Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12952. 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=\\icnas2.cc.ic.ac.uk\bs4618\1styearlab\BalazsStriker_P4_optimisation4_2019. 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; ------------------------- P4optimisation4bs46182019 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0. 0. 1.82 P 0. -1.71591 -0.60667 P -1.48602 0.85796 -0.60667 P 1.48602 0.85796 -0.60667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.972 estimate D2E/DX2 ! ! R2 R(1,3) 2.972 estimate D2E/DX2 ! ! R3 R(1,4) 2.972 estimate D2E/DX2 ! ! R4 R(2,3) 2.972 estimate D2E/DX2 ! ! R5 R(2,4) 2.972 estimate D2E/DX2 ! ! R6 R(3,4) 2.972 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 1.820000 2 15 0 0.000000 -1.715912 -0.606667 3 15 0 -1.486024 0.857956 -0.606667 4 15 0 1.486024 0.857956 -0.606667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.972048 0.000000 3 P 2.972048 2.972048 0.000000 4 P 2.972048 2.972048 2.972048 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 1.050777 1.050777 1.050777 2 15 0 -1.050777 -1.050777 1.050777 3 15 0 -1.050777 1.050777 -1.050777 4 15 0 1.050777 -1.050777 -1.050777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8471906 1.8471906 1.8471906 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 240.3693808718 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= 6.05D-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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) Virtual (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) 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) = -1365.18107422 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) Virtual (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.16093 -77.16093 -77.16093 -77.16092 -6.62090 Alpha occ. eigenvalues -- -6.62090 -6.62090 -6.62089 -4.78334 -4.78331 Alpha occ. eigenvalues -- -4.78331 -4.78331 -4.78108 -4.78108 -4.78108 Alpha occ. eigenvalues -- -4.78107 -4.78107 -4.78107 -4.78107 -4.78107 Alpha occ. eigenvalues -- -0.62801 -0.54717 -0.54717 -0.54717 -0.30233 Alpha occ. eigenvalues -- -0.26634 -0.26634 -0.26634 -0.24109 -0.24109 Alpha virt. eigenvalues -- -0.12890 -0.12890 -0.12890 -0.11471 -0.11471 Alpha virt. eigenvalues -- -0.11471 0.20354 0.24576 0.24576 0.24576 Alpha virt. eigenvalues -- 0.32516 0.32516 0.32516 0.32774 0.32774 Alpha virt. eigenvalues -- 0.34288 0.34288 0.34288 0.36063 0.36063 Alpha virt. eigenvalues -- 0.36063 0.52012 0.61057 0.61057 0.62770 Alpha virt. eigenvalues -- 0.63046 0.63046 0.63046 0.65797 0.65797 Alpha virt. eigenvalues -- 0.65797 0.66120 0.66120 0.66120 0.68039 Alpha virt. eigenvalues -- 0.68039 0.75271 0.75271 0.75271 0.90668 Alpha virt. eigenvalues -- 0.90668 0.90668 3.36405 3.36405 3.36405 Alpha virt. eigenvalues -- 3.42228 Molecular Orbital Coefficients: 1 2 3 4 5 (T2)--O (T2)--O (T2)--O (A1)--O (T2)--O Eigenvalues -- -77.16093 -77.16093 -77.16093 -77.16092 -6.62090 1 1 P 1S 0.49813 0.49813 0.49813 0.49813 -0.13710 2 2S 0.00705 0.00705 0.00705 0.00706 0.51199 3 2PX -0.00002 -0.00002 -0.00003 -0.00003 -0.00141 4 2PY -0.00003 -0.00002 -0.00002 -0.00003 -0.00141 5 2PZ -0.00002 -0.00003 -0.00002 -0.00003 -0.00141 6 3S -0.01351 -0.01351 -0.01351 -0.01320 0.03864 7 3PX 0.00006 0.00006 0.00007 0.00012 -0.00036 8 3PY 0.00007 0.00006 0.00006 0.00012 -0.00038 9 3PZ 0.00006 0.00007 0.00006 0.00012 -0.00036 10 4S 0.00248 0.00248 0.00248 0.00170 -0.01065 11 4PX -0.00015 -0.00015 -0.00043 -0.00010 0.00089 12 4PY -0.00043 -0.00015 -0.00015 -0.00010 0.00242 13 4PZ -0.00015 -0.00043 -0.00015 -0.00010 0.00089 14 5XX 0.00465 0.00465 0.00466 0.00458 -0.00917 15 5YY 0.00466 0.00465 0.00465 0.00458 -0.00939 16 5ZZ 0.00465 0.00466 0.00465 0.00458 -0.00917 17 5XY 0.00002 -0.00001 0.00002 0.00001 -0.00015 18 5XZ -0.00001 0.00002 0.00002 0.00001 0.00015 19 5YZ 0.00002 0.00002 -0.00001 0.00001 -0.00015 20 2 P 1S -0.49813 0.49813 -0.49813 0.49813 0.13710 21 2S -0.00705 0.00705 -0.00705 0.00706 -0.51199 22 2PX -0.00002 0.00002 -0.00003 0.00003 -0.00141 23 2PY -0.00003 0.00002 -0.00002 0.00003 -0.00141 24 2PZ 0.00002 -0.00003 0.00002 -0.00003 0.00141 25 3S 0.01351 -0.01351 0.01351 -0.01320 -0.03864 26 3PX 0.00006 -0.00006 0.00007 -0.00012 -0.00036 27 3PY 0.00007 -0.00006 0.00006 -0.00012 -0.00038 28 3PZ -0.00006 0.00007 -0.00006 0.00012 0.00036 29 4S -0.00248 0.00248 -0.00248 0.00170 0.01065 30 4PX -0.00015 0.00015 -0.00043 0.00010 0.00089 31 4PY -0.00043 0.00015 -0.00015 0.00010 0.00242 32 4PZ 0.00015 -0.00043 0.00015 -0.00010 -0.00089 33 5XX -0.00465 0.00465 -0.00466 0.00458 0.00917 34 5YY -0.00466 0.00465 -0.00465 0.00458 0.00939 35 5ZZ -0.00465 0.00466 -0.00465 0.00458 0.00917 36 5XY -0.00002 -0.00001 -0.00002 0.00001 0.00015 37 5XZ -0.00001 -0.00002 0.00002 -0.00001 0.00015 38 5YZ 0.00002 -0.00002 -0.00001 -0.00001 -0.00015 39 3 P 1S 0.49813 -0.49813 -0.49813 0.49813 -0.13710 40 2S 0.00705 -0.00705 -0.00705 0.00706 0.51199 41 2PX 0.00002 -0.00002 -0.00003 0.00003 0.00141 42 2PY -0.00003 0.00002 0.00002 -0.00003 -0.00141 43 2PZ 0.00002 -0.00003 -0.00002 0.00003 0.00141 44 3S -0.01351 0.01351 0.01351 -0.01320 0.03864 45 3PX -0.00006 0.00006 0.00007 -0.00012 0.00036 46 3PY 0.00007 -0.00006 -0.00006 0.00012 -0.00038 47 3PZ -0.00006 0.00007 0.00006 -0.00012 0.00036 48 4S 0.00248 -0.00248 -0.00248 0.00170 -0.01065 49 4PX 0.00015 -0.00015 -0.00043 0.00010 -0.00089 50 4PY -0.00043 0.00015 0.00015 -0.00010 0.00242 51 4PZ 0.00015 -0.00043 -0.00015 0.00010 -0.00089 52 5XX 0.00465 -0.00465 -0.00466 0.00458 -0.00917 53 5YY 0.00466 -0.00465 -0.00465 0.00458 -0.00939 54 5ZZ 0.00465 -0.00466 -0.00465 0.00458 -0.00917 55 5XY -0.00002 -0.00001 0.00002 -0.00001 0.00015 56 5XZ -0.00001 -0.00002 -0.00002 0.00001 0.00015 57 5YZ -0.00002 0.00002 -0.00001 -0.00001 0.00015 58 4 P 1S -0.49813 -0.49813 0.49813 0.49813 0.13710 59 2S -0.00705 -0.00705 0.00705 0.00706 -0.51199 60 2PX 0.00002 0.00002 -0.00003 -0.00003 0.00141 61 2PY -0.00003 -0.00002 0.00002 0.00003 -0.00141 62 2PZ -0.00002 -0.00003 0.00002 0.00003 -0.00141 63 3S 0.01351 0.01351 -0.01351 -0.01320 -0.03864 64 3PX -0.00006 -0.00006 0.00007 0.00012 0.00036 65 3PY 0.00007 0.00006 -0.00006 -0.00012 -0.00038 66 3PZ 0.00006 0.00007 -0.00006 -0.00012 -0.00036 67 4S -0.00248 -0.00248 0.00248 0.00170 0.01065 68 4PX 0.00015 0.00015 -0.00043 -0.00010 -0.00089 69 4PY -0.00043 -0.00015 0.00015 0.00010 0.00242 70 4PZ -0.00015 -0.00043 0.00015 0.00010 0.00089 71 5XX -0.00465 -0.00465 0.00466 0.00458 0.00917 72 5YY -0.00466 -0.00465 0.00465 0.00458 0.00939 73 5ZZ -0.00465 -0.00466 0.00465 0.00458 0.00917 74 5XY 0.00002 -0.00001 -0.00002 -0.00001 -0.00015 75 5XZ -0.00001 0.00002 -0.00002 -0.00001 0.00015 76 5YZ -0.00002 -0.00002 -0.00001 0.00001 0.00015 6 7 8 9 10 (T2)--O (T2)--O (A1)--O (A1)--O (T2)--O Eigenvalues -- -6.62090 -6.62090 -6.62089 -4.78334 -4.78331 1 1 P 1S -0.13710 -0.13710 -0.13714 -0.00071 -0.00072 2 2S 0.51199 0.51199 0.51189 0.00259 0.00259 3 2PX -0.00141 -0.00141 -0.00137 0.28633 0.28647 4 2PY -0.00141 -0.00141 -0.00137 0.28633 0.28642 5 2PZ -0.00141 -0.00141 -0.00137 0.28633 0.28642 6 3S 0.03864 0.03864 0.03687 -0.00037 -0.00127 7 3PX -0.00038 -0.00036 -0.00067 0.00861 0.00776 8 3PY -0.00036 -0.00036 -0.00067 0.00861 0.00798 9 3PZ -0.00036 -0.00038 -0.00067 0.00861 0.00798 10 4S -0.01065 -0.01065 -0.00641 -0.00034 0.00248 11 4PX 0.00242 0.00089 0.00043 -0.00276 -0.00362 12 4PY 0.00089 0.00089 0.00043 -0.00276 -0.00293 13 4PZ 0.00089 0.00242 0.00043 -0.00276 -0.00293 14 5XX -0.00939 -0.00917 -0.00894 -0.00039 0.00024 15 5YY -0.00917 -0.00917 -0.00894 -0.00039 0.00009 16 5ZZ -0.00917 -0.00939 -0.00894 -0.00039 0.00009 17 5XY -0.00015 0.00015 0.00005 -0.00017 0.00001 18 5XZ -0.00015 -0.00015 0.00005 -0.00017 0.00001 19 5YZ 0.00015 -0.00015 0.00005 -0.00017 -0.00011 20 2 P 1S 0.13710 -0.13710 -0.13714 -0.00071 0.00072 21 2S -0.51199 0.51199 0.51189 0.00259 -0.00259 22 2PX -0.00141 0.00141 0.00137 -0.28633 0.28647 23 2PY -0.00141 0.00141 0.00137 -0.28633 0.28642 24 2PZ 0.00141 -0.00141 -0.00137 0.28633 -0.28642 25 3S -0.03864 0.03864 0.03687 -0.00037 0.00127 26 3PX -0.00038 0.00036 0.00067 -0.00861 0.00776 27 3PY -0.00036 0.00036 0.00067 -0.00861 0.00798 28 3PZ 0.00036 -0.00038 -0.00067 0.00861 -0.00798 29 4S 0.01065 -0.01065 -0.00641 -0.00034 -0.00248 30 4PX 0.00242 -0.00089 -0.00043 0.00276 -0.00362 31 4PY 0.00089 -0.00089 -0.00043 0.00276 -0.00293 32 4PZ -0.00089 0.00242 0.00043 -0.00276 0.00293 33 5XX 0.00939 -0.00917 -0.00894 -0.00039 -0.00024 34 5YY 0.00917 -0.00917 -0.00894 -0.00039 -0.00009 35 5ZZ 0.00917 -0.00939 -0.00894 -0.00039 -0.00009 36 5XY 0.00015 0.00015 0.00005 -0.00017 -0.00001 37 5XZ -0.00015 0.00015 -0.00005 0.00017 0.00001 38 5YZ 0.00015 0.00015 -0.00005 0.00017 -0.00011 39 3 P 1S 0.13710 0.13710 -0.13714 -0.00071 0.00072 40 2S -0.51199 -0.51199 0.51189 0.00259 -0.00259 41 2PX -0.00141 -0.00141 0.00137 -0.28633 0.28647 42 2PY 0.00141 0.00141 -0.00137 0.28633 -0.28642 43 2PZ -0.00141 -0.00141 0.00137 -0.28633 0.28642 44 3S -0.03864 -0.03864 0.03687 -0.00037 0.00127 45 3PX -0.00038 -0.00036 0.00067 -0.00861 0.00776 46 3PY 0.00036 0.00036 -0.00067 0.00861 -0.00798 47 3PZ -0.00036 -0.00038 0.00067 -0.00861 0.00798 48 4S 0.01065 0.01065 -0.00641 -0.00034 -0.00248 49 4PX 0.00242 0.00089 -0.00043 0.00276 -0.00362 50 4PY -0.00089 -0.00089 0.00043 -0.00276 0.00293 51 4PZ 0.00089 0.00242 -0.00043 0.00276 -0.00293 52 5XX 0.00939 0.00917 -0.00894 -0.00039 -0.00024 53 5YY 0.00917 0.00917 -0.00894 -0.00039 -0.00009 54 5ZZ 0.00917 0.00939 -0.00894 -0.00039 -0.00009 55 5XY -0.00015 0.00015 -0.00005 0.00017 0.00001 56 5XZ 0.00015 0.00015 0.00005 -0.00017 -0.00001 57 5YZ 0.00015 -0.00015 -0.00005 0.00017 -0.00011 58 4 P 1S -0.13710 0.13710 -0.13714 -0.00071 -0.00072 59 2S 0.51199 -0.51199 0.51189 0.00259 0.00259 60 2PX -0.00141 0.00141 -0.00137 0.28633 0.28647 61 2PY 0.00141 -0.00141 0.00137 -0.28633 -0.28642 62 2PZ 0.00141 -0.00141 0.00137 -0.28633 -0.28642 63 3S 0.03864 -0.03864 0.03687 -0.00037 -0.00127 64 3PX -0.00038 0.00036 -0.00067 0.00861 0.00776 65 3PY 0.00036 -0.00036 0.00067 -0.00861 -0.00798 66 3PZ 0.00036 -0.00038 0.00067 -0.00861 -0.00798 67 4S -0.01065 0.01065 -0.00641 -0.00034 0.00248 68 4PX 0.00242 -0.00089 0.00043 -0.00276 -0.00362 69 4PY -0.00089 0.00089 -0.00043 0.00276 0.00293 70 4PZ -0.00089 0.00242 -0.00043 0.00276 0.00293 71 5XX -0.00939 0.00917 -0.00894 -0.00039 0.00024 72 5YY -0.00917 0.00917 -0.00894 -0.00039 0.00009 73 5ZZ -0.00917 0.00939 -0.00894 -0.00039 0.00009 74 5XY 0.00015 0.00015 -0.00005 0.00017 -0.00001 75 5XZ 0.00015 -0.00015 -0.00005 0.00017 -0.00001 76 5YZ 0.00015 0.00015 0.00005 -0.00017 -0.00011 11 12 13 14 15 (T2)--O (T2)--O (T1)--O (T1)--O (T1)--O Eigenvalues -- -4.78331 -4.78331 -4.78108 -4.78108 -4.78108 1 1 P 1S 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orbital populations: 1 1 1 P 1S 1.99865 2 2S 1.99194 3 2PX 1.98841 4 2PY 1.98841 5 2PZ 1.98841 6 3S 1.49074 7 3PX 0.61727 8 3PY 0.61727 9 3PZ 0.61727 10 4S 0.60374 11 4PX 0.39274 12 4PY 0.39274 13 4PZ 0.39274 14 5XX -0.02930 15 5YY -0.02930 16 5ZZ -0.02930 17 5XY 0.00253 18 5XZ 0.00253 19 5YZ 0.00253 20 2 P 1S 1.99865 21 2S 1.99194 22 2PX 1.98841 23 2PY 1.98841 24 2PZ 1.98841 25 3S 1.49074 26 3PX 0.61727 27 3PY 0.61727 28 3PZ 0.61727 29 4S 0.60374 30 4PX 0.39274 31 4PY 0.39274 32 4PZ 0.39274 33 5XX -0.02930 34 5YY -0.02930 35 5ZZ -0.02930 36 5XY 0.00253 37 5XZ 0.00253 38 5YZ 0.00253 39 3 P 1S 1.99865 40 2S 1.99194 41 2PX 1.98841 42 2PY 1.98841 43 2PZ 1.98841 44 3S 1.49074 45 3PX 0.61727 46 3PY 0.61727 47 3PZ 0.61727 48 4S 0.60374 49 4PX 0.39274 50 4PY 0.39274 51 4PZ 0.39274 52 5XX -0.02930 53 5YY -0.02930 54 5ZZ -0.02930 55 5XY 0.00253 56 5XZ 0.00253 57 5YZ 0.00253 58 4 P 1S 1.99865 59 2S 1.99194 60 2PX 1.98841 61 2PY 1.98841 62 2PZ 1.98841 63 3S 1.49074 64 3PX 0.61727 65 3PY 0.61727 66 3PZ 0.61727 67 4S 0.60374 68 4PX 0.39274 69 4PY 0.39274 70 4PZ 0.39274 71 5XX -0.02930 72 5YY -0.02930 73 5ZZ -0.02930 74 5XY 0.00253 75 5XZ 0.00253 76 5YZ 0.00253 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.579045 0.140318 0.140318 0.140318 2 P 0.140318 14.579045 0.140318 0.140318 3 P 0.140318 0.140318 14.579045 0.140318 4 P 0.140318 0.140318 0.140318 14.579045 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): = 827.3535 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= -52.7369 YY= -52.7369 ZZ= -52.7369 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= 5.4582 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -433.6391 YYYY= -433.6391 ZZZZ= -433.6391 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -136.7324 XXZZ= -136.7324 YYZZ= -136.7324 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.403693808718D+02 E-N=-3.724438988584D+03 KE= 1.359079787009D+03 Symmetry A KE= 3.432108114955D+02 Symmetry B1 KE= 3.386229918380D+02 Symmetry B2 KE= 3.386229918380D+02 Symmetry B3 KE= 3.386229918380D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (T2)--O -77.160935 106.047293 2 (T2)--O -77.160935 106.047293 3 (T2)--O -77.160935 106.047293 4 (A1)--O -77.160917 106.049909 5 (T2)--O -6.620900 15.695866 6 (T2)--O -6.620900 15.695866 7 (T2)--O -6.620900 15.695866 8 (A1)--O -6.620888 15.700592 9 (A1)--O -4.783341 14.713933 10 (T2)--O -4.783311 14.722202 11 (T2)--O -4.783311 14.722202 12 (T2)--O -4.783311 14.722202 13 (T1)--O -4.781084 14.724668 14 (T1)--O -4.781084 14.724668 15 (T1)--O -4.781084 14.724668 16 (T2)--O -4.781072 14.726274 17 (T2)--O -4.781072 14.726274 18 (T2)--O -4.781072 14.726274 19 (E)--O -4.781070 