Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4440. 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 15-Mar-2019 ****************************************** %chk=H:\Documents\Molecular modeling 2\scm4918_p4_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; --------------- p4 optimisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0. 0. 1.31936 P 0. -1.24391 -0.43979 P 1.07725 0.62195 -0.43979 P -1.07725 0.62195 -0.43979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1545 estimate D2E/DX2 ! ! R2 R(1,3) 2.1545 estimate D2E/DX2 ! ! R3 R(1,4) 2.1545 estimate D2E/DX2 ! ! R4 R(2,3) 2.1545 estimate D2E/DX2 ! ! R5 R(2,4) 2.1545 estimate D2E/DX2 ! ! R6 R(3,4) 2.1545 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 70.5288 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 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 1.319362 2 15 0 0.000000 -1.243906 -0.439787 3 15 0 1.077255 0.621953 -0.439787 4 15 0 -1.077255 0.621953 -0.439787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.154509 0.000000 3 P 2.154509 2.154509 0.000000 4 P 2.154509 2.154509 2.154509 0.000000 Stoichiometry P4 Framework group TD[4C3(P)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.761734 0.761734 0.761734 2 15 0 -0.761734 -0.761734 0.761734 3 15 0 0.761734 -0.761734 -0.761734 4 15 0 -0.761734 0.761734 -0.761734 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5150102 3.5150102 3.5150102 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted cartesian basis functions of B3 symmetry. There are 19 symmetry adapted basis functions of A symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of B3 symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 331.5786679556 Hartrees. NAtoms= 4 NActive= 4 NUniq= 1 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= 76 RedAO= T EigKep= 4.57D-03 NBF= 19 19 19 19 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 19 19 19 19 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 (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) Virtual (T1) (T1) (T1) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=5398900. 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) = -1365.43678350 A.U. after 10 cycles NFock= 10 Conv=0.89D-09 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) Virtual (T1) (T1) (T1) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.10211 -77.10211 -77.10211 -77.10208 -6.57717 Alpha occ. eigenvalues -- -6.57701 -6.57701 -6.57701 -4.73866 -4.73803 Alpha occ. eigenvalues -- -4.73803 -4.73803 -4.73667 -4.73667 -4.73661 Alpha occ. eigenvalues -- -4.73661 -4.73661 -4.73646 -4.73646 -4.73646 Alpha occ. eigenvalues -- -0.84158 -0.55167 -0.55167 -0.55167 -0.35629 Alpha occ. eigenvalues -- -0.30155 -0.30155 -0.30155 -0.27566 -0.27566 Alpha virt. eigenvalues -- -0.02705 -0.02705 -0.02705 -0.01825 -0.01825 Alpha virt. eigenvalues -- -0.01825 0.17007 0.23678 0.25706 0.25706 Alpha virt. eigenvalues -- 0.25817 0.25817 0.25817 0.31894 0.31894 Alpha virt. eigenvalues -- 0.31894 0.39277 0.39277 0.39277 0.43378 Alpha virt. eigenvalues -- 0.43378 0.43378 0.52959 0.52959 0.52959 Alpha virt. eigenvalues -- 0.55324 0.55324 0.73289 0.73289 0.73289 Alpha virt. eigenvalues -- 0.75032 0.75032 0.75032 0.78323 0.83520 Alpha virt. eigenvalues -- 0.83520 1.09840 1.09840 1.09840 1.10354 Alpha virt. eigenvalues -- 1.10354 1.10354 3.22878 3.43601 3.43601 Alpha virt. eigenvalues -- 3.43601 Molecular Orbital Coefficients: 1 2 3 4 5 (T2)--O (T2)--O (T2)--O (A1)--O (A1)--O Eigenvalues -- -77.10211 -77.10211 -77.10211 -77.10208 -6.57717 1 1 P 1S 0.49812 0.49812 0.49812 0.49813 -0.13703 2 2S 0.00706 0.00706 0.00706 0.00708 0.51165 3 2PX -0.00003 -0.00004 -0.00003 -0.00003 -0.00251 4 2PY -0.00003 -0.00003 -0.00004 -0.00003 -0.00251 5 2PZ -0.00004 -0.00003 -0.00003 -0.00003 -0.00251 6 3S -0.01367 -0.01367 -0.01367 -0.01326 0.04059 7 3PX 0.00008 0.00023 0.00008 -0.00005 -0.00030 8 3PY 0.00008 0.00008 0.00023 -0.00005 -0.00030 9 3PZ 0.00023 0.00008 0.00008 -0.00005 -0.00030 10 4S 0.00330 0.00330 0.00330 0.00161 -0.00669 11 4PX -0.00027 -0.00070 -0.00027 -0.00007 0.00075 12 4PY -0.00027 -0.00027 -0.00070 -0.00007 0.00075 13 4PZ -0.00070 -0.00027 -0.00027 -0.00007 0.00075 14 5XX 0.00466 0.00460 0.00466 0.00469 -0.01014 15 5YY 0.00466 0.00466 0.00460 0.00469 -0.01014 16 5ZZ 0.00460 0.00466 0.00466 0.00469 -0.01014 17 5XY 0.00003 -0.00004 -0.00004 0.00003 -0.00020 18 5XZ -0.00004 -0.00004 0.00003 0.00003 -0.00020 19 5YZ -0.00004 0.00003 -0.00004 0.00003 -0.00020 20 2 P 1S 0.49812 -0.49812 -0.49812 0.49813 -0.13703 21 2S 0.00706 -0.00706 -0.00706 0.00708 0.51165 22 2PX 0.00003 -0.00004 -0.00003 0.00003 0.00251 23 2PY 0.00003 -0.00003 -0.00004 0.00003 0.00251 24 2PZ -0.00004 0.00003 0.00003 -0.00003 -0.00251 25 3S -0.01367 0.01367 0.01367 -0.01326 0.04059 26 3PX -0.00008 0.00023 0.00008 0.00005 0.00030 27 3PY -0.00008 0.00008 0.00023 0.00005 0.00030 28 3PZ 0.00023 -0.00008 -0.00008 -0.00005 -0.00030 29 4S 0.00330 -0.00330 -0.00330 0.00161 -0.00669 30 4PX 0.00027 -0.00070 -0.00027 0.00007 -0.00075 31 4PY 0.00027 -0.00027 -0.00070 0.00007 -0.00075 32 4PZ -0.00070 0.00027 0.00027 -0.00007 0.00075 33 5XX 0.00466 -0.00460 -0.00466 0.00469 -0.01014 34 5YY 0.00466 -0.00466 -0.00460 0.00469 -0.01014 35 5ZZ 0.00460 -0.00466 -0.00466 0.00469 -0.01014 36 5XY 0.00003 0.00004 0.00004 0.00003 -0.00020 37 5XZ 0.00004 -0.00004 0.00003 -0.00003 0.00020 38 5YZ 0.00004 0.00003 -0.00004 -0.00003 0.00020 39 3 P 1S -0.49812 0.49812 -0.49812 0.49813 -0.13703 40 2S -0.00706 0.00706 -0.00706 0.00708 0.51165 41 2PX 0.00003 -0.00004 0.00003 -0.00003 -0.00251 42 2PY -0.00003 0.00003 -0.00004 0.00003 0.00251 43 2PZ -0.00004 0.00003 -0.00003 0.00003 0.00251 44 3S 0.01367 -0.01367 0.01367 -0.01326 0.04059 45 3PX -0.00008 0.00023 -0.00008 -0.00005 -0.00030 46 3PY 0.00008 -0.00008 0.00023 0.00005 0.00030 47 3PZ 0.00023 -0.00008 0.00008 0.00005 0.00030 48 4S -0.00330 0.00330 -0.00330 0.00161 -0.00669 49 4PX 0.00027 -0.00070 0.00027 -0.00007 0.00075 50 4PY -0.00027 0.00027 -0.00070 0.00007 -0.00075 51 4PZ -0.00070 0.00027 -0.00027 0.00007 -0.00075 52 5XX -0.00466 0.00460 -0.00466 0.00469 -0.01014 53 5YY -0.00466 0.00466 -0.00460 0.00469 -0.01014 54 5ZZ -0.00460 0.00466 -0.00466 0.00469 -0.01014 55 5XY 0.00003 0.00004 -0.00004 -0.00003 0.00020 56 5XZ -0.00004 0.00004 0.00003 -0.00003 0.00020 57 5YZ 0.00004 0.00003 0.00004 0.00003 -0.00020 58 4 P 1S -0.49812 -0.49812 0.49812 0.49813 -0.13703 59 2S -0.00706 -0.00706 0.00706 0.00708 0.51165 60 2PX -0.00003 -0.00004 0.00003 0.00003 0.00251 61 2PY 0.00003 0.00003 -0.00004 -0.00003 -0.00251 62 2PZ -0.00004 -0.00003 0.00003 0.00003 0.00251 63 3S 0.01367 0.01367 -0.01367 -0.01326 0.04059 64 3PX 0.00008 0.00023 -0.00008 0.00005 0.00030 65 3PY -0.00008 -0.00008 0.00023 -0.00005 -0.00030 66 3PZ 0.00023 0.00008 -0.00008 0.00005 0.00030 67 4S -0.00330 -0.00330 0.00330 0.00161 -0.00669 68 4PX -0.00027 -0.00070 0.00027 0.00007 -0.00075 69 4PY 0.00027 0.00027 -0.00070 -0.00007 0.00075 70 4PZ -0.00070 -0.00027 0.00027 0.00007 -0.00075 71 5XX -0.00466 -0.00460 0.00466 0.00469 -0.01014 72 5YY -0.00466 -0.00466 0.00460 0.00469 -0.01014 73 5ZZ -0.00460 -0.00466 0.00466 0.00469 -0.01014 74 5XY 0.00003 -0.00004 0.00004 -0.00003 0.00020 75 5XZ 0.00004 0.00004 0.00003 0.00003 -0.00020 76 5YZ -0.00004 0.00003 0.00004 -0.00003 0.00020 6 7 8 9 10 (T2)--O (T2)--O (T2)--O (A1)--O (T2)--O Eigenvalues -- -6.57701 -6.57701 -6.57701 -4.73866 -4.73803 1 1 P 1S -0.13701 -0.13701 -0.13701 -0.00137 -0.00125 2 2S 0.51174 0.51174 0.51174 0.00504 0.00495 3 2PX -0.00244 -0.00244 -0.00236 0.28624 0.31162 4 2PY -0.00244 -0.00236 -0.00244 0.28624 0.31162 5 2PZ -0.00236 -0.00244 -0.00244 0.28624 0.22684 6 3S 0.04096 0.04096 0.04096 -0.00354 0.00003 7 3PX -0.00071 -0.00071 -0.00123 0.00787 0.00933 8 3PY -0.00071 -0.00123 -0.00071 0.00787 0.00933 9 3PZ -0.00123 -0.00071 -0.00071 0.00787 0.00822 10 4S -0.01632 -0.01632 -0.01632 -0.00049 -0.00122 11 4PX 0.00180 0.00180 0.00439 -0.00257 -0.00235 12 4PY 0.00180 0.00439 0.00180 -0.00257 -0.00235 13 4PZ 0.00439 0.00180 0.00180 -0.00257 -0.00152 14 5XX -0.00961 -0.00961 -0.00919 0.00108 0.00009 15 5YY -0.00961 -0.00919 -0.00961 0.00108 0.00009 16 5ZZ -0.00919 -0.00961 -0.00961 0.00108 -0.00090 17 5XY -0.00010 0.00030 0.00030 0.00007 -0.00005 18 5XZ 0.00030 -0.00010 0.00030 0.00007 -0.00115 19 5YZ 0.00030 0.00030 -0.00010 0.00007 -0.00115 20 2 P 1S -0.13701 0.13701 0.13701 -0.00137 -0.00125 21 2S 0.51174 -0.51174 -0.51174 0.00504 0.00495 22 2PX 0.00244 -0.00244 -0.00236 -0.28624 -0.31162 23 2PY 0.00244 -0.00236 -0.00244 -0.28624 -0.31162 24 2PZ -0.00236 0.00244 0.00244 0.28624 0.22684 25 3S 0.04096 -0.04096 -0.04096 -0.00354 0.00003 26 3PX 0.00071 -0.00071 -0.00123 -0.00787 -0.00933 27 3PY 0.00071 -0.00123 -0.00071 -0.00787 -0.00933 28 3PZ -0.00123 0.00071 0.00071 0.00787 0.00822 29 4S -0.01632 0.01632 0.01632 -0.00049 -0.00122 30 4PX -0.00180 0.00180 0.00439 0.00257 0.00235 31 4PY -0.00180 0.00439 0.00180 0.00257 0.00235 32 4PZ 0.00439 -0.00180 -0.00180 -0.00257 -0.00152 33 5XX -0.00961 0.00961 0.00919 0.00108 0.00009 34 5YY -0.00961 0.00919 0.00961 0.00108 0.00009 35 5ZZ -0.00919 0.00961 0.00961 0.00108 -0.00090 36 5XY -0.00010 -0.00030 -0.00030 0.00007 -0.00005 37 5XZ -0.00030 -0.00010 0.00030 -0.00007 0.00115 38 5YZ -0.00030 0.00030 -0.00010 -0.00007 0.00115 39 3 P 1S 0.13701 0.13701 -0.13701 -0.00137 0.00125 40 2S -0.51174 -0.51174 0.51174 0.00504 -0.00495 41 2PX 0.00244 0.00244 -0.00236 0.28624 -0.31162 42 2PY -0.00244 -0.00236 0.00244 -0.28624 0.31162 43 2PZ -0.00236 -0.00244 0.00244 -0.28624 0.22684 44 3S -0.04096 -0.04096 0.04096 -0.00354 -0.00003 45 3PX 0.00071 0.00071 -0.00123 0.00787 -0.00933 46 3PY -0.00071 -0.00123 0.00071 -0.00787 0.00933 47 3PZ -0.00123 -0.00071 0.00071 -0.00787 0.00822 48 4S 0.01632 0.01632 -0.01632 -0.00049 0.00122 49 4PX -0.00180 -0.00180 0.00439 -0.00257 0.00235 50 4PY 0.00180 0.00439 -0.00180 0.00257 -0.00235 51 4PZ 0.00439 0.00180 -0.00180 0.00257 -0.00152 52 5XX 0.00961 0.00961 -0.00919 0.00108 -0.00009 53 5YY 0.00961 0.00919 -0.00961 0.00108 -0.00009 54 5ZZ 0.00919 0.00961 -0.00961 0.00108 0.00090 55 5XY -0.00010 0.00030 -0.00030 -0.00007 -0.00005 56 5XZ 0.00030 -0.00010 -0.00030 -0.00007 -0.00115 57 5YZ -0.00030 -0.00030 -0.00010 0.00007 0.00115 58 4 P 1S 0.13701 -0.13701 0.13701 -0.00137 0.00125 59 2S -0.51174 0.51174 -0.51174 0.00504 -0.00495 60 2PX -0.00244 0.00244 -0.00236 -0.28624 0.31162 61 2PY 0.00244 -0.00236 0.00244 0.28624 -0.31162 62 2PZ -0.00236 0.00244 -0.00244 -0.28624 0.22684 63 3S -0.04096 0.04096 -0.04096 -0.00354 -0.00003 64 3PX -0.00071 0.00071 -0.00123 -0.00787 0.00933 65 3PY 0.00071 -0.00123 0.00071 0.00787 -0.00933 66 3PZ -0.00123 0.00071 -0.00071 -0.00787 0.00822 67 4S 0.01632 -0.01632 0.01632 -0.00049 0.00122 68 4PX 0.00180 -0.00180 0.00439 0.00257 -0.00235 69 4PY -0.00180 0.00439 -0.00180 -0.00257 0.00235 70 4PZ 0.00439 -0.00180 0.00180 0.00257 -0.00152 71 5XX 0.00961 -0.00961 0.00919 0.00108 -0.00009 72 5YY 0.00961 -0.00919 0.00961 0.00108 -0.00009 73 5ZZ 0.00919 -0.00961 0.00961 0.00108 0.00090 74 5XY -0.00010 -0.00030 0.00030 -0.00007 -0.00005 75 5XZ -0.00030 -0.00010 -0.00030 0.00007 0.00115 76 5YZ 0.00030 -0.00030 -0.00010 -0.00007 -0.00115 11 12 13 14 15 (T2)--O (T2)--O (E)--O (E)--O (T2)--O Eigenvalues -- -4.73803 -4.73803 -4.73667 -4.73667 -4.73661 1 1 P 1S -0.00125 -0.00125 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Eigenvalues -- 1.10354 1.10354 3.22878 3.43601 3.43601 1 1 P 1S -0.00434 -0.00434 0.08510 0.08543 0.08543 2 2S -0.11161 -0.11161 -0.35648 -0.33763 -0.33763 3 2PX 0.02307 0.02307 0.00631 -0.00143 -0.00143 4 2PY 0.02307 0.06663 0.00631 -0.00143 -0.00808 5 2PZ 0.06663 0.02307 0.00631 -0.00808 -0.00143 6 3S -0.45440 -0.45440 3.45424 3.59220 3.59220 7 3PX -0.03854 -0.03854 0.03720 0.00808 0.00808 8 3PY -0.03854 -0.29215 0.03720 0.00808 -0.01619 9 3PZ -0.29215 -0.03854 0.03720 -0.01619 0.00808 10 4S 2.24458 2.24458 -0.20537 -0.20332 -0.20332 11 4PX -0.48102 -0.48102 -0.03548 -0.02189 -0.02189 12 4PY -0.48102 -0.92602 -0.03548 -0.02189 -0.03691 13 4PZ -0.92602 -0.48102 -0.03548 -0.03691 -0.02189 14 5XX -0.14149 -0.14149 -1.47946 -1.48069 -1.48069 15 5YY -0.14149 0.15583 -1.47946 -1.48069 -1.50689 16 5ZZ 0.15583 -0.14149 -1.47946 -1.50689 -1.48069 17 5XY 0.03672 0.40429 0.02633 0.01694 -0.01450 18 5XZ 0.40429 0.03672 0.02633 -0.01450 0.01694 19 5YZ 0.40429 0.40429 0.02633 -0.01450 -0.01450 20 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5XY 0.02374 56 5XZ 0.02374 57 5YZ 0.02374 58 4 P 1S 1.99861 59 2S 1.99097 60 2PX 1.98865 61 2PY 1.98865 62 2PZ 1.98865 63 3S 1.33852 64 3PX 0.77022 65 3PY 0.77022 66 3PZ 0.77022 67 4S 0.66164 68 4PX 0.21919 69 4PY 0.21919 70 4PZ 0.21919 71 5XX 0.00162 72 5YY 0.00162 73 5ZZ 0.00162 74 5XY 0.02374 75 5XZ 0.02374 76 5YZ 0.02374 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.687877 0.104041 0.104041 0.104041 2 P 0.104041 14.687877 0.104041 0.104041 3 P 0.104041 0.104041 14.687877 0.104041 4 P 0.104041 0.104041 0.104041 14.687877 Mulliken charges: 1 1 P 0.000000 2 P 0.000000 3 P 0.000000 4 P 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 2 P 0.000000 3 P 0.000000 4 P 0.000000 Electronic spatial extent (au): = 487.6035 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= -51.3942 YY= -51.3942 ZZ= -51.3942 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -2.8846 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -254.1647 YYYY= -254.1647 ZZZZ= -254.1647 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -84.7978 XXZZ= -84.7978 YYZZ= -84.7978 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.315786679556D+02 E-N=-3.910223004563D+03 KE= 1.361306824666D+03 Symmetry A KE= 3.444437957769D+02 Symmetry B1 KE= 3.389543429630D+02 Symmetry B2 KE= 3.389543429630D+02 Symmetry B3 KE= 3.389543429630D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (T2)--O -77.102109 106.043830 2 (T2)--O -77.102109 106.043830 3 (T2)--O -77.102109 106.043830 4 (A1)--O -77.102084 106.047528 5 (A1)--O -6.577169 15.677697 6 (T2)--O -6.577014 15.675670 7 (T2)--O -6.577014 15.675670 8 (T2)--O -6.577014 15.675670 9 (A1)--O -4.738665 14.701371 10 (T2)--O -4.738030 14.699527 11 (T2)--O -4.738030 14.699527 12 (T2)--O -4.738030 14.699527 13 (E)--O -4.736668 14.713982 14 (E)--O -4.736668 14.713982 15 (T2)--O -4.736606 14.711965 16 (T2)--O -4.736606 14.711965 17 (T2)--O -4.736606 14.711965 18 (T1)--O -4.736455 14.707195 19 (T1)--O -4.736455 14.707195 20 (T1)--O -4.736455 14.707195 21 (A1)--O -0.841582 1.718161 22 (T2)--O -0.551673 1.962876 23 (T2)--O -0.551673 1.962876 24 (T2)--O -0.551673 1.962876 25 (A1)--O -0.356290 1.584731 26 (T2)--O -0.301555 1.676109 27 (T2)--O -0.301555 1.676109 28 (T2)--O -0.301555 1.676109 29 (E)--O -0.275664 1.532222 30 (E)--O -0.275664 1.532222 31 (T1)--V -0.027046 1.584777 32 (T1)--V -0.027046 1.584777 33 (T1)--V -0.027046 1.584777 34 (T2)--V -0.018253 1.370469 35 (T2)--V -0.018253 1.370469 36 (T2)--V -0.018253 1.370469 37 (A1)--V 0.170072 0.899606 38 (A1)--V 0.236783 1.839009 39 (E)--V 0.257064 1.428641 40 (E)--V 0.257064 1.428641 41 (T2)--V 0.258168 1.459641 42 (T2)--V 0.258168 1.459641 43 (T2)--V 0.258168 1.459641 44 (T2)--V 0.318935 2.564381 45 (T2)--V 0.318935 2.564381 46 (T2)--V 0.318935 2.564381 47 (T1)--V 0.392771 2.132136 48 (T1)--V 0.392771 2.132136 49 (T1)--V 0.392771 2.132136 50 (T2)--V 0.433776 1.633231 51 (T2)--V 0.433776 1.633231 52 (T2)--V 0.433776 1.633231 53 (T2)--V 0.529594 2.017515 54 (T2)--V 0.529594 2.017515 55 (T2)--V 0.529594 2.017515 56 (E)--V 0.553243 2.029639 57 (E)--V 0.553243 2.029639 58 (T2)--V 0.732889 2.225127 59 (T2)--V 0.732889 2.225127 60 (T2)--V 0.732889 2.225127 61 (T1)--V 0.750319 2.052457 62 (T1)--V 0.750319 2.052457 63 (T1)--V 0.750319 2.052457 64 (A1)--V 0.783225 2.427835 65 (E)--V 0.835205 2.138409 66 (E)--V 0.835205 2.138409 67 (T1)--V 1.098400 2.604222 68 (T1)--V 1.098400 2.604222 69 (T1)--V 1.098400 2.604222 70 (T2)--V 1.103540 2.717313 71 (T2)--V 1.103540 2.717313 72 (T2)--V 1.103540 2.717313 73 (A1)--V 3.228784 10.952322 74 (T2)--V 3.436014 11.004375 75 (T2)--V 3.436014 11.004375 76 (T2)--V 3.436014 11.004375 Total kinetic energy from orbitals= 1.361306824666D+03 ******************************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: p4 optimisation Storage needed: 17752 in NPA, 23367 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.58839 2 P 1 S Cor( 2S) 1.99942 -6.90298 3 P 1 S Val( 3S) 1.76534 -0.63741 4 P 1 S Ryd( 4S) 0.00767 0.57614 5 P 1 S Ryd( 5S) 0.00002 3.38079 6 P 1 px Cor( 2p) 1.99992 -4.73457 7 P 1 px Val( 3p) 1.05727 -0.18812 8 P 1 px Ryd( 4p) 0.00200 0.32084 9 P 1 py Cor( 2p) 1.99992 -4.73457 10 P 1 py Val( 3p) 1.05727 -0.18812 11 P 1 py Ryd( 4p) 0.00200 0.32084 12 P 1 pz Cor( 2p) 1.99992 -4.73457 13 P 1 pz Val( 3p) 1.05727 -0.18812 14 P 1 pz Ryd( 4p) 0.00200 0.32084 15 P 1 dxy Ryd( 3d) 0.01138 0.75435 16 P 1 dxz Ryd( 3d) 0.01138 0.75435 17 P 1 dyz Ryd( 3d) 0.01138 0.75435 18 P 1 dx2y2 Ryd( 3d) 0.00792 0.71549 19 P 1 dz2 Ryd( 3d) 0.00792 0.71549 20 P 2 S Cor( 1S) 2.00000 -76.58839 21 P 2 S Cor( 2S) 1.99942 -6.90298 22 P 2 S Val( 3S) 1.76534 -0.63741 23 P 2 S Ryd( 4S) 0.00767 0.57614 24 P 2 S Ryd( 5S) 0.00002 3.38079 25 P 2 px Cor( 2p) 1.99992 -4.73457 26 P 2 px Val( 3p) 1.05727 -0.18812 27 P 2 px Ryd( 4p) 0.00200 0.32084 28 P 2 py Cor( 2p) 1.99992 -4.73457 29 P 2 py Val( 3p) 1.05727 -0.18812 30 P 2 py Ryd( 4p) 0.00200 0.32084 31 P 2 pz Cor( 2p) 1.99992 -4.73457 32 P 2 pz Val( 3p) 1.05727 -0.18812 33 P 2 pz Ryd( 4p) 0.00200 0.32084 34 P 2 dxy Ryd( 3d) 0.01138 0.75435 35 P 2 dxz Ryd( 3d) 0.01138 0.75435 36 P 2 dyz Ryd( 3d) 0.01138 0.75435 37 P 2 dx2y2 Ryd( 3d) 0.00792 0.71549 38 P 2 dz2 Ryd( 3d) 0.00792 0.71549 39 P 3 S Cor( 1S) 2.00000 -76.58839 40 P 3 S Cor( 2S) 1.99942 -6.90298 41 P 3 S Val( 3S) 1.76534 -0.63741 42 P 3 S Ryd( 4S) 0.00767 0.57614 43 P 3 S Ryd( 5S) 0.00002 3.38079 44 P 3 px Cor( 2p) 1.99992 -4.73457 45 P 3 px Val( 3p) 1.05727 -0.18812 46 P 3 px Ryd( 4p) 0.00200 0.32084 47 P 3 py Cor( 2p) 1.99992 -4.73457 48 P 3 py Val( 3p) 1.05727 -0.18812 49 P 3 py Ryd( 4p) 0.00200 0.32084 50 P 3 pz Cor( 2p) 1.99992 -4.73457 