD*( 1) P 1 - H 2 2.76 0.72 0.040 5. BD ( 1) P 1 - H 6 / 41. BD*( 1) P 1 - H 3 32.13 0.86 0.153 5. BD ( 1) P 1 - H 6 / 42. BD*( 1) P 1 - H 4 32.13 0.86 0.153 5. BD ( 1) P 1 - H 6 / 43. BD*( 1) P 1 - H 5 2.76 0.72 0.040 5. BD ( 1) P 1 - H 6 / 44. BD*( 1) P 1 - H 6 0.52 0.72 0.017 7. CR ( 2) P 1 / 20. RY*( 1) H 2 0.65 7.82 0.064 7. CR ( 2) P 1 / 32. RY*( 1) H 5 0.65 7.82 0.064 7. CR ( 2) P 1 / 36. RY*( 1) H 6 0.65 7.82 0.064 7. CR ( 2) P 1 / 40. BD*( 1) P 1 - H 2 0.79 7.28 0.069 7. CR ( 2) P 1 / 41. BD*( 1) P 1 - H 3 1.88 7.42 0.112 7. CR ( 2) P 1 / 42. BD*( 1) P 1 - H 4 1.88 7.42 0.112 7. CR ( 2) P 1 / 43. BD*( 1) P 1 - H 5 0.79 7.28 0.069 7. CR ( 2) P 1 / 44. BD*( 1) P 1 - H 6 0.79 7.28 0.069 41. BD*( 1) P 1 - H 3 / 16. RY*( 6) P 1 3.47 0.06 0.040 41. BD*( 1) P 1 - H 3 / 24. RY*( 1) H 3 30.28 0.47 0.318 41. BD*( 1) P 1 - H 3 / 27. RY*( 4) H 3 0.59 2.27 0.099 42. BD*( 1) P 1 - H 4 / 16. RY*( 6) P 1 3.47 0.06 0.040 42. BD*( 1) P 1 - H 4 / 28. RY*( 1) H 4 30.28 0.47 0.318 42. BD*( 1) P 1 - H 4 / 31. RY*( 4) H 4 0.59 2.27 0.099 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H5P) 1. BD ( 1) P 1 - H 2 1.90651 -0.45103 41(g),42(g),43(g),44(g) 40(g) 2. BD ( 1) P 1 - H 3 1.78978 -0.32460 42(g),40(g),43(g),44(g) 41(g),28(v),16(g) 3. BD ( 1) P 1 - H 4 1.78978 -0.32460 41(g),40(g),43(g),44(g) 42(g),24(v),16(g) 4. BD ( 1) P 1 - H 5 1.90651 -0.45103 41(g),42(g),40(g),44(g) 43(g) 5. BD ( 1) P 1 - H 6 1.90651 -0.45103 41(g),42(g),40(g),43(g) 44(g) 6. CR ( 1) P 1 2.00000 -76.57315 7. CR ( 2) P 1 1.99914 -7.01134 41(g),42(g),40(g),43(g) 44(g),20(v),32(v),36(v) 8. CR ( 3) P 1 1.99992 -4.76229 9. CR ( 4) P 1 1.99992 -4.76229 10. CR ( 5) P 1 1.99989 -4.75831 11. RY*( 1) P 1 0.00001 0.74200 12. RY*( 2) P 1 0.00001 0.74200 13. RY*( 3) P 1 0.00000 0.29441 14. RY*( 4) P 1 0.00000 0.29441 15. RY*( 5) P 1 0.00000 0.28760 16. RY*( 6) P 1 0.00000 0.46843 17. RY*( 7) P 1 0.00000 0.64042 18. RY*( 8) P 1 0.00000 0.64042 19. RY*( 9) P 1 0.00000 3.47347 20. RY*( 1) H 2 0.00341 0.80809 21. RY*( 2) H 2 0.00005 2.10796 22. RY*( 3) H 2 0.00003 2.09323 23. RY*( 4) H 2 0.00001 2.66863 24. RY*( 1) H 3 0.00666 0.87277 25. RY*( 2) H 3 0.00002 2.12364 26. RY*( 3) H 3 0.00002 2.12364 27. RY*( 4) H 3 0.00000 2.67390 28. RY*( 1) H 4 0.00666 0.87277 29. RY*( 2) H 4 0.00002 2.12364 30. RY*( 3) H 4 0.00002 2.12364 31. RY*( 4) H 4 0.00000 2.67390 32. RY*( 1) H 5 0.00341 0.80809 33. RY*( 2) H 5 0.00005 2.10796 34. RY*( 3) H 5 0.00002 2.23608 35. RY*( 4) H 5 0.00001 2.52578 36. RY*( 1) H 6 0.00341 0.80809 37. RY*( 2) H 6 0.00005 2.10796 38. RY*( 3) H 6 0.00002 2.23608 39. RY*( 4) H 6 0.00001 2.52578 40. BD*( 1) P 1 - H 2 0.08234 0.26979 41. BD*( 1) P 1 - H 3 0.21554 0.40686 42(g),24(g),40(g),43(g) 44(g),16(g),27(g) 42. BD*( 1) P 1 - H 4 0.21554 0.40686 41(g),28(g),40(g),43(g) 44(g),16(g),31(g) 43. BD*( 1) P 1 - H 5 0.08234 0.26979 44. BD*( 1) P 1 - H 6 0.08234 0.26979 ------------------------------- Total Lewis 19.29795 ( 96.4898%) Valence non-Lewis 0.67811 ( 3.3905%) Rydberg non-Lewis 0.02394 ( 0.1197%) ------------------------------- Total unit 1 20.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-115|FOpt|RB3LYP|6-31G(d,p)|H5P1|CMB1517|20- Mar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||CBrown_ph5_optf_pop.gjf||0,1|P,0.,0.,0.|H, -0.0000000026,1.4331559009,0.|H,0.,0.,-1.4868701483|H,0.,0.,1.48687014 83|H,-1.2411494164,-0.7165779527,0.|H,1.241149419,-0.7165779482,0.||Ve rsion=EM64W-G09RevD.01|State=1-A1'|HF=-344.2549105|RMSD=7.245e-010|RMS F=4.715e-006|Dipole=0.,0.,0.|Quadrupole=1.1315872,1.1315872,-2.2631744 ,0.,0.,0.|PG=D03H [O(P1),C3(H1.H1),3C2(H1)]||@ NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 0 days 0 hours 2 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 12:15:32 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cmb1517\1styearlab\CBrown_ph5_optf_pop.chk" ----------------------- CBrown_ph5_optf_pop.gjf ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.,0.,0. H,0,-0.0000000026,1.4331559009,0. H,0,0.,0.,-1.4868701483 H,0,0.,0.,1.4868701483 H,0,-1.2411494164,-0.7165779527,0. H,0,1.241149419,-0.7165779482,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4332 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4869 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4869 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4332 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.4332 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 120.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 90.0 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 90.0 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 120.0 calculate D2E/DX2 analytically ! ! A10 L(3,1,4,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(3,1,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,4) 90.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 90.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.433156 0.000000 3 1 0 0.000000 0.000000 -1.486870 4 1 0 0.000000 0.000000 1.486870 5 1 0 -1.241149 -0.716578 0.000000 6 1 0 1.241149 -0.716578 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 H 1.433156 0.000000 3 H 1.486870 2.065120 0.000000 4 H 1.486870 2.065120 2.973740 0.000000 5 H 1.433156 2.482299 2.065120 2.065120 0.000000 6 H 1.433156 2.482299 2.065120 2.065120 2.482299 6 6 H 0.000000 Stoichiometry H5P Framework group D3H[O(P),C3(H.H),3C2(H)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.433156 0.000000 3 1 0 0.000000 0.000000 1.486870 4 1 0 0.000000 0.000000 -1.486870 5 1 0 1.241149 -0.716578 0.000000 6 1 0 -1.241149 -0.716578 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 81.3811693 66.8386729 66.8386729 Standard basis: 6-31G(d,p) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 44 basis functions, 87 primitive gaussians, 44 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.6477252460 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 44 RedAO= T EigKep= 1.87D-02 NBF= 21 3 10 10 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 21 3 10 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cmb1517\1styearlab\CBrown_ph5_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') Virtual (E') (E') (A1') (A2") (E') (E') (A2") (A1') (A1') (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=1386445. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -344.254910494 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 44 NBasis= 44 NAE= 10 NBE= 10 NFC= 0 NFV= 0 NROrb= 44 NOA= 10 NOB= 10 NVA= 34 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1360547. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.83D-15 8.33D-09 XBig12= 2.12D+01 4.09D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.83D-15 8.33D-09 XBig12= 2.31D-01 3.88D-01. 12 vectors produced by pass 2 Test12= 2.83D-15 8.33D-09 XBig12= 3.50D-03 2.04D-02. 12 vectors produced by pass 3 Test12= 2.83D-15 8.33D-09 XBig12= 6.36D-06 1.19D-03. 12 vectors produced by pass 4 Test12= 2.83D-15 8.33D-09 XBig12= 3.85D-09 2.03D-05. 5 vectors produced by pass 5 Test12= 2.83D-15 8.33D-09 XBig12= 1.00D-12 3.98D-07. InvSVY: IOpt=1 It= 1 EMax= 1.45D-16 Solved reduced A of dimension 65 with 12 vectors. Isotropic polarizability for W= 0.000000 24.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') Virtual (E') (E') (A1') (A2") (E') (E') (A2") (A1') (A1') (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (E') (E') (E") (E") (A1') (A2") (E') (E') (A1') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -77.14583 -6.60693 -4.77017 -4.77017 -4.76643 Alpha occ. eigenvalues -- -0.68487 -0.42682 -0.42682 -0.40948 -0.21463 Alpha virt. eigenvalues -- 0.04278 0.04278 0.05435 0.20745 0.25261 Alpha virt. eigenvalues -- 0.25261 0.28368 0.41989 0.58093 0.59733 Alpha virt. eigenvalues -- 0.59733 0.68264 0.68264 0.85831 1.01662 Alpha virt. eigenvalues -- 1.06119 1.06119 1.22537 1.94443 2.00142 Alpha virt. eigenvalues -- 2.00142 2.04892 2.04892 2.09283 2.22601 Alpha virt. eigenvalues -- 2.22601 2.24572 2.24572 2.47244 2.62213 Alpha virt. eigenvalues -- 2.79724 2.79724 2.83046 3.65971 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--O Eigenvalues -- -77.14583 -6.60693 -4.77017 -4.77017 -4.76643 1 1 P 1S 0.99625 -0.27420 0.00000 0.00000 0.00000 2 2S 0.01413 1.02383 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.99207 0.00000 4 2PY 0.00000 0.00000 0.99207 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.99216 6 3S -0.02717 0.07659 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.02775 0.00000 8 3PY 0.00000 0.00000 0.02775 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.02745 10 4S 0.00571 -0.02584 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00791 0.00000 12 4PY 0.00000 0.00000 -0.00791 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00912 14 5XX 0.00949 -0.01817 -0.00072 0.00000 0.00000 15 5YY 0.00949 -0.01817 0.00072 0.00000 0.00000 16 5ZZ 0.00949 -0.01857 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.00083 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00022 -0.00106 -0.00158 0.00000 0.00000 21 2S -0.00070 0.00386 0.00123 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00027 0.00000 23 3PY 0.00016 -0.00015 0.00040 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00037 25 3 H 1S 0.00021 -0.00091 0.00000 0.00000 -0.00157 26 2S -0.00060 0.00328 0.00000 0.00000 0.00219 27 3PX 0.00000 0.00000 0.00000 -0.00038 0.00000 28 3PY 0.00000 0.00000 -0.00038 0.00000 0.00000 29 3PZ 0.00012 0.00001 0.00000 0.00000 0.00055 30 4 H 1S 0.00021 -0.00091 0.00000 0.00000 0.00157 31 2S -0.00060 0.00328 0.00000 0.00000 -0.00219 32 3PX 0.00000 0.00000 0.00000 -0.00038 0.00000 33 3PY 0.00000 0.00000 -0.00038 0.00000 0.00000 34 3PZ -0.00012 -0.00001 0.00000 0.00000 0.00055 35 5 H 1S 0.00022 -0.00106 0.00079 -0.00137 0.00000 36 2S -0.00070 0.00386 -0.00062 0.00107 0.00000 37 3PX 0.00014 -0.00013 -0.00029 0.00023 0.00000 38 3PY -0.00008 0.00007 -0.00010 -0.00029 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00037 40 6 H 1S 0.00022 -0.00106 0.00079 0.00137 0.00000 41 2S -0.00070 0.00386 -0.00062 -0.00107 0.00000 42 3PX -0.00014 0.00013 0.00029 0.00023 0.00000 43 3PY -0.00008 0.00007 -0.00010 0.00029 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00037 6 7 8 9 10 (A1')--O (E')--O (E')--O (A2")--O (A1')--O Eigenvalues -- -0.68487 -0.42682 -0.42682 -0.40948 -0.21463 1 1 P 1S 0.06663 0.00000 0.00000 0.00000 0.00082 2 2S -0.30285 0.00000 0.00000 0.00000 -0.00001 3 2PX 0.00000 0.00000 -0.19302 0.00000 0.00000 4 2PY 0.00000 -0.19302 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.19858 0.00000 6 3S 0.63553 0.00000 0.00000 0.00000 0.01926 7 3PX 0.00000 0.00000 0.48332 0.00000 0.00000 8 3PY 0.00000 0.48332 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.50011 0.00000 10 4S 0.18785 0.00000 0.00000 0.00000 -0.04013 11 4PX 0.00000 0.00000 0.10246 0.00000 0.00000 12 4PY 0.00000 0.10246 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.16087 0.00000 14 5XX -0.00624 -0.05390 0.00000 0.00000 -0.08555 15 5YY -0.00624 0.05390 0.00000 0.00000 -0.08555 16 5ZZ -0.01136 0.00000 0.00000 0.00000 0.17888 17 5XY 0.00000 0.00000 -0.06224 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.11045 0.27129 0.00000 0.00000 -0.15766 21 2S 0.04938 0.25413 0.00000 0.00000 -0.26630 22 3PX 0.00000 0.00000 0.00369 0.00000 0.00000 23 3PY -0.01074 -0.01251 0.00000 0.00000 0.00424 24 3PZ 0.00000 0.00000 0.00000 0.00546 0.00000 