14.726208 20 (E)--O -4.781070 14.726208 21 (A1)--O -0.628014 1.688416 22 (T2)--O -0.547169 2.115232 23 (T2)--O -0.547169 2.115232 24 (T2)--O -0.547169 2.115232 25 (A1)--O -0.302327 1.357623 26 (T2)--O -0.266343 1.279961 27 (T2)--O -0.266343 1.279961 28 (T2)--O -0.266343 1.279961 29 (E)--O -0.241094 1.321259 30 (E)--O -0.241094 1.321259 31 (T1)--V -0.128902 1.612311 32 (T1)--V -0.128902 1.612311 33 (T1)--V -0.128902 1.612311 34 (T2)--V -0.114708 1.646615 35 (T2)--V -0.114708 1.646615 36 (T2)--V -0.114708 1.646615 37 (A1)--V 0.203540 1.679039 38 (T2)--V 0.245761 1.854957 39 (T2)--V 0.245761 1.854957 40 (T2)--V 0.245761 1.854957 41 (T2)--V 0.325160 1.703233 42 (T2)--V 0.325160 1.703233 43 (T2)--V 0.325160 1.703233 44 (E)--V 0.327740 1.942178 45 (E)--V 0.327740 1.942178 46 (T1)--V 0.342877 1.789079 47 (T1)--V 0.342877 1.789079 48 (T1)--V 0.342877 1.789079 49 (T2)--V 0.360632 1.924010 50 (T2)--V 0.360632 1.924010 51 (T2)--V 0.360632 1.924010 52 (A1)--V 0.520116 2.765007 53 (E)--V 0.610570 1.877538 54 (E)--V 0.610570 1.877538 55 (A1)--V 0.627698 1.990661 56 (T2)--V 0.630460 1.901212 57 (T2)--V 0.630460 1.901212 58 (T2)--V 0.630460 1.901212 59 (T2)--V 0.657974 1.936894 60 (T2)--V 0.657974 1.936894 61 (T2)--V 0.657974 1.936894 62 (T1)--V 0.661197 1.932127 63 (T1)--V 0.661197 1.932127 64 (T1)--V 0.661197 1.932127 65 (E)--V 0.680391 1.960129 66 (E)--V 0.680391 1.960129 67 (T1)--V 0.752708 2.026204 68 (T1)--V 0.752708 2.026204 69 (T1)--V 0.752708 2.026204 70 (T2)--V 0.906685 2.269619 71 (T2)--V 0.906685 2.269619 72 (T2)--V 0.906685 2.269619 73 (T2)--V 3.364053 10.935413 74 (T2)--V 3.364053 10.935413 75 (T2)--V 3.364053 10.935413 76 (A1)--V 3.422278 10.831478 Total kinetic energy from orbitals= 1.359079787009D+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: P4optimisation4bs46182019 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 -76.91526 2 P 1 S Cor( 2S) 1.99996 -6.77998 3 P 1 S Val( 3S) 1.95084 -0.62837 4 P 1 S Ryd( 4S) 0.00113 0.42875 5 P 1 S Ryd( 5S) 0.00000 3.36928 6 P 1 px Cor( 2p) 1.99999 -4.78138 7 P 1 px Val( 3p) 1.01407 -0.19984 8 P 1 px Ryd( 4p) 0.00049 0.33632 9 P 1 py Cor( 2p) 1.99999 -4.78138 10 P 1 py Val( 3p) 1.01407 -0.19984 11 P 1 py Ryd( 4p) 0.00049 0.33632 12 P 1 pz Cor( 2p) 1.99999 -4.78138 13 P 1 pz Val( 3p) 1.01407 -0.19984 14 P 1 pz Ryd( 4p) 0.00049 0.33632 15 P 1 dxy Ryd( 3d) 0.00098 0.67915 16 P 1 dxz Ryd( 3d) 0.00098 0.67915 17 P 1 dyz Ryd( 3d) 0.00098 0.67915 18 P 1 dx2y2 Ryd( 3d) 0.00074 0.66898 19 P 1 dz2 Ryd( 3d) 0.00074 0.66898 20 P 2 S Cor( 1S) 2.00000 -76.91526 21 P 2 S Cor( 2S) 1.99996 -6.77998 22 P 2 S Val( 3S) 1.95084 -0.62837 23 P 2 S Ryd( 4S) 0.00113 0.42875 24 P 2 S Ryd( 5S) 0.00000 3.36928 25 P 2 px Cor( 2p) 1.99999 -4.78138 26 P 2 px Val( 3p) 1.01407 -0.19984 27 P 2 px Ryd( 4p) 0.00049 0.33632 28 P 2 py Cor( 2p) 1.99999 -4.78138 29 P 2 py Val( 3p) 1.01407 -0.19984 30 P 2 py Ryd( 4p) 0.00049 0.33632 31 P 2 pz Cor( 2p) 1.99999 -4.78138 32 P 2 pz Val( 3p) 1.01407 -0.19984 33 P 2 pz Ryd( 4p) 0.00049 0.33632 34 P 2 dxy Ryd( 3d) 0.00098 0.67915 35 P 2 dxz Ryd( 3d) 0.00098 0.67915 36 P 2 dyz Ryd( 3d) 0.00098 0.67915 37 P 2 dx2y2 Ryd( 3d) 0.00074 0.66898 38 P 2 dz2 Ryd( 3d) 0.00074 0.66898 39 P 3 S Cor( 1S) 2.00000 -76.91526 40 P 3 S Cor( 2S) 1.99996 -6.77998 41 P 3 S Val( 3S) 1.95084 -0.62837 42 P 3 S Ryd( 4S) 0.00113 0.42875 43 P 3 S Ryd( 5S) 0.00000 3.36928 44 P 3 px Cor( 2p) 1.99999 -4.78138 45 P 3 px Val( 3p) 1.01407 -0.19984 46 P 3 px Ryd( 4p) 0.00049 0.33632 47 P 3 py Cor( 2p) 1.99999 -4.78138 48 P 3 py Val( 3p) 1.01407 -0.19984 49 P 3 py Ryd( 4p) 0.00049 0.33632 50 P 3 pz Cor( 2p) 1.99999 -4.78138 51 P 3 pz Val( 3p) 1.01407 -0.19984 52 P 3 pz Ryd( 4p) 0.00049 0.33632 53 P 3 dxy Ryd( 3d) 0.00098 0.67915 54 P 3 dxz Ryd( 3d) 0.00098 0.67915 55 P 3 dyz Ryd( 3d) 0.00098 0.67915 56 P 3 dx2y2 Ryd( 3d) 0.00074 0.66898 57 P 3 dz2 Ryd( 3d) 0.00074 0.66898 58 P 4 S Cor( 1S) 2.00000 -76.91526 59 P 4 S Cor( 2S) 1.99996 -6.77998 60 P 4 S Val( 3S) 1.95084 -0.62837 61 P 4 S Ryd( 4S) 0.00113 0.42875 62 P 4 S Ryd( 5S) 0.00000 3.36928 63 P 4 px Cor( 2p) 1.99999 -4.78138 64 P 4 px Val( 3p) 1.01407 -0.19984 65 P 4 px Ryd( 4p) 0.00049 0.33632 66 P 4 py Cor( 2p) 1.99999 -4.78138 67 P 4 py Val( 3p) 1.01407 -0.19984 68 P 4 py Ryd( 4p) 0.00049 0.33632 69 P 4 pz Cor( 2p) 1.99999 -4.78138 70 P 4 pz Val( 3p) 1.01407 -0.19984 71 P 4 pz Ryd( 4p) 0.00049 0.33632 72 P 4 dxy Ryd( 3d) 0.00098 0.67915 73 P 4 dxz Ryd( 3d) 0.00098 0.67915 74 P 4 dyz Ryd( 3d) 0.00098 0.67915 75 P 4 