51 P 3 pz Val( 3p) 1.05727 -0.18812 52 P 3 pz Ryd( 4p) 0.00200 0.32084 53 P 3 dxy Ryd( 3d) 0.01138 0.75435 54 P 3 dxz Ryd( 3d) 0.01138 0.75435 55 P 3 dyz Ryd( 3d) 0.01138 0.75435 56 P 3 dx2y2 Ryd( 3d) 0.00792 0.71549 57 P 3 dz2 Ryd( 3d) 0.00792 0.71549 58 P 4 S Cor( 1S) 2.00000 -76.58839 59 P 4 S Cor( 2S) 1.99942 -6.90298 60 P 4 S Val( 3S) 1.76534 -0.63741 61 P 4 S Ryd( 4S) 0.00767 0.57614 62 P 4 S Ryd( 5S) 0.00002 3.38079 63 P 4 px Cor( 2p) 1.99992 -4.73457 64 P 4 px Val( 3p) 1.05727 -0.18812 65 P 4 px Ryd( 4p) 0.00200 0.32084 66 P 4 py Cor( 2p) 1.99992 -4.73457 67 P 4 py Val( 3p) 1.05727 -0.18812 68 P 4 py Ryd( 4p) 0.00200 0.32084 69 P 4 pz Cor( 2p) 1.99992 -4.73457 70 P 4 pz Val( 3p) 1.05727 -0.18812 71 P 4 pz Ryd( 4p) 0.00200 0.32084 72 P 4 dxy Ryd( 3d) 0.01138 0.75435 73 P 4 dxz Ryd( 3d) 0.01138 0.75435 74 P 4 dyz Ryd( 3d) 0.01138 0.75435 75 P 4 dx2y2 Ryd( 3d) 0.00792 0.71549 76 P 4 dz2 Ryd( 3d) 0.00792 0.71549 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00000 9.99918 4.93714 0.06369 15.00000 P 2 0.00000 9.99918 4.93714 0.06369 15.00000 P 3 0.00000 9.99918 4.93714 0.06369 15.00000 P 4 0.00000 9.99918 4.93714 0.06369 15.00000 ======================================================================= * Total * 0.00000 39.99670 19.74856 0.25474 60.00000 Natural Population -------------------------------------------------------- Core 39.99670 ( 99.9918% of 40) Valence 19.74856 ( 98.7428% of 20) Natural Minimal Basis 59.74526 ( 99.5754% of 60) Natural Rydberg Basis 0.25474 ( 0.4246% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.77)3p( 3.17)4S( 0.01)3d( 0.05)4p( 0.01) P 2 [core]3S( 1.77)3p( 3.17)4S( 0.01)3d( 0.05)4p( 0.01) P 3 [core]3S( 1.77)3p( 3.17)4S( 0.01)3d( 0.05)4p( 0.01) P 4 [core]3S( 1.77)3p( 3.17)4S( 0.01)3d( 0.05)4p( 0.01) 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 59.87014 0.12986 20 6 0 4 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 39.99671 ( 99.992% of 40) Valence Lewis 19.87344 ( 99.367% of 20) ================== ============================ Total Lewis 59.87014 ( 99.784% of 60) ----------------------------------------------------- Valence non-Lewis 0.03340 ( 0.056% of 60) Rydberg non-Lewis 0.09646 ( 0.161% of 60) ================== ============================ Total non-Lewis 0.12986 ( 0.216% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98383) BD ( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 -0.0004 -0.2627 0.0321 -0.0017 0.0001 0.6258 -0.0032 0.0001 0.6258 -0.0032 0.0001 -0.3684 -0.0166 -0.0874 -0.0043 -0.0043 0.0000 0.0545 ( 50.00%) 0.7071* P 2 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 -0.0004 -0.2627 0.0321 -0.0017 -0.0001 -0.6258 0.0032 -0.0001 -0.6258 0.0032 0.0001 -0.3684 -0.0166 -0.0874 0.0043 0.0043 0.0000 0.0545 2. (1.98383) BD ( 1) P 1 - P 3 ( 50.00%) 0.7071* P 1 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 -0.0004 -0.2627 0.0321 -0.0017 0.0001 -0.3684 -0.0166 0.0001 0.6258 -0.0032 0.0001 0.6258 -0.0032 -0.0043 -0.0043 -0.0874 0.0472 -0.0273 ( 50.00%) 0.7071* P 3 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 -0.0004 -0.2627 0.0321 -0.0017 0.0001 -0.3684 -0.0166 -0.0001 -0.6258 0.0032 -0.0001 -0.6258 0.0032 0.0043 0.0043 -0.0874 0.0472 -0.0273 3. (1.98383) BD ( 1) P 1 - P 4 ( 50.00%) 0.7071* P 1 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 -0.0004 -0.2627 0.0321 -0.0017 0.0001 0.6258 -0.0032 0.0001 -0.3684 -0.0166 0.0001 0.6258 -0.0032 -0.0043 -0.0874 -0.0043 -0.0472 -0.0273 ( 50.00%) 0.7071* P 4 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 -0.0004 -0.2627 0.0321 -0.0017 -0.0001 -0.6258 0.0032 0.0001 -0.3684 -0.0166 -0.0001 -0.6258 0.0032 0.0043 -0.0874 0.0043 -0.0472 -0.0273 4. (1.98383) BD ( 1) P 2 - P 3 ( 50.00%) 0.7071* P 2 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 0.0004 0.2627 -0.0321 0.0017 0.0001 0.6258 -0.0032 0.0001 -0.3684 -0.0166 -0.0001 -0.6258 0.0032 0.0043 -0.0874 -0.0043 0.0472 0.0273 ( 50.00%) 0.7071* P 3 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 0.0004 0.2627 -0.0321 0.0017 -0.0001 -0.6258 0.0032 0.0001 -0.3684 -0.0166 0.0001 0.6258 -0.0032 -0.0043 -0.0874 0.0043 0.0472 0.0273 5. (1.98383) BD ( 1) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 0.0004 0.2627 -0.0321 0.0017 0.0001 -0.3684 -0.0166 0.0001 0.6258 -0.0032 -0.0001 -0.6258 0.0032 0.0043 -0.0043 -0.0874 -0.0472 0.0273 ( 50.00%) 0.7071* P 4 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 0.0004 0.2627 -0.0321 0.0017 0.0001 -0.3684 -0.0166 -0.0001 -0.6258 0.0032 0.0001 0.6258 -0.0032 -0.0043 0.0043 -0.0874 -0.0472 0.0273 6. (1.98383) BD ( 1) P 3 - P 4 ( 50.00%) 0.7071* P 3 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 -0.0004 -0.2627 0.0321 -0.0017 0.0001 0.6258 -0.0032 -0.0001 -0.6258 0.0032 -0.0001 0.3684 0.0166 0.0874 0.0043 -0.0043 0.0000 0.0545 ( 50.00%) 0.7071* P 4 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 -0.0004 -0.2627 0.0321 -0.0017 -0.0001 -0.6258 0.0032 0.0001 0.6258 -0.0032 -0.0001 0.3684 0.0166 0.0874 -0.0043 0.0043 0.0000 0.0545 7. (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 8. (1.99942) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0004 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (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 -0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99992) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) P 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99942) CR ( 2) P 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99992) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99992) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99992) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 1) P 3 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 18. (1.99942) CR ( 2) P 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99992) CR ( 3) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99992) CR ( 4) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99992) CR ( 5) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (2.00000) CR ( 1) P 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99942) CR ( 2) P 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99992) CR ( 3) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99992) CR ( 4) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99992) CR ( 5) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99261) LP ( 1) P 1 s( 79.24%)p 0.26( 20.70%)d 0.00( 0.05%) 0.0000 -0.0002 0.8901 0.0143 -0.0006 0.0001 0.2625 -0.0091 0.0001 0.2625 -0.0091 0.0001 0.2625 -0.0091 -0.0134 -0.0134 -0.0134 0.0000 0.0000 28. (1.99261) LP ( 1) P 2 s( 79.24%)p 0.26( 20.70%)d 0.00( 0.05%) 0.0000 -0.0002 0.8901 0.0143 -0.0006 -0.0001 -0.2625 0.0091 -0.0001 -0.2625 0.0091 0.0001 0.2625 -0.0091 -0.0134 0.0134 0.0134 0.0000 0.0000 29. (1.99261) LP ( 1) P 3 s( 79.24%)p 0.26( 20.70%)d 0.00( 0.05%) 0.0000 -0.0002 0.8901 0.0143 -0.0006 0.0001 0.2625 -0.0091 -0.0001 -0.2625 0.0091 -0.0001 -0.2625 0.0091 0.0134 0.0134 -0.0134 0.0000 0.0000 30. (1.99261) LP ( 1) P 4 s( 79.24%)p 0.26( 20.70%)d 0.00( 0.05%) 0.0000 -0.0002 0.8901 0.0143 -0.0006 -0.0001 -0.2625 0.0091 0.0001 0.2625 -0.0091 -0.0001 -0.2625 0.0091 0.0134 -0.0134 0.0134 0.0000 0.0000 31. (0.01240) RY*( 1) P 1 s( 26.66%)p 0.64( 16.99%)d 2.11( 56.35%) 0.0000 0.0000 0.0255 0.5156 0.0117 0.0000 -0.0522 0.2322 0.0000 -0.0522 0.2322 0.0000 -0.0522 0.2322 -0.4334 -0.4334 -0.4334 0.0000 0.0000 32. (0.00469) RY*( 2) P 1 s( 0.00%)p 1.00( 21.20%)d 3.72( 78.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0169 -0.3263 0.0000 -0.0168 0.3240 0.0000 -0.0001 0.0024 -0.0021 -0.2946 0.2967 0.7830 -0.0049 33. (0.00469) RY*( 3) P 1 s( 0.00%)p 1.00( 21.20%)d 3.72( 78.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0096 0.1857 0.0000 -0.0098 0.1898 0.0000 0.0194 -0.3755 0.3414 -0.1726 -0.1688 0.0049 0.7830 34. (0.00089) RY*( 4) P 1 s( 60.23%)p 0.58( 35.08%)d 0.08( 4.69%) 0.0000 0.0000 0.0026 0.7667 0.1202 0.0000 -0.0222 -0.3412 0.0000 -0.0222 -0.3412 0.0000 -0.0222 -0.3412 0.1250 0.1250 0.1250 0.0000 0.0000 35. (0.00069) RY*( 5) P 1 s( 0.00%)p 1.00( 26.45%)d 2.78( 73.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 -0.0178 0.0000 -0.0634 0.3669 0.0000 0.0603 -0.3491 -0.5816 0.6113 -0.0297 0.0808 0.1270 36. (0.00069) RY*( 6) P 1 s( 0.00%)p 1.00( 26.45%)d 2.78( 73.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0714 0.4134 0.0000 0.0330 -0.1913 0.0000 0.0384 -0.2221 -0.3701 -0.3187 0.6887 -0.1270 0.0808 37. (0.00004) RY*( 7) P 1 s( 13.59%)p 3.56( 48.43%)d 2.79( 37.98%) 38. (0.00001) RY*( 8) P 1 s( 0.00%)p 1.00( 53.49%)d 0.87( 46.51%) 39. (0.00001) RY*( 9) P 1 s( 0.00%)p 1.00( 53.49%)d 0.87( 46.51%) 40. (0.00000) RY*(10) P 1 s( 99.26%)p 0.01( 0.74%)d 0.00( 0.00%) 41. (0.01240) RY*( 1) P 2 s( 26.66%)p 0.64( 16.99%)d 2.11( 56.35%) 0.0000 0.0000 0.0255 0.5156 0.0117 0.0000 0.0522 -0.2322 0.0000 0.0522 -0.2322 0.0000 -0.0522 0.2322 -0.4334 0.4334 0.4334 0.0000 0.0000 42. (0.00469) RY*( 2) P 2 s( 0.00%)p 1.00( 21.20%)d 3.72( 78.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0169 0.3263 0.0000 0.0168 -0.3240 0.0000 -0.0001 0.0024 -0.0021 0.2946 -0.2967 0.7830 -0.0049 43. (0.00469) RY*( 3) P 2 s( 0.00%)p 1.00( 21.20%)d 3.72( 78.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0096 -0.1857 0.0000 0.0098 -0.1898 0.0000 0.0194 -0.3755 0.3414 0.1726 0.1688 0.0049 0.7830 44. (0.00089) RY*( 4) P 2 s( 60.23%)p 0.58( 35.08%)d 0.08( 4.69%) 0.0000 0.0000 0.0026 0.7667 0.1202 0.0000 0.0222 0.3412 0.0000 0.0222 0.3412 0.0000 -0.0222 -0.3412 0.1250 -0.1250 -0.1250 0.0000 0.0000 45. (0.00069) RY*( 5) P 2 s( 0.00%)p 1.00( 26.45%)d 2.78( 73.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 -0.0178 0.0000 -0.0634 0.3669 0.0000 -0.0603 0.3491 0.5816 0.6113 -0.0297 -0.0808 -0.1270 46. (0.00069) RY*( 6) P 2 s( 0.00%)p 1.00( 26.45%)d 2.78( 73.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0714 0.4134 0.0000 0.0330 -0.1913 0.0000 -0.0384 0.2221 0.3701 -0.3187 0.6887 0.1270 -0.0808 47. (0.00004) RY*( 7) P 2 s( 13.59%)p 3.56( 48.43%)d 2.79( 37.98%) 48. (0.00001) RY*( 8) P 2 s( 0.00%)p 1.00( 53.49%)d 0.87( 46.51%) 49. (0.00001) RY*( 9) P 2 s( 0.00%)p 1.00( 53.49%)d 0.87( 46.51%) 50. (0.00000) RY*(10) P 2 s( 99.26%)p 0.01( 0.74%)d 0.00( 0.00%) 51. (0.01240) RY*( 1) P 3 s( 26.66%)p 0.64( 16.99%)d 2.11( 56.35%) 0.0000 0.0000 0.0255 0.5156 0.0117 0.0000 -0.0522 0.2322 0.0000 0.0522 -0.2322 0.0000 0.0522 -0.2322 0.4334 0.4334 -0.4334 0.0000 0.0000 52. (0.00469) RY*( 2) P 3 s( 0.00%)p 1.00( 21.20%)d 3.72( 78.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0169 -0.3263 0.0000 0.0168 -0.3240 0.0000 0.0001 -0.0024 0.0021 0.2946 0.2967 0.7830 -0.0049 53. (0.00469) RY*( 3) P 3 s( 0.00%)p 1.00( 21.20%)d 3.72( 78.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0096 0.1857 0.0000 0.0098 -0.1898 0.0000 -0.0194 0.3755 -0.3414 0.1726 -0.1688 0.0049 0.7830 54. (0.00089) RY*( 4) P 3 s( 60.23%)p 0.58( 35.08%)d 0.08( 4.69%) 0.0000 0.0000 0.0026 0.7667 0.1202 0.0000 -0.0222 -0.3412 0.0000 0.0222 0.3412 0.0000 0.0222 0.3412 -0.1250 -0.1250 0.1250 0.0000 0.0000 55. (0.00069) RY*( 5) P 3 s( 0.00%)p 1.00( 26.45%)d 2.78( 73.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 0.0178 0.0000 -0.0634 0.3669 0.0000 0.0603 -0.3491 -0.5816 0.6113 0.0297 -0.0808 -0.1270 56. (0.00069) RY*( 6) P 3 s( 0.00%)p 1.00( 26.45%)d 2.78( 73.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0714 0.4134 0.0000 -0.0330 0.1913 0.0000 -0.0384 0.2221 0.3701 0.3187 0.6887 -0.1270 0.0808 57. (0.00004) RY*( 7) P 3 s( 13.59%)p 3.56( 48.43%)d 2.79( 37.98%) 58. (0.00001) RY*( 8) P 3 s( 0.00%)p 1.00( 53.49%)d 0.87( 46.51%) 59. (0.00001) RY*( 9) P 3 s( 0.00%)p 1.00( 53.49%)d 0.87( 46.51%) 60. (0.00000) RY*(10) P 3 s( 99.26%)p 0.01( 0.74%)d 0.00( 0.00%) 61. (0.01240) RY*( 1) P 4 s( 26.66%)p 0.64( 16.99%)d 2.11( 56.35%) 0.0000 0.0000 0.0255 0.5156 0.0117 0.0000 0.0522 -0.2322 0.0000 -0.0522 0.2322 0.0000 0.0522 -0.2322 0.4334 -0.4334 0.4334 0.0000 0.0000 62. (0.00469) RY*( 2) P 4 s( 0.00%)p 1.00( 21.20%)d 3.72( 78.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0169 0.3263 0.0000 -0.0168 0.3240 0.0000 0.0001 -0.0024 0.0021 -0.2946 -0.2967 0.7830 -0.0049 63. (0.00469) RY*( 3) P 4 s( 0.00%)p 1.00( 21.20%)d 3.72( 78.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0096 -0.1857 0.0000 -0.0098 0.1898 0.0000 -0.0194 0.3755 -0.3414 -0.1726 0.1688 0.0049 0.7830 64. (0.00089) RY*( 4) P 4 s( 60.23%)p 0.58( 35.08%)d 0.08( 4.69%) 0.0000 0.0000 0.0026 0.7667 0.1202 0.0000 0.0222 0.3412 0.0000 -0.0222 -0.3412 0.0000 0.0222 0.3412 -0.1250 0.1250 -0.1250 0.0000 0.0000 65. (0.00069) RY*( 5) P 4 s( 0.00%)p 1.00( 26.45%)d 2.78( 73.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 0.0178 0.0000 -0.0634 0.3669 0.0000 -0.0603 0.3491 0.5816 0.6113 0.0297 0.0808 0.1270 66. (0.00069) RY*( 6) P 4 s( 0.00%)p 1.00( 26.45%)d 2.78( 73.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0714 0.4134 0.0000 -0.0330 0.1913 0.0000 0.0384 -0.2221 -0.3701 0.3187 0.6887 0.1270 -0.0808 67. (0.00004) RY*( 7) P 4 s( 13.59%)p 3.56( 48.43%)d 2.79( 37.98%) 68. (0.00001) RY*( 8) P 4 s( 0.00%)p 1.00( 53.49%)d 0.87( 46.51%) 69. (0.00001) RY*( 9) P 4 s( 0.00%)p 1.00( 53.49%)d 0.87( 46.51%) 70. (0.00000) RY*(10) P 4 s( 99.26%)p 0.01( 0.74%)d 0.00( 0.00%) 71. (0.00557) BD*( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 -0.0004 -0.2627 0.0321 -0.0017 0.0001 0.6258 -0.0032 0.0001 0.6258 -0.0032 0.0001 -0.3684 -0.0166 -0.0874 -0.0043 -0.0043 0.0000 0.0545 ( 50.00%) -0.7071* P 2 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 -0.0004 -0.2627 0.0321 -0.0017 -0.0001 -0.6258 0.0032 -0.0001 -0.6258 0.0032 0.0001 -0.3684 -0.0166 -0.0874 0.0043 0.0043 0.0000 0.0545 72. (0.00557) BD*( 1) P 1 - P 3 ( 50.00%) 0.7071* P 1 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 -0.0004 -0.2627 0.0321 -0.0017 0.0001 -0.3684 -0.0166 0.0001 0.6258 -0.0032 0.0001 0.6258 -0.0032 -0.0043 -0.0043 -0.0874 0.0472 -0.0273 ( 50.00%) -0.7071* P 3 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 -0.0004 -0.2627 0.0321 -0.0017 0.0001 -0.3684 -0.0166 -0.0001 -0.6258 0.0032 -0.0001 -0.6258 0.0032 0.0043 0.0043 -0.0874 0.0472 -0.0273 73. (0.00557) BD*( 1) P 1 - P 4 ( 50.00%) 0.7071* P 1 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 0.0004 0.2627 -0.0321 0.0017 -0.0001 -0.6258 0.0032 -0.0001 0.3684 0.0166 -0.0001 -0.6258 0.0032 0.0043 0.0874 0.0043 0.0472 0.0273 ( 50.00%) -0.7071* P 4 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 0.0004 0.2627 -0.0321 0.0017 0.0001 0.6258 -0.0032 -0.0001 0.3684 0.0166 0.0001 0.6258 -0.0032 -0.0043 0.0874 -0.0043 0.0472 0.0273 74. (0.00557) BD*( 1) P 2 - P 3 ( 50.00%) 0.7071* P 2 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 0.0004 0.2627 -0.0321 0.0017 0.0001 0.6258 -0.0032 0.0001 -0.3684 -0.0166 -0.0001 -0.6258 0.0032 0.0043 -0.0874 -0.0043 0.0472 0.0273 ( 50.00%) -0.7071* P 3 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 0.0004 0.2627 -0.0321 0.0017 -0.0001 -0.6258 0.0032 0.0001 -0.3684 -0.0166 0.0001 0.6258 -0.0032 -0.0043 -0.0874 0.0043 0.0472 0.0273 75. (0.00557) BD*( 1) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 -0.0004 -0.2627 0.0321 -0.0017 -0.0001 0.3684 0.0166 -0.0001 -0.6258 0.0032 0.0001 0.6258 -0.0032 -0.0043 0.0043 0.0874 0.0472 -0.0273 ( 50.00%) -0.7071* P 4 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 -0.0004 -0.2627 0.0321 -0.0017 -0.0001 0.3684 0.0166 0.0001 0.6258 -0.0032 -0.0001 -0.6258 0.0032 0.0043 -0.0043 0.0874 0.0472 -0.0273 76. (0.00557) BD*( 1) P 3 - P 4 ( 50.00%) 0.7071* P 3 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 -0.0004 -0.2627 0.0321 -0.0017 0.0001 0.6258 -0.0032 -0.0001 -0.6258 0.0032 -0.0001 0.3684 0.0166 0.0874 0.0043 -0.0043 0.0000 0.0545 ( 50.00%) -0.7071* P 4 s( 7.01%)p13.12( 91.93%)d 0.15( 1.06%) 0.0000 -0.0004 -0.2627 0.0321 -0.0017 -0.0001 -0.6258 0.0032 0.0001 0.6258 -0.0032 -0.0001 0.3684 0.0166 0.0874 -0.0043 0.0043 0.0000 0.0545 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 ======================================================================================== 1. BD ( 1) P 1 - P 2 90.0 225.0 66.4 225.0 23.6 66.4 45.0 23.6 2. BD ( 1) P 1 - P 3 135.0 270.0 130.4 301.7 23.6 49.6 58.3 23.6 3. BD ( 1) P 1 - P 4 135.0 180.0 130.4 148.3 23.6 49.6 31.7 23.6 4. BD ( 1) P 2 - P 3 135.0 0.0 130.4 328.3 23.6 49.6 211.7 23.6 5. BD ( 1) P 2 - P 4 135.0 90.0 130.4 121.7 23.6 49.6 238.3 23.6 6. BD ( 1) P 3 - P 4 90.0 135.0 113.6 135.0 23.6 113.6 315.0 23.6 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 - P 2 / 51. RY*( 1) P 3 0.88 0.85 0.024 1. BD ( 1) P 1 - P 2 / 53. RY*( 3) P 3 1.51 1.04 0.035 1. BD ( 1) P 1 - P 2 / 61. RY*( 1) P 4 0.88 0.85 0.024 1. BD ( 1) P 1 - P 2 / 63. RY*( 3) P 4 1.51 1.04 0.035 1. BD ( 1) P 1 - P 2 / 72. BD*( 1) P 1 - P 3 0.64 0.51 0.016 1. BD ( 1) P 1 - P 2 / 73. BD*( 1) P 1 - P 4 0.64 0.51 0.016 1. BD ( 1) P 1 - P 2 / 74. BD*( 1) P 2 - P 3 0.64 0.51 0.016 1. BD ( 1) P 1 - P 2 / 75. BD*( 1) P 2 - P 4 0.64 0.51 0.016 2. BD ( 1) P 1 - P 3 / 41. RY*( 1) P 2 0.88 0.85 0.024 2. BD ( 1) P 1 - P 3 / 42. RY*( 2) P 2 1.14 1.04 0.031 2. BD ( 1) P 1 - P 3 / 61. RY*( 1) P 4 0.88 0.85 0.024 2. BD ( 1) P 1 - P 3 / 62. RY*( 2) P 4 1.14 1.04 0.031 2. BD ( 1) P 1 - P 3 / 71. BD*( 1) P 1 - P 2 0.64 0.51 0.016 2. BD ( 1) P 1 - P 3 / 73. BD*( 1) P 1 - P 4 0.64 0.51 0.016 2. BD ( 1) P 1 - P 3 / 74. BD*( 1) P 2 - P 3 0.64 0.51 0.016 2. BD ( 1) P 1 - P 3 / 76. BD*( 1) P 3 - P 4 0.64 0.51 0.016 3. BD ( 1) P 1 - P 4 / 41. RY*( 1) P 2 0.88 0.85 0.024 3. BD ( 1) P 1 - P 4 / 42. RY*( 2) P 2 1.13 1.04 0.031 3. BD ( 1) P 1 - P 4 / 51. RY*( 1) P 3 0.88 0.85 0.024 3. BD ( 1) P 1 - P 4 / 52. RY*( 2) P 3 1.13 1.04 0.031 3. BD ( 1) P 1 - P 4 / 71. BD*( 1) P 1 - P 2 0.64 0.51 0.016 3. BD ( 1) P 1 - P 4 / 72. BD*( 1) P 1 - P 3 0.64 0.51 0.016 3. BD ( 1) P 1 - P 4 / 75. BD*( 1) P 2 - P 4 0.64 0.51 0.016 3. BD ( 1) P 1 - P 4 / 76. BD*( 1) P 3 - P 4 0.64 0.51 0.016 4. BD ( 1) P 2 - P 3 / 31. RY*( 1) P 1 0.88 0.85 0.024 4. BD ( 1) P 2 - P 3 / 32. RY*( 2) P 1 1.13 1.04 0.031 4. BD ( 1) P 2 - P 3 / 61. RY*( 1) P 4 0.88 0.85 0.024 4. BD ( 1) P 2 - P 3 / 62. RY*( 2) P 4 1.13 1.04 0.031 4. BD ( 1) P 2 - P 3 / 71. BD*( 1) P 1 - P 2 0.64 0.51 0.016 4. BD ( 1) P 2 - P 3 / 72. BD*( 1) P 1 - P 3 0.64 0.51 0.016 4. BD ( 1) P 2 - P 3 / 75. BD*( 1) P 2 - P 4 0.64 0.51 0.016 4. BD ( 1) P 2 - P 3 / 76. BD*( 1) P 3 - P 4 0.64 0.51 0.016 5. BD ( 1) P 2 - P 4 / 31. RY*( 1) P 1 0.88 0.85 0.024 5. BD ( 1) P 2 - P 4 / 32. RY*( 2) P 1 1.14 1.04 0.031 5. BD ( 1) P 2 - P 4 / 51. RY*( 1) P 3 0.88 0.85 0.024 5. BD ( 1) P 2 - P 4 / 52. RY*( 2) P 3 1.14 1.04 0.031 5. BD ( 1) P 2 - P 4 / 71. BD*( 1) P 1 - P 2 0.64 0.51 0.016 5. BD ( 1) P 2 - P 4 / 73. BD*( 1) P 1 - P 4 0.64 0.51 0.016 5. BD ( 1) P 2 - P 4 / 74. BD*( 1) P 2 - P 3 0.64 0.51 0.016 5. BD ( 1) P 2 - P 4 / 76. BD*( 1) P 3 - P 4 0.64 0.51 0.016 6. BD ( 1) P 3 - P 4 / 31. RY*( 1) P 1 0.88 0.85 0.024 6. BD ( 1) P 3 - P 4 / 33. RY*( 3) P 1 1.51 1.04 0.035 6. BD ( 1) P 3 - P 4 / 41. RY*( 1) P 2 0.88 0.85 0.024 6. BD ( 1) P 3 - P 4 / 43. RY*( 3) P 2 1.51 1.04 0.035 6. BD ( 1) P 3 - P 4 / 72. BD*( 1) P 1 - P 3 0.64 0.51 0.016 6. BD ( 1) P 3 - P 4 / 73. BD*( 1) P 1 - P 4 0.64 0.51 0.016 6. BD ( 1) P 3 - P 4 / 74. BD*( 1) P 2 - P 3 0.64 0.51 0.016 6. BD ( 1) P 3 - P 4 / 75. BD*( 1) P 2 - P 4 0.64 0.51 0.016 27. LP ( 1) P 1 / 41. RY*( 1) P 2 0.58 0.97 0.021 27. LP ( 1) P 1 / 51. RY*( 1) P 3 0.58 0.97 0.021 27. LP ( 1) P 1 / 61. RY*( 1) P 4 0.58 0.97 0.021 28. LP ( 1) P 2 / 31. RY*( 1) P 1 0.58 0.97 0.021 28. LP ( 1) P 2 / 51. RY*( 1) P 3 0.58 0.97 0.021 28. LP ( 1) P 2 / 61. RY*( 1) P 4 0.58 0.97 0.021 29. LP ( 1) P 3 / 31. RY*( 1) P 1 0.58 0.97 0.021 29. LP ( 1) P 3 / 41. RY*( 1) P 2 0.58 0.97 0.021 29. LP ( 1) P 3 / 61. RY*( 1) P 4 0.58 0.97 0.021 30. LP ( 1) P 4 / 31. RY*( 1) P 1 0.58 0.97 0.021 30. LP ( 1) P 4 / 41. RY*( 1) P 2 0.58 0.97 0.021 30. LP ( 1) P 4 / 51. RY*( 1) P 3 0.58 0.97 0.021 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P4) 1. BD ( 1) P 1 - P 2 1.98383 -0.45190 53(v),63(v),51(v),61(v) 72(g),73(g),74(g),75(g) 2. BD ( 1) P 1 - P 3 1.98383 -0.45190 42(v),62(v),41(v),61(v) 71(g),73(g),74(g),76(g) 3. BD ( 1) P 1 - P 4 1.98383 -0.45190 42(v),52(v),41(v),51(v) 71(g),72(g),75(g),76(g) 4. BD ( 1) P 2 - P 3 1.98383 -0.45190 32(v),62(v),31(v),61(v) 71(g),72(g),75(g),76(g) 5. BD ( 1) P 2 - P 4 1.98383 -0.45190 32(v),52(v),31(v),51(v) 71(g),73(g),74(g),76(g) 6. BD ( 1) P 3 - P 4 1.98383 -0.45190 33(v),43(v),31(v),41(v) 72(g),73(g),74(g),75(g) 7. CR ( 1) P 1 2.00000 -76.58840 8. CR ( 2) P 1 1.99942 -6.90277 9. CR ( 3) P 1 1.99992 -4.73455 10. CR ( 4) P 1 1.99992 -4.73455 11. CR ( 5) P 1 1.99992 -4.73455 12. CR ( 1) P 2 2.00000 -76.58840 13. CR ( 2) P 2 1.99942 -6.90277 14. CR ( 3) P 2 1.99992 -4.73455 15. CR ( 4) P 2 1.99992 -4.73455 16. CR ( 5) P 2 1.99992 -4.73455 17. CR ( 1) P 3 2.00000 -76.58840 18. CR ( 2) P 3 1.99942 -6.90277 19. CR ( 3) P 3 1.99992 -4.73455 20. CR ( 4) P 3 1.99992 -4.73455 21. CR ( 5) P 3 1.99992 -4.73455 22. CR ( 1) P 4 2.00000 -76.58840 23. CR ( 2) P 4 1.99942 -6.90277 24. CR ( 3) P 4 1.99992 -4.73455 25. CR ( 4) P 4 1.99992 -4.73455 26. CR ( 5) P 4 1.99992 -4.73455 27. LP ( 1) P 1 1.99261 -0.58065 41(v),51(v),61(v) 28. LP ( 1) P 2 1.99261 -0.58065 31(v),51(v),61(v) 29. LP ( 1) P 3 1.99261 -0.58065 31(v),41(v),61(v) 30. LP ( 1) P 4 1.99261 -0.58065 31(v),41(v),51(v) 31. RY*( 1) P 1 0.01240 0.39431 32. RY*( 2) P 1 0.00469 0.58552 33. RY*( 3) P 1 0.00469 0.58552 34. RY*( 4) P 1 0.00089 0.58315 35. RY*( 5) P 1 0.00069 0.60156 36. RY*( 6) P 1 0.00069 0.60156 37. RY*( 7) P 1 0.00004 0.66058 38. RY*( 8) P 1 0.00001 0.61193 39. RY*( 9) P 1 0.00001 0.61193 40. RY*( 10) P 1 0.00000 3.34928 41. RY*( 1) P 2 0.01240 0.39431 42. RY*( 2) P 2 0.00469 0.58552 43. RY*( 3) P 2 0.00469 0.58552 44. RY*( 4) P 2 0.00089 0.58315 45. RY*( 5) P 2 0.00069 0.60156 46. RY*( 6) P 2 0.00069 0.60156 47. RY*( 7) P 2 0.00004 0.66058 48. RY*( 8) P 2 0.00001 0.61193 49. RY*( 9) P 2 0.00001 0.61193 50. RY*( 10) P 2 0.00000 3.34928 51. RY*( 1) P 3 0.01240 0.39431 52. RY*( 2) P 3 0.00469 0.58552 53. RY*( 3) P 3 0.00469 0.58552 54. RY*( 4) P 3 0.00089 0.58315 55. RY*( 5) P 3 0.00069 0.60156 56. RY*( 6) P 3 0.00069 0.60156 57. RY*( 7) P 3 0.00004 0.66058 58. RY*( 8) P 3 0.00001 0.61193 59. RY*( 9) P 3 0.00001 0.61193 60. RY*( 10) P 3 0.00000 3.34928 61. RY*( 1) P 4 0.01240 0.39431 62. RY*( 2) P 4 0.00469 0.58552 63. RY*( 3) P 4 0.00469 0.58552 64. RY*( 4) P 4 0.00089 0.58315 65. RY*( 5) P 4 0.00069 0.60156 66. RY*( 6) P 4 0.00069 0.60156 67. RY*( 7) P 4 0.00004 0.66058 68. RY*( 8) P 4 0.00001 0.61193 69. RY*( 9) P 4 0.00001 0.61193 70. RY*( 10) P 4 0.00000 3.34928 71. BD*( 1) P 1 - P 2 0.00557 0.05639 72. BD*( 1) P 1 - P 3 0.00557 0.05639 73. BD*( 1) P 1 - P 4 0.00557 0.05639 74. BD*( 1) P 2 - P 3 0.00557 0.05639 75. BD*( 1) P 2 - P 4 0.00557 0.05639 76. BD*( 1) P 3 - P 4 0.00557 0.05639 ------------------------------- Total Lewis 59.87014 ( 99.7836%) Valence non-Lewis 0.03340 ( 0.0557%) Rydberg non-Lewis 0.09646 ( 0.1608%) ------------------------------- Total unit 1 60.00000 (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 0.036125020 2 15 0.000000000 -0.034058996 -0.012041673 3 15 0.029495955 0.017029498 -0.012041673 4 15 -0.029495955 0.017029498 -0.012041673 ------------------------------------------------------------------- Cartesian Forces: Max 0.036125020 RMS 0.020856790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014747978 RMS 0.013653974 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.21564 R2 0.00000 0.21564 R3 0.00000 0.00000 0.21564 R4 0.00000 0.00000 0.00000 0.21564 R5 0.00000 0.00000 0.00000 0.00000 0.21564 R6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.21564 D1 0.00000 0.00842 ITU= 0 Eigenvalues --- 0.18289 0.21564 0.21564 0.21564 0.21564 Eigenvalues --- 0.21564 RFO step: Lambda=-5.89095213D-03 EMin= 1.82891934D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03081759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07143 0.01475 0.00000 0.06657 0.06657 4.13801 R2 4.07143 0.01475 0.00000 0.06657 0.06657 4.13801 R3 4.07143 0.01475 0.00000 0.06657 0.06657 4.13801 R4 4.07143 0.01475 0.00000 0.06657 0.06657 4.13801 R5 4.07143 0.01475 0.00000 0.06657 0.06657 4.13801 R6 4.07143 0.01475 0.00000 0.06657 0.06657 4.13801 D1 1.23096 0.00000 0.00000 0.00000 0.00000 1.23096 Item Value Threshold Converged? Maximum Force 0.014748 0.000450 NO RMS Force 0.013654 0.000300 NO Maximum Displacement 0.040768 0.001800 NO RMS Displacement 0.030818 0.001200 NO Predicted change in Energy=-3.023804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 1.340935 2 15 0 0.000000 -1.264246 -0.446978 3 15 0 1.094869 0.632123 -0.446978 4 15 0 -1.094869 0.632123 -0.446978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.189738 0.000000 3 P 2.189738 2.189738 0.000000 4 P 2.189738 2.189738 2.189738 0.000000 Stoichiometry P4 Framework group TD[4C3(P)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.774189 0.774189 0.774189 2 15 0 -0.774189 -0.774189 0.774189 3 15 0 0.774189 -0.774189 -0.774189 4 15 0 -0.774189 0.774189 -0.774189 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4028187 3.4028187 3.4028187 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted cartesian basis functions of B3 symmetry. There are 19 symmetry adapted basis functions of A symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of B3 symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 326.2441214056 Hartrees. NAtoms= 4 NActive= 4 NUniq= 1 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= 76 RedAO= T EigKep= 4.82D-03 NBF= 19 19 19 19 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 19 19 19 19 Initial guess from the checkpoint file: "H:\Documents\Molecular modeling 2\scm4918_p4_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 (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) 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=5398900. 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) = -1365.44089292 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0032 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 0.014793067 2 15 0.000000000 -0.013947037 -0.004931022 3 15 0.012078489 0.006973519 -0.004931022 4 15 -0.012078489 0.006973519 -0.004931022 ------------------------------------------------------------------- Cartesian Forces: Max 0.014793067 RMS 0.008540781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006039244 RMS 0.005591254 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.11D-03 DEPred=-3.02D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 5.0454D-01 4.8921D-01 Trust test= 1.36D+00 RLast= 1.63D-01 DXMaxT set to 4.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.20150 R2 -0.01414 0.20150 R3 -0.01414 -0.01414 0.20150 R4 -0.01414 -0.01414 -0.01414 0.20150 R5 -0.01414 -0.01414 -0.01414 -0.01414 0.20150 R6 -0.01414 -0.01414 -0.01414 -0.01414 -0.01414 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.20150 D1 0.00000 0.00842 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13081 0.18378 0.21564 0.21564 0.21564 Eigenvalues --- 0.21564 RFO step: Lambda= 0.00000000D+00 EMin= 1.30813630D-01 Quartic linear search produced a step of 0.79394. Iteration 1 RMS(Cart)= 0.02446746 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 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13801 0.00604 0.05286 0.00000 0.05286 4.19086 R2 4.13801 0.00604 0.05286 0.00000 0.05286 4.19086 R3 4.13801 0.00604 0.05286 0.00000 0.05286 4.19086 R4 4.13801 0.00604 0.05286 0.00000 0.05286 4.19086 R5 4.13801 0.00604 0.05286 0.00000 0.05286 4.19086 R6 4.13801 0.00604 0.05286 0.00000 0.05286 4.19086 D1 1.23096 0.00000 0.00000 0.00000 0.00000 1.23096 Item Value Threshold Converged? Maximum Force 0.006039 0.000450 NO RMS Force 0.005591 0.000300 NO Maximum Displacement 0.032367 0.001800 NO RMS Displacement 0.024467 0.001200 NO Predicted change in Energy=-8.188786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 1.358063 2 15 0 0.000000 -1.280394 -0.452688 3 15 0 1.108854 0.640197 -0.452688 4 15 0 -1.108854 0.640197 -0.452688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.217708 0.000000 3 P 2.217708 2.217708 0.000000 4 P 2.217708 2.217708 2.217708 0.000000 Stoichiometry P4 Framework group TD[4C3(P)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.784078 0.784078 0.784078 2 15 0 -0.784078 -0.784078 0.784078 3 15 0 0.784078 -0.784078 -0.784078 4 15 0 -0.784078 0.784078 -0.784078 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3175263 3.3175263 3.3175263 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted cartesian basis functions of B3 symmetry. There are 19 symmetry adapted basis functions of A symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of B3 symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 322.1294824324 Hartrees. NAtoms= 4 NActive= 4 NUniq= 1 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= 76 RedAO= T EigKep= 5.01D-03 NBF= 19 19 19 19 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 19 19 19 19 Initial guess from the checkpoint file: "H:\Documents\Molecular modeling 2\scm4918_p4_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 (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) 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=5398900. 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) = -1365.44182877 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0033 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 -0.000043600 2 15 0.000000000 0.000041107 0.000014533 3 15 -0.000035599 -0.000020553 0.000014533 4 15 0.000035599 -0.000020553 0.000014533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043600 RMS 0.000025173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017800 RMS 0.000016479 Search for a local minimum. Step number 3 out of a maximum of 20 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= -9.36D-04 DEPred=-8.19D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 8.2276D-01 3.8841D-01 Trust test= 1.14D+00 RLast= 1.29D-01 DXMaxT set to 4.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.19880 R2 -0.01684 0.19880 R3 -0.01684 -0.01684 0.19880 R4 -0.01684 -0.01684 -0.01684 0.19880 R5 -0.01684 -0.01684 -0.01684 -0.01684 0.19880 R6 -0.01684 -0.01684 -0.01684 -0.01684 -0.01684 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.19880 D1 0.00000 0.00842 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.11460 0.18445 0.21564 0.21564 0.21564 Eigenvalues --- 0.21564 RFO step: Lambda= 0.00000000D+00 EMin= 1.14595719D-01 Quartic linear search produced a step of -0.00312. Iteration 1 RMS(Cart)= 0.00007636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.52D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19086 -0.00002 -0.00016 0.00000 -0.00016 4.19070 R2 4.19086 -0.00002 -0.00016 0.00000 -0.00016 4.19070 R3 4.19086 -0.00002 -0.00016 0.00000 -0.00016 4.19070 R4 4.19086 -0.00002 -0.00016 0.00000 -0.00016 4.19070 R5 4.19086 -0.00002 -0.00016 0.00000 -0.00016 4.19070 R6 4.19086 -0.00002 -0.00016 0.00000 -0.00016 4.19070 D1 1.23096 0.00000 0.00000 0.00000 0.00000 1.23096 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000101 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-8.262386D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2177 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2177 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2177 -DE/DX = 0.0 ! ! R4 R(2,3) 2.2177 -DE/DX = 0.0 ! ! R5 R(2,4) 2.2177 -DE/DX = 0.0 ! ! R6 R(3,4) 2.2177 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 70.5288 -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 1.358063 2 15 0 0.000000 -1.280394 -0.452688 3 15 0 1.108854 0.640197 -0.452688 4 15 0 -1.108854 0.640197 -0.452688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.217708 0.000000 3 P 2.217708 2.217708 0.000000 4 P 2.217708 2.217708 2.217708 0.000000 Stoichiometry P4 Framework group TD[4C3(P)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.784078 0.784078 0.784078 2 15 0 -0.784078 -0.784078 0.784078 3 15 0 0.784078 -0.784078 -0.784078 4 15 0 -0.784078 0.784078 -0.784078 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3175263 3.3175263 3.3175263 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) Virtual (T1) (T1) (T1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.10799 -77.10799 -77.10799 -77.10797 -6.58090 Alpha occ. eigenvalues -- -6.58081 -6.58081 -6.58081 -4.74231 -4.74188 Alpha occ. eigenvalues -- -4.74188 -4.74188 -4.74058 -4.74058 -4.74054 Alpha occ. eigenvalues -- -4.74054 -4.74054 -4.74045 -4.74045 -4.74045 Alpha occ. eigenvalues -- -0.81539 -0.54741 -0.54741 -0.54741 -0.35088 Alpha occ. eigenvalues -- -0.30066 -0.30066 -0.30066 -0.27209 -0.27209 Alpha virt. eigenvalues -- -0.03764 -0.03764 -0.03764 -0.02559 -0.02559 Alpha virt. eigenvalues -- -0.02559 0.19718 0.23542 0.26367 0.26367 Alpha virt. eigenvalues -- 0.26367 0.26502 0.26502 0.30725 0.30725 Alpha virt. eigenvalues -- 0.30725 0.38548 0.38548 0.38548 0.43973 Alpha virt. eigenvalues -- 0.43973 0.43973 0.52766 0.52766 0.52766 Alpha virt. eigenvalues -- 0.54643 0.54643 0.71585 0.71585 0.71585 Alpha virt. eigenvalues -- 0.73744 0.73744 0.73744 0.77440 0.81517 Alpha virt. eigenvalues -- 0.81517 1.05654 1.05654 1.05654 1.08524 Alpha virt. eigenvalues -- 1.08524 1.08524 3.25720 3.42197 3.42197 Alpha virt. eigenvalues -- 3.42197 Molecular Orbital Coefficients: 1 2 3 4 5 (T2)--O (T2)--O (T2)--O (A1)--O (A1)--O Eigenvalues -- -77.10799 -77.10799 -77.10799 -77.10797 -6.58090 1 1 P 1S 0.49812 0.49812 0.49812 0.49813 -0.13704 2 2S 0.00707 0.00707 0.00707 0.00707 0.51172 3 2PX -0.00005 -0.00003 -0.00003 -0.00003 -0.00239 4 2PY -0.00003 -0.00003 -0.00005 -0.00003 -0.00239 5 2PZ -0.00003 -0.00005 -0.00003 -0.00003 -0.00239 6 3S -0.01362 -0.01362 -0.01362 -0.01339 0.04052 7 3PX 0.00022 0.00007 0.00007 -0.00004 -0.00033 8 3PY 0.00007 0.00007 0.00022 -0.00004 -0.00033 9 3PZ 0.00007 0.00022 0.00007 -0.00004 -0.00033 10 4S 0.00316 0.00316 0.00316 0.00163 -0.00672 11 4PX -0.00066 -0.00024 -0.00024 -0.00007 0.00073 12 4PY -0.00024 -0.00024 -0.00066 -0.00007 0.00073 13 4PZ -0.00024 -0.00066 -0.00024 -0.00007 0.00073 14 5XX 0.00458 0.00466 0.00466 0.00473 -0.01012 15 5YY 0.00466 0.00466 0.00458 0.00473 -0.01012 16 5ZZ 0.00466 0.00458 0.00466 0.00473 -0.01012 17 5XY -0.00004 0.00003 -0.00004 0.00004 -0.00024 18 5XZ -0.00004 -0.00004 0.00003 0.00004 -0.00024 19 5YZ 0.00003 -0.00004 -0.00004 0.00004 -0.00024 20 2 P 1S -0.49812 0.49812 -0.49812 0.49813 -0.13704 21 2S -0.00707 0.00707 -0.00707 0.00707 0.51172 22 2PX -0.00005 0.00003 -0.00003 0.00003 0.00239 23 2PY -0.00003 0.00003 -0.00005 0.00003 0.00239 24 2PZ 0.00003 -0.00005 0.00003 -0.00003 -0.00239 25 3S 0.01362 -0.01362 0.01362 -0.01339 0.04052 26 3PX 0.00022 -0.00007 0.00007 0.00004 0.00033 27 3PY 0.00007 -0.00007 0.00022 0.00004 0.00033 28 3PZ -0.00007 0.00022 -0.00007 -0.00004 -0.00033 29 4S -0.00316 0.00316 -0.00316 0.00163 -0.00672 30 4PX -0.00066 0.00024 -0.00024 0.00007 -0.00073 31 4PY -0.00024 0.00024 -0.00066 0.00007 -0.00073 32 4PZ 0.00024 -0.00066 0.00024 -0.00007 0.00073 33 5XX -0.00458 0.00466 -0.00466 0.00473 -0.01012 34 5YY -0.00466 0.00466 -0.00458 0.00473 -0.01012 35 5ZZ -0.00466 0.00458 -0.00466 0.00473 -0.01012 36 5XY 0.00004 0.00003 0.00004 0.00004 -0.00024 37 5XZ -0.00004 0.00004 0.00003 -0.00004 0.00024 38 5YZ 0.00003 0.00004 -0.00004 -0.00004 0.00024 39 3 P 1S 0.49812 -0.49812 -0.49812 0.49813 -0.13704 40 2S 0.00707 -0.00707 -0.00707 0.00707 0.51172 41 2PX -0.00005 0.00003 0.00003 -0.00003 -0.00239 42 2PY 0.00003 -0.00003 -0.00005 0.00003 0.00239 43 2PZ 0.00003 -0.00005 -0.00003 0.00003 0.00239 44 3S -0.01362 0.01362 0.01362 -0.01339 0.04052 45 3PX 0.00022 -0.00007 -0.00007 -0.00004 -0.00033 46 3PY -0.00007 0.00007 0.00022 0.00004 0.00033 47 3PZ -0.00007 0.00022 0.00007 0.00004 0.00033 48 4S 0.00316 -0.00316 -0.00316 0.00163 -0.00672 49 4PX -0.00066 0.00024 0.00024 -0.00007 0.00073 50 4PY 0.00024 -0.00024 -0.00066 0.00007 -0.00073 51 4PZ 0.00024 -0.00066 -0.00024 0.00007 -0.00073 52 5XX 0.00458 -0.00466 -0.00466 0.00473 -0.01012 53 5YY 0.00466 -0.00466 -0.00458 0.00473 -0.01012 54 5ZZ 0.00466 -0.00458 -0.00466 0.00473 -0.01012 55 5XY 0.00004 0.00003 -0.00004 -0.00004 0.00024 56 5XZ 0.00004 -0.00004 0.00003 -0.00004 0.00024 57 5YZ 0.00003 0.00004 0.00004 0.00004 -0.00024 58 4 P 1S -0.49812 -0.49812 0.49812 0.49813 -0.13704 59 2S -0.00707 -0.00707 0.00707 0.00707 0.51172 60 2PX -0.00005 -0.00003 0.00003 0.00003 0.00239 61 2PY 0.00003 0.00003 -0.00005 -0.00003 -0.00239 62 2PZ -0.00003 -0.00005 0.00003 0.00003 0.00239 63 3S 0.01362 0.01362 -0.01362 -0.01339 0.04052 64 3PX 0.00022 0.00007 -0.00007 0.00004 0.00033 65 3PY -0.00007 -0.00007 0.00022 -0.00004 -0.00033 66 3PZ 0.00007 0.00022 -0.00007 0.00004 0.00033 67 4S -0.00316 -0.00316 0.00316 0.00163 -0.00672 68 4PX -0.00066 -0.00024 0.00024 0.00007 -0.00073 69 4PY 0.00024 0.00024 -0.00066 -0.00007 0.00073 70 4PZ -0.00024 -0.00066 0.00024 0.00007 -0.00073 71 5XX -0.00458 -0.00466 0.00466 0.00473 -0.01012 72 5YY -0.00466 -0.00466 0.00458 0.00473 -0.01012 73 5ZZ -0.00466 -0.00458 0.00466 0.00473 -0.01012 74 5XY -0.00004 0.00003 0.00004 -0.00004 0.00024 75 5XZ 0.00004 0.00004 0.00003 0.00004 -0.00024 76 5YZ 0.00003 -0.00004 0.00004 -0.00004 0.00024 6 7 8 9 10 (T2)--O (T2)--O (T2)--O (A1)--O (T2)--O Eigenvalues -- -6.58081 -6.58081 -6.58081 -4.74231 -4.74188 1 1 P 1S -0.13703 -0.13703 -0.13703 -0.00128 -0.00119 2 2S 0.51177 0.51177 0.51177 0.00463 0.00470 3 2PX -0.00224 -0.00233 -0.00233 0.28630 0.30450 4 2PY -0.00233 -0.00233 -0.00224 0.28630 0.30450 5 2PZ -0.00233 -0.00224 -0.00233 0.28630 0.24555 6 3S 0.04062 0.04062 0.04062 -0.00364 -0.00008 7 3PX -0.00107 -0.00064 -0.00064 0.00792 0.00897 8 3PY -0.00064 -0.00064 -0.00107 0.00792 0.00897 9 3PZ -0.00064 -0.00107 -0.00064 0.00792 0.00840 10 4S -0.01555 -0.01555 -0.01555 -0.00035 -0.00065 11 4PX 0.00414 0.00168 0.00168 -0.00265 -0.00237 12 4PY 0.00168 0.00168 0.00414 -0.00265 -0.00237 13 4PZ 0.00168 0.00414 0.00168 -0.00265 -0.00183 14 5XX -0.00918 -0.00956 -0.00956 0.00102 0.00017 15 5YY -0.00956 -0.00956 -0.00918 0.00102 0.00017 16 5ZZ -0.00956 -0.00918 -0.00956 0.00102 -0.00077 17 5XY 0.00025 -0.00011 0.00025 0.00014 0.00003 18 5XZ 0.00025 0.00025 -0.00011 0.00014 -0.00103 19 5YZ -0.00011 0.00025 0.00025 0.00014 -0.00103 20 2 P 1S 0.13703 -0.13703 0.13703 -0.00128 -0.00119 21 2S -0.51177 0.51177 -0.51177 0.00463 0.00470 22 2PX -0.00224 0.00233 -0.00233 -0.28630 -0.30450 23 2PY -0.00233 0.00233 -0.00224 -0.28630 -0.30450 24 2PZ 0.00233 -0.00224 0.00233 0.28630 0.24555 25 3S -0.04062 0.04062 -0.04062 -0.00364 -0.00008 26 3PX -0.00107 0.00064 -0.00064 -0.00792 -0.00897 27 3PY -0.00064 0.00064 -0.00107 -0.00792 -0.00897 28 3PZ 0.00064 -0.00107 0.00064 0.00792 0.00840 29 4S 0.01555 -0.01555 0.01555 -0.00035 -0.00065 30 4PX 0.00414 -0.00168 0.00168 0.00265 0.00237 31 4PY 0.00168 -0.00168 0.00414 0.00265 0.00237 32 4PZ -0.00168 0.00414 -0.00168 -0.00265 -0.00183 33 5XX 0.00918 -0.00956 0.00956 0.00102 0.00017 34 5YY 0.00956 -0.00956 0.00918 0.00102 0.00017 35 5ZZ 0.00956 -0.00918 0.00956 0.00102 -0.00077 36 5XY -0.00025 -0.00011 -0.00025 0.00014 0.00003 37 5XZ 0.00025 -0.00025 -0.00011 -0.00014 0.00103 38 5YZ -0.00011 -0.00025 0.00025 -0.00014 0.00103 39 3 P 1S -0.13703 0.13703 0.13703 -0.00128 0.00119 40 2S 0.51177 -0.51177 -0.51177 0.00463 -0.00470 41 2PX -0.00224 0.00233 0.00233 0.28630 -0.30450 42 2PY 0.00233 -0.00233 -0.00224 -0.28630 0.30450 43 2PZ 0.00233 -0.00224 -0.00233 -0.28630 0.24555 44 3S 0.04062 -0.04062 -0.04062 -0.00364 0.00008 45 3PX -0.00107 0.00064 0.00064 0.00792 -0.00897 46 3PY 0.00064 -0.00064 -0.00107 -0.00792 0.00897 47 3PZ 0.00064 -0.00107 -0.00064 -0.00792 0.00840 48 4S -0.01555 0.01555 0.01555 -0.00035 0.00065 49 4PX 0.00414 -0.00168 -0.00168 -0.00265 0.00237 50 4PY -0.00168 0.00168 0.00414 0.00265 -0.00237 51 4PZ -0.00168 0.00414 0.00168 0.00265 -0.00183 52 5XX -0.00918 0.00956 0.00956 0.00102 -0.00017 53 5YY -0.00956 0.00956 0.00918 0.00102 -0.00017 54 5ZZ -0.00956 0.00918 0.00956 0.00102 0.00077 55 5XY -0.00025 -0.00011 0.00025 -0.00014 0.00003 56 5XZ -0.00025 0.00025 -0.00011 -0.00014 -0.00103 57 5YZ -0.00011 -0.00025 -0.00025 0.00014 0.00103 58 4 P 1S 0.13703 0.13703 -0.13703 -0.00128 0.00119 59 2S -0.51177 -0.51177 0.51177 0.00463 -0.00470 60 2PX -0.00224 -0.00233 0.00233 -0.28630 0.30450 61 2PY 0.00233 0.00233 -0.00224 0.28630 -0.30450 62 2PZ -0.00233 -0.00224 0.00233 -0.28630 0.24555 63 3S -0.04062 -0.04062 0.04062 -0.00364 0.00008 64 3PX -0.00107 -0.00064 0.00064 -0.00792 0.00897 65 3PY 0.00064 0.00064 -0.00107 0.00792 -0.00897 66 3PZ -0.00064 -0.00107 0.00064 -0.00792 0.00840 67 4S 0.01555 0.01555 -0.01555 -0.00035 0.00065 68 4PX 0.00414 0.00168 -0.00168 0.00265 -0.00237 69 4PY -0.00168 -0.00168 0.00414 -0.00265 0.00237 70 4PZ 0.00168 0.00414 -0.00168 0.00265 -0.00183 71 5XX 0.00918 0.00956 -0.00956 0.00102 -0.00017 72 5YY 0.00956 0.00956 -0.00918 0.00102 -0.00017 73 5ZZ 0.00956 0.00918 -0.00956 0.00102 0.00077 74 5XY 0.00025 -0.00011 -0.00025 -0.00014 0.00003 75 5XZ -0.00025 -0.00025 -0.00011 0.00014 0.00103 76 5YZ -0.00011 0.00025 -0.00025 -0.00014 -0.00103 11 12 13 14 15 (T2)--O (T2)--O (E)--O (E)--O (T2)--O Eigenvalues -- -4.74188 -4.74188 -4.74058 -4.74058 -4.74054 1 1 P 1S -0.00119 -0.00119 0.00000 0.00000 -0.00009 2 2S 0.00470 0.00470 0.00000 0.00000 0.00062 3 2PX 0.30450 0.24555 -0.08213 0.39660 -0.17387 4 2PY 0.24555 0.30450 0.38453 -0.12717 0.43074 5 2PZ 0.30450 0.30450 -0.30240 -0.26943 -0.17387 6 3S -0.00008 -0.00008 0.00000 0.00000 0.00150 7 3PX 0.00897 0.00840 -0.00227 0.01096 -0.00457 8 3PY 0.00840 0.00897 0.01063 -0.00352 0.01269 9 3PZ 0.00897 0.00897 -0.00836 -0.00745 -0.00457 10 4S -0.00065 -0.00065 0.00000 0.00000 -0.00328 11 4PX -0.00237 -0.00183 0.00069 -0.00335 0.00240 12 4PY -0.00183 -0.00237 -0.00325 0.00107 -0.00116 13 4PZ -0.00237 -0.00237 0.00256 0.00228 0.00240 14 5XX 0.00017 -0.00077 0.00005 -0.00023 -0.00016 15 5YY -0.00077 0.00017 -0.00022 0.00007 -0.00062 16 5ZZ 0.00017 0.00017 0.00017 0.00015 -0.00016 17 5XY -0.00103 -0.00103 0.00010 0.00009 -0.00050 18 5XZ 0.00003 -0.00103 -0.00013 0.00004 0.00001 19 5YZ -0.00103 0.00003 0.00003 -0.00013 -0.00050 20 2 P 1S 0.00119 0.00119 0.00000 0.00000 0.00009 21 2S -0.00470 -0.00470 0.00000 0.00000 -0.00062 22 2PX 0.30450 0.24555 0.08213 -0.39660 -0.17387 23 2PY 0.24555 0.30450 -0.38453 0.12717 0.43074 24 2PZ -0.30450 -0.30450 -0.30240 -0.26943 0.17387 25 3S 0.00008 0.00008 0.00000 0.00000 -0.00150 26 3PX 0.00897 0.00840 0.00227 -0.01096 -0.00457 27 3PY 0.00840 0.00897 -0.01063 0.00352 0.01269 28 3PZ -0.00897 -0.00897 -0.00836 -0.00745 0.00457 29 4S 0.00065 0.00065 0.00000 0.00000 0.00328 30 4PX -0.00237 -0.00183 -0.00069 0.00335 0.00240 31 4PY -0.00183 -0.00237 0.00325 -0.00107 -0.00116 32 4PZ 0.00237 0.00237 0.00256 0.00228 -0.00240 33 5XX -0.00017 0.00077 0.00005 -0.00023 0.00016 34 5YY 0.00077 -0.00017 -0.00022 0.00007 0.00062 35 5ZZ -0.00017 -0.00017 0.00017 0.00015 0.00016 36 5XY 0.00103 0.00103 0.00010 0.00009 0.00050 37 5XZ 0.00003 -0.00103 0.00013 -0.00004 0.00001 38 5YZ -0.00103 0.00003 -0.00003 0.00013 -0.00050 39 3 P 1S 0.00119 -0.00119 0.00000 0.00000 0.00009 40 2S -0.00470 0.00470 0.00000 0.00000 -0.00062 41 2PX -0.30450 0.24555 -0.08213 0.39660 0.17387 42 2PY 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74 75 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 1.08524 1.08524 3.25720 3.42197 3.42197 1 1 P 1S -0.00687 -0.00687 0.08522 0.08539 0.08539 2 2S -0.10450 -0.10450 -0.35352 -0.34084 -0.34084 3 2PX 0.05794 0.01640 0.00332 -0.00052 -0.00052 4 2PY 0.01640 0.01640 0.00332 -0.00052 -0.00357 5 2PZ 0.01640 0.05794 0.00332 -0.00357 -0.00052 6 3S -0.50339 -0.50339 3.49724 3.56908 3.56908 7 3PX -0.24079 -0.00730 0.04376 0.00522 0.00522 8 3PY -0.00730 -0.00730 0.04376 0.00522 -0.02755 9 3PZ -0.00730 -0.24079 0.04376 -0.02755 0.00522 10 4S 2.15797 2.15797 -0.20902 -0.17166 -0.17166 11 4PX -0.91632 -0.47701 -0.03823 -0.02816 -0.02816 12 4PY -0.47701 -0.47701 -0.03823 -0.02816 -0.04853 13 4PZ -0.47701 -0.91632 -0.03823 -0.04853 -0.02816 14 5XX 0.15307 -0.14257 -1.49806 -1.47849 -1.47849 15 5YY -0.14257 -0.14257 -1.49806 -1.47849 -1.49068 16 5ZZ -0.14257 0.15307 -1.49806 -1.49068 -1.47849 17 5XY 0.39570 0.02652 0.02182 0.01061 -0.00315 18 5XZ 0.39570 0.39570 0.02182 -0.00315 0.01061 19 5YZ 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0.00000 -0.03912 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.52249 0.00000 0.00000 68 4PX 0.00000 0.00000 0.00000 0.13342 0.00000 69 4PY -0.00688 0.00000 0.00000 0.00000 0.13342 70 4PZ 0.00000 -0.00688 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 -0.00973 0.00000 0.00000 72 5YY 0.00000 0.00000 -0.00973 0.00000 0.00000 73 5ZZ 0.00000 0.00000 -0.00973 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3PZ 0.49811 67 4S 0.00000 0.43438 68 4PX 0.00000 0.00000 0.09829 69 4PY 0.00000 0.00000 0.00000 0.09829 70 4PZ 0.13342 0.00000 0.00000 0.00000 0.09829 71 5XX 0.00000 -0.00465 0.00000 0.00000 0.00000 72 5YY 0.00000 -0.00465 0.00000 0.00000 0.00000 73 5ZZ 0.00000 -0.00465 0.00000 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5XX 0.00747 72 5YY -0.00053 0.00747 73 5ZZ -0.00053 -0.00053 0.00747 74 5XY 0.00000 0.00000 0.00000 0.00700 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00700 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 76 5YZ 0.00700 Gross orbital populations: 1 1 1 P 1S 1.99861 2 2S 1.99113 3 2PX 1.98864 4 2PY 1.98864 5 2PZ 1.98864 6 3S 1.35229 7 3PX 0.75456 8 3PY 0.75456 9 3PZ 0.75456 10 4S 0.66249 11 4PX 0.23627 12 4PY 0.23627 13 4PZ 0.23627 14 5XX -0.00169 15 5YY -0.00169 16 5ZZ -0.00169 17 5XY 0.02071 18 5XZ 0.02071 19 5YZ 0.02071 20 2 P 1S 1.99861 21 2S 1.99113 22 2PX 1.98864 23 2PY 1.98864 24 2PZ 1.98864 25 3S 1.35229 26 3PX 0.75456 27 3PY 0.75456 28 3PZ 0.75456 29 4S 0.66249 30 4PX 0.23627 31 4PY 0.23627 32 4PZ 0.23627 33 5XX -0.00169 34 5YY -0.00169 35 5ZZ -0.00169 36 5XY 0.02071 37 5XZ 0.02071 38 5YZ 0.02071 39 3 P 1S 1.99861 40 2S 1.99113 41 2PX 1.98864 42 2PY 1.98864 43 2PZ 1.98864 44 3S 1.35229 45 3PX 0.75456 46 3PY 0.75456 47 3PZ 0.75456 48 4S 0.66249 49 4PX 0.23627 50 4PY 0.23627 51 4PZ 0.23627 52 5XX -0.00169 53 5YY -0.00169 54 5ZZ -0.00169 55 5XY 0.02071 56 5XZ 0.02071 57 5YZ 0.02071 58 4 P 1S 1.99861 59 2S 1.99113 60 2PX 1.98864 61 2PY 1.98864 62 2PZ 1.98864 63 3S 1.35229 64 3PX 0.75456 65 3PY 0.75456 66 3PZ 0.75456 67 4S 0.66249 68 4PX 0.23627 69 4PY 0.23627 70 4PZ 0.23627 71 5XX -0.00169 72 5YY -0.00169 73 5ZZ -0.00169 74 5XY 0.02071 75 5XZ 0.02071 76 5YZ 0.02071 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.692229 0.102590 0.102590 0.102590 2 P 0.102590 14.692229 0.102590 0.102590 3 P 0.102590 0.102590 14.692229 0.102590 4 P 0.102590 0.102590 0.102590 14.692229 Mulliken charges: 1 1 P 0.000000 2 P 0.000000 3 P 0.000000 4 P 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 2 P 0.000000 3 P 0.000000 4 P 0.000000 Electronic spatial extent (au): = 510.4037 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= -51.6623 YY= -51.6623 ZZ= -51.6623 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -2.4335 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -266.5519 YYYY= -266.5519 ZZZZ= -266.5519 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -88.5545 XXZZ= -88.5545 YYZZ= -88.5545 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.221294824324D+02 E-N=-3.890989628936D+03 KE= 1.360979997803D+03 Symmetry A KE= 3.442413723295D+02 Symmetry B1 KE= 3.389128751577D+02 Symmetry B2 KE= 3.389128751578D+02 Symmetry B3 KE= 3.389128751578D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (T2)--O -77.107993 106.044254 2 (T2)--O -77.107993 106.044254 3 (T2)--O -77.107993 106.044254 4 (A1)--O -77.107970 106.047392 5 (A1)--O -6.580901 15.681108 6 (T2)--O -6.580806 15.678303 7 (T2)--O -6.580806 15.678303 8 (T2)--O -6.580806 15.678303 9 (A1)--O -4.742306 14.707977 10 (T2)--O -4.741883 14.702827 11 (T2)--O -4.741883 14.702827 12 (T2)--O -4.741883 14.702827 13 (E)--O -4.740581 14.716638 14 (E)--O -4.740581 14.716638 15 (T2)--O -4.740544 14.714493 16 (T2)--O -4.740544 14.714493 17 (T2)--O -4.740544 14.714493 18 (T1)--O -4.740449 14.709011 19 (T1)--O -4.740449 14.709011 20 (T1)--O -4.740449 14.709011 21 (A1)--O -0.815395 1.667794 22 (T2)--O -0.547407 1.972613 23 (T2)--O -0.547407 1.972613 24 (T2)--O -0.547407 1.972613 25 (A1)--O -0.350885 1.582383 26 (T2)--O -0.300663 1.634937 27 (T2)--O -0.300663 1.634937 28 (T2)--O -0.300663 1.634937 29 (E)--O -0.272091 1.500378 30 (E)--O -0.272091 1.500378 31 (T1)--V -0.037642 1.602849 32 (T1)--V -0.037642 1.602849 33 (T1)--V -0.037642 1.602849 34 (T2)--V -0.025592 1.431361 35 (T2)--V -0.025592 1.431361 36 (T2)--V -0.025592 1.431361 37 (A1)--V 0.197185 1.009031 38 (A1)--V 0.235415 1.790948 39 (T2)--V 0.263670 1.506485 40 (T2)--V 0.263670 1.506485 41 (T2)--V 0.263670 1.506485 42 (E)--V 0.265021 1.469592 43 (E)--V 0.265021 1.469592 44 (T2)--V 0.307247 2.478422 45 (T2)--V 0.307247 2.478422 46 (T2)--V 0.307247 2.478422 47 (T1)--V 0.385482 2.089111 48 (T1)--V 0.385482 2.089111 49 (T1)--V 0.385482 2.089111 50 (T2)--V 0.439730 1.658464 51 (T2)--V 0.439730 1.658464 52 (T2)--V 0.439730 1.658464 53 (T2)--V 0.527661 2.026464 54 (T2)--V 0.527661 2.026464 55 (T2)--V 0.527661 2.026464 56 (E)--V 0.546431 2.001348 57 (E)--V 0.546431 2.001348 58 (T2)--V 0.715849 2.139801 59 (T2)--V 0.715849 2.139801 60 (T2)--V 0.715849 2.139801 61 (T1)--V 0.737437 2.032755 62 (T1)--V 0.737437 2.032755 63 (T1)--V 0.737437 2.032755 64 (A1)--V 0.774400 2.509131 65 (E)--V 0.815174 2.112145 66 (E)--V 0.815174 2.112145 67 (T1)--V 1.056544 2.506305 68 (T1)--V 1.056544 2.506305 69 (T1)--V 1.056544 2.506305 70 (T2)--V 1.085243 2.574994 71 (T2)--V 1.085243 2.574994 72 (T2)--V 1.085243 2.574994 73 (A1)--V 3.257199 10.945613 74 (T2)--V 3.421972 11.010361 75 (T2)--V 3.421972 11.010361 76 (T2)--V 3.421972 11.010361 Total kinetic energy from orbitals= 1.360979997803D+03 ******************************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: p4 optimisation Storage needed: 17752 in NPA, 23367 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.62688 2 P 1 S Cor( 2S) 1.99949 -6.88279 3 P 1 S Val( 3S) 1.78752 -0.64037 4 P 1 S Ryd( 4S) 0.00692 0.57877 5 P 1 S Ryd( 5S) 0.00002 3.37539 6 P 1 px Cor( 2p) 1.99993 -4.73882 7 P 1 px Val( 3p) 1.05306 -0.19057 8 P 1 px Ryd( 4p) 0.00159 0.32222 9 P 1 py Cor( 2p) 1.99993 -4.73882 10 P 1 py Val( 3p) 1.05306 -0.19057 11 P 1 py Ryd( 4p) 0.00159 0.32222 12 P 1 pz Cor( 2p) 1.99993 -4.73882 13 P 1 pz Val( 3p) 1.05306 -0.19057 14 P 1 pz Ryd( 4p) 0.00159 0.32222 15 P 1 dxy Ryd( 3d) 0.00962 0.73893 16 P 1 dxz Ryd( 3d) 0.00962 0.73893 17 P 1 dyz Ryd( 3d) 0.00962 0.73893 18 P 1 dx2y2 Ryd( 3d) 0.00671 0.70633 19 P 1 dz2 Ryd( 3d) 0.00671 0.70633 20 P 2 S Cor( 1S) 2.00000 -76.62688 21 P 2 S Cor( 2S) 1.99949 -6.88279 22 P 2 S Val( 3S) 1.78752 -0.64037 23 P 2 S Ryd( 4S) 0.00692 0.57877 24 P 2 S Ryd( 5S) 0.00002 3.37539 25 P 2 px Cor( 2p) 1.99993 -4.73882 26 P 2 px Val( 3p) 1.05306 -0.19057 27 P 2 px Ryd( 4p) 0.00159 0.32222 28 P 2 py Cor( 2p) 1.99993 -4.73882 29 P 2 py Val( 3p) 1.05306 -0.19057 30 P 2 py Ryd( 4p) 0.00159 0.32222 31 P 2 pz Cor( 2p) 1.99993 -4.73882 32 P 2 pz Val( 3p) 1.05306 -0.19057 33 P 2 pz Ryd( 4p) 0.00159 0.32222 34 P 2 dxy Ryd( 3d) 0.00962 0.73893 35 P 2 dxz Ryd( 3d) 0.00962 0.73893 36 P 2 dyz Ryd( 3d) 0.00962 0.73893 37 P 2 dx2y2 Ryd( 3d) 0.00671 0.70633 38 P 2 dz2 Ryd( 3d) 0.00671 0.70633 39 P 3 S Cor( 1S) 2.00000 -76.62688 40 P 3 S Cor( 2S) 1.99949 -6.88279 41 P 3 S Val( 3S) 1.78752 -0.64037 42 P 3 S Ryd( 4S) 0.00692 0.57877 43 P 3 S Ryd( 5S) 0.00002 3.37539 44 P 3 px Cor( 2p) 1.99993 -4.73882 45 P 3 px Val( 3p) 1.05306 -0.19057 46 P 3 px Ryd( 4p) 0.00159 0.32222 47 P 3 py Cor( 2p) 1.99993 -4.73882 48 P 3 py Val( 3p) 1.05306 -0.19057 49 P 3 py Ryd( 4p) 0.00159 0.32222 50 P 3 pz Cor( 2p) 1.99993 -4.73882 51 P 3 pz Val( 3p) 1.05306 -0.19057 52 P 3 pz Ryd( 4p) 0.00159 0.32222 53 P 3 dxy Ryd( 3d) 0.00962 0.73893 54 P 3 dxz Ryd( 3d) 0.00962 0.73893 55 P 3 dyz Ryd( 3d) 0.00962 0.73893 56 P 3 dx2y2 Ryd( 3d) 0.00671 0.70633 57 P 3 dz2 Ryd( 3d) 0.00671 0.70633 58 P 4 S Cor( 1S) 2.00000 -76.62688 59 P 4 S Cor( 2S) 1.99949 -6.88279 60 P 4 S Val( 3S) 1.78752 -0.64037 61 P 4 S Ryd( 4S) 0.00692 0.57877 62 P 4 S Ryd( 5S) 0.00002 3.37539 63 P 4 px Cor( 2p) 1.99993 -4.73882 64 P 4 px Val( 3p) 1.05306 -0.19057 65 P 4 px Ryd( 4p) 0.00159 0.32222 66 P 4 py Cor( 2p) 1.99993 -4.73882 67 P 4 py Val( 3p) 1.05306 -0.19057 68 P 4 py Ryd( 4p) 0.00159 0.32222 69 P 4 pz Cor( 2p) 1.99993 -4.73882 70 P 4 pz Val( 3p) 1.05306 -0.19057 71 P 4 pz Ryd( 4p) 0.00159 0.32222 72 P 4 dxy Ryd( 3d) 0.00962 0.73893 73 P 4 dxz Ryd( 3d) 0.00962 0.73893 74 P 4 dyz Ryd( 3d) 0.00962 0.73893 75 P 4 dx2y2 Ryd( 3d) 0.00671 0.70633 76 P 4 dz2 Ryd( 3d) 0.00671 0.70633 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00000 9.99929 4.94671 0.05400 15.00000 P 2 0.00000 9.99929 4.94671 0.05400 15.00000 P 3 0.00000 9.99929 4.94671 0.05400 15.00000 P 4 0.00000 9.99929 4.94671 0.05400 15.00000 ======================================================================= * Total * 0.00000 39.99715 19.78685 0.21599 60.00000 Natural Population -------------------------------------------------------- Core 39.99715 ( 99.9929% of 40) Valence 19.78685 ( 98.9343% of 20) Natural Minimal Basis 59.78401 ( 99.6400% of 60) Natural Rydberg Basis 0.21599 ( 0.3600% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) P 2 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) P 3 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) P 4 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) 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 59.88390 0.11610 20 6 0 4 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 39.99715 ( 99.993% of 40) Valence Lewis 19.88675 ( 99.434% of 20) ================== ============================ Total Lewis 59.88390 ( 99.806% of 60) ----------------------------------------------------- Valence non-Lewis 0.03645 ( 0.061% of 60) Rydberg non-Lewis 0.07965 ( 0.133% of 60) ================== ============================ Total non-Lewis 0.11610 ( 0.194% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98483) BD ( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 -0.0001 -0.6301 0.0035 -0.0001 -0.6301 0.0035 -0.0001 0.3648 0.0160 0.0816 0.0028 0.0028 0.0000 -0.0502 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 