25 3 H 1S 0.08572 0.00000 0.00000 0.21304 0.24526 26 2S 0.03446 0.00000 0.00000 0.17252 0.45527 27 3PX 0.00000 0.00000 0.00387 0.00000 0.00000 28 3PY 0.00000 0.00387 0.00000 0.00000 0.00000 29 3PZ -0.00772 0.00000 0.00000 -0.01140 -0.00708 30 4 H 1S 0.08572 0.00000 0.00000 -0.21304 0.24526 31 2S 0.03446 0.00000 0.00000 -0.17252 0.45527 32 3PX 0.00000 0.00000 0.00387 0.00000 0.00000 33 3PY 0.00000 0.00387 0.00000 0.00000 0.00000 34 3PZ 0.00772 0.00000 0.00000 -0.01140 0.00708 35 5 H 1S 0.11045 -0.13564 0.23494 0.00000 -0.15766 36 2S 0.04938 -0.12706 0.22008 0.00000 -0.26630 37 3PX -0.00930 0.00702 -0.00846 0.00000 0.00367 38 3PY 0.00537 -0.00036 0.00702 0.00000 -0.00212 39 3PZ 0.00000 0.00000 0.00000 0.00546 0.00000 40 6 H 1S 0.11045 -0.13564 -0.23494 0.00000 -0.15766 41 2S 0.04938 -0.12706 -0.22008 0.00000 -0.26630 42 3PX 0.00930 -0.00702 -0.00846 0.00000 -0.00367 43 3PY 0.00537 -0.00036 -0.00702 0.00000 -0.00212 44 3PZ 0.00000 0.00000 0.00000 0.00546 0.00000 11 12 13 14 15 (E')--V (E')--V (A1')--V (A2")--V (E')--V Eigenvalues -- 0.04278 0.04278 0.05435 0.20745 0.25261 1 1 P 1S 0.00000 0.00000 0.06181 0.00000 0.00000 2 2S 0.00000 0.00000 -0.23488 0.00000 0.00000 3 2PX 0.00000 -0.13119 0.00000 0.00000 0.00000 4 2PY -0.13119 0.00000 0.00000 0.00000 0.27547 5 2PZ 0.00000 0.00000 0.00000 0.24013 0.00000 6 3S 0.00000 0.00000 0.89232 0.00000 0.00000 7 3PX 0.00000 0.38111 0.00000 0.00000 0.00000 8 3PY 0.38111 0.00000 0.00000 0.00000 -1.18659 9 3PZ 0.00000 0.00000 0.00000 -0.87474 0.00000 10 4S 0.00000 0.00000 1.34880 0.00000 0.00000 11 4PX 0.00000 1.40328 0.00000 0.00000 0.00000 12 4PY 1.40328 0.00000 0.00000 0.00000 1.26962 13 4PZ 0.00000 0.00000 0.00000 -1.42724 0.00000 14 5XX 0.14375 0.00000 0.00168 0.00000 0.06021 15 5YY -0.14375 0.00000 0.00168 0.00000 -0.06021 16 5ZZ 0.00000 0.00000 -0.01241 0.00000 0.00000 17 5XY 0.00000 0.16598 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.16825 0.00000 -0.09276 0.00000 -0.07233 21 2S -1.29440 0.00000 -0.75903 0.00000 0.00607 22 3PX 0.00000 0.02724 0.00000 0.00000 0.00000 23 3PY -0.00005 0.00000 -0.00895 0.00000 0.03513 24 3PZ 0.00000 0.00000 0.00000 -0.01496 0.00000 25 3 H 1S 0.00000 0.00000 -0.06938 0.11986 0.00000 26 2S 0.00000 0.00000 -0.61715 1.54470 0.00000 27 3PX 0.00000 0.00527 0.00000 0.00000 0.00000 28 3PY 0.00527 0.00000 0.00000 0.00000 -0.00296 29 3PZ 0.00000 0.00000 -0.00831 0.01338 0.00000 30 4 H 1S 0.00000 0.00000 -0.06938 -0.11986 0.00000 31 2S 0.00000 0.00000 -0.61715 -1.54470 0.00000 32 3PX 0.00000 0.00527 0.00000 0.00000 0.00000 33 3PY 0.00527 0.00000 0.00000 0.00000 -0.00296 34 3PZ 0.00000 0.00000 0.00831 0.01338 0.00000 35 5 H 1S 0.08413 -0.14571 -0.09276 0.00000 0.03616 36 2S 0.64720 -1.12098 -0.75903 0.00000 -0.00304 37 3PX 0.01182 0.00677 -0.00775 0.00000 -0.01468 38 3PY 0.02041 0.01182 0.00447 0.00000 0.00971 39 3PZ 0.00000 0.00000 0.00000 -0.01496 0.00000 40 6 H 1S 0.08413 0.14571 -0.09276 0.00000 0.03616 41 2S 0.64720 1.12098 -0.75903 0.00000 -0.00304 42 3PX -0.01182 0.00677 0.00775 0.00000 0.01468 43 3PY 0.02041 -0.01182 0.00447 0.00000 0.00971 44 3PZ 0.00000 0.00000 0.00000 -0.01496 0.00000 16 17 18 19 20 (E')--V (A2")--V (A1')--V (A1')--V (E")--V Eigenvalues -- 0.25261 0.28368 0.41989 0.58093 0.59733 1 1 P 1S 0.00000 0.00000 -0.04988 -0.00216 0.00000 2 2S 0.00000 0.00000 -0.16144 -0.00171 0.00000 3 2PX 0.27547 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.18292 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -1.94306 -0.06209 0.00000 7 3PX -1.18659 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.88719 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 5.87693 0.25764 0.00000 11 4PX 1.26962 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 2.77037 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.01083 0.33176 0.00000 15 5YY 0.00000 0.00000 -0.01083 0.33176 0.00000 16 5ZZ 0.00000 0.00000 -0.05933 -0.67921 0.00000 17 5XY 0.06952 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.94177 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 -0.18665 0.22802 0.00000 21 2S 0.00000 0.00000 -1.26632 -0.61123 0.00000 22 3PX 0.00124 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.01984 -0.02408 0.00000 24 3PZ 0.00000 0.00813 0.00000 0.00000 0.00000 25 3 H 1S 0.00000 -0.14473 -0.08216 -0.36891 0.00000 26 2S 0.00000 -1.26195 -1.17114 0.79281 0.00000 27 3PX -0.00296 0.00000 0.00000 0.00000 0.08466 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.03135 0.02007 0.04540 0.00000 30 4 H 1S 0.00000 0.14473 -0.08216 -0.36891 0.00000 31 2S 0.00000 1.26195 -1.17114 0.79281 0.00000 32 3PX -0.00296 0.00000 0.00000 0.00000 -0.08466 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.03135 -0.02007 -0.04540 0.00000 35 5 H 1S -0.06264 0.00000 -0.18665 0.22802 0.00000 36 2S 0.00526 0.00000 -1.26632 -0.61123 0.00000 37 3PX 0.02665 0.00000 0.01718 -0.02085 0.00000 38 3PY -0.01468 0.00000 -0.00992 0.01204 0.00000 39 3PZ 0.00000 0.00813 0.00000 0.00000 0.08307 40 6 H 1S 0.06264 0.00000 -0.18665 0.22802 0.00000 41 2S -0.00526 0.00000 -1.26632 -0.61123 0.00000 42 3PX 0.02665 0.00000 -0.01718 0.02085 0.00000 43 3PY 0.01468 0.00000 -0.00992 0.01204 0.00000 44 3PZ 0.00000 0.00813 0.00000 0.00000 -0.08307 21 22 23 24 25 (E")--V (E')--V (E')--V (A1')--V (A2")--V Eigenvalues -- 0.59733 0.68264 0.68264 0.85831 1.01662 1 1 P 1S 0.00000 0.00000 0.00000 -0.04447 0.00000 2 2S 0.00000 0.00000 0.00000 0.05247 0.00000 3 2PX 0.00000 0.00000 0.08345 0.00000 0.00000 4 2PY 0.00000 -0.08345 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.13524 6 3S 0.00000 0.00000 0.00000 -1.16605 0.00000 7 3PX 0.00000 0.00000 -0.30742 0.00000 0.00000 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2S 