dx2y2 Ryd( 3d) 0.00074 0.66898 76 P 4 dz2 Ryd( 3d) 0.00074 0.66898 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00000 9.99994 4.99306 0.00700 15.00000 P 2 0.00000 9.99994 4.99306 0.00700 15.00000 P 3 0.00000 9.99994 4.99306 0.00700 15.00000 P 4 0.00000 9.99994 4.99306 0.00700 15.00000 ======================================================================= * Total * 0.00000 39.99975 19.97223 0.02802 60.00000 Natural Population -------------------------------------------------------- Core 39.99975 ( 99.9994% of 40) Valence 19.97223 ( 99.8612% of 20) Natural Minimal Basis 59.97198 ( 99.9533% of 60) Natural Rydberg Basis 0.02802 ( 0.0467% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.95)3p( 3.04) P 2 [core]3S( 1.95)3p( 3.04) P 3 [core]3S( 1.95)3p( 3.04) P 4 [core]3S( 1.95)3p( 3.04) 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 59.89968 0.10032 20 6 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 39.99975 ( 99.999% of 40) Valence Lewis 19.89992 ( 99.500% of 20) ================== ============================ Total Lewis 59.89968 ( 99.833% of 60) ----------------------------------------------------- Valence non-Lewis 0.08776 ( 0.146% of 60) Rydberg non-Lewis 0.01256 ( 0.021% of 60) ================== ============================ Total non-Lewis 0.10032 ( 0.167% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98388) BD ( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 0.1175 0.0049 -0.0004 0.0000 -0.6593 0.0052 0.0000 -0.6593 0.0052 0.0000 0.3401 0.0143 0.0265 -0.0037 -0.0037 0.0000 -0.0150 ( 50.00%) 0.7071* P 2 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 0.1175 0.0049 -0.0004 0.0000 0.6593 -0.0052 0.0000 0.6593 -0.0052 0.0000 0.3401 0.0143 0.0265 0.0037 0.0037 0.0000 -0.0150 2. (1.98388) BD ( 1) P 1 - P 3 ( 50.00%) 0.7071* P 1 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 0.1175 0.0049 -0.0004 0.0000 -0.6593 0.0052 0.0000 0.3401 0.0143 0.0000 -0.6593 0.0052 -0.0037 0.0265 -0.0037 0.0130 0.0075 ( 50.00%) 0.7071* P 3 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 0.1175 0.0049 -0.0004 0.0000 0.6593 -0.0052 0.0000 0.3401 0.0143 0.0000 0.6593 -0.0052 0.0037 0.0265 0.0037 0.0130 0.0075 3. (1.98388) BD ( 1) P 1 - P 4 ( 50.00%) 0.7071* P 1 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 -0.1175 -0.0049 0.0004 0.0000 -0.3401 -0.0143 0.0000 0.6593 -0.0052 0.0000 0.6593 -0.0052 0.0037 0.0037 -0.0265 0.0130 -0.0075 ( 50.00%) 0.7071* P 4 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 -0.1175 -0.0049 0.0004 0.0000 -0.3401 -0.0143 0.0000 -0.6593 0.0052 0.0000 -0.6593 0.0052 -0.0037 -0.0037 -0.0265 0.0130 -0.0075 4. (1.98388) BD ( 1) P 2 - P 3 ( 50.00%) 0.7071* P 2 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 0.1175 0.0049 -0.0004 0.0000 -0.3401 -0.0143 0.0000 0.6593 -0.0052 0.0000 -0.6593 0.0052 -0.0037 0.0037 -0.0265 -0.0130 0.0075 ( 50.00%) 0.7071* P 3 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 0.1175 0.0049 -0.0004 0.0000 -0.3401 -0.0143 0.0000 -0.6593 0.0052 0.0000 0.6593 -0.0052 0.0037 -0.0037 -0.0265 -0.0130 0.0075 5. (1.98388) BD ( 1) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 -0.1175 -0.0049 0.0004 0.0000 -0.6593 0.0052 0.0000 0.3401 0.0143 0.0000 0.6593 -0.0052 0.0037 0.0265 -0.0037 -0.0130 -0.0075 ( 50.00%) 0.7071* P 4 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 -0.1175 -0.0049 0.0004 0.0000 0.6593 -0.0052 0.0000 0.3401 0.0143 0.0000 -0.6593 0.0052 -0.0037 0.0265 0.0037 -0.0130 -0.0075 6. (1.98388) BD ( 1) P 3 - P 4 ( 50.00%) 0.7071* P 3 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 -0.1175 -0.0049 0.0004 0.0000 -0.6593 0.0052 0.0000 0.6593 -0.0052 0.0000 0.3401 0.0143 0.0265 0.0037 -0.0037 0.0000 0.0150 ( 50.00%) 0.7071* P 4 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 -0.1175 -0.0049 0.0004 0.0000 0.6593 -0.0052 0.0000 -0.6593 0.0052 0.0000 0.3401 0.0143 0.0265 -0.0037 0.0037 0.0000 0.0150 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. (1.99996) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99996) CR ( 2) P 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99999) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99996) CR ( 2) P 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99999) CR ( 3) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99999) CR ( 4) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99999) CR ( 5) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99996) CR ( 2) P 4 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99999) CR ( 3) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99999) CR ( 4) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99999) CR ( 5) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99916) LP ( 1) P 1 s( 95.85%)p 0.04( 4.15%)d 0.00( 0.00%) 0.0000 0.0000 0.9790 -0.0001 0.0001 0.0000 0.1176 0.0001 0.0000 0.1176 0.0001 0.0000 0.1176 0.0001 0.0007 0.0007 0.0007 0.0000 0.0000 28. (1.99916) LP ( 1) P 2 s( 95.85%)p 0.04( 4.15%)d 0.00( 0.00%) 0.0000 0.0000 0.9790 -0.0001 0.0001 0.0000 -0.1176 -0.0001 0.0000 -0.1176 -0.0001 0.0000 0.1176 0.0001 0.0007 -0.0007 -0.0007 0.0000 0.0000 29. (1.99916) LP ( 1) P 3 s( 95.85%)p 0.04( 4.15%)d 0.00( 0.00%) 0.0000 0.0000 0.9790 -0.0001 0.0001 0.0000 -0.1176 -0.0001 0.0000 0.1176 0.0001 0.0000 -0.1176 -0.0001 -0.0007 0.0007 -0.0007 0.0000 0.0000 30. (1.99916) LP ( 1) P 4 s( 95.85%)p 0.04( 4.15%)d 0.00( 0.00%) 0.0000 0.0000 0.9790 -0.0001 0.0001 0.0000 0.1176 0.0001 0.0000 -0.1176 -0.0001 0.0000 -0.1176 -0.0001 -0.0007 -0.0007 0.0007 0.0000 0.0000 31. (0.00157) RY*( 1) P 1 s( 74.53%)p 0.00( 0.01%)d 0.34( 25.46%) 0.0000 0.0000 0.0012 0.8633 0.0013 0.0000 -0.0013 -0.0047 0.0000 -0.0013 -0.0047 0.0000 -0.0013 -0.0047 -0.2913 -0.2913 -0.2913 0.0000 0.0000 32. (0.00042) RY*( 2) P 1 s( 0.66%)p99.99( 97.26%)d 3.14( 2.08%) 0.0000 0.0000 0.0043 0.0750 -0.0311 0.0000 -0.0119 -0.5693 0.0000 -0.0119 -0.5693 0.0000 -0.0119 -0.5693 0.0832 0.0832 0.0832 0.0000 0.0000 33. (0.00035) RY*( 3) P 1 s( 0.00%)p 1.00( 8.98%)d10.13( 91.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 -0.2004 0.0000 -0.0089 0.2216 0.0000 0.0008 -0.0212 0.0179 -0.1868 0.1690 0.9165 0.0797 34. (0.00035) RY*( 4) P 1 s( 0.00%)p 1.00( 8.98%)d10.13( 91.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0056 0.1401 0.0000 -0.0041 0.1035 0.0000 0.0097 -0.2436 0.2054 -0.0872 -0.1182 -0.0797 0.9165 35. (0.00022) RY*( 5) P 1 s( 0.00%)p 1.00( 65.23%)d 0.53( 34.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 0.5736 0.0000 -0.0093 -0.5684 0.0000 -0.0001 -0.0051 0.0028 0.3142 -0.3171 0.3852 -0.0030 36. (0.00022) RY*( 6) P 1 s( 0.00%)p 1.00( 65.23%)d 0.53( 34.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0053 -0.3252 0.0000 -0.0055 -0.3341 0.0000 0.0108 0.6593 -0.3645 0.1847 0.1798 0.0030 0.3852 37. (0.00001) RY*( 7) P 1 s( 7.91%)p 2.34( 18.53%)d 9.30( 73.56%) 38. (0.00001) RY*( 8) P 1 s( 6.42%)p 3.10( 19.92%)d11.48( 73.66%) 39. (0.00000) RY*( 9) P 1 s( 99.90%)p 0.00( 0.09%)d 0.00( 0.00%) 40. (0.00000) RY*(10) P 1 s( 10.58%)p 1.52( 16.04%)d 6.94( 73.38%) 41. (0.00157) RY*( 1) P 2 s( 74.53%)p 0.00( 0.01%)d 0.34( 25.46%) 0.0000 0.0000 0.0012 0.8633 0.0013 0.0000 0.0013 0.0047 0.0000 0.0013 0.0047 0.0000 -0.0013 -0.0047 -0.2913 0.2913 0.2913 0.0000 0.0000 42. (0.00042) RY*( 2) P 2 s( 0.66%)p99.99( 97.26%)d 3.14( 2.08%) 0.0000 0.0000 0.0043 0.0750 -0.0311 0.0000 0.0119 0.5693 0.0000 0.0119 0.5693 0.0000 -0.0119 -0.5693 0.0832 -0.0832 -0.0832 0.0000 0.0000 43. (0.00035) RY*( 3) P 2 s( 0.00%)p 1.00( 8.98%)d10.13( 91.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0080 0.2004 0.0000 0.0089 -0.2216 0.0000 0.0008 -0.0212 0.0179 0.1868 -0.1690 0.9165 0.0797 44. (0.00035) RY*( 4) P 2 s( 0.00%)p 1.00( 8.98%)d10.13( 91.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 -0.1401 0.0000 0.0041 -0.1035 0.0000 0.0097 -0.2436 0.2054 0.0872 0.1182 -0.0797 0.9165 45. (0.00022) RY*( 5) P 2 s( 0.00%)p 1.00( 65.23%)d 0.53( 34.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 0.5736 0.0000 -0.0093 -0.5684 0.0000 0.0001 0.0051 -0.0028 0.3142 -0.3171 -0.3852 0.0030 46. (0.00022) RY*( 6) P 2 s( 0.00%)p 1.00( 65.23%)d 0.53( 34.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0053 0.3252 0.0000 0.0055 0.3341 0.0000 0.0108 0.6593 -0.3645 -0.1847 -0.1798 0.0030 0.3852 47. (0.00001) RY*( 7) P 2 s( 7.91%)p 2.34( 18.53%)d 9.30( 73.56%) 48. (0.00001) RY*( 8) P 2 s( 6.42%)p 3.10( 19.92%)d11.48( 73.66%) 49. (0.00000) RY*( 9) P 2 s( 99.90%)p 0.00( 0.09%)d 0.00( 0.00%) 50. (0.00000) RY*(10) P 2 s( 10.58%)p 1.52( 16.04%)d 6.94( 73.38%) 51. (0.00157) RY*( 1) P 3 s( 74.53%)p 0.00( 0.01%)d 0.34( 25.46%) 0.0000 0.0000 0.0012 0.8633 0.0013 0.0000 0.0013 0.0047 0.0000 -0.0013 -0.0047 0.0000 0.0013 0.0047 0.2913 -0.2913 0.2913 0.0000 0.0000 52. (0.00042) RY*( 2) P 3 s( 0.66%)p99.99( 97.26%)d 3.14( 2.08%) 0.0000 0.0000 0.0043 0.0750 -0.0311 0.0000 0.0119 0.5693 0.0000 -0.0119 -0.5693 0.0000 0.0119 0.5693 -0.0832 0.0832 -0.0832 0.0000 0.0000 53. (0.00035) RY*( 3) P 3 s( 0.00%)p 1.00( 8.98%)d10.13( 91.