0.0001 0.6301 -0.0035 0.0001 0.6301 -0.0035 -0.0001 0.3648 0.0160 0.0816 -0.0028 -0.0028 0.0000 -0.0502 2. (1.98483) BD ( 1) P 1 - P 3 ( 50.00%) 0.7071* P 1 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 0.0001 -0.3648 -0.0160 0.0001 0.6301 -0.0035 0.0001 0.6301 -0.0035 -0.0028 -0.0028 -0.0816 0.0435 -0.0251 ( 50.00%) 0.7071* P 3 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 0.0001 -0.3648 -0.0160 -0.0001 -0.6301 0.0035 -0.0001 -0.6301 0.0035 0.0028 0.0028 -0.0816 0.0435 -0.0251 3. (1.98483) BD ( 1) P 1 - P 4 ( 50.00%) 0.7071* P 1 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 -0.0001 -0.6301 0.0035 -0.0001 0.3648 0.0160 -0.0001 -0.6301 0.0035 0.0028 0.0816 0.0028 0.0435 0.0251 ( 50.00%) 0.7071* P 4 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 0.0001 0.6301 -0.0035 -0.0001 0.3648 0.0160 0.0001 0.6301 -0.0035 -0.0028 0.0816 -0.0028 0.0435 0.0251 4. (1.98483) BD ( 1) P 2 - P 3 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 -0.0001 -0.6301 0.0035 -0.0001 0.3648 0.0160 0.0001 0.6301 -0.0035 -0.0028 0.0816 0.0028 -0.0435 -0.0251 ( 50.00%) 0.7071* P 3 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 0.0001 0.6301 -0.0035 -0.0001 0.3648 0.0160 -0.0001 -0.6301 0.0035 0.0028 0.0816 -0.0028 -0.0435 -0.0251 5. (1.98483) BD ( 1) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 0.0001 -0.3648 -0.0160 0.0001 0.6301 -0.0035 -0.0001 -0.6301 0.0035 0.0028 -0.0028 -0.0816 -0.0435 0.0251 ( 50.00%) 0.7071* P 4 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 0.0001 -0.3648 -0.0160 -0.0001 -0.6301 0.0035 0.0001 0.6301 -0.0035 -0.0028 0.0028 -0.0816 -0.0435 0.0251 6. (1.98483) BD ( 1) P 3 - P 4 ( 50.00%) 0.7071* P 3 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 -0.0001 -0.6301 0.0035 0.0001 0.6301 -0.0035 0.0001 -0.3648 -0.0160 -0.0816 -0.0028 0.0028 0.0000 -0.0502 ( 50.00%) 0.7071* P 4 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 0.0001 0.6301 -0.0035 -0.0001 -0.6301 0.0035 0.0001 -0.3648 -0.0160 -0.0816 0.0028 -0.0028 0.0000 -0.0502 7. (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 8. (1.99949) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99993) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99993) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99993) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) P 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99949) CR ( 2) P 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99993) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99993) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99993) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 1) P 3 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 18. (1.99949) CR ( 2) P 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99993) CR ( 3) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99993) CR ( 4) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99993) CR ( 5) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (2.00000) CR ( 1) P 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99949) CR ( 2) P 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99993) CR ( 3) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99993) CR ( 4) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99993) CR ( 5) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99445) LP ( 1) P 1 s( 81.22%)p 0.23( 18.75%)d 0.00( 0.04%) 0.0000 -0.0001 0.9011 0.0124 -0.0006 0.0001 0.2499 -0.0081 0.0001 0.2499 -0.0081 0.0001 0.2499 -0.0081 -0.0109 -0.0109 -0.0109 0.0000 0.0000 28. (1.99445) LP ( 1) P 2 s( 81.22%)p 0.23( 18.75%)d 0.00( 0.04%) 0.0000 -0.0001 0.9011 0.0124 -0.0006 -0.0001 -0.2499 0.0081 -0.0001 -0.2499 0.0081 0.0001 0.2499 -0.0081 -0.0109 0.0109 0.0109 0.0000 0.0000 29. (1.99445) LP ( 1) P 3 s( 81.22%)p 0.23( 18.75%)d 0.00( 0.04%) 0.0000 -0.0001 0.9011 0.0124 -0.0006 0.0001 0.2499 -0.0081 -0.0001 -0.2499 0.0081 -0.0001 -0.2499 0.0081 0.0109 0.0109 -0.0109 0.0000 0.0000 30. (1.99445) LP ( 1) P 4 s( 81.22%)p 0.23( 18.75%)d 0.00( 0.04%) 0.0000 -0.0001 0.9011 0.0124 -0.0006 -0.0001 -0.2499 0.0081 0.0001 0.2499 -0.0081 -0.0001 -0.2499 0.0081 0.0109 -0.0109 0.0109 0.0000 0.0000 31. (0.01017) RY*( 1) P 1 s( 31.47%)p 0.46( 14.36%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5604 0.0131 0.0000 -0.0479 0.2135 0.0000 -0.0479 0.2135 0.0000 -0.0479 0.2135 -0.4249 -0.4249 -0.4249 0.0000 0.0000 32. (0.00380) RY*( 2) P 1 s( 0.00%)p 1.00( 20.35%)d 3.92( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 -0.3151 0.0000 -0.0160 0.3219 0.0000 0.0003 -0.0069 0.0063 -0.2923 0.2860 0.7931 0.0149 33. (0.00380) RY*( 3) P 1 s( 0.00%)p 1.00( 20.35%)d 3.92( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 0.1899 0.0000 -0.0088 0.1779 0.0000 0.0182 -0.3678 0.3339 -0.1615 -0.1723 -0.0149 0.7931 34. (0.00097) RY*( 4) P 1 s( 50.80%)p 0.89( 45.00%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7033 0.1154 0.0000 -0.0207 -0.3867 0.0000 -0.0207 -0.3867 0.0000 -0.0207 -0.3867 0.1184 0.1184 0.1184 0.0000 0.0000 35. (0.00055) RY*( 5) P 1 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 -0.1083 0.0000 -0.0711 0.3262 0.0000 0.0475 -0.2179 -0.4722 0.7069 -0.2346 0.1669 0.1450 36. (0.00055) RY*( 6) P 1 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0684 0.3141 0.0000 0.0138 -0.0633 0.0000 0.0546 -0.2508 -0.5436 -0.1372 0.6807 -0.1450 0.1669 37. (0.00004) RY*( 7) P 1 s( 18.10%)p 2.27( 41.09%)d 2.26( 40.81%) 38. (0.00002) RY*( 8) P 1 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 39. (0.00002) RY*( 9) P 1 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 40. (0.00000) RY*(10) P 1 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 41. (0.01017) RY*( 1) P 2 s( 31.47%)p 0.46( 14.36%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5604 0.0131 0.0000 0.0479 -0.2135 0.0000 0.0479 -0.2135 0.0000 -0.0479 0.2135 -0.4249 0.4249 0.4249 0.0000 0.0000 42. (0.00380) RY*( 2) P 2 s( 0.00%)p 1.00( 20.35%)d 3.92( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 0.3151 0.0000 0.0160 -0.3219 0.0000 0.0003 -0.0069 0.0063 0.2923 -0.2860 0.7931 0.0149 43. (0.00380) RY*( 3) P 2 s( 0.00%)p 1.00( 20.35%)d 3.92( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 -0.1899 0.0000 0.0088 -0.1779 0.0000 0.0182 -0.3678 0.3339 0.1615 0.1723 -0.0149 0.7931 44. (0.00097) RY*( 4) P 2 s( 50.80%)p 0.89( 45.00%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7033 0.1154 0.0000 0.0207 0.3867 0.0000 0.0207 0.3867 0.0000 -0.0207 -0.3867 0.1184 -0.1184 -0.1184 0.0000 0.0000 45. (0.00055) RY*( 5) P 2 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 -0.1083 0.0000 -0.0711 0.3262 0.0000 -0.0475 0.2179 0.4722 0.7069 -0.2346 -0.1669 -0.1450 46. (0.00055) RY*( 6) P 2 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0684 0.3141 0.0000 0.0138 -0.0633 0.0000 -0.0546 0.2508 0.5436 -0.1372 0.6807 0.1450 -0.1669 47. (0.00004) RY*( 7) P 2 s( 18.10%)p 2.27( 41.09%)d 2.26( 40.81%) 48. (0.00002) RY*( 8) P 2 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 49. (0.00002) RY*( 9) P 2 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 50. (0.00000) RY*(10) P 2 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 51. (0.01017) RY*( 1) P 3 s( 31.47%)p 0.46( 14.36%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5604 0.0131 0.0000 -0.0479 0.2135 0.0000 0.0479 -0.2135 0.0000 0.0479 -0.2135 0.4249 0.4249 -0.4249 0.0000 0.0000 52. (0.00380) RY*( 2) P 3 s( 0.00%)p 1.00( 20.35%)d 3.92( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 -0.3151 0.0000 0.0160 -0.3219 0.0000 -0.0003 0.0069 -0.0063 0.2923 0.2860 0.7931 0.0149 53. (0.00380) RY*( 3) P 3 s( 0.00%)p 1.00( 20.35%)d 3.92( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 0.1899 0.0000 0.0088 -0.1779 0.0000 -0.0182 0.3678 -0.3339 0.1615 -0.1723 -0.0149 0.7931 54. (0.00097) RY*( 4) P 3 s( 50.80%)p 0.89( 45.00%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7033 0.1154 0.0000 -0.0207 -0.3867 0.0000 0.0207 0.3867 0.0000 0.0207 0.3867 -0.1184 -0.1184 0.1184 0.0000 0.0000 55. (0.00055) RY*( 5) P 3 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 0.1083 0.0000 -0.0711 0.3262 0.0000 0.0475 -0.2179 -0.4722 0.7069 0.2346 -0.1669 -0.1450 56. (0.00055) RY*( 6) P 3 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0684 0.3141 0.0000 -0.0138 0.0633 0.0000 -0.0546 0.2508 0.5436 0.1372 0.6807 -0.1450 0.1669 57. (0.00004) RY*( 7) P 3 s( 18.10%)p 2.27( 41.09%)d 2.26( 40.81%) 58. (0.00002) RY*( 8) P 3 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 59. (0.00002) RY*( 9) P 3 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 60. (0.00000) RY*(10) P 3 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 61. (0.01017) RY*( 1) P 4 s( 31.47%)p 0.46( 14.36%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5604 0.0131 0.0000 0.0479 -0.2135 0.0000 -0.0479 0.2135 0.0000 0.0479 -0.2135 0.4249 -0.4249 0.4249 0.0000 0.0000 62. (0.00380) RY*( 2) P 4 s( 0.00%)p 1.00( 20.35%)d 3.92( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 0.3151 0.0000 -0.0160 0.3219 0.0000 -0.0003 0.0069 -0.0063 -0.2923 -0.2860 0.7931 0.0149 63. (0.00380) RY*( 3) P 4 s( 0.00%)p 1.00( 20.35%)d 3.92( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 -0.1899 0.0000 -0.0088 0.1779 0.0000 -0.0182 0.3678 -0.3339 -0.1615 0.1723 -0.0149 0.7931 64. (0.00097) RY*( 4) P 4 s( 50.80%)p 0.89( 45.00%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7033 0.1154 0.0000 0.0207 0.3867 0.0000 -0.0207 -0.3867 0.0000 0.0207 0.3867 -0.1184 0.1184 -0.1184 0.0000 0.0000 65. (0.00055) RY*( 5) P 4 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 0.1083 0.0000 -0.0711 0.3262 0.0000 -0.0475 0.2179 0.4722 0.7069 0.2346 0.1669 0.1450 66. (0.00055) RY*( 6) P 4 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0684 0.3141 0.0000 -0.0138 0.0633 0.0000 0.0546 -0.2508 -0.5436 0.1372 0.6807 0.1450 -0.1669 67. (0.00004) RY*( 7) P 4 s( 18.10%)p 2.27( 41.09%)d 2.26( 40.81%) 68. (0.00002) RY*( 8) P 4 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 69. (0.00002) RY*( 9) P 4 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 70. (0.00000) RY*(10) P 4 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 71. (0.00607) BD*( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 -0.0001 -0.6301 0.0035 -0.0001 -0.6301 0.0035 -0.0001 0.3648 0.0160 0.0816 0.0028 0.0028 0.0000 -0.0502 ( 50.00%) -0.7071* P 2 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 0.0001 0.6301 -0.0035 0.0001 0.6301 -0.0035 -0.0001 0.3648 0.0160 0.0816 -0.0028 -0.0028 0.0000 -0.0502 72. (0.00607) BD*( 1) P 1 - P 3 ( 50.00%) 0.7071* P 1 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 0.0001 -0.3648 -0.0160 0.0001 0.6301 -0.0035 0.0001 0.6301 -0.0035 -0.0028 -0.0028 -0.0816 0.0435 -0.0251 ( 50.00%) -0.7071* P 3 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 0.0001 -0.3648 -0.0160 -0.0001 -0.6301 0.0035 -0.0001 -0.6301 0.0035 0.0028 0.0028 -0.0816 0.0435 -0.0251 73. (0.00607) BD*( 1) P 1 - P 4 ( 50.00%) 0.7071* P 1 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 0.0001 0.6301 -0.0035 0.0001 -0.3648 -0.0160 0.0001 0.6301 -0.0035 -0.0028 -0.0816 -0.0028 -0.0435 -0.0251 ( 50.00%) -0.7071* P 4 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 -0.0001 -0.6301 0.0035 0.0001 -0.3648 -0.0160 -0.0001 -0.6301 0.0035 0.0028 -0.0816 0.0028 -0.0435 -0.0251 74. (0.00607) BD*( 1) P 2 - P 3 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 -0.0001 -0.6301 0.0035 -0.0001 0.3648 0.0160 0.0001 0.6301 -0.0035 -0.0028 0.0816 0.0028 -0.0435 -0.0251 ( 50.00%) -0.7071* P 3 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 0.0001 0.6301 -0.0035 -0.0001 0.3648 0.0160 -0.0001 -0.6301 0.0035 0.0028 0.0816 -0.0028 -0.0435 -0.0251 75. (0.00607) BD*( 1) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 -0.0001 0.3648 0.0160 -0.0001 -0.6301 0.0035 0.0001 0.6301 -0.0035 -0.0028 0.0028 0.0816 0.0435 -0.0251 ( 50.00%) -0.7071* P 4 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 -0.0001 0.3648 0.0160 0.0001 0.6301 -0.0035 -0.0001 -0.6301 0.0035 0.0028 -0.0028 0.0816 0.0435 -0.0251 76. (0.00607) BD*( 1) P 3 - P 4 ( 50.00%) 0.7071* P 3 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 -0.0001 -0.6301 0.0035 0.0001 0.6301 -0.0035 0.0001 -0.3648 -0.0160 -0.0816 -0.0028 0.0028 0.0000 -0.0502 ( 50.00%) -0.7071* P 4 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 0.0001 0.6301 -0.0035 -0.0001 -0.6301 0.0035 0.0001 -0.3648 -0.0160 -0.0816 0.0028 -0.0028 0.0000 -0.0502 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 ======================================================================================== 1. BD ( 1) P 1 - P 2 90.0 225.0 66.8 225.0 23.2 66.8 45.0 23.2 2. BD ( 1) P 1 - P 3 135.0 270.0 130.5 301.3 23.2 49.5 58.7 23.2 3. BD ( 1) P 1 - P 4 135.0 180.0 130.5 148.7 23.2 49.5 31.3 23.2 4. BD ( 1) P 2 - P 3 135.0 0.0 130.5 328.7 23.2 49.5 211.3 23.2 5. BD ( 1) P 2 - P 4 135.0 90.0 130.5 121.3 23.2 49.5 238.7 23.2 6. BD ( 1) P 3 - P 4 90.0 135.0 113.2 135.0 23.2 113.2 315.0 23.2 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 - P 2 / 51. RY*( 1) P 3 0.85 0.83 0.024 1. BD ( 1) P 1 - P 2 / 53. RY*( 3) P 3 1.24 1.02 0.032 1. BD ( 1) P 1 - P 2 / 61. RY*( 1) P 4 0.85 0.83 0.024 1. BD ( 1) P 1 - P 2 / 63. RY*( 3) P 4 1.24 1.02 0.032 1. BD ( 1) P 1 - P 2 / 72. BD*( 1) P 1 - P 3 0.60 0.46 0.015 1. BD ( 1) P 1 - P 2 / 73. BD*( 1) P 1 - P 4 0.60 0.46 0.015 1. BD ( 1) P 1 - P 2 / 74. BD*( 1) P 2 - P 3 0.60 0.46 0.015 1. BD ( 1) P 1 - P 2 / 75. BD*( 1) P 2 - P 4 0.60 0.46 0.015 2. BD ( 1) P 1 - P 3 / 41. RY*( 1) P 2 0.85 0.83 0.024 2. BD ( 1) P 1 - P 3 / 42. RY*( 2) P 2 0.91 1.02 0.027 2. BD ( 1) P 1 - P 3 / 61. RY*( 1) P 4 0.85 0.83 0.024 2. BD ( 1) P 1 - P 3 / 62. RY*( 2) P 4 0.91 1.02 0.027 2. BD ( 1) P 1 - P 3 / 71. BD*( 1) P 1 - P 2 0.60 0.46 0.015 2. BD ( 1) P 1 - P 3 / 73. BD*( 1) P 1 - P 4 0.60 0.46 0.015 2. BD ( 1) P 1 - P 3 / 74. BD*( 1) P 2 - P 3 0.60 0.46 0.015 2. BD ( 1) P 1 - P 3 / 76. BD*( 1) P 3 - P 4 0.60 0.46 0.015 3. BD ( 1) P 1 - P 4 / 41. RY*( 1) P 2 0.85 0.83 0.024 3. BD ( 1) P 1 - P 4 / 42. RY*( 2) P 2 0.95 1.02 0.028 3. BD ( 1) P 1 - P 4 / 51. RY*( 1) P 3 0.85 0.83 0.024 3. BD ( 1) P 1 - P 4 / 52. RY*( 2) P 3 0.95 1.02 0.028 3. BD ( 1) P 1 - P 4 / 71. BD*( 1) P 1 - P 2 0.60 0.46 0.015 3. BD ( 1) P 1 - P 4 / 72. BD*( 1) P 1 - P 3 0.60 0.46 0.015 3. BD ( 1) P 1 - P 4 / 75. BD*( 1) P 2 - P 4 0.60 0.46 0.015 3. BD ( 1) P 1 - P 4 / 76. BD*( 1) P 3 - P 4 0.60 0.46 0.015 4. BD ( 1) P 2 - P 3 / 31. RY*( 1) P 1 0.85 0.83 0.024 4. BD ( 1) P 2 - P 3 / 32. RY*( 2) P 1 0.95 1.02 0.028 4. BD ( 1) P 2 - P 3 / 61. RY*( 1) P 4 0.85 0.83 0.024 4. BD ( 1) P 2 - P 3 / 62. RY*( 2) P 4 0.95 1.02 0.028 4. BD ( 1) P 2 - P 3 / 71. BD*( 1) P 1 - P 2 0.60 0.46 0.015 4. BD ( 1) P 2 - P 3 / 72. BD*( 1) P 1 - P 3 0.60 0.46 0.015 4. BD ( 1) P 2 - P 3 / 75. BD*( 1) P 2 - P 4 0.60 0.46 0.015 4. BD ( 1) P 2 - P 3 / 76. BD*( 1) P 3 - P 4 0.60 0.46 0.015 5. BD ( 1) P 2 - P 4 / 31. RY*( 1) P 1 0.85 0.83 0.024 5. BD ( 1) P 2 - P 4 / 32. RY*( 2) P 1 0.91 1.02 0.027 5. BD ( 1) P 2 - P 4 / 51. RY*( 1) P 3 0.85 0.83 0.024 5. BD ( 1) P 2 - P 4 / 52. RY*( 2) P 3 0.91 1.02 0.027 5. BD ( 1) P 2 - P 4 / 71. BD*( 1) P 1 - P 2 0.60 0.46 0.015 5. BD ( 1) P 2 - P 4 / 73. BD*( 1) P 1 - P 4 0.60 0.46 0.015 5. BD ( 1) P 2 - P 4 / 74. BD*( 1) P 2 - P 3 0.60 0.46 0.015 5. BD ( 1) P 2 - P 4 / 76. BD*( 1) P 3 - P 4 0.60 0.46 0.015 6. BD ( 1) P 3 - P 4 / 31. RY*( 1) P 1 0.85 0.83 0.024 6. BD ( 1) P 3 - P 4 / 33. RY*( 3) P 1 1.24 1.02 0.032 6. BD ( 1) P 3 - P 4 / 41. RY*( 1) P 2 0.85 0.83 0.024 6. BD ( 1) P 3 - P 4 / 43. RY*( 3) P 2 1.24 1.02 0.032 6. BD ( 1) P 3 - P 4 / 72. BD*( 1) P 1 - P 3 0.60 0.46 0.015 6. BD ( 1) P 3 - P 4 / 73. BD*( 1) P 1 - P 4 0.60 0.46 0.015 6. BD ( 1) P 3 - P 4 / 74. BD*( 1) P 2 - P 3 0.60 0.46 0.015 6. BD ( 1) P 3 - P 4 / 75. BD*( 1) P 2 - P 4 0.60 0.46 0.015 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P4) 1. BD ( 1) P 1 - P 2 1.98483 -0.43272 53(v),63(v),51(v),61(v) 72(g),73(g),74(g),75(g) 2. BD ( 1) P 1 - P 3 1.98483 -0.43272 42(v),62(v),41(v),61(v) 71(g),73(g),74(g),76(g) 3. BD ( 1) P 1 - P 4 1.98483 -0.43272 42(v),52(v),41(v),51(v) 71(g),72(g),75(g),76(g) 4. BD ( 1) P 2 - P 3 1.98483 -0.43272 32(v),62(v),31(v),61(v) 71(g),72(g),75(g),76(g) 5. BD ( 1) P 2 - P 4 1.98483 -0.43272 32(v),52(v),31(v),51(v) 71(g),73(g),74(g),76(g) 6. BD ( 1) P 3 - P 4 1.98483 -0.43272 33(v),43(v),31(v),41(v) 72(g),73(g),74(g),75(g) 7. CR ( 1) P 1 2.00000 -76.62689 8. CR ( 2) P 1 1.99949 -6.88263 9. CR ( 3) P 1 1.99993 -4.73880 10. CR ( 4) P 1 1.99993 -4.73880 11. CR ( 5) P 1 1.99993 -4.73880 12. CR ( 1) P 2 2.00000 -76.62689 13. CR ( 2) P 2 1.99949 -6.88263 14. CR ( 3) P 2 1.99993 -4.73880 15. CR ( 4) P 2 1.99993 -4.73880 16. CR ( 5) P 2 1.99993 -4.73880 17. CR ( 1) P 3 2.00000 -76.62689 18. CR ( 2) P 3 1.99949 -6.88263 19. CR ( 3) P 3 1.99993 -4.73880 20. CR ( 4) P 3 1.99993 -4.73880 21. CR ( 5) P 3 1.99993 -4.73880 22. CR ( 1) P 4 2.00000 -76.62689 23. CR ( 2) P 4 1.99949 -6.88263 24. CR ( 3) P 4 1.99993 -4.73880 25. CR ( 4) P 4 1.99993 -4.73880 26. CR ( 5) P 4 1.99993 -4.73880 27. LP ( 1) P 1 1.99445 -0.58802 28. LP ( 1) P 2 1.99445 -0.58802 29. LP ( 1) P 3 1.99445 -0.58802 30. LP ( 1) P 4 1.99445 -0.58802 31. RY*( 1) P 1 0.01017 0.39487 32. RY*( 2) P 1 0.00380 0.58788 33. RY*( 3) P 1 0.00380 0.58788 34. RY*( 4) P 1 0.00097 0.52706 35. RY*( 5) P 1 0.00055 0.63858 36. RY*( 6) P 1 0.00055 0.63858 37. RY*( 7) P 1 0.00004 0.69974 38. RY*( 8) P 1 0.00002 0.54859 39. RY*( 9) P 1 0.00002 0.54859 40. RY*( 10) P 1 0.00000 3.35502 41. RY*( 1) P 2 0.01017 0.39487 42. RY*( 2) P 2 0.00380 0.58788 43. RY*( 3) P 2 0.00380 0.58788 44. RY*( 4) P 2 0.00097 0.52706 45. RY*( 5) P 2 0.00055 0.63858 46. RY*( 6) P 2 0.00055 0.63858 47. RY*( 7) P 2 0.00004 0.69974 48. RY*( 8) P 2 0.00002 0.54859 49. RY*( 9) P 2 0.00002 0.54859 50. RY*( 10) P 2 0.00000 3.35502 51. RY*( 1) P 3 0.01017 0.39487 52. RY*( 2) P 3 0.00380 0.58788 53. RY*( 3) P 3 0.00380 0.58788 54. RY*( 4) P 3 0.00097 0.52706 55. RY*( 5) P 3 0.00055 0.63858 56. RY*( 6) P 3 0.00055 0.63858 57. RY*( 7) P 3 0.00004 0.69974 58. RY*( 8) P 3 0.00002 0.54859 59. RY*( 9) P 3 0.00002 0.54859 60. RY*( 10) P 3 0.00000 3.35502 61. RY*( 1) P 4 0.01017 0.39487 62. RY*( 2) P 4 0.00380 0.58788 63. RY*( 3) P 4 0.00380 0.58788 64. RY*( 4) P 4 0.00097 0.52706 65. RY*( 5) P 4 0.00055 0.63858 66. RY*( 6) P 4 0.00055 0.63858 67. RY*( 7) P 4 0.00004 0.69974 68. RY*( 8) P 4 0.00002 0.54859 69. RY*( 9) P 4 0.00002 0.54859 70. RY*( 10) P 4 0.00000 3.35502 71. BD*( 1) P 1 - P 2 0.00607 0.03218 72. BD*( 1) P 1 - P 3 0.00607 0.03218 73. BD*( 1) P 1 - P 4 0.00607 0.03218 74. BD*( 1) P 2 - P 3 0.00607 0.03218 75. BD*( 1) P 2 - P 4 0.00607 0.03218 76. BD*( 1) P 3 - P 4 0.00607 0.03218 ------------------------------- Total Lewis 59.88390 ( 99.8065%) Valence non-Lewis 0.03645 ( 0.0607%) Rydberg non-Lewis 0.07965 ( 0.1328%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKLB-L4-002|FOpt|RB3LYP|6-31G(d,p)|P4|SCM4918|15 -Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=(full,nbo)||p4 optimisation||0,1|P,0.0000000009,0.000 0000002,1.3580634448|P,0.,-1.2803944925,-0.4526878115|P,1.1088541569,0 .6401972464,-0.4526878124|P,-1.1088541578,0.6401972459,-0.452687811||V ersion=EM64W-G09RevD.01|State=1-A1|HF=-1365.4418288|RMSD=1.352e-009|RM SF=2.517e-005|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [4C3( P1)]||@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 01:30:50 2019. 