0.06531 0.00000 0.00000 0.00000 -0.01215 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 29 3PZ 0.00077 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.02563 0.00000 0.00000 0.00000 -0.00030 31 2S 0.06531 0.00000 0.00000 0.00000 -0.01215 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 34 3PZ 0.00077 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00296 0.00622 0.00000 0.00000 0.00000 36 2S -0.02647 0.00302 0.00000 0.00000 0.00096 37 3PX -0.00006 0.00025 0.00000 0.00000 0.00000 38 3PY -0.00002 0.00004 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6 H 1S -0.00296 0.00622 0.00000 0.00000 0.00000 41 2S -0.02647 0.00302 0.00000 0.00000 0.00096 42 3PX -0.00006 0.00025 0.00000 0.00000 0.00000 43 3PY -0.00002 0.00004 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.27591 22 3PX 0.00000 0.00003 23 3PY 0.00000 0.00000 0.00058 24 3PZ 0.00000 0.00000 0.00000 0.00006 25 3 H 1S -0.01092 0.00000 0.00000 0.00001 0.22578 26 2S -0.07001 0.00000 -0.00015 0.00009 0.19928 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00009 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.00015 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.01092 0.00000 0.00000 0.00001 0.00000 31 2S -0.07001 0.00000 -0.00015 0.00009 0.00165 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00009 0.00000 0.00000 0.00000 0.00000 34 3PZ -0.00015 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.00096 0.00000 0.00000 0.00000 -0.00030 36 2S 0.01393 0.00003 0.00000 0.00000 -0.01092 37 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00004 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 40 6 H 1S 0.00096 0.00000 0.00000 0.00000 -0.00030 41 2S 0.01393 0.00003 0.00000 0.00000 -0.01092 42 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00004 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 26 27 28 29 30 26 2S 0.47647 27 3PX 0.00000 0.00003 28 3PY 0.00000 0.00000 0.00003 29 3PZ 0.00000 0.00000 0.00000 0.00048 30 4 H 1S 0.00165 0.00000 0.00000 0.00000 0.22578 31 2S 0.02800 0.00000 0.00000 0.00003 0.19928 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.01215 0.00001 0.00000 0.00000 -0.00030 36 2S -0.07001 0.00007 0.00002 -0.00015 -0.01092 37 3PX -0.00011 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00009 0.00000 0.00000 0.00000 0.00001 40 6 H 1S -0.01215 0.00001 0.00000 0.00000 -0.00030 41 2S -0.07001 0.00007 0.00002 -0.00015 -0.01092 42 3PX -0.00011 0.00000 0.00000 0.00000 0.00000 43 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00009 0.00000 0.00000 0.00000 0.00001 31 32 33 34 35 31 2S 0.47647 32 3PX 0.00000 0.00003 33 3PY 0.00000 0.00000 0.00003 34 3PZ 0.00000 0.00000 0.00000 0.00048 35 5 H 1S -0.01215 0.00001 0.00000 0.00000 0.22131 36 2S -0.07001 0.00007 0.00002 -0.00015 0.15322 37 3PX -0.00011 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00009 0.00000 0.00000 0.00000 0.00000 40 6 H 1S -0.01215 0.00001 0.00000 0.00000 0.00000 41 2S -0.07001 0.00007 0.00002 -0.00015 0.00096 42 3PX -0.00011 0.00000 0.00000 0.00000 0.00000 43 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00009 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.27591 37 3PX 0.00000 0.00044 38 3PY 0.00000 0.00000 0.00017 39 3PZ 0.00000 0.00000 0.00000 0.00006 40 6 H 1S 0.00096 0.00000 0.00000 0.00000 0.22131 41 2S 0.01393 0.00003 0.00000 0.00000 0.15322 42 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 2S 0.27591 42 3PX 0.00000 0.00044 43 3PY 0.00000 0.00000 0.00017 44 3PZ 0.00000 0.00000 0.00000 0.00006 Gross orbital populations: 1 1 1 P 1S 1.99856 2 2S 1.98935 3 2PX 1.98965 4 2PY 1.98965 5 2PZ 1.99007 6 3S 1.17790 7 3PX 0.78938 8 3PY 0.78938 9 3PZ 0.84660 10 4S 0.32327 11 4PX 0.16636 12 4PY 0.16636 13 4PZ 0.27868 14 5XX 0.02969 15 5YY 0.02969 16 5ZZ 0.11692 17 5XY 0.02675 18 5XZ 0.00000 19 5YZ 0.00000 20 2 H 1S 0.51672 21 2S 0.48435 22 3PX 0.00044 23 3PY 0.00659 24 3PZ 0.00099 25 3 H 1S 0.53134 26 2S 0.59937 27 3PX 0.00058 28 3PY 0.00058 29 3PZ 0.00537 30 4 H 1S 0.53134 31 2S 0.59937 32 3PX 0.00058 33 3PY 0.00058 34 3PZ 0.00537 35 5 H 1S 0.51672 36 2S 0.48435 37 3PX 0.00505 38 3PY 0.00198 39 3PZ 0.00099 40 6 H 1S 0.51672 41 2S 0.48435 42 3PX 0.00505 43 3PY 0.00198 44 3PZ 0.00099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.048709 0.359896 0.284932 0.284932 0.359896 0.359896 2 H 0.359896 0.804321 -0.093468 -0.093468 0.015905 0.015905 3 H 0.284932 -0.093468 1.101344 0.031362 -0.093468 -0.093468 4 H 0.284932 -0.093468 0.031362 1.101344 -0.093468 -0.093468 5 H 0.359896 0.015905 -0.093468 -0.093468 0.804321 0.015905 6 H 0.359896 0.015905 -0.093468 -0.093468 0.015905 0.804321 Mulliken charges: 1 1 P 0.301739 2 H -0.009091 3 H -0.137232 4 H -0.137232 5 H -0.009091 6 H -0.009091 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 APT charges: 1 1 P 1.377505 2 H -0.173781 3 H -0.428085 4 H -0.428085 5 H -0.173779 6 H -0.173779 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P -0.000004 Electronic spatial extent (au): = 77.3168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1978 YY= -16.1978 ZZ= -20.7639 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5220 YY= 1.5220 ZZ= -3.0440 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.1951 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.1951 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.5769 YYYY= -36.5769 ZZZZ= -65.1821 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.1923 XXZZ= -14.9597 YYZZ= -14.9597 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.964772524598D+01 E-N=-8.758611664117D+02 KE= 3.429129148814D+02 Symmetry A1 KE= 2.797520860707D+02 Symmetry A2 KE= 1.835406677781D-30 Symmetry B1 KE= 3.159460069400D+01 Symmetry B2 KE= 