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0080 0.2004 0.0000 -0.0089 0.2216 0.0000 -0.0008 0.0212 -0.0179 -0.1868 -0.1690 0.9165 0.0797 54. (0.00035) RY*( 4) P 3 s( 0.00%)p 1.00( 8.98%)d10.13( 91.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 -0.1401 0.0000 -0.0041 0.1035 0.0000 -0.0097 0.2436 -0.2054 -0.0872 0.1182 -0.0797 0.9165 55. (0.00022) RY*( 5) P 3 s( 0.00%)p 1.00( 65.23%)d 0.53( 34.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 0.5736 0.0000 0.0093 0.5684 0.0000 -0.0001 -0.0051 0.0028 -0.3142 -0.3171 -0.3852 0.0030 56. (0.00022) RY*( 6) P 3 s( 0.00%)p 1.00( 65.23%)d 0.53( 34.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0053 -0.3252 0.0000 0.0055 0.3341 0.0000 0.0108 0.6593 -0.3645 -0.1847 0.1798 -0.0030 -0.3852 57. (0.00001) RY*( 7) P 3 s( 7.91%)p 2.34( 18.53%)d 9.30( 73.56%) 58. (0.00001) RY*( 8) P 3 s( 6.42%)p 3.10( 19.92%)d11.48( 73.66%) 59. (0.00000) RY*( 9) P 3 s( 99.90%)p 0.00( 0.09%)d 0.00( 0.00%) 60. (0.00000) RY*(10) P 3 s( 10.58%)p 1.52( 16.04%)d 6.94( 73.38%) 61. (0.00157) RY*( 1) P 4 s( 74.53%)p 0.00( 0.01%)d 0.34( 25.46%) 0.0000 0.0000 0.0012 0.8633 0.0013 0.0000 -0.0013 -0.0047 0.0000 0.0013 0.0047 0.0000 0.0013 0.0047 0.2913 0.2913 -0.2913 0.0000 0.0000 62. (0.00042) RY*( 2) P 4 s( 0.66%)p99.99( 97.26%)d 3.14( 2.08%) 0.0000 0.0000 0.0043 0.0750 -0.0311 0.0000 -0.0119 -0.5693 0.0000 0.0119 0.5693 0.0000 0.0119 0.5693 -0.0832 -0.0832 0.0832 0.0000 0.0000 63. (0.00035) RY*( 3) P 4 s( 0.00%)p 1.00( 8.98%)d10.13( 91.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 -0.2004 0.0000 0.0089 -0.2216 0.0000 -0.0008 0.0212 -0.0179 0.1868 0.1690 0.9165 0.0797 64. (0.00035) RY*( 4) P 4 s( 0.00%)p 1.00( 8.98%)d10.13( 91.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0056 0.1401 0.0000 0.0041 -0.1035 0.0000 -0.0097 0.2436 -0.2054 0.0872 -0.1182 -0.0797 0.9165 65. (0.00022) RY*( 5) P 4 s( 0.00%)p 1.00( 65.23%)d 0.53( 34.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 0.5736 0.0000 0.0093 0.5684 0.0000 0.0001 0.0051 -0.0028 -0.3142 -0.3171 0.3852 -0.0030 66. (0.00022) RY*( 6) P 4 s( 0.00%)p 1.00( 65.23%)d 0.53( 34.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0053 0.3252 0.0000 -0.0055 -0.3341 0.0000 0.0108 0.6593 -0.3645 0.1847 -0.1798 -0.0030 -0.3852 67. (0.00001) RY*( 7) P 4 s( 7.91%)p 2.34( 18.53%)d 9.30( 73.56%) 68. (0.00001) RY*( 8) P 4 s( 6.42%)p 3.10( 19.92%)d11.48( 73.66%) 69. (0.00000) RY*( 9) P 4 s( 99.90%)p 0.00( 0.09%)d 0.00( 0.00%) 70. (0.00000) RY*(10) P 4 s( 10.58%)p 1.52( 16.04%)d 6.94( 73.38%) 71. (0.01463) BD*( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 0.1175 0.0049 -0.0004 0.0000 -0.6593 0.0052 0.0000 -0.6593 0.0052 0.0000 0.3401 0.0143 0.0265 -0.0037 -0.0037 0.0000 -0.0150 ( 50.00%) -0.7071* P 2 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 0.1175 0.0049 -0.0004 0.0000 0.6593 -0.0052 0.0000 0.6593 -0.0052 0.0000 0.3401 0.0143 0.0265 0.0037 0.0037 0.0000 -0.0150 72. (0.01463) BD*( 1) P 1 - P 3 ( 50.00%) 0.7071* P 1 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 0.1175 0.0049 -0.0004 0.0000 -0.6593 0.0052 0.0000 0.3401 0.0143 0.0000 -0.6593 0.0052 -0.0037 0.0265 -0.0037 0.0130 0.0075 ( 50.00%) -0.7071* P 3 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 0.1175 0.0049 -0.0004 0.0000 0.6593 -0.0052 0.0000 0.3401 0.0143 0.0000 0.6593 -0.0052 0.0037 0.0265 0.0037 0.0130 0.0075 73. (0.01463) BD*( 1) P 1 - P 4 ( 50.00%) 0.7071* P 1 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 0.1175 0.0049 -0.0004 0.0000 0.3401 0.0143 0.0000 -0.6593 0.0052 0.0000 -0.6593 0.0052 -0.0037 -0.0037 0.0265 -0.0130 0.0075 ( 50.00%) -0.7071* P 4 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 0.1175 0.0049 -0.0004 0.0000 0.3401 0.0143 0.0000 0.6593 -0.0052 0.0000 0.6593 -0.0052 0.0037 0.0037 0.0265 -0.0130 0.0075 74. (0.01463) BD*( 1) P 2 - P 3 ( 50.00%) 0.7071* P 2 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 0.1175 0.0049 -0.0004 0.0000 -0.3401 -0.0143 0.0000 0.6593 -0.0052 0.0000 -0.6593 0.0052 -0.0037 0.0037 -0.0265 -0.0130 0.0075 ( 50.00%) -0.7071* P 3 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 0.1175 0.0049 -0.0004 0.0000 -0.3401 -0.0143 0.0000 -0.6593 0.0052 0.0000 0.6593 -0.0052 0.0037 -0.0037 -0.0265 -0.0130 0.0075 75. (0.01463) BD*( 1) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 0.1175 0.0049 -0.0004 0.0000 0.6593 -0.0052 0.0000 -0.3401 -0.0143 0.0000 -0.6593 0.0052 -0.0037 -0.0265 0.0037 0.0130 0.0075 ( 50.00%) -0.7071* P 4 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 