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: "H:\Documents\Molecular modeling 2\scm4918_p4_optf_pop.chk" --------------- p4 optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.0000000009,0.0000000002,1.3580634448 P,0,0.,-1.2803944925,-0.4526878115 P,0,1.1088541569,0.6401972464,-0.4526878124 P,0,-1.1088541578,0.6401972459,-0.452687811 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2177 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2177 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2177 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.2177 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.2177 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.2177 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 70.5288 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 1.358063 2 15 0 0.000000 -1.280394 -0.452688 3 15 0 1.108854 0.640197 -0.452688 4 15 0 -1.108854 0.640197 -0.452688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.217708 0.000000 3 P 2.217708 2.217708 0.000000 4 P 2.217708 2.217708 2.217708 0.000000 Stoichiometry P4 Framework group TD[4C3(P)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.784078 0.784078 0.784078 2 15 0 -0.784078 -0.784078 0.784078 3 15 0 0.784078 -0.784078 -0.784078 4 15 0 -0.784078 0.784078 -0.784078 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3175263 3.3175263 3.3175263 Standard basis: 6-31G(d,p) (6D, 7F) There are 19 symmetry adapted cartesian basis functions of A symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted cartesian basis functions of B3 symmetry. There are 19 symmetry adapted basis functions of A symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of B3 symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 322.1294824324 Hartrees. NAtoms= 4 NActive= 4 NUniq= 1 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= 76 RedAO= T EigKep= 5.01D-03 NBF= 19 19 19 19 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 19 19 19 19 Initial guess from the checkpoint file: "H:\Documents\Molecular modeling 2\scm4918_p4_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 (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) Virtual (T1) (T1) (T1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=5398900. 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) = -1365.44182877 A.U. after 1 cycles NFock= 1 Conv=0.18D-09 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 76 NOA= 30 NOB= 30 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=5363874. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.30D-14 1.67D-08 XBig12= 1.60D+02 6.49D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.30D-14 1.67D-08 XBig12= 5.63D+01 2.17D+00. 6 vectors produced by pass 2 Test12= 2.30D-14 1.67D-08 XBig12= 2.12D+00 3.83D-01. 6 vectors produced by pass 3 Test12= 2.30D-14 1.67D-08 XBig12= 3.88D-02 8.28D-02. 6 vectors produced by pass 4 Test12= 2.30D-14 1.67D-08 XBig12= 3.29D-03 1.89D-02. 6 vectors produced by pass 5 Test12= 2.30D-14 1.67D-08 XBig12= 2.89D-05 1.77D-03. 6 vectors produced by pass 6 Test12= 2.30D-14 1.67D-08 XBig12= 1.99D-07 1.38D-04. 5 vectors produced by pass 7 Test12= 2.30D-14 1.67D-08 XBig12= 9.48D-10 8.00D-06. 3 vectors produced by pass 8 Test12= 2.30D-14 1.67D-08 XBig12= 3.01D-12 3.77D-07. 3 vectors produced by pass 9 Test12= 2.30D-14 1.67D-08 XBig12= 1.23D-14 3.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 53 with 6 vectors. Isotropic polarizability for W= 0.000000 81.11 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 (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) Virtual (T1) (T1) (T1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.10799 -77.10799 -77.10799 -77.10797 -6.58090 Alpha occ. eigenvalues -- -6.58081 -6.58081 -6.58081 -4.74231 -4.74188 Alpha occ. eigenvalues -- -4.74188 -4.74188 -4.74058 -4.74058 -4.74054 Alpha occ. eigenvalues -- -4.74054 -4.74054 -4.74045 -4.74045 -4.74045 Alpha occ. eigenvalues -- -0.81539 -0.54741 -0.54741 -0.54741 -0.35088 Alpha occ. eigenvalues -- -0.30066 -0.30066 -0.30066 -0.27209 -0.27209 Alpha virt. eigenvalues -- -0.03764 -0.03764 -0.03764 -0.02559 -0.02559 Alpha virt. eigenvalues -- -0.02559 0.19718 0.23542 0.26367 0.26367 Alpha virt. eigenvalues -- 0.26367 0.26502 0.26502 0.30725 0.30725 Alpha virt. eigenvalues -- 0.30725 0.38548 0.38548 0.38548 0.43973 Alpha virt. eigenvalues -- 0.43973 0.43973 0.52766 0.52766 0.52766 Alpha virt. eigenvalues -- 0.54643 0.54643 0.71585 0.71585 0.71585 Alpha virt. eigenvalues -- 0.73744 0.73744 0.73744 0.77440 0.81517 Alpha virt. eigenvalues -- 0.81517 1.05654 1.05654 1.05654 1.08524 Alpha virt. eigenvalues -- 1.08524 1.08524 3.25720 3.42197 3.42197 Alpha virt. eigenvalues -- 3.42197 Molecular Orbital Coefficients: 1 2 3 4 5 (T2)--O (T2)--O (T2)--O (A1)--O (A1)--O Eigenvalues -- -77.10799 -77.10799 -77.10799 -77.10797 -6.58090 1 1 P 1S 0.49812 0.49812 0.49812 0.49813 -0.13704 2 2S 0.00707 0.00707 0.00707 0.00707 0.51172 3 2PX -0.00005 -0.00003 -0.00003 -0.00003 -0.00239 4 2PY -0.00003 -0.00003 -0.00005 -0.00003 -0.00239 5 2PZ -0.00003 -0.00005 -0.00003 -0.00003 -0.00239 6 3S -0.01362 -0.01362 -0.01362 -0.01339 0.04052 7 3PX 0.00022 0.00007 0.00007 -0.00004 -0.00033 8 3PY 0.00007 0.00007 0.00022 -0.00004 -0.00033 9 3PZ 0.00007 0.00022 0.00007 -0.00004 -0.00033 10 4S 0.00316 0.00316 0.00316 0.00163 -0.00672 11 4PX -0.00066 -0.00024 -0.00024 -0.00007 0.00073 12 4PY -0.00024 -0.00024 -0.00066 -0.00007 0.00073 13 4PZ -0.00024 -0.00066 -0.00024 -0.00007 0.00073 14 5XX 0.00458 0.00466 0.00466 0.00473 -0.01012 15 5YY 0.00466 0.00466 0.00458 0.00473 -0.01012 16 5ZZ 0.00466 0.00458 0.00466 0.00473 -0.01012 17 5XY -0.00004 0.00003 -0.00004 0.00004 -0.00024 18 5XZ -0.00004 -0.00004 0.00003 0.00004 -0.00024 19 5YZ 0.00003 -0.00004 -0.00004 0.00004 -0.00024 20 2 P 1S -0.49812 0.49812 -0.49812 0.49813 -0.13704 21 2S -0.00707 0.00707 -0.00707 0.00707 0.51172 22 2PX -0.00005 0.00003 -0.00003 0.00003 0.00239 23 2PY -0.00003 0.00003 -0.00005 0.00003 0.00239 24 2PZ 0.00003 -0.00005 0.00003 -0.00003 -0.00239 25 3S 0.01362 -0.01362 0.01362 -0.01339 0.04052 26 3PX 0.00022 -0.00007 0.00007 0.00004 0.00033 27 3PY 0.00007 -0.00007 0.00022 0.00004 0.00033 28 3PZ -0.00007 0.00022 -0.00007 -0.00004 -0.00033 29 4S -0.00316 0.00316 -0.00316 0.00163 -0.00672 30 4PX -0.00066 0.00024 -0.00024 0.00007 -0.00073 31 4PY -0.00024 0.00024 -0.00066 0.00007 -0.00073 32 4PZ 0.00024 -0.00066 0.00024 -0.00007 0.00073 33 5XX -0.00458 0.00466 -0.00466 0.00473 -0.01012 34 5YY -0.00466 0.00466 -0.00458 0.00473 -0.01012 35 5ZZ -0.00466 0.00458 -0.00466 0.00473 -0.01012 36 5XY 0.00004 0.00003 0.00004 0.00004 -0.00024 37 5XZ -0.00004 0.00004 0.00003 -0.00004 0.00024 38 5YZ 0.00003 0.00004 -0.00004 -0.00004 0.00024 39 3 P 1S 0.49812 -0.49812 -0.49812 0.49813 -0.13704 40 2S 0.00707 -0.00707 -0.00707 0.00707 0.51172 41 2PX -0.00005 0.00003 0.00003 -0.00003 -0.00239 42 2PY 0.00003 -0.00003 -0.00005 0.00003 0.00239 43 2PZ 0.00003 -0.00005 -0.00003 0.00003 0.00239 44 3S -0.01362 0.01362 0.01362 -0.01339 0.04052 45 3PX 0.00022 -0.00007 -0.00007 -0.00004 -0.00033 46 3PY -0.00007 0.00007 0.00022 0.00004 0.00033 47 3PZ -0.00007 0.00022 0.00007 0.00004 0.00033 48 4S 0.00316 -0.00316 -0.00316 0.00163 -0.00672 49 4PX -0.00066 0.00024 0.00024 -0.00007 0.00073 50 4PY 0.00024 -0.00024 -0.00066 0.00007 -0.00073 51 4PZ 0.00024 -0.00066 -0.00024 0.00007 -0.00073 52 5XX 0.00458 -0.00466 -0.00466 0.00473 -0.01012 53 5YY 0.00466 -0.00466 -0.00458 0.00473 -0.01012 54 5ZZ 0.00466 -0.00458 -0.00466 0.00473 -0.01012 55 5XY 0.00004 0.00003 -0.00004 -0.00004 0.00024 56 5XZ 0.00004 -0.00004 0.00003 -0.00004 0.00024 57 5YZ 0.00003 0.00004 0.00004 0.00004 -0.00024 58 4 P 1S -0.49812 -0.49812 0.49812 0.49813 -0.13704 59 2S -0.00707 -0.00707 0.00707 0.00707 0.51172 60 2PX -0.00005 -0.00003 0.00003 0.00003 0.00239 61 2PY 0.00003 0.00003 -0.00005 -0.00003 -0.00239 62 2PZ -0.00003 -0.00005 0.00003 0.00003 0.00239 63 3S 0.01362 0.01362 -0.01362 -0.01339 0.04052 64 3PX 0.00022 0.00007 -0.00007 0.00004 0.00033 65 3PY -0.00007 -0.00007 0.00022 -0.00004 -0.00033 66 3PZ 0.00007 0.00022 -0.00007 0.00004 0.00033 67 4S -0.00316 -0.00316 0.00316 0.00163 -0.00672 68 4PX -0.00066 -0.00024 0.00024 0.00007 -0.00073 69 4PY 0.00024 0.00024 -0.00066 -0.00007 0.00073 70 4PZ -0.00024 -0.00066 0.00024 0.00007 -0.00073 71 5XX -0.00458 -0.00466 0.00466 0.00473 -0.01012 72 5YY -0.00466 -0.00466 0.00458 0.00473 -0.01012 73 5ZZ -0.00466 -0.00458 0.00466 0.00473 -0.01012 74 5XY -0.00004 0.00003 0.00004 -0.00004 0.00024 75 5XZ 0.00004 0.00004 0.00003 0.00004 -0.00024 76 5YZ 0.00003 -0.00004 0.00004 -0.00004 0.00024 6 7 8 9 10 (T2)--O (T2)--O (T2)--O (A1)--O (T2)--O Eigenvalues -- -6.58081 -6.58081 -6.58081 -4.74231 -4.74188 1 1 P 1S -0.13703 -0.13703 -0.13703 -0.00128 -0.00119 2 2S 0.51177 0.51177 0.51177 0.00463 0.00470 3 2PX -0.00233 -0.00233 -0.00224 0.28630 0.24555 4 2PY -0.00224 -0.00233 -0.00233 0.28630 0.30450 5 2PZ -0.00233 -0.00224 -0.00233 0.28630 0.30450 6 3S 0.04062 0.04062 0.04062 -0.00364 -0.00008 7 3PX -0.00064 -0.00064 -0.00107 0.00792 0.00840 8 3PY -0.00107 -0.00064 -0.00064 0.00792 0.00897 9 3PZ -0.00064 -0.00107 -0.00064 0.00792 0.00897 10 4S -0.01555 -0.01555 -0.01555 -0.00035 -0.00065 11 4PX 0.00168 0.00168 0.00414 -0.00265 -0.00183 12 4PY 0.00414 0.00168 0.00168 -0.00265 -0.00237 13 4PZ 0.00168 0.00414 0.00168 -0.00265 -0.00237 14 5XX -0.00956 -0.00956 -0.00918 0.00102 -0.00077 15 5YY -0.00918 -0.00956 -0.00956 0.00102 0.00017 16 5ZZ -0.00956 -0.00918 -0.00956 0.00102 0.00017 17 5XY 0.00025 -0.00011 0.00025 0.00014 -0.00103 18 5XZ -0.00011 0.00025 0.00025 0.00014 -0.00103 19 5YZ 0.00025 0.00025 -0.00011 0.00014 0.00003 20 2 P 1S 0.13703 -0.13703 0.13703 -0.00128 0.00119 21 2S -0.51177 0.51177 -0.51177 0.00463 -0.00470 22 2PX -0.00233 0.00233 -0.00224 -0.28630 0.24555 23 2PY -0.00224 0.00233 -0.00233 -0.28630 0.30450 24 2PZ 0.00233 -0.00224 0.00233 0.28630 -0.30450 25 3S -0.04062 0.04062 -0.04062 -0.00364 0.00008 26 3PX -0.00064 0.00064 -0.00107 -0.00792 0.00840 27 3PY -0.00107 0.00064 -0.00064 -0.00792 0.00897 28 3PZ 0.00064 -0.00107 0.00064 0.00792 -0.00897 29 4S 0.01555 -0.01555 0.01555 -0.00035 0.00065 30 4PX 0.00168 -0.00168 0.00414 0.00265 -0.00183 31 4PY 0.00414 -0.00168 0.00168 0.00265 -0.00237 32 4PZ -0.00168 0.00414 -0.00168 -0.00265 0.00237 33 5XX 0.00956 -0.00956 0.00918 0.00102 0.00077 34 5YY 0.00918 -0.00956 0.00956 0.00102 -0.00017 35 5ZZ 0.00956 -0.00918 0.00956 0.00102 -0.00017 36 5XY -0.00025 -0.00011 -0.00025 0.00014 0.00103 37 5XZ -0.00011 -0.00025 0.00025 -0.00014 -0.00103 38 5YZ 0.00025 -0.00025 -0.00011 -0.00014 0.00003 39 3 P 1S 0.13703 0.13703 -0.13703 -0.00128 -0.00119 40 2S -0.51177 -0.51177 0.51177 0.00463 0.00470 41 2PX 0.00233 0.00233 -0.00224 0.28630 0.24555 42 2PY -0.00224 -0.00233 0.00233 -0.28630 -0.30450 43 2PZ -0.00233 -0.00224 0.00233 -0.28630 -0.30450 44 3S -0.04062 -0.04062 0.04062 -0.00364 -0.00008 45 3PX 0.00064 0.00064 -0.00107 0.00792 0.00840 46 3PY -0.00107 -0.00064 0.00064 -0.00792 -0.00897 47 3PZ -0.00064 -0.00107 0.00064 -0.00792 -0.00897 48 4S 0.01555 0.01555 -0.01555 -0.00035 -0.00065 49 4PX -0.00168 -0.00168 0.00414 -0.00265 -0.00183 50 4PY 0.00414 0.00168 -0.00168 0.00265 0.00237 51 4PZ 0.00168 0.00414 -0.00168 0.00265 0.00237 52 5XX 0.00956 0.00956 -0.00918 0.00102 -0.00077 53 5YY 0.00918 0.00956 -0.00956 0.00102 0.00017 54 5ZZ 0.00956 0.00918 -0.00956 0.00102 0.00017 55 5XY 0.00025 -0.00011 -0.00025 -0.00014 0.00103 56 5XZ -0.00011 0.00025 -0.00025 -0.00014 0.00103 57 5YZ -0.00025 -0.00025 -0.00011 0.00014 0.00003 58 4 P 1S -0.13703 0.13703 0.13703 -0.00128 0.00119 59 2S 0.51177 -0.51177 -0.51177 0.00463 -0.00470 60 2PX 0.00233 -0.00233 -0.00224 -0.28630 0.24555 61 2PY -0.00224 0.00233 0.00233 0.28630 -0.30450 62 2PZ 0.00233 -0.00224 -0.00233 -0.28630 0.30450 63 3S 0.04062 -0.04062 -0.04062 -0.00364 0.00008 64 3PX 0.00064 -0.00064 -0.00107 -0.00792 0.00840 65 3PY -0.00107 0.00064 0.00064 0.00792 -0.00897 66 3PZ 0.00064 -0.00107 -0.00064 -0.00792 0.00897 67 4S -0.01555 0.01555 0.01555 -0.00035 0.00065 68 4PX -0.00168 0.00168 0.00414 0.00265 -0.00183 69 4PY 0.00414 -0.00168 -0.00168 -0.00265 0.00237 70 4PZ -0.00168 0.00414 0.00168 0.00265 -0.00237 71 5XX -0.00956 0.00956 0.00918 0.00102 0.00077 72 5YY -0.00918 0.00956 0.00956 0.00102 -0.00017 73 5ZZ -0.00956 0.00918 0.00956 0.00102 -0.00017 74 5XY -0.00025 -0.00011 0.00025 -0.00014 -0.00103 75 5XZ -0.00011 -0.00025 -0.00025 0.00014 0.00103 76 5YZ -0.00025 0.00025 -0.00011 -0.00014 0.00003 11 12 13 14 15 (T2)--O (T2)--O (E)--O (E)--O (T2)--O Eigenvalues -- -4.74188 -4.74188 -4.74058 -4.74058 -4.74054 1 1 P 1S -0.00119 -0.00119 0.00000 0.00000 -0.00009 2 2S 0.00470 0.00470 0.00000 0.00000 0.00062 3 2PX 0.30450 0.30450 -0.29759 -0.27472 0.43074 4 2PY 0.24555 0.30450 0.38671 -0.12036 -0.17387 5 2PZ 0.30450 0.24555 -0.08912 0.39509 -0.17387 6 3S -0.00008 -0.00008 0.00000 0.00000 0.00150 7 3PX 0.00897 0.00897 -0.00823 -0.00759 0.01269 8 3PY 0.00840 0.00897 0.01069 -0.00333 -0.00457 9 3PZ 0.00897 0.00840 -0.00246 0.01092 -0.00457 10 4S -0.00065 -0.00065 0.00000 0.00000 -0.00328 11 4PX -0.00237 -0.00237 0.00252 0.00232 -0.00116 12 4PY -0.00183 -0.00237 -0.00327 0.00102 0.00240 13 4PZ -0.00237 -0.00183 0.00075 -0.00334 0.00240 14 5XX 0.00017 0.00017 0.00017 0.00016 -0.00062 15 5YY -0.00077 0.00017 -0.00022 0.00007 -0.00016 16 5ZZ 0.00017 -0.00077 0.00005 -0.00022 -0.00016 17 5XY -0.00103 0.00003 0.00003 -0.00013 -0.00050 18 5XZ 0.00003 -0.00103 -0.00013 0.00004 -0.00050 19 5YZ -0.00103 -0.00103 0.00010 0.00009 0.00001 20 2 P 1S 0.00119 -0.00119 0.00000 0.00000 0.00009 21 2S -0.00470 0.00470 0.00000 0.00000 -0.00062 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-0.39509 -0.17387 63 3S -0.00008 0.00008 0.00000 0.00000 -0.00150 64 3PX -0.00897 0.00897 0.00823 0.00759 0.01269 65 3PY 0.00840 -0.00897 0.01069 -0.00333 0.00457 66 3PZ -0.00897 0.00840 0.00246 -0.01092 -0.00457 67 4S -0.00065 0.00065 0.00000 0.00000 0.00328 68 4PX 0.00237 -0.00237 -0.00252 -0.00232 -0.00116 69 4PY -0.00183 0.00237 -0.00327 0.00102 -0.00240 70 4PZ 0.00237 -0.00183 -0.00075 0.00334 0.00240 71 5XX 0.00017 -0.00017 0.00017 0.00016 0.00062 72 5YY -0.00077 -0.00017 -0.00022 0.00007 0.00016 73 5ZZ 0.00017 0.00077 0.00005 -0.00022 0.00016 74 5XY 0.00103 0.00003 -0.00003 0.00013 -0.00050 75 5XZ 0.00003 0.00103 -0.00013 0.00004 0.00050 76 5YZ 0.00103 -0.00103 -0.00010 -0.00009 0.00001 16 17 18 19 20 (T2)--O (T2)--O (T1)--O (T1)--O (T1)--O Eigenvalues -- -4.74054 -4.74054 -4.74045 -4.74045 -4.74045 1 1 P 1S -0.00009 -0.00009 0.00000 0.00000 0.00000 2 2S 0.00062 0.00062 0.00000 0.00000 0.00000 3 2PX -0.17387 -0.17387 0.00000 0.35062 0.35062 4 2PY 0.43074 -0.17387 0.35062 0.00000 -0.35062 5 2PZ -0.17387 0.43074 -0.35062 -0.35062 0.00000 6 3S 0.00150 0.00150 0.00000 0.00000 0.00000 7 3PX -0.00457 -0.00457 0.00000 0.01056 0.01056 8 3PY 0.01269 -0.00457 0.01056 0.00000 -0.01056 9 3PZ -0.00457 0.01269 -0.01056 -0.01056 0.00000 10 4S -0.00328 -0.00328 0.00000 0.00000 0.00000 11 4PX 0.00240 0.00240 0.00000 -0.00447 -0.00447 12 4PY -0.00116 0.00240 -0.00447 0.00000 0.00447 13 4PZ 0.00240 -0.00116 0.00447 0.00447 0.00000 14 5XX -0.00016 -0.00016 0.00000 -0.00064 -0.00064 15 5YY -0.00062 -0.00016 -0.00064 0.00000 0.00064 16 5ZZ -0.00016 -0.00062 0.00064 0.00064 0.00000 17 5XY -0.00050 0.00001 -0.00057 -0.00057 0.00000 18 5XZ 0.00001 -0.00050 0.00057 0.00000 -0.00057 19 5YZ -0.00050 -0.00050 0.00000 0.00057 0.00057 20 2 P 1S 0.00009 -0.00009 0.00000 0.00000 0.00000 21 2S -0.00062 0.00062 0.00000 0.00000 0.00000 22 2PX -0.17387 0.17387 0.00000 0.35062 -0.35062 23 2PY 0.43074 0.17387 0.35062 0.00000 0.35062 24 2PZ 0.17387 0.43074 0.35062 0.35062 0.00000 25 3S -0.00150 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-0.06380 0.09959 0.19001 9 3PZ -0.08367 0.09959 -0.06380 -0.06380 0.19001 10 4S 0.06493 0.22547 0.22547 0.22547 0.19140 11 4PX 0.00054 -0.02177 -0.01028 -0.02177 0.04527 12 4PY 0.00054 -0.02177 -0.02177 -0.01028 0.04527 13 4PZ 0.00054 -0.01028 -0.02177 -0.02177 0.04527 14 5XX 0.00356 0.01169 -0.02731 0.01169 -0.01175 15 5YY 0.00356 0.01169 0.01169 -0.02731 -0.01175 16 5ZZ 0.00356 -0.02731 0.01169 0.01169 -0.01175 17 5XY 0.01795 0.02151 -0.00898 -0.00898 -0.03162 18 5XZ 0.01795 -0.00898 -0.00898 0.02151 -0.03162 19 5YZ 0.01795 -0.00898 0.02151 -0.00898 -0.03162 20 2 P 1S 0.03244 0.03504 -0.03504 -0.03504 0.01511 21 2S -0.14577 -0.16253 0.16253 0.16253 -0.08015 22 2PX -0.03637 -0.02435 -0.04248 0.02435 0.06997 23 2PY -0.03637 -0.02435 0.02435 -0.04248 0.06997 24 2PZ 0.03637 -0.04248 -0.02435 -0.02435 -0.06997 25 3S 0.29236 0.33189 -0.33189 -0.33189 0.13007 26 3PX 0.08367 0.06380 0.09959 -0.06380 -0.19001 27 3PY 0.08367 0.06380 -0.06380 0.09959 -0.19001 28 3PZ -0.08367 0.09959 0.06380 0.06380 0.19001 29 4S 0.06493 0.22547 -0.22547 -0.22547 0.19140 30 4PX -0.00054 0.02177 -0.01028 -0.02177 -0.04527 31 4PY -0.00054 0.02177 -0.02177 -0.01028 -0.04527 32 4PZ 0.00054 -0.01028 0.02177 0.02177 0.04527 33 5XX 0.00356 0.01169 0.02731 -0.01169 -0.01175 34 5YY 0.00356 0.01169 -0.01169 0.02731 -0.01175 35 5ZZ 0.00356 -0.02731 -0.01169 -0.01169 -0.01175 36 5XY 0.01795 0.02151 0.00898 0.00898 -0.03162 37 5XZ -0.01795 0.00898 -0.00898 0.02151 0.03162 38 5YZ -0.01795 0.00898 0.02151 -0.00898 0.03162 39 3 P 1S 0.03244 -0.03504 0.03504 -0.03504 0.01511 40 2S -0.14577 0.16253 -0.16253 0.16253 -0.08015 41 2PX 0.03637 -0.02435 -0.04248 -0.02435 -0.06997 42 2PY -0.03637 0.02435 -0.02435 -0.04248 0.06997 43 2PZ -0.03637 -0.04248 -0.02435 0.02435 0.06997 44 3S 0.29236 -0.33189 0.33189 -0.33189 0.13007 45 3PX -0.08367 0.06380 0.09959 0.06380 0.19001 46 3PY 0.08367 -0.06380 0.06380 0.09959 -0.19001 47 3PZ 0.08367 0.09959 0.06380 -0.06380 -0.19001 48 4S 0.06493 -0.22547 0.22547 -0.22547 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-0.00053 0.00747 74 5XY 0.00000 0.00000 0.00000 0.00700 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00700 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 76 5YZ 0.00700 Gross orbital populations: 1 1 1 P 1S 1.99861 2 2S 1.99113 3 2PX 1.98864 4 2PY 1.98864 5 2PZ 1.98864 6 3S 1.35229 7 3PX 0.75456 8 3PY 0.75456 9 3PZ 0.75456 10 4S 0.66249 11 4PX 0.23627 12 4PY 0.23627 13 4PZ 0.23627 14 5XX -0.00169 15 5YY -0.00169 16 5ZZ -0.00169 17 5XY 0.02071 18 5XZ 0.02071 19 5YZ 0.02071 20 2 P 1S 1.99861 21 2S 1.99113 22 2PX 1.98864 23 2PY 1.98864 24 2PZ 1.98864 25 3S 1.35229 26 3PX 0.75456 27 3PY 0.75456 28 3PZ 0.75456 29 4S 0.66249 30 4PX 0.23627 31 4PY 0.23627 32 4PZ 0.23627 33 5XX -0.00169 34 5YY -0.00169 35 5ZZ -0.00169 36 5XY 0.02071 37 5XZ 0.02071 38 5YZ 0.02071 39 3 P 1S 1.99861 40 2S 1.99113 41 2PX 1.98864 42 2PY 1.98864 43 2PZ 1.98864 44 3S 1.35229 45 3PX 0.75456 46 3PY 0.75456 47 3PZ 0.75456 48 4S 0.66249 49 4PX 0.23627 50 4PY 0.23627 51 4PZ 0.23627 52 5XX -0.00169 53 5YY -0.00169 54 5ZZ -0.00169 55 5XY 0.02071 56 5XZ 0.02071 57 5YZ 0.02071 58 4 P 1S 1.99861 59 2S 1.99113 60 2PX 1.98864 61 2PY 1.98864 62 2PZ 1.98864 63 3S 1.35229 64 3PX 0.75456 65 3PY 0.75456 66 3PZ 0.75456 67 4S 0.66249 68 4PX 0.23627 69 4PY 0.23627 70 4PZ 0.23627 71 5XX -0.00169 72 5YY -0.00169 73 5ZZ -0.00169 74 5XY 0.02071 75 5XZ 0.02071 76 5YZ 0.02071 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.692229 0.102590 0.102590 0.102590 2 P 0.102590 14.692229 0.102590 0.102590 3 P 0.102590 0.102590 14.692229 0.102590 4 P 0.102590 0.102590 0.102590 14.692229 Mulliken charges: 1 1 P 0.000000 2 P 0.000000 3 P 0.000000 4 P 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 2 P 0.000000 3 P 0.000000 4 P 0.000000 APT charges: 1 1 P 0.000000 2 P 0.000000 3 P 0.000000 4 P 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 2 P 0.000000 3 P 0.000000 4 P 0.000000 Electronic spatial extent (au): = 510.4037 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= -51.6623 YY= -51.6623 ZZ= -51.6623 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -2.4335 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -266.5519 YYYY= -266.5519 ZZZZ= -266.5519 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -88.5545 XXZZ= -88.5545 YYZZ= -88.5545 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.221294824324D+02 E-N=-3.890989629215D+03 KE= 1.360979997877D+03 Symmetry A KE= 3.442413723535D+02 Symmetry B1 KE= 3.389128751745D+02 Symmetry B2 KE= 3.389128751745D+02 Symmetry B3 KE= 3.389128751745D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (T2)--O -77.107993 106.044254 2 (T2)--O -77.107993 106.044254 3 (T2)--O -77.107993 106.044254 4 (A1)--O -77.107970 106.047392 5 (A1)--O -6.580901 15.681108 6 (T2)--O -6.580806 15.678303 7 (T2)--O -6.580806 15.678303 8 (T2)--O -6.580806 15.678303 9 (A1)--O -4.742306 14.707977 10 (T2)--O -4.741883 14.702827 11 (T2)--O -4.741883 14.702827 12 (T2)--O -4.741883 14.702827 13 (E)--O -4.740581 14.716638 14 (E)--O -4.740581 14.716638 15 (T2)--O -4.740544 14.714493 16 (T2)--O -4.740544 14.714493 17 (T2)--O -4.740544 14.714493 18 (T1)--O -4.740449 14.709011 19 (T1)--O -4.740449 14.709011 20 (T1)--O -4.740449 14.709011 21 (A1)--O -0.815395 1.667794 22 (T2)--O -0.547407 1.972613 23 (T2)--O -0.547407 1.972613 24 (T2)--O -0.547407 1.972613 25 (A1)--O -0.350885 1.582383 26 (T2)--O -0.300663 1.634937 27 (T2)--O -0.300663 1.634937 28 (T2)--O -0.300663 1.634937 29 (E)--O -0.272091 1.500378 30 (E)--O -0.272091 1.500378 31 (T1)--V -0.037642 1.602849 32 (T1)--V -0.037642 1.602849 33 (T1)--V -0.037642 1.602849 34 (T2)--V -0.025592 1.431361 35 (T2)--V -0.025592 1.431361 36 (T2)--V -0.025592 1.431361 37 (A1)--V 0.197185 1.009031 38 (A1)--V 0.235415 1.790948 39 (T2)--V 0.263670 1.506485 40 (T2)--V 0.263670 1.506485 41 (T2)--V 0.263670 1.506485 42 (E)--V 0.265021 1.469592 43 (E)--V 0.265021 1.469592 44 (T2)--V 0.307247 2.478422 45 (T2)--V 0.307247 2.478422 46 (T2)--V 0.307247 2.478422 47 (T1)--V 0.385482 2.089111 48 (T1)--V 0.385482 2.089111 49 (T1)--V 0.385482 2.089111 50 (T2)--V 0.439730 1.658464 51 (T2)--V 0.439730 1.658464 52 (T2)--V 0.439730 1.658464 53 (T2)--V 0.527661 2.026464 54 (T2)--V 0.527661 2.026464 55 (T2)--V 0.527661 2.026464 56 (E)--V 0.546431 2.001348 57 (E)--V 0.546431 2.001348 58 (T2)--V 0.715849 2.139801 59 (T2)--V 0.715849 2.139801 60 (T2)--V 0.715849 2.139801 61 (T1)--V 0.737437 2.032755 62 (T1)--V 0.737437 2.032755 63 (T1)--V 0.737437 2.032755 64 (A1)--V 0.774400 2.509131 65 (E)--V 0.815174 2.112145 66 (E)--V 0.815174 2.112145 67 (T1)--V 1.056544 2.506305 68 (T1)--V 1.056544 2.506305 69 (T1)--V 1.056544 2.506305 70 (T2)--V 1.085243 2.574994 71 (T2)--V 1.085243 2.574994 72 (T2)--V 1.085243 2.574994 73 (A1)--V 3.257199 10.945613 74 (T2)--V 3.421972 11.010361 75 (T2)--V 3.421972 11.010361 76 (T2)--V 3.421972 11.010361 Total kinetic energy from orbitals= 1.360979997877D+03 Exact polarizability: 81.108 0.000 81.108 0.000 0.000 81.108 Approx polarizability: 183.075 0.000 183.075 0.000 0.000 183.075 ******************************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: p4 optimisation Storage needed: 17752 in NPA, 23367 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.62688 2 P 1 S Cor( 2S) 1.99949 -6.88279 3 P 1 S Val( 3S) 1.78752 -0.64037 4 P 1 S Ryd( 4S) 0.00692 0.57877 5 P 1 S Ryd( 5S) 0.00002 3.37539 6 P 1 px Cor( 2p) 1.99993 -4.73882 7 P 1 px Val( 3p) 1.05306 -0.19057 8 P 1 px Ryd( 4p) 0.00159 0.32222 9 P 1 py Cor( 2p) 1.99993 -4.73882 10 P 1 py Val( 3p) 1.05306 -0.19057 11 P 1 py Ryd( 4p) 0.00159 0.32222 12 P 1 pz Cor( 2p) 1.99993 -4.73882 13 P 1 pz Val( 3p) 1.05306 -0.19057 14 P 1 pz Ryd( 4p) 0.00159 0.32222 15 P 1 dxy Ryd( 3d) 0.00962 0.73893 16 P 1 dxz Ryd( 3d) 0.00962 0.73893 17 P 1 dyz Ryd( 3d) 0.00962 0.73893 18 P 1 dx2y2 Ryd( 3d) 0.00671 0.70633 19 P 1 dz2 Ryd( 3d) 0.00671 0.70633 20 P 2 S Cor( 1S) 2.00000 -76.62688 21 P 2 S Cor( 2S) 1.99949 -6.88279 22 P 2 S Val( 3S) 1.78752 -0.64037 23 P 2 S Ryd( 4S) 0.00692 0.57877 24 P 2 S Ryd( 5S) 0.00002 3.37539 25 P 2 px Cor( 2p) 1.99993 -4.73882 26 P 2 px Val( 3p) 1.05306 -0.19057 27 P 2 px Ryd( 4p) 0.00159 0.32222 28 P 2 py Cor( 2p) 1.99993 -4.73882 29 P 2 py Val( 3p) 1.05306 -0.19057 30 P 2 py Ryd( 4p) 0.00159 0.32222 31 P 2 pz Cor( 2p) 1.99993 -4.73882 32 P 2 pz Val( 3p) 1.05306 -0.19057 33 P 2 pz Ryd( 4p) 0.00159 0.32222 34 P 2 dxy Ryd( 3d) 0.00962 0.73893 35 P 2 dxz Ryd( 3d) 0.00962 0.73893 36 P 2 dyz Ryd( 3d) 0.00962 0.73893 37 P 2 dx2y2 Ryd( 3d) 0.00671 0.70633 38 P 2 dz2 Ryd( 3d) 0.00671 0.70633 39 P 3 S Cor( 1S) 2.00000 -76.62688 40 P 3 S Cor( 2S) 1.99949 -6.88279 41 P 3 S Val( 3S) 1.78752 -0.64037 42 P 3 S Ryd( 4S) 0.00692 0.57877 43 P 3 S Ryd( 5S) 0.00002 3.37539 44 P 3 px Cor( 2p) 1.99993 -4.73882 45 P 3 px Val( 3p) 1.05306 -0.19057 46 P 3 px Ryd( 4p) 0.00159 0.32222 47 P 3 py Cor( 2p) 1.99993 -4.73882 48 P 3 py Val( 3p) 1.05306 -0.19057 49 P 3 py Ryd( 4p) 0.00159 0.32222 50 P 3 pz Cor( 2p) 1.99993 -4.73882 51 P 3 pz Val( 3p) 1.05306 -0.19057 52 P 3 pz Ryd( 4p) 0.00159 0.32222 53 P 3 dxy Ryd( 3d) 0.00962 0.73893 54 P 3 dxz Ryd( 3d) 0.00962 0.73893 55 P 3 dyz Ryd( 3d) 0.00962 0.73893 56 P 3 dx2y2 Ryd( 3d) 0.00671 0.70633 57 P 3 dz2 Ryd( 3d) 0.00671 0.70633 58 P 4 S Cor( 1S) 2.00000 -76.62688 59 P 4 S Cor( 2S) 1.99949 -6.88279 60 P 4 S Val( 3S) 1.78752 -0.64037 61 P 4 S Ryd( 4S) 0.00692 0.57877 62 P 4 S Ryd( 5S) 0.00002 3.37539 63 P 4 px Cor( 2p) 1.99993 -4.73882 64 P 4 px Val( 3p) 1.05306 -0.19057 65 P 4 px Ryd( 4p) 0.00159 0.32222 66 P 4 py Cor( 2p) 1.99993 -4.73882 67 P 4 py Val( 3p) 1.05306 -0.19057 68 P 4 py Ryd( 4p) 0.00159 0.32222 69 P 4 pz Cor( 2p) 1.99993 -4.73882 70 P 4 pz Val( 3p) 1.05306 -0.19057 71 P 4 pz Ryd( 4p) 0.00159 0.32222 72 P 4 dxy Ryd( 3d) 0.00962 0.73893 73 P 4 dxz Ryd( 3d) 0.00962 0.73893 74 P 4 dyz Ryd( 3d) 0.00962 0.73893 75 P 4 dx2y2 Ryd( 3d) 0.00671 0.70633 76 P 4 dz2 Ryd( 3d) 0.00671 0.70633 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00000 9.99929 4.94671 0.05400 15.00000 P 2 0.00000 9.99929 4.94671 0.05400 15.00000 P 3 0.00000 9.99929 4.94671 0.05400 15.00000 P 4 0.00000 9.99929 4.94671 0.05400 15.00000 ======================================================================= * Total * 0.00000 39.99715 19.78685 0.21599 60.00000 Natural Population -------------------------------------------------------- Core 39.99715 ( 99.9929% of 40) Valence 19.78685 ( 98.9343% of 20) Natural Minimal Basis 59.78401 ( 99.6400% of 60) Natural Rydberg Basis 0.21599 ( 0.3600% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) P 2 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) P 3 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) P 4 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) 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 59.88390 0.11610 20 6 0 4 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 39.99715 ( 99.993% of 40) Valence Lewis 19.88675 ( 99.434% of 20) ================== ============================ Total Lewis 59.88390 ( 99.806% of 60) ----------------------------------------------------- Valence non-Lewis 0.03645 ( 0.061% of 60) Rydberg non-Lewis 0.07965 ( 0.133% of 60) ================== ============================ Total non-Lewis 0.11610 ( 0.194% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98483) BD ( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 -0.0001 -0.6301 0.0035 -0.0001 -0.6301 0.0035 -0.0001 0.3648 0.0160 0.0816 0.0028 0.0028 0.0000 -0.0502 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 0.0001 0.6301 -0.0035 0.0001 0.6301 -0.0035 -0.0001 0.3648 0.0160 0.0816 -0.0028 -0.0028 0.0000 -0.0502 2. (1.98483) BD ( 1) P 1 - P 3 ( 50.00%) 0.7071* P 1 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 0.0001 -0.3648 -0.0160 0.0001 0.6301 -0.0035 0.0001 0.6301 -0.0035 -0.0028 -0.0028 -0.0816 0.0435 -0.0251 ( 50.00%) 0.7071* P 3 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 0.0001 -0.3648 -0.0160 -0.0001 -0.6301 0.0035 -0.0001 -0.6301 0.0035 0.0028 0.0028 -0.0816 0.0435 -0.0251 3. (1.98483) BD ( 1) P 1 - P 4 ( 50.00%) 0.7071* P 1 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 -0.0001 -0.6301 0.0035 -0.0001 0.3648 0.0160 -0.0001 -0.6301 0.0035 0.0028 0.0816 0.0028 0.0435 0.0251 ( 50.00%) 0.7071* P 4 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 0.0001 0.6301 -0.0035 -0.0001 0.3648 0.0160 0.0001 0.6301 -0.0035 -0.0028 0.0816 -0.0028 0.0435 0.0251 4. (1.98483) BD ( 1) P 2 - P 3 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 -0.0001 -0.6301 0.0035 -0.0001 0.3648 0.0160 0.0001 0.6301 -0.0035 -0.0028 0.0816 0.0028 -0.0435 -0.0251 ( 50.00%) 0.7071* P 3 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 0.0001 0.6301 -0.0035 -0.0001 0.3648 0.0160 -0.0001 -0.6301 0.0035 0.0028 0.0816 -0.0028 -0.0435 -0.0251 5. (1.98483) BD ( 1) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 0.0001 -0.3648 -0.0160 0.0001 0.6301 -0.0035 -0.0001 -0.6301 0.0035 0.0028 -0.0028 -0.0816 -0.0435 0.0251 ( 50.00%) 0.7071* P 4 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 0.0001 -0.3648 -0.0160 -0.0001 -0.6301 0.0035 0.0001 0.6301 -0.0035 -0.0028 0.0028 -0.0816 -0.0435 0.0251 6. (1.98483) BD ( 1) P 3 - P 4 ( 50.00%) 0.7071* P 3 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 -0.0001 -0.6301 0.0035 0.0001 0.6301 -0.0035 0.0001 -0.3648 -0.0160 -0.0816 -0.0028 0.0028 0.0000 -0.0502 ( 50.00%) 0.7071* P 4 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 0.0001 0.6301 -0.0035 -0.0001 -0.6301 0.0035 0.0001 -0.3648 -0.0160 -0.0816 0.0028 -0.0028 0.0000 -0.0502 7. (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 8. (1.99949) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99993) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99993) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99993) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) P 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99949) CR ( 2) P 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99993) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99993) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99993) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 1) P 3 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 18. (1.99949) CR ( 2) P 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99993) CR ( 3) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99993) CR ( 4) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99993) CR ( 5) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (2.00000) CR ( 1) P 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99949) CR ( 2) P 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99993) CR ( 3) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99993) CR ( 4) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99993) CR ( 5) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99445) LP ( 1) P 1 s( 81.22%)p 0.23( 18.75%)d 0.00( 0.04%) 0.0000 -0.0001 0.9011 0.0124 -0.0006 0.0001 0.2499 -0.0081 0.0001 0.2499 -0.0081 0.0001 0.2499 -0.0081 -0.0109 -0.0109 -0.0109 0.0000 0.0000 28. (1.99445) LP ( 1) P 2 s( 81.22%)p 0.23( 18.75%)d 0.00( 0.04%) 0.0000 -0.0001 0.9011 0.0124 -0.0006 -0.0001 -0.2499 0.0081 -0.0001 -0.2499 0.0081 0.0001 0.2499 -0.0081 -0.0109 0.0109 0.0109 0.0000 0.0000 29. (1.99445) LP ( 1) P 3 s( 81.22%)p 0.23( 18.75%)d 0.00( 0.04%) 0.0000 -0.0001 0.9011 0.0124 -0.0006 0.0001 0.2499 -0.0081 -0.0001 -0.2499 0.0081 -0.0001 -0.2499 0.0081 0.0109 0.0109 -0.0109 0.0000 0.0000 30. (1.99445) LP ( 1) P 4 s( 81.22%)p 0.23( 18.75%)d 0.00( 0.04%) 0.0000 -0.0001 0.9011 0.0124 -0.0006 -0.0001 -0.2499 0.0081 0.0001 0.2499 -0.0081 -0.0001 -0.2499 0.0081 0.0109 -0.0109 0.0109 0.0000 0.0000 31. (0.01017) RY*( 1) P 1 s( 31.47%)p 0.46( 14.36%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5604 0.0131 0.0000 -0.0479 0.2135 0.0000 -0.0479 0.2135 0.0000 -0.0479 0.2135 -0.4249 -0.4249 -0.4249 0.0000 0.0000 32. (0.00380) RY*( 2) P 1 s( 0.00%)p 1.00( 20.35%)d 3.92( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 -0.3151 0.0000 -0.0160 0.3219 0.0000 0.0003 -0.0069 0.0063 -0.2923 0.2860 0.7931 0.0149 33. (0.00380) RY*( 3) P 1 s( 0.00%)p 1.00( 20.35%)d 3.92( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 0.1899 0.0000 -0.0088 0.1779 0.0000 0.0182 -0.3678 0.3339 -0.1615 -0.1723 -0.0149 0.7931 34. (0.00097) RY*( 4) P 1 s( 50.80%)p 0.89( 45.00%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7033 0.1154 0.0000 -0.0207 -0.3867 0.0000 -0.0207 -0.3867 0.0000 -0.0207 -0.3867 0.1184 0.1184 0.1184 0.0000 0.0000 35. (0.00055) RY*( 5) P 1 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 -0.1083 0.0000 -0.0711 0.3262 0.0000 0.0475 -0.2179 -0.4722 0.7069 -0.2346 0.1669 0.1450 36. (0.00055) RY*( 6) P 1 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0684 0.3141 0.0000 0.0138 -0.0633 0.0000 0.0546 -0.2508 -0.5436 -0.1372 0.6807 -0.1450 0.1669 37. (0.00004) RY*( 7) P 1 s( 18.10%)p 2.27( 41.09%)d 2.26( 40.81%) 38. (0.00002) RY*( 8) P 1 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 39. (0.00002) RY*( 9) P 1 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 40. (0.00000) RY*(10) P 1 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 41. (0.01017) RY*( 1) P 2 s( 31.47%)p 0.46( 14.36%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5604 0.0131 0.0000 0.0479 -0.2135 0.0000 0.0479 -0.2135 0.0000 -0.0479 0.2135 -0.4249 0.4249 0.4249 0.0000 0.0000 42. (0.00380) RY*( 2) P 2 s( 0.00%)p 1.00( 20.35%)d 3.92( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 0.3151 0.0000 0.0160 -0.3219 0.0000 0.0003 -0.0069 0.0063 0.2923 -0.2860 0.7931 0.0149 43. (0.00380) RY*( 3) P 2 s( 0.00%)p 1.00( 20.35%)d 3.92( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 -0.1899 0.0000 0.0088 -0.1779 0.0000 0.0182 -0.3678 0.3339 0.1615 0.1723 -0.0149 0.7931 44. (0.00097) RY*( 4) P 2 s( 50.80%)p 0.89( 45.00%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7033 0.1154 0.0000 0.0207 0.3867 0.0000 0.0207 0.3867 0.0000 -0.0207 -0.3867 0.1184 -0.1184 -0.1184 0.0000 0.0000 45. (0.00055) RY*( 5) P 2 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 -0.1083 0.0000 -0.0711 0.3262 0.0000 -0.0475 0.2179 0.4722 0.7069 -0.2346 -0.1669 -0.1450 46. (0.00055) RY*( 6) P 2 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0684 0.3141 0.0000 0.0138 -0.0633 0.0000 -0.0546 0.2508 0.5436 -0.1372 0.6807 0.1450 -0.1669 47. (0.00004) RY*( 7) P 2 s( 18.10%)p 2.27( 41.09%)d 2.26( 40.81%) 48. (0.00002) RY*( 8) P 2 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 49. (0.00002) RY*( 9) P 2 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 50. (0.00000) RY*(10) P 2 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 51. (0.01017) RY*( 1) P 3 s( 31.47%)p 0.46( 14.36%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5604 0.0131 0.0000 -0.0479 0.2135 0.0000 0.0479 -0.2135 0.0000 0.0479 -0.2135 0.4249 0.4249 -0.4249 0.0000 0.0000 52. (0.00380) RY*( 2) P 3 s( 0.00%)p 1.00( 20.35%)d 3.92( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 -0.3151 0.0000 0.0160 -0.3219 0.0000 -0.0003 0.0069 -0.0063 0.2923 0.2860 0.7931 0.0149 53. (0.00380) RY*( 3) P 3 s( 0.00%)p 1.00( 20.35%)d 3.92( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 0.1899 0.0000 0.0088 -0.1779 0.0000 -0.0182 0.3678 -0.3339 0.1615 -0.1723 -0.0149 0.7931 54. (0.00097) RY*( 4) P 3 s( 50.80%)p 0.89( 45.00%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7033 0.1154 0.0000 -0.0207 -0.3867 0.0000 0.0207 0.3867 0.0000 0.0207 0.3867 -0.1184 -0.1184 0.1184 0.0000 0.0000 55. (0.00055) RY*( 5) P 3 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 0.1083 0.0000 -0.0711 0.3262 0.0000 0.0475 -0.2179 -0.4722 0.7069 0.2346 -0.1669 -0.1450 56. (0.00055) RY*( 6) P 3 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0684 0.3141 0.0000 -0.0138 0.0633 0.0000 -0.0546 0.2508 0.5436 0.1372 0.6807 -0.1450 0.1669 57. (0.00004) RY*( 7) P 3 s( 18.10%)p 2.27( 41.09%)d 2.26( 40.81%) 58. (0.00002) RY*( 8) P 3 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 59. (0.00002) RY*( 9) P 3 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 60. (0.00000) RY*(10) P 3 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 61. (0.01017) RY*( 1) P 4 s( 31.47%)p 0.46( 14.36%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5604 0.0131 0.0000 0.0479 -0.2135 0.0000 -0.0479 0.2135 0.0000 0.0479 -0.2135 0.4249 -0.4249 0.4249 0.0000 0.0000 62. (0.00380) RY*( 2) P 4 s( 0.00%)p 1.00( 20.35%)d 3.92( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 0.3151 0.0000 -0.0160 0.3219 0.0000 -0.0003 0.0069 -0.0063 -0.2923 -0.2860 0.7931 0.0149 63. (0.00380) RY*( 3) P 4 s( 0.00%)p 1.00( 20.35%)d 3.92( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 -0.1899 0.0000 -0.0088 0.1779 0.0000 -0.0182 0.3678 -0.3339 -0.1615 0.1723 -0.0149 0.7931 64. (0.00097) RY*( 4) P 4 s( 50.80%)p 0.89( 45.00%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7033 0.1154 0.0000 0.0207 0.3867 0.0000 -0.0207 -0.3867 0.0000 0.0207 0.3867 -0.1184 0.1184 -0.1184 0.0000 0.0000 65. (0.00055) RY*( 5) P 4 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 0.1083 0.0000 -0.0711 0.3262 0.0000 -0.0475 0.2179 0.4722 0.7069 0.2346 0.1669 0.1450 66. (0.00055) RY*( 6) P 4 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0684 0.3141 0.0000 -0.0138 0.0633 0.0000 0.0546 -0.2508 -0.5436 0.1372 0.6807 0.1450 -0.1669 67. (0.00004) RY*( 7) P 4 s( 18.10%)p 2.27( 41.09%)d 2.26( 40.81%) 68. (0.00002) RY*( 8) P 4 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 69. (0.00002) RY*( 9) P 4 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 70. (0.00000) RY*(10) P 4 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 71. (0.00607) BD*( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 -0.0001 -0.6301 0.0035 -0.0001 -0.6301 0.0035 -0.0001 0.3648 0.0160 0.0816 0.0028 0.0028 0.0000 -0.0502 ( 50.00%) -0.7071* P 2 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 0.0001 0.6301 -0.0035 0.0001 0.6301 -0.0035 -0.0001 0.3648 0.0160 0.0816 -0.0028 -0.0028 0.0000 -0.0502 72. (0.00607) BD*( 1) P 1 - P 3 ( 50.00%) 0.7071* P 1 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 0.0001 -0.3648 -0.0160 0.0001 0.6301 -0.0035 0.0001 0.6301 -0.0035 -0.0028 -0.0028 -0.0816 0.0435 -0.0251 ( 50.00%) -0.7071* P 3 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 0.0001 -0.3648 -0.0160 -0.0001 -0.6301 0.0035 -0.0001 -0.6301 0.0035 0.0028 0.0028 -0.0816 0.0435 -0.0251 73. (0.00607) BD*( 1) P 1 - P 4 ( 50.00%) 0.7071* P 1 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 0.0001 0.6301 -0.0035 0.0001 -0.3648 -0.0160 0.0001 0.6301 -0.0035 -0.0028 -0.0816 -0.0028 -0.0435 -0.0251 ( 50.00%) -0.7071* P 4 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 -0.0001 -0.6301 0.0035 0.0001 -0.3648 -0.0160 -0.0001 -0.6301 0.0035 0.0028 -0.0816 0.0028 -0.0435 -0.0251 74. (0.00607) BD*( 1) P 2 - P 3 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 -0.0001 -0.6301 0.0035 -0.0001 0.3648 0.0160 0.0001 0.6301 -0.0035 -0.0028 0.0816 0.0028 -0.0435 -0.0251 ( 50.00%) -0.7071* P 3 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 0.0001 0.6301 -0.0035 -0.0001 0.3648 0.0160 -0.0001 -0.6301 0.0035 0.0028 0.0816 -0.0028 -0.0435 -0.0251 75. (0.00607) BD*( 1) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 -0.0001 0.3648 0.0160 -0.0001 -0.6301 0.0035 0.0001 0.6301 -0.0035 -0.0028 0.0028 0.0816 0.0435 -0.0251 ( 50.00%) -0.7071* P 4 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 -0.0001 0.3648 0.0160 0.0001 0.6301 -0.0035 -0.0001 -0.6301 0.0035 0.0028 -0.0028 0.0816 0.0435 -0.0251 76. (0.00607) BD*( 1) P 3 - P 4 ( 50.00%) 0.7071* P 3 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 -0.0001 -0.6301 0.0035 0.0001 0.6301 -0.0035 0.0001 -0.3648 -0.0160 -0.0816 -0.0028 0.0028 0.0000 -0.0502 ( 50.00%) -0.7071* P 4 s( 6.33%)p14.64( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 0.0001 0.6301 -0.0035 -0.0001 -0.6301 0.0035 0.0001 -0.3648 -0.0160 -0.0816 0.0028 -0.0028 0.0000 -0.0502 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 ======================================================================================== 1. BD ( 1) P 1 - P 2 90.0 225.0 66.8 225.0 23.2 66.8 45.0 23.2 2. BD ( 1) P 1 - P 3 135.0 270.0 130.5 301.3 23.2 49.5 58.7 23.2 3. BD ( 1) P 1 - P 4 135.0 180.0 130.5 148.7 23.2 49.5 31.3 23.2 4. BD ( 1) P 2 - P 3 135.0 0.0 130.5 328.7 23.2 49.5 211.3 23.2 5. BD ( 1) P 2 - P 4 135.0 90.0 130.5 121.3 23.2 49.5 238.7 23.2 6. BD ( 1) P 3 - P 4 90.0 135.0 113.2 135.0 23.2 113.2 315.0 23.2 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 - P 2 / 51. RY*( 1) P 3 0.85 0.83 0.024 1. BD ( 1) P 1 - P 2 / 53. RY*( 3) P 3 1.24 1.02 0.032 1. BD ( 1) P 1 - P 2 / 61. RY*( 1) P 4 0.85 0.83 0.024 1. BD ( 1) P 1 - P 2 / 63. RY*( 3) P 4 1.24 1.02 0.032 1. BD ( 1) P 1 - P 2 / 72. BD*( 1) P 1 - P 3 0.60 0.46 0.015 1. BD ( 1) P 1 - P 2 / 73. BD*( 1) P 1 - P 4 0.60 0.46 0.015 1. BD ( 1) P 1 - P 2 / 74. BD*( 1) P 2 - P 3 0.60 0.46 0.015 1. BD ( 1) P 1 - P 2 / 75. BD*( 1) P 2 - P 4 0.60 0.46 0.015 2. BD ( 1) P 1 - P 3 / 41. RY*( 1) P 2 0.85 0.83 0.024 2. BD ( 1) P 1 - P 3 / 42. RY*( 2) P 2 0.91 1.02 0.027 2. BD ( 1) P 1 - P 3 / 61. RY*( 1) P 4 0.85 0.83 0.024 2. BD ( 1) P 1 - P 3 / 62. RY*( 2) P 4 0.91 1.02 0.027 2. BD ( 1) P 1 - P 3 / 71. BD*( 1) P 1 - P 2 0.60 0.46 0.015 2. BD ( 1) P 1 - P 3 / 73. BD*( 1) P 1 - P 4 0.60 0.46 0.015 2. BD ( 1) P 1 - P 3 / 74. BD*( 1) P 2 - P 3 0.60 0.46 0.015 2. BD ( 1) P 1 - P 3 / 76. BD*( 1) P 3 - P 4 0.60 0.46 0.015 3. BD ( 1) P 1 - P 4 / 41. RY*( 1) P 2 0.85 0.83 0.024 3. BD ( 1) P 1 - P 4 / 42. RY*( 2) P 2 0.95 1.02 0.028 3. BD ( 1) P 1 - P 4 / 51. RY*( 1) P 3 0.85 0.83 0.024 3. BD ( 1) P 1 - P 4 / 52. RY*( 2) P 3 0.95 1.02 0.028 3. BD ( 1) P 1 - P 4 / 71. BD*( 1) P 1 - P 2 0.60 0.46 0.015 3. BD ( 1) P 1 - P 4 / 72. BD*( 1) P 1 - P 3 0.60 0.46 0.015 3. BD ( 1) P 1 - P 4 / 75. BD*( 1) P 2 - P 4 0.60 0.46 0.015 3. BD ( 1) P 1 - P 4 / 76. BD*( 1) P 3 - P 4 0.60 0.46 0.015 4. BD ( 1) P 2 - P 3 / 31. RY*( 1) P 1 0.85 0.83 0.024 4. BD ( 1) P 2 - P 3 / 32. RY*( 2) P 1 0.95 1.02 0.028 4. BD ( 1) P 2 - P 3 / 61. RY*( 1) P 4 0.85 0.83 0.024 4. BD ( 1) P 2 - P 3 / 62. RY*( 2) P 4 0.95 1.02 0.028 4. BD ( 1) P 2 - P 3 / 71. BD*( 1) P 1 - P 2 0.60 0.46 0.015 4. BD ( 1) P 2 - P 3 / 72. BD*( 1) P 1 - P 3 0.60 0.46 0.015 4. BD ( 1) P 2 - P 3 / 75. BD*( 1) P 2 - P 4 0.60 0.46 0.015 4. BD ( 1) P 2 - P 3 / 76. BD*( 1) P 3 - P 4 0.60 0.46 0.015 5. BD ( 1) P 2 - P 4 / 31. RY*( 1) P 1 0.85 0.83 0.024 5. BD ( 1) P 2 - P 4 / 32. RY*( 2) P 1 0.91 1.02 0.027 5. BD ( 1) P 2 - P 4 / 51. RY*( 1) P 3 0.85 0.83 0.024 5. BD ( 1) P 2 - P 4 / 52. RY*( 2) P 3 0.91 1.02 0.027 5. BD ( 1) P 2 - P 4 / 71. BD*( 1) P 1 - P 2 0.60 0.46 0.015 5. BD ( 1) P 2 - P 4 / 73. BD*( 1) P 1 - P 4 0.60 0.46 0.015 5. BD ( 1) P 2 - P 4 / 74. BD*( 1) P 2 - P 3 0.60 0.46 0.015 5. BD ( 1) P 2 - P 4 / 76. BD*( 1) P 3 - P 4 0.60 0.46 0.015 6. BD ( 1) P 3 - P 4 / 31. RY*( 1) P 1 0.85 0.83 0.024 6. BD ( 1) P 3 - P 4 / 33. RY*( 3) P 1 1.24 1.02 0.032 6. BD ( 1) P 3 - P 4 / 41. RY*( 1) P 2 0.85 0.83 0.024 6. BD ( 1) P 3 - P 4 / 43. RY*( 3) P 2 1.24 1.02 0.032 6. BD ( 1) P 3 - P 4 / 72. BD*( 1) P 1 - P 3 0.60 0.46 0.015 6. BD ( 1) P 3 - P 4 / 73. BD*( 1) P 1 - P 4 0.60 0.46 0.015 6. BD ( 1) P 3 - P 4 / 74. BD*( 1) P 2 - P 3 0.60 0.46 0.015 6. BD ( 1) P 3 - P 4 / 75. BD*( 1) P 2 - P 4 0.60 0.46 0.015 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P4) 1. BD ( 1) P 1 - P 2 1.98483 -0.43272 53(v),63(v),51(v),61(v) 72(g),73(g),74(g),75(g) 2. BD ( 1) P 1 - P 3 1.98483 -0.43272 42(v),62(v),41(v),61(v) 71(g),73(g),74(g),76(g) 3. BD ( 1) P 1 - P 4 1.98483 -0.43272 42(v),52(v),41(v),51(v) 71(g),72(g),75(g),76(g) 4. BD ( 1) P 2 - P 3 1.98483 -0.43272 32(v),62(v),31(v),61(v) 71(g),72(g),75(g),76(g) 5. BD ( 1) P 2 - P 4 1.98483 -0.43272 32(v),52(v),31(v),51(v) 71(g),73(g),74(g),76(g) 6. BD ( 1) P 3 - P 4 1.98483 -0.43272 33(v),43(v),31(v),41(v) 72(g),73(g),74(g),75(g) 7. CR ( 1) P 1 2.00000 -76.62689 8. CR ( 2) P 1 1.99949 -6.88263 9. CR ( 3) P 1 1.99993 -4.73880 10. CR ( 4) P 1 1.99993 -4.73880 11. CR ( 5) P 1 1.99993 -4.73880 12. CR ( 1) P 2 2.00000 -76.62689 13. CR ( 2) P 2 1.99949 -6.88263 14. CR ( 3) P 2 1.99993 -4.73880 15. CR ( 4) P 2 1.99993 -4.73880 16. CR ( 5) P 2 1.99993 -4.73880 17. CR ( 1) P 3 2.00000 -76.62689 18. CR ( 2) P 3 1.99949 -6.88263 19. CR ( 3) P 3 1.99993 -4.73880 20. CR ( 4) P 3 1.99993 -4.73880 21. CR ( 5) P 3 1.99993 -4.73880 22. CR ( 1) P 4 2.00000 -76.62689 23. CR ( 2) P 4 1.99949 -6.88263 24. CR ( 3) P 4 1.99993 -4.73880 25. CR ( 4) P 4 1.99993 -4.73880 26. CR ( 5) P 4 1.99993 -4.73880 27. LP ( 1) P 1 1.99445 -0.58802 28. LP ( 1) P 2 1.99445 -0.58802 29. LP ( 1) P 3 1.99445 -0.58802 30. LP ( 1) P 4 1.99445 -0.58802 31. RY*( 1) P 1 0.01017 0.39487 32. RY*( 2) P 1 0.00380 0.58788 33. RY*( 3) P 1 0.00380 0.58788 34. RY*( 4) P 1 0.00097 0.52706 35. RY*( 5) P 1 0.00055 0.63858 36. RY*( 6) P 1 0.00055 0.63858 37. RY*( 7) P 1 0.00004 0.69974 38. RY*( 8) P 1 0.00002 0.54859 39. RY*( 9) P 1 0.00002 0.54859 40. RY*( 10) P 1 0.00000 3.35502 41. RY*( 1) P 2 0.01017 0.39487 42. RY*( 2) P 2 0.00380 0.58788 43. RY*( 3) P 2 0.00380 0.58788 44. RY*( 4) P 2 0.00097 0.52706 45. RY*( 5) P 2 0.00055 0.63858 46. RY*( 6) P 2 0.00055 0.63858 47. RY*( 7) P 2 0.00004 0.69974 48. RY*( 8) P 2 0.00002 0.54859 49. RY*( 9) P 2 0.00002 0.54859 50. RY*( 10) P 2 0.00000 3.35502 51. RY*( 1) P 3 0.01017 0.39487 52. RY*( 2) P 3 0.00380 0.58788 53. RY*( 3) P 3 0.00380 0.58788 54. RY*( 4) P 3 0.00097 0.52706 55. RY*( 5) P 3 0.00055 0.63858 56. RY*( 6) P 3 0.00055 0.63858 57. RY*( 7) P 3 0.00004 0.69974 58. RY*( 8) P 3 0.00002 0.54859 59. RY*( 9) P 3 0.00002 0.54859 60. RY*( 10) P 3 0.00000 3.35502 61. RY*( 1) P 4 0.01017 0.39487 62. RY*( 2) P 4 0.00380 0.58788 63. RY*( 3) P 4 0.00380 0.58788 64. RY*( 4) P 4 0.00097 0.52706 65. RY*( 5) P 4 0.00055 0.63858 66. RY*( 6) P 4 0.00055 0.63858 67. RY*( 7) P 4 0.00004 0.69974 68. RY*( 8) P 4 0.00002 0.54859 69. RY*( 9) P 4 0.00002 0.54859 70. RY*( 10) P 4 0.00000 3.35502 71. BD*( 1) P 1 - P 2 0.00607 0.03218 72. BD*( 1) P 1 - P 3 0.00607 0.03218 73. BD*( 1) P 1 - P 4 0.00607 0.03218 74. BD*( 1) P 2 - P 3 0.00607 0.03218 75. BD*( 1) P 2 - P 4 0.00607 0.03218 76. BD*( 1) P 3 - P 4 0.00607 0.03218 ------------------------------- Total Lewis 59.88390 ( 99.8065%) Valence non-Lewis 0.03645 ( 0.0607%) Rydberg non-Lewis 0.07965 ( 0.1328%) ------------------------------- Total unit 1 60.00000 (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 --- -0.2536 -0.2536 -0.2517 0.0013 0.0020 0.0023 Low frequencies --- 367.3308 367.3308 463.8280 Diagonal vibrational polarizability: 0.2159876 0.2159876 0.2159876 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 T2 Frequencies -- 367.3308 367.3308 463.8280 Red. masses -- 30.9738 30.9738 30.9738 Frc consts -- 2.4624 2.4624 3.9261 IR Inten -- 0.0000 0.0000 1.7267 Atom AN X Y Z X Y Z X Y Z 1 15 -0.21 -0.20 0.41 -0.35 0.36 0.00 0.35 0.06 0.41 2 15 0.21 0.20 0.41 0.35 -0.36 0.00 0.35 0.06 -0.41 3 15 -0.21 0.20 -0.41 -0.35 -0.36 0.00 -0.35 -0.06 0.29 4 15 0.21 -0.20 -0.41 0.35 0.36 0.00 -0.35 -0.06 -0.29 4 5 6 T2 T2 A1 Frequencies -- 463.8280 463.8280 606.8502 Red. masses -- 30.9738 30.9738 30.9738 Frc consts -- 3.9261 3.9261 6.7206 IR Inten -- 1.7267 1.7267 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 -0.06 0.35 0.29 -0.36 -0.35 0.00 0.29 0.29 0.29 2 15 -0.06 0.35 -0.29 0.35 0.35 0.00 -0.29 -0.29 0.29 3 15 0.06 -0.35 -0.41 0.36 -0.35 0.00 0.29 -0.29 -0.29 4 15 0.06 -0.35 0.41 -0.35 0.35 0.00 -0.29 0.29 -0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 15 and mass 30.97376 Atom 3 has atomic number 15 and mass 30.97376 Atom 4 has atomic number 15 and mass 30.97376 Molecular mass: 123.89505 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 544.00208 544.00208 544.00208 X -0.10165 0.99482 0.00000 Y 0.99482 0.10165 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15922 0.15922 0.15922 Rotational constants (GHZ): 3.31753 3.31753 3.31753 Zero-point vibrational energy 16346.9 (Joules/Mol) 3.90701 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 528.51 528.51 667.34 667.34 667.34 (Kelvin) 873.12 Zero-point correction= 0.006226 (Hartree/Particle) Thermal correction to Energy= 0.010657 Thermal correction to Enthalpy= 0.011601 Thermal correction to Gibbs Free Energy= -0.020177 Sum of electronic and zero-point Energies= -1365.435603 Sum of electronic and thermal Energies= -1365.431172 Sum of electronic and thermal Enthalpies= -1365.430228 Sum of electronic and thermal Free Energies= -1365.462006 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.687 14.049 66.883 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.357 Rotational 0.889 2.981 21.641 Vibrational 4.910 8.087 4.885 Vibration 1 0.740 1.539 1.091 Vibration 2 0.740 1.539 1.091 Vibration 3 0.821 1.330 0.755 Vibration 4 0.821 1.330 0.755 Vibration 5 0.821 1.330 0.755 Vibration 6 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.190881D+10 9.280763 21.369747 Total V=0 0.139515D+13 12.144621 27.964022 Vib (Bot) 0.294212D-02 -2.531339 -5.828624 Vib (Bot) 1 0.496528D+00 -0.304056 -0.700116 Vib (Bot) 2 0.496528D+00 -0.304056 -0.700116 Vib (Bot) 3 0.365542D+00 -0.437063 -1.006375 Vib (Bot) 4 0.365542D+00 -0.437063 -1.006375 Vib (Bot) 5 0.365542D+00 -0.437063 -1.006375 Vib (Bot) 6 0.244322D+00 -0.612038 -1.409269 Vib (V=0) 0.215040D+01 0.332518 0.765652 Vib (V=0) 1 0.120466D+01 0.080863 0.186194 Vib (V=0) 2 0.120466D+01 0.080863 0.186194 Vib (V=0) 3 0.111937D+01 0.048974 0.112767 Vib (V=0) 4 0.111937D+01 0.048974 0.112767 Vib (V=0) 5 0.111937D+01 0.048974 0.112767 Vib (V=0) 6 0.105650D+01 0.023870 0.054962 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.542046D+08 7.734036 17.808276 Rotational 0.119692D+05 4.078066 9.390094 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 -0.000043599 2 15 0.000000000 0.000041105 0.000014533 3 15 -0.000035598 -0.000020553 0.000014533 4 15 0.000035598 -0.000020553 0.000014533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043599 RMS 0.000025172 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017799 RMS 0.000016479 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.13059 R2 -0.00488 0.12990 R3 -0.01152 -0.00488 0.13059 R4 -0.01152 -0.00488 0.00451 0.13059 R5 0.00074 -0.00248 0.00074 0.00074 0.10745 R6 0.00451 -0.00488 -0.01152 -0.01152 0.00074 D1 -0.01290 0.01597 -0.01290 -0.01290 0.03565 R6 D1 R6 0.13059 D1 -0.01290 0.01963 ITU= 0 Eigenvalues --- 0.10792 0.12022 0.12608 0.12608 0.14090 Eigenvalues --- 0.15815 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.94D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19086 -0.00002 0.00000 -0.00016 -0.00016 4.19070 R2 4.19086 -0.00002 0.00000 -0.00016 -0.00016 4.19070 R3 4.19086 -0.00002 0.00000 -0.00016 -0.00016 4.19070 R4 4.19086 -0.00002 0.00000 -0.00016 -0.00016 4.19070 R5 4.19086 -0.00002 0.00000 -0.00016 -0.00016 4.19070 R6 4.19086 -0.00002 0.00000 -0.00016 -0.00016 4.19070 D1 1.23096 0.00000 0.00000 0.00000 0.00000 1.23096 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000101 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-8.807018D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2177 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2177 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2177 -DE/DX = 0.0 ! ! R4 R(2,3) 2.2177 -DE/DX = 0.0 ! ! R5 R(2,4) 2.2177 -DE/DX = 0.0 ! ! R6 R(3,4) 2.2177 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 70.5288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L4-002|Freq|RB3LYP|6-31G(d,p)|P4|SCM4918|15 -Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||p4 optimisation||0,1|P,0.0000000009,0.0000000002,1.3580 634448|P,0.,-1.2803944925,-0.4526878115|P,1.1088541569,0.6401972464,-0 .4526878124|P,-1.1088541578,0.6401972459,-0.452687811||Version=EM64W-G 09RevD.01|State=1-A1|HF=-1365.4418288|RMSD=1.769e-010|RMSF=2.517e-005| ZeroPoint=0.0062262|Thermal=0.0106569|Dipole=0.,0.,0.|DipoleDeriv=0.08 28097,0.,0.,0.,0.0828097,0.,0.,0.,-0.1656194,0.0828097,0.,0.,0.,-0.138 0162,-0.0780737,0.,-0.0780737,0.0552065,-0.0828097,-0.0956204,0.067613 8,-0.0956204,0.0276032,0.0390369,0.0676138,0.0390369,0.0552065,-0.0828 097,0.0956204,-0.0676138,0.0956204,0.0276032,0.0390369,-0.0676138,0.03 90369,0.0552065|Polar=81.1076444,0.,81.1076444,0.,0.,81.1076444|PG=TD [4C3(P1)]|NImag=0||0.07106198,0.,0.07106198,0.,0.,0.23400336,-0.008018 63,0.,0.,0.07106198,0.,-0.03935602,-0.04230692,0.,0.21589876,0.,-0.066 99793,-0.07800112,0.,0.05120754,0.08916657,-0.03152167,-0.01356949,0.0 3663887,-0.03152167,-0.03906662,0.00058048,0.17968957,-0.01356949,-0.0 1585298,0.02115346,-0.05922674,-0.08827137,0.00789520,0.06271617,0.107 27117,0.05802191,0.03349896,-0.07800112,-0.00654720,-0.00445031,-0.005 58273,-0.04434703,-0.02560377,0.08916657,-0.03152167,0.01356949,-0.036 63887,-0.03152167,0.03906662,-0.00058048,-0.11664622,0.01008006,-0.007 12768,0.17968957,0.01356949,-0.01585298,0.02115346,0.05922674,-0.08827 137,0.00789520,-0.01008006,-0.00314682,-0.00344489,-0.06271617,0.10727 117,-0.05802191,0.03349896,-0.07800112,0.00654720,-0.00445031,-0.00558 273,0.00712768,-0.00344489,-0.00558273,0.04434703,-0.02560377,0.089166 57||0.,0.,0.00004360,0.,-0.00004111,-0.00001453,0.00003560,0.00002055, -0.00001453,-0.00003560,0.00002055,-0.00001453|||@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 01:31:22 2019.