3.156622811679D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -77.145833 106.046870 2 (A1')--O -6.606932 15.693485 3 (E')--O -4.770175 14.717453 4 (E')--O -4.770175 14.717453 5 (A2")--O -4.766430 14.719808 6 (A1')--O -0.684874 1.596837 7 (E')--O -0.426815 1.079847 8 (E')--O -0.426815 1.079847 9 (A2")--O -0.409475 1.063306 10 (A1')--O -0.214629 0.741550 11 (E')--V 0.042780 0.852375 12 (E')--V 0.042780 0.852375 13 (A1')--V 0.054354 1.650933 14 (A2")--V 0.207454 1.600092 15 (E')--V 0.252611 1.761961 16 (E')--V 0.252611 1.761961 17 (A2")--V 0.283683 1.073335 18 (A1')--V 0.419886 1.037438 19 (A1')--V 0.580934 1.431815 20 (E")--V 0.597332 1.828265 21 (E")--V 0.597332 1.828265 22 (E')--V 0.682638 1.770700 23 (E')--V 0.682638 1.770700 24 (A1')--V 0.858309 2.387480 25 (A2")--V 1.016618 2.413758 26 (E')--V 1.061189 2.561746 27 (E')--V 1.061189 2.561746 28 (A1')--V 1.225371 2.643186 29 (A2')--V 1.944428 2.750894 30 (E")--V 2.001423 2.781891 31 (E")--V 2.001423 2.781891 32 (E')--V 2.048915 2.826105 33 (E')--V 2.048915 2.826105 34 (A2")--V 2.092827 2.893606 35 (E')--V 2.226012 3.045577 36 (E')--V 2.226012 3.045577 37 (E")--V 2.245721 3.094524 38 (E")--V 2.245721 3.094524 39 (A1')--V 2.472440 4.305839 40 (A2")--V 2.622128 3.777220 41 (E')--V 2.797239 4.167240 42 (E')--V 2.797239 4.167240 43 (A1')--V 2.830459 4.272680 44 (A1')--V 3.659709 9.983551 Total kinetic energy from orbitals= 3.429129148814D+02 Exact polarizability: 22.464 0.000 22.464 0.000 0.000 28.966 Approx polarizability: 30.434 0.000 30.434 0.000 0.000 38.758 ******************************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 Analyzing the SCF density Job title: CBrown_ph5_optf_pop.gjf Storage needed: 6104 in NPA, 7931 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.57315 2 P 1 S Cor( 2S) 1.99914 -7.01210 3 P 1 S Val( 3S) 1.27483 -0.47112 4 P 1 S Ryd( 4S) 0.00023 0.45824 5 P 1 S Ryd( 5S) 0.00000 3.47347 6 P 1 px Cor( 2p) 1.99992 -4.76229 7 P 1 px Val( 3p) 1.03836 -0.12753 8 P 1 px Ryd( 4p) 0.00029 0.23341 9 P 1 py Cor( 2p) 1.99992 -4.76229 10 P 1 py Val( 3p) 1.03836 -0.12753 11 P 1 py Ryd( 4p) 0.00029 0.23341 12 P 1 pz Cor( 2p) 1.99989 -4.75833 13 P 1 pz Val( 3p) 1.16081 -0.08400 14 P 1 pz Ryd( 4p) 0.00102 0.28653 15 P 1 dxy Ryd( 3d) 0.00970 0.82287 16 P 1 dxz Ryd( 3d) 0.00000 0.64042 17 P 1 dyz Ryd( 3d) 0.00000 0.64042 18 P 1 dx2y2 Ryd( 3d) 0.00970 0.82287 19 P 1 dz2 Ryd( 3d) 0.05561 0.90378 20 H 2 S Val( 1S) 1.01164 -0.12264 21 H 2 S Ryd( 2S) 0.00316 0.79504 22 H 2 px Ryd( 2p) 0.00003 2.09323 23 H 2 py Ryd( 2p) 0.00037 2.68945 24 H 2 pz Ryd( 2p) 0.00005 2.10796 25 H 3 S Val( 1S) 1.17713 -0.08949 26 H 3 S Ryd( 2S) 0.00560 0.87050 27 H 3 px Ryd( 2p) 0.00002 2.12364 28 H 3 py Ryd( 2p) 0.00002 2.12364 29 H 3 pz Ryd( 2p) 0.00033 2.68770 30 H 4 S Val( 1S) 1.17713 -0.08949 31 H 4 S Ryd( 2S) 0.00560 0.87050 32 H 4 px Ryd( 2p) 0.00002 2.12364 33 H 4 py Ryd( 2p) 0.00002 2.12364 34 H 4 pz Ryd( 2p) 0.00033 2.68770 35 H 5 S Val( 1S) 1.01164 -0.12264 36 H 5 S Ryd( 2S) 0.00316 0.79504 37 H 5 px Ryd( 2p) 0.00029 2.54040 38 H 5 py Ryd( 2p) 0.00011 2.24228 39 H 5 pz Ryd( 2p) 0.00005 2.10796 40 H 6 S Val( 1S) 1.01164 -0.12264 41 H 6 S Ryd( 2S) 0.00316 0.79504 42 H 6 px Ryd( 2p) 0.00029 2.54040 43 H 6 py Ryd( 2p) 0.00011 2.24228 44 H 6 pz Ryd( 2p) 0.00005 2.10796 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.41196 9.99887 4.51235 0.07682 14.58804 H 2 -0.01525 0.00000 1.01164 0.00361 1.01525 H 3 -0.18310 0.00000 1.17713 0.00597 1.18310 H 4 -0.18310 0.00000 1.17713 0.00597 1.18310 H 5 -0.01525 0.00000 1.01164 0.00361 1.01525 H 6 -0.01525 0.00000 1.01164 0.00361 1.01525 ======================================================================= * Total * 0.00000 9.99887 9.90154 0.09959 20.00000 Natural Population -------------------------------------------------------- Core 9.99887 ( 99.9887% of 10) Valence 9.90154 ( 99.0154% of 10) Natural Minimal Basis 19.90041 ( 99.5020% of 20) Natural Rydberg Basis 0.09959 ( 0.4980% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.27)3p( 3.24)3d( 0.08) H 2 1S( 1.01) H 3 1S( 1.18)2S( 0.01) H 4 1S( 1.18)2S( 0.01) H 5 1S( 1.01) H 6 1S( 1.01) 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 19.29795 0.70205 5 5 0 0 2 2 0.12 2(2) 1.90 19.29795 0.70205 5 5 0 0 2 2 0.12 3(1) 1.80 19.29795 0.70205 5 5 0 0 2 2 0.12 4(2) 1.80 19.29795 0.70205 5 5 0 0 2 2 0.12 5(1) 1.70 19.29795 0.70205 5 5 0 0 0 2 0.12 6(2) 1.70 19.29795 0.70205 5 5 0 0 0 2 0.12 7(1) 1.60 19.29795 0.70205 5 5 0 0 0 2 0.12 8(2) 1.60 19.29795 0.70205 5 5 0 0 0 2 0.12 9(1) 1.50 19.29795 0.70205 5 5 0 0 0 2 0.12 10(2) 1.50 19.29795 0.70205 5 5 0 0 0 2 0.12 11(1) 1.90 19.29795 0.70205 5 5 0 0 2 2 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99887 ( 99.989% of 10) Valence Lewis 9.29909 ( 92.991% of 10) ================== ============================ Total Lewis 19.29795 ( 96.490% of 20) ----------------------------------------------------- Valence non-Lewis 0.67811 ( 3.391% of 20) Rydberg non-Lewis 0.02394 ( 0.120% of 20) ================== ============================ Total non-Lewis 0.70205 ( 3.510% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90651) BD ( 1) P 1 - H 2 ( 49.05%) 0.7004* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.8126 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0785 -0.3468 ( 50.95%) 0.7138* H 2 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 0.0000 -0.0197 0.0000 2. (1.78978) BD ( 1) P 1 - H 3 ( 38.96%) 0.6242* P 1 s( 18.25%)p 2.74( 50.00%)d 1.74( 31.75%) 0.0000 0.0003 0.4256 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7068 0.0209 0.0000 0.0000 0.0000 0.0000 0.5635 ( 61.04%) 0.7813* H 3 s( 99.97%)p 0.00( 0.03%) 0.9994 0.0294 0.0000 0.0000 -0.0181 3. (1.78978) BD ( 1) P 1 - H 4 ( 38.96%) 0.6242* P 1 s( 18.25%)p 2.74( 50.00%)d 1.74( 31.75%) 0.0000 0.0003 0.4256 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.7068 -0.0209 0.0000 0.0000 0.0000 0.0000 0.5635 ( 61.04%) 0.7813* H 4 s( 99.97%)p 0.00( 0.03%) 0.9994 0.0294 0.0000 0.0000 0.0181 4. (1.90651) BD ( 1) P 1 - H 5 ( 49.05%) 0.7004* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 0.7037 -0.0116 0.0000 -0.4063 0.0067 0.0000 0.0000 0.0000 -0.0680 0.0000 0.0000 0.0392 -0.3468 ( 50.95%) 0.7138* H 5 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 -0.0171 0.0099 0.0000 5. (1.90651) BD ( 1) P 1 - H 6 ( 49.05%) 0.7004* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 -0.7037 0.0116 0.0000 -0.4063 0.0067 0.0000 0.0000 0.0000 0.0680 0.0000 0.0000 0.0392 -0.3468 ( 50.95%) 0.7138* H 6 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 0.0171 0.0099 0.0000 6. (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 7. (1.99914) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 -0.0005 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 -0.0003 8. (1.99992) 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 9. (1.99992) 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 10. (1.99989) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.00001) RY*( 1) P 1 s( 0.00%)p 1.00( 5.13%)d18.50( 94.87%) 12. (0.00001) RY*( 2) P 1 s( 0.00%)p 1.00( 5.13%)d18.50( 94.87%) 13. (0.00000) RY*( 3) P 1 s( 0.00%)p 1.00( 95.80%)d 0.04( 4.20%) 14. (0.00000) RY*( 4) P 1 s( 0.00%)p 1.00( 95.80%)d 0.04( 4.20%) 15. (0.00000) RY*( 5) P 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 6) P 1 s( 99.59%)p 0.00( 0.00%)d 0.00( 0.41%) 17. (0.00000) RY*( 7) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 8) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*( 9) P 1 s(100.00%) 20. (0.00341) RY*( 1) H 2 s( 99.04%)p 0.01( 0.96%) -0.0167 0.9951 0.0000 -0.0977 0.0000 21. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00003) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 23. (0.00001) RY*( 4) H 2 s( 0.99%)p99.57( 99.01%) 24. (0.00666) RY*( 1) H 3 s( 99.22%)p 0.01( 0.78%) -0.0309 0.9956 0.0000 0.0000 -0.0883 25. (0.00002) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 26. (0.00002) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 3 s( 0.81%)p99.99( 99.19%) 28. (0.00666) RY*( 1) H 4 s( 99.22%)p 0.01( 0.78%) -0.0309 0.9956 0.0000 0.0000 0.0883 29. (0.00002) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 30. (0.00002) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 4 s( 0.81%)p99.99( 99.19%) 32. (0.00341) RY*( 1) H 5 s( 99.04%)p 0.01( 0.96%) -0.0167 0.9951 -0.0846 0.0489 0.0000 33. (0.00005) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 34. (0.00002) RY*( 3) H 5 s( 0.25%)p99.99( 99.75%) 35. (0.00001) RY*( 4) H 5 s( 0.75%)p99.99( 99.25%) 36. (0.00341) RY*( 1) H 6 s( 99.04%)p 0.01( 0.96%) -0.0167 0.9951 0.0846 0.0489 0.0000 37. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 38. (0.00002) RY*( 3) H 6 s( 0.25%)p99.99( 99.75%) 39. (0.00001) RY*( 4) H 6 s( 0.75%)p99.99( 99.25%) 40. (0.08234) BD*( 1) P 1 - H 2 ( 50.95%) 0.7138* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.8126 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0785 -0.3468 ( 49.05%) -0.7004* H 2 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 0.0000 -0.0197 0.0000 41. (0.21554) BD*( 1) P 1 - H 3 ( 61.04%) 0.7813* P 1 s( 18.25%)p 2.74( 50.00%)d 1.74( 31.75%) 0.0000 0.0003 0.4256 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7068 0.0209 0.0000 0.0000 0.0000 0.0000 0.5635 ( 38.96%) -0.6242* H 3 s( 99.97%)p 0.00( 0.03%) 0.9994 0.0294 0.0000 0.0000 -0.0181 42. (0.21554) BD*( 1) P 1 - H 4 ( 61.04%) 0.7813* P 1 s( 18.25%)p 2.74( 50.00%)d 1.74( 31.75%) 0.0000 0.0003 0.4256 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.7068 -0.0209 0.0000 0.0000 0.0000 0.0000 0.5635 ( 38.96%) -0.6242* H 4 s( 99.97%)p 0.00( 0.03%) 0.9994 0.0294 0.0000 0.0000 0.0181 43. (0.08234) BD*( 1) P 1 - H 5 ( 50.95%) 0.7138* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 0.7037 -0.0116 0.0000 -0.4063 0.0067 0.0000 0.0000 0.0000 -0.0680 0.0000 0.0000 0.0392 -0.3468 ( 49.05%) -0.7004* H 5 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 -0.0171 0.0099 0.0000 44. (0.08234) BD*( 1) P 1 - H 6 ( 50.95%) 0.7138* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 -0.7037 0.0116 0.0000 -0.4063 0.0067 0.0000 0.0000 0.0000 0.0680 0.0000 0.0000 0.0392 -0.3468 ( 49.05%) -0.7004* H 6 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 0.0171 0.0099 0.0000 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 ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - H 2 / 40. BD*( 1) P 1 - H 2 0.52 0.72 0.017 1. BD ( 1) P 1 - H 2 / 41. BD*( 1) P 1 - H 3 32.13 0.86 0.153 1. BD ( 1) P 1 - H 2 / 42. BD*( 1) P 1 - H 4 32.13 0.86 0.153 1. BD ( 1) P 1 - H 2 / 43. BD*( 1) P 1 - H 5 2.76 0.72 0.040 1. BD ( 1) P 1 - H 2 / 44. BD*( 1) P 1 - H 6 2.76 0.72 0.040 2. BD ( 1) P 1 - H 3 / 16. RY*( 6) P 1 0.78 0.79 0.023 2. BD ( 1) P 1 - H 3 / 28. RY*( 1) H 4 1.05 1.20 0.033 2. BD ( 1) P 1 - H 3 / 40. BD*( 1) P 1 - H 2 26.50 0.59 0.116 2. BD ( 1) P 1 - H 3 / 41. BD*( 1) P 1 - H 3 2.65 0.73 0.039 2. BD ( 1) P 1 - H 3 / 42. BD*( 1) P 1 - H 4 52.75 0.73 0.176 2. BD ( 1) P 1 - H 3 / 43. BD*( 1) P 1 - H 5 26.50 0.59 0.116 2. BD ( 1) P 1 - H 3 / 44. BD*( 1) P 1 - H 6 26.50 0.59 0.116 3. BD ( 1) P 1 - H 4 / 16. RY*( 6) P 1 0.78 0.79 0.023 3. BD ( 1) P 1 - H 4 / 24. RY*( 1) H 3 1.05 1.20 0.033 3. BD ( 1) P 1 - H 4 / 40. BD*( 1) P 1 - H 2 26.50 0.59 0.116 3. BD ( 1) P 1 - H 4 / 41. BD*( 1) P 1 - H 3 52.75 0.73 0.176 3. BD ( 1) P 1 - H 4 / 42. BD*( 1) P 1 - H 4 2.65 0.73 0.039 3. BD ( 1) P 1 - H 4 / 43. BD*( 1) P 1 - H 5 26.50 0.59 0.116 3. BD ( 1) P 1 - H 4 / 44. BD*( 1) P 1 - H 6 26.50 0.59 0.116 4. BD ( 1) P 1 - H 5 / 40. BD*( 1) P 1 - H 2 2.76 0.72 0.040 4. BD ( 1) P 1 - H 5 / 41. BD*( 1) P 1 - H 3 32.13 0.86 0.153 4. BD ( 1) P 1 - H 5 / 42. BD*( 1) P 1 - H 4 32.13 0.86 0.153 4. BD ( 1) P 1 - H 5 / 43. BD*( 1) P 1 - H 5 0.52 0.72 0.017 4. BD ( 1) P 1 - H 5 / 44. BD*( 1) P 1 - H 6 2.76 0.72 0.040 5. BD ( 1) P 1 - H 6 / 40. BD*( 1) P 1 - H 2 2.76 0.72 0.040 5. BD ( 1) P 1 - H 6 / 41. BD*( 1) P 1 - H 3 32.13 0.86 0.153 5. BD ( 1) P 1 - H 6 / 42. BD*( 1) P 1 - H 4 32.13 0.86 0.153 5. BD ( 1) P 1 - H 6 / 43. BD*( 1) P 1 - H 5 2.76 0.72 0.040 5. BD ( 1) P 1 - H 6 / 44. BD*( 1) P 1 - H 6 0.52 0.72 0.017 7. CR ( 2) P 1 / 20. RY*( 1) H 2 0.65 7.82 0.064 7. CR ( 2) P 1 / 32. RY*( 1) H 5 0.65 7.82 0.064 7. CR ( 2) P 1 / 36. RY*( 1) H 6 0.65 7.82 0.064 7. CR ( 2) P 1 / 40. BD*( 1) P 1 - H 2 0.79 7.28 0.069 7. CR ( 2) P 1 / 41. BD*( 1) P 1 - H 3 1.88 7.42 0.112 7. CR ( 2) P 1 / 42. BD*( 1) P 1 - H 4 1.88 7.42 0.112 7. CR ( 2) P 1 / 43. BD*( 1) P 1 - H 5 0.79 7.28 0.069 7. CR ( 2) P 1 / 44. BD*( 1) P 1 - H 6 0.79 7.28 0.069 41. BD*( 1) P 1 - H 3 / 16. RY*( 6) P 1 3.47 0.06 0.040 41. BD*( 1) P 1 - H 3 / 24. RY*( 1) H 3 30.28 0.47 0.318 41. BD*( 1) P 1 - H 3 / 27. RY*( 4) H 3 0.59 2.27 0.099 42. BD*( 1) P 1 - H 4 / 16. RY*( 6) P 1 3.47 0.06 0.040 42. BD*( 1) P 1 - H 4 / 28. RY*( 1) H 4 30.28 0.47 0.318 42. BD*( 1) P 1 - H 4 / 31. RY*( 4) H 4 0.59 2.27 0.099 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H5P) 1. BD ( 1) P 1 - H 2 1.90651 -0.45103 41(g),42(g),43(g),44(g) 40(g) 2. BD ( 1) P 1 - H 3 1.78978 -0.32460 42(g),40(g),43(g),44(g) 41(g),28(v),16(g) 3. BD ( 1) P 1 - H 4 1.78978 -0.32460 41(g),40(g),43(g),44(g) 42(g),24(v),16(g) 4. BD ( 1) P 1 - H 5 1.90651 -0.45103 41(g),42(g),40(g),44(g) 43(g) 5. BD ( 1) P 1 - H 6 1.90651 -0.45103 41(g),42(g),40(g),43(g) 44(g) 6. CR ( 1) P 1 2.00000 -76.57315 7. CR ( 2) P 1 1.99914 -7.01134 41(g),42(g),40(g),43(g) 44(g),20(v),32(v),36(v) 8. CR ( 3) P 1 1.99992 -4.76229 9. CR ( 4) P 1 1.99992 -4.76229 10. CR ( 5) P 1 1.99989 -4.75831 11. RY*( 1) P 1 0.00001 0.74200 12. RY*( 2) P 1 0.00001 0.74200 13. RY*( 3) P 1 0.00000 0.29441 14. RY*( 4) P 1 0.00000 0.29441 15. RY*( 5) P 1 0.00000 0.28760 16. RY*( 6) P 1 0.00000 0.46843 17. RY*( 7) P 1 0.00000 0.64042 18. RY*( 8) P 1 0.00000 0.64042 19. RY*( 9) P 1 0.00000 3.47347 20. RY*( 1) H 2 0.00341 0.80809 21. RY*( 2) H 2 0.00005 2.10796 22. RY*( 3) H 2 0.00003 2.09323 23. RY*( 4) H 2 0.00001 2.66863 24. RY*( 1) H 3 0.00666 0.87277 25. RY*( 2) H 3 0.00002 2.12364 26. RY*( 3) H 3 0.00002 2.12364 27. RY*( 4) H 3 0.00000 2.67390 28. RY*( 1) H 4 0.00666 0.87277 29. RY*( 2) H 4 0.00002 2.12364 30. RY*( 3) H 4 0.00002 2.12364 31. RY*( 4) H 4 0.00000 2.67390 32. RY*( 1) H 5 0.00341 0.80809 33. RY*( 2) H 5 0.00005 2.10796 34. RY*( 3) H 5 0.00002 2.23608 35. RY*( 4) H 5 0.00001 2.52578 36. RY*( 1) H 6 0.00341 0.80809 37. RY*( 2) H 6 0.00005 2.10796 38. RY*( 3) H 6 0.00002 2.23608 39. RY*( 4) H 6 0.00001 2.52578 40. BD*( 1) P 1 - H 2 0.08234 0.26979 41. BD*( 1) P 1 - H 3 0.21554 0.40686 42(g),24(g),40(g),43(g) 44(g),16(g),27(g) 42. BD*( 1) P 1 - H 4 0.21554 0.40686 41(g),28(g),40(g),43(g) 44(g),16(g),31(g) 43. BD*( 1) P 1 - H 5 0.08234 0.26979 44. BD*( 1) P 1 - H 6 0.08234 0.26979 ------------------------------- Total Lewis 19.29795 ( 96.4898%) Valence non-Lewis 0.67811 ( 3.3905%) Rydberg non-Lewis 0.02394 ( 0.1197%) ------------------------------- Total unit 1 20.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.7759 -9.4834 -0.1377 -0.0037 0.0435 4.2539 Low frequencies --- 497.8912 497.8912 1206.8839 Diagonal vibrational polarizability: 5.1542513 5.1541141 11.4709289 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E' E' A2" Frequencies -- 497.8912 497.8912 1206.8839 Red. masses -- 1.0236 1.0236 1.1103 Frc consts -- 0.1495 0.1495 0.9528 IR Inten -- 12.2545 12.2532 244.5299 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.06 2 1 0.79 0.00 0.00 0.00 0.08 0.00 0.00 0.00 -0.58 3 1 -0.18 0.00 0.00 0.00 0.18 0.00 0.00 0.00 -0.04 4 1 -0.18 0.00 0.00 0.00 0.18 0.00 0.00 0.00 -0.04 5 1 0.14 0.38 0.00 -0.38 -0.57 0.00 0.00 0.00 -0.58 6 1 0.14 -0.38 0.00 0.38 -0.57 0.00 0.00 0.00 -0.58 4 5 6 E' E' E" Frequencies -- 1272.9482 1272.9501 1469.9744 Red. masses -- 1.0946 1.0946 1.0078 Frc consts -- 1.0450 1.0450 1.2831 IR Inten -- 188.5748 188.5785 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.05 0.00 0.05 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 -0.18 0.00 0.00 0.00 0.00 0.63 3 1 0.00 -0.69 0.00 -0.69 0.00 0.00 0.00 0.45 0.00 4 1 0.00 -0.69 0.00 -0.69 0.00 0.00 0.00 -0.45 0.00 5 1 -0.07 -0.13 0.00 -0.05 -0.07 0.00 0.00 0.00 -0.31 6 1 0.07 -0.13 0.00 -0.05 0.07 0.00 0.00 0.00 -0.31 7 8 9 E" A1' A2" Frequencies -- 1469.9745 1848.0518 1941.0579 Red. masses -- 1.0078 1.0078 1.0532 Frc consts -- 1.2831 2.0280 2.3380 IR Inten -- 0.0000 0.0000 973.4632 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 0.07 3 1 -0.45 0.00 0.00 0.00 0.00 0.64 0.00 0.00 -0.70 4 1 0.45 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 -0.70 5 1 0.00 0.00 -0.54 -0.21 0.12 0.00 0.00 0.00 0.07 6 1 0.00 0.00 0.54 0.21 0.12 0.00 0.00 0.00 0.07 10 11 12 A1' E' E' Frequencies -- 2296.5229 2302.2522 2302.2531 Red. masses -- 1.0078 1.0506 1.0506 Frc consts -- 3.1317 3.2809 3.2809 IR Inten -- 0.0000 136.3180 136.3067 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 -0.04 0.00 0.04 0.00 0.00 2 1 0.00 0.52 0.00 0.00 0.81 0.00 -0.04 0.00 0.00 3 1 0.00 0.00 0.30 0.00 -0.06 0.00 0.06 0.00 0.00 4 1 0.00 0.00 -0.30 0.00 -0.06 0.00 0.06 0.00 0.00 5 1 0.45 -0.26 0.00 -0.33 0.24 0.00 -0.62 0.33 0.00 6 1 -0.45 -0.26 0.00 0.33 0.24 0.00 -0.62 -0.33 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 36.01289 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 22.17640 27.00145 27.00145 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 3.90568 3.20775 3.20775 Rotational constants (GHZ): 81.38117 66.83867 66.83867 Zero-point vibrational energy 109928.7 (Joules/Mol) 26.27360 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 716.35 716.35 1736.43 1831.49 1831.49 (Kelvin) 2114.96 2114.96 2658.93 2792.75 3304.18 3312.42 3312.42 Zero-point correction= 0.041870 (Hartree/Particle) Thermal correction to Energy= 0.045208 Thermal correction to Enthalpy= 0.046153 Thermal correction to Gibbs Free Energy= 0.021443 Sum of electronic and zero-point Energies= -344.213041 Sum of electronic and thermal Energies= -344.209702 Sum of electronic and thermal Enthalpies= -344.208758 Sum of electronic and thermal Free Energies= -344.233467 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 28.369 9.209 52.005 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.674 Rotational 0.889 2.981 13.871 Vibrational 26.591 3.247 1.460 Vibration 1 0.853 1.255 0.663 Vibration 2 0.853 1.255 0.663 Q Log10(Q) Ln(Q) Total Bot 0.137048D-09 -9.863127 -22.710690 Total V=0 0.248618D+10 9.395533 21.634014 Vib (Bot) 0.672516D-19 -19.172297 -44.145846 Vib (Bot) 1 0.330716D+00 -0.480545 -1.106496 Vib (Bot) 2 0.330716D+00 -0.480545 -1.106496 Vib (V=0) 0.122001D+01 0.086363 0.198858 Vib (V=0) 1 0.109948D+01 0.041186 0.094835 Vib (V=0) 2 0.109948D+01 0.041186 0.094835 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.849458D+07 6.929142 15.954939 Rotational 0.239899D+03 2.380028 5.480216 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000008750 0.000000000 3 1 0.000000000 0.000000000 -0.000009234 4 1 0.000000000 0.000000000 0.000009234 5 1 -0.000007578 -0.000004375 0.000000000 6 1 0.000007578 -0.000004375 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009234 RMS 0.000004715 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009234 RMS 0.000004171 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.02165 0.02225 0.02988 0.07155 0.07901 Eigenvalues --- 0.10790 0.13026 0.13086 0.13818 0.19549 Eigenvalues --- 0.19766 0.20115 Angle between quadratic step and forces= 7.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.50D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70827 0.00001 0.00000 0.00004 0.00004 2.70831 R2 2.80978 0.00001 0.00000 0.00006 0.00006 2.80983 R3 2.80978 0.00001 0.00000 0.00006 0.00006 2.80983 R4 2.70827 0.00001 0.00000 0.00004 0.00004 2.70831 R5 2.70827 0.00001 0.00000 0.00004 0.00004 2.70831 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000055 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-1.032824D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4332 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4869 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4332 -DE/DX = 0.0 ! ! R5 R(1,6) 1.4332 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 120.0 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-115|Freq|RB3LYP|6-31G(d,p)|H5P1|CMB1517|20- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||CBrown_ph5_optf_pop.gjf||0,1|P,0.,0.,0.|H,-0.0000000026, 1.4331559009,0.|H,0.,0.,-1.4868701483|H,0.,0.,1.4868701483|H,-1.241149 4164,-0.7165779527,0.|H,1.241149419,-0.7165779482,0.||Version=EM64W-G0 9RevD.01|State=1-A1'|HF=-344.2549105|RMSD=0.000e+000|RMSF=4.715e-006|Z eroPoint=0.0418696|Thermal=0.0452083|Dipole=0.,0.,0.|DipoleDeriv=1.049 0193,0.,0.,0.,1.0490526,0.,0.,0.,2.0344444,-0.0023344,0.,0.,0.,-0.3110 057,0.,0.,0.,-0.2080038,-0.2895172,0.,0.,0.,-0.2895119,-0.0000094,0.,0 .0000046,-0.7052259,-0.2895172,0.,0.,0.,-0.2895119,0.0000094,0.,-0.000 0046,-0.7052259,-0.2338315,-0.1336589,0.,-0.1336533,-0.0795069,0.,0.,0 .,-0.2079991,-0.2338315,0.1336589,0.,0.1336533,-0.0795069,0.,0.,0.,-0. 2079991|Polar=22.4638824,0.,22.4642707,0.,0.,28.9659704|PG=D03H [O(P1) ,C3(H1.H1),3C2(H1)]|NImag=0||0.42176178,0.,0.42175664,0.,0.,0.35952794 ,-0.03141019,0.,0.,0.00786483,0.,-0.18301833,0.,0.,0.19054813,0.,0.,-0 .04081590,0.,0.,0.04974743,-0.05005771,0.,0.,0.00506681,0.,0.,0.044981 19,0.,-0.05005772,0.00000005,0.,-0.00911231,-0.02340819,0.,0.04498100, 0.,-0.00000021,-0.11853985,0.,-0.01121037,-0.00563958,0.,0.00000010,0. 13937455,-0.05005771,0.,0.,0.00506681,0.,0.,0.01114515,0.,0.,0.0449811 9,0.,-0.05005772,-0.00000005,0.,-0.00911231,0.02340819,0.,0.01114518,0 .00000008,0.,0.04498100,0.,0.00000021,-0.11853985,0.,0.01121037,-0.005 63958,0.,-0.00000008,-0.00391599,0.,-0.00000010,0.13937455,-0.14511719 ,-0.06564820,0.,0.00670573,-0.00168364,0.,-0.00556762,-0.00613977,0.00 970849,-0.00556762,-0.00613977,-0.00970849,0.14487731,-0.06564864,-0.0 6931183,0.,-0.00066881,0.00534755,0.,-0.00613979,0.00152198,0.00560519 ,-0.00613979,0.00152198,-0.00560519,0.07910419,0.05353566,0.,0.,-0.040 81603,0.,0.,0.00117381,0.02027203,0.01170408,-0.00563957,-0.02027203,- 0.01170408,-0.00563957,0.,0.,0.04974743,-0.14511719,0.06564820,0.,0.00 670573,0.00168364,0.,-0.00556762,0.00613977,-0.00970849,-0.00556762,0. 00613977,0.00970849,0.00466845,-0.00050742,0.,0.14487731,0.06564864,-0 .06931183,0.,0.00066881,0.00534755,0.,0.00613979,0.00152198,0.00560519 ,0.00613979,0.00152198,-0.00560519,0.00050742,0.00738482,0.,-0.0791041 9,0.05353566,0.,0.,-0.04081603,0.,0.,0.00117381,-0.02027203,0.01170408 ,-0.00563957,0.02027203,-0.01170408,-0.00563957,0.,0.,0.00117381,0.,0. ,0.04974743||0.,0.,0.,0.,-0.00000875,0.,0.,0.,0.00000923,0.,0.,-0.0000 0923,0.00000758,0.00000437,0.,-0.00000758,0.00000437,0.|||@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 12:16:26 2018.