0.1175 0.0049 -0.0004 0.0000 -0.6593 0.0052 0.0000 -0.3401 -0.0143 0.0000 0.6593 -0.0052 0.0037 -0.0265 -0.0037 0.0130 0.0075 76. (0.01463) BD*( 1) P 3 - P 4 ( 50.00%) 0.7071* P 3 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 -0.1175 -0.0049 0.0004 0.0000 -0.6593 0.0052 0.0000 0.6593 -0.0052 0.0000 0.3401 0.0143 0.0265 0.0037 -0.0037 0.0000 0.0150 ( 50.00%) -0.7071* P 4 s( 1.38%)p71.17( 98.52%)d 0.07( 0.10%) 0.0000 0.0000 -0.1175 -0.0049 0.0004 0.0000 0.6593 -0.0052 0.0000 -0.6593 0.0052 0.0000 0.3401 0.0143 0.0265 -0.0037 0.0037 0.0000 0.0150 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 69.0 225.0 21.0 69.0 45.0 21.0 2. BD ( 1) P 1 - P 3 135.0 180.0 131.3 151.6 21.0 48.7 28.4 21.0 3. BD ( 1) P 1 - P 4 135.0 270.0 131.3 298.4 21.0 48.7 61.6 21.0 4. BD ( 1) P 2 - P 3 135.0 90.0 131.3 118.4 21.0 48.7 241.6 21.0 5. BD ( 1) P 2 - P 4 135.0 0.0 131.3 331.6 21.0 48.7 208.4 21.0 6. BD ( 1) P 3 - P 4 90.0 315.0 111.0 315.0 21.0 111.0 135.0 21.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P4) 1. BD ( 1) P 1 - P 2 1.98388 -0.28704 2. BD ( 1) P 1 - P 3 1.98388 -0.28704 3. BD ( 1) P 1 - P 4 1.98388 -0.28704 4. BD ( 1) P 2 - P 3 1.98388 -0.28704 5. BD ( 1) P 2 - P 4 1.98388 -0.28704 6. BD ( 1) P 3 - P 4 1.98388 -0.28704 7. CR ( 1) P 1 2.00000 -76.91527 8. CR ( 2) P 1 1.99996 -6.78000 9. CR ( 3) P 1 1.99999 -4.78138 10. CR ( 4) P 1 1.99999 -4.78138 11. CR ( 5) P 1 1.99999 -4.78138 12. CR ( 1) P 2 2.00000 -76.91527 13. CR ( 2) P 2 1.99996 -6.78000 14. CR ( 3) P 2 1.99999 -4.78138 15. CR ( 4) P 2 1.99999 -4.78138 16. CR ( 5) P 2 1.99999 -4.78138 17. CR ( 1) P 3 2.00000 -76.91527 18. CR ( 2) P 3 1.99996 -6.78000 19. CR ( 3) P 3 1.99999 -4.78138 20. CR ( 4) P 3 1.99999 -4.78138 21. CR ( 5) P 3 1.99999 -4.78138 22. CR ( 1) P 4 2.00000 -76.91527 23. CR ( 2) P 4 1.99996 -6.78000 24. CR ( 3) P 4 1.99999 -4.78138 25. CR ( 4) P 4 1.99999 -4.78138 26. CR ( 5) P 4 1.99999 -4.78138 27. LP ( 1) P 1 1.99916 -0.61707 28. LP ( 1) P 2 1.99916 -0.61707 29. LP ( 1) P 3 1.99916 -0.61707 30. LP ( 1) P 4 1.99916 -0.61707 31. RY*( 1) P 1 0.00157 0.42151 32. RY*( 2) P 1 0.00042 0.33955 33. RY*( 3) P 1 0.00035 0.62560 34. RY*( 4) P 1 0.00035 0.62560 35. RY*( 5) P 1 0.00022 0.48481 36. RY*( 6) P 1 0.00022 0.48481 37. RY*( 7) P 1 0.00001 0.60909 38. RY*( 8) P 1 0.00001 0.60256 39. RY*( 9) P 1 0.00000 3.36589 40. RY*( 10) P 1 0.00000 0.62069 41. RY*( 1) P 2 0.00157 0.42151 42. RY*( 2) P 2 0.00042 0.33955 43. RY*( 3) P 2 0.00035 0.62560 44. RY*( 4) P 2 0.00035 0.62560 45. RY*( 5) P 2 0.00022 0.48481 46. RY*( 6) P 2 0.00022 0.48481 47. RY*( 7) P 2 0.00001 0.60909 48. RY*( 8) P 2 0.00001 0.60256 49. RY*( 9) P 2 0.00000 3.36589 50. RY*( 10) P 2 0.00000 0.62069 51. RY*( 1) P 3 0.00157 0.42151 52. RY*( 2) P 3 0.00042 0.33955 53. RY*( 3) P 3 0.00035 0.62560 54. RY*( 4) P 3 0.00035 0.62560 55. RY*( 5) P 3 0.00022 0.48481 56. RY*( 6) P 3 0.00022 0.48481 57. RY*( 7) P 3 0.00001 0.60909 58. RY*( 8) P 3 0.00001 0.60256 59. RY*( 9) P 3 0.00000 3.36589 60. RY*( 10) P 3 0.00000 0.62069 61. RY*( 1) P 4 0.00157 0.42151 62. RY*( 2) P 4 0.00042 0.33955 63. RY*( 3) P 4 0.00035 0.62560 64. RY*( 4) P 4 0.00035 0.62560 65. RY*( 5) P 4 0.00022 0.48481 66. RY*( 6) P 4 0.00022 0.48481 67. RY*( 7) P 4 0.00001 0.60909 68. RY*( 8) P 4 0.00001 0.60256 69. RY*( 9) P 4 0.00000 3.36589 70. RY*( 10) P 4 0.00000 0.62069 71. BD*( 1) P 1 - P 2 0.01463 -0.11864 72. BD*( 1) P 1 - P 3 0.01463 -0.11864 73. BD*( 1) P 1 - P 4 0.01463 -0.11864 74. BD*( 1) P 2 - P 3 0.01463 -0.11864 75. BD*( 1) P 2 - P 4 0.01463 -0.11864 76. BD*( 1) P 3 - P 4 0.01463 -0.11864 ------------------------------- Total Lewis 59.89968 ( 99.8328%) Valence non-Lewis 0.08776 ( 0.1463%) Rydberg non-Lewis 0.01256 ( 0.0209%) ------------------------------- 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 -0.092490143 2 15 0.000000000 0.087200543 0.030830048 3 15 0.075517885 -0.043600271 0.030830048 4 15 -0.075517885 -0.043600271 0.030830048 ------------------------------------------------------------------- Cartesian Forces: Max 0.092490143 RMS 0.053399209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037758943 RMS 0.034957988 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 0.03881 R2 0.00000 0.03881 R3 0.00000 0.00000 0.03881 R4 0.00000 0.00000 0.00000 0.03881 R5 0.00000 0.00000 0.00000 0.00000 0.03881 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 0.03881 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.03553 0.03881 0.03881 0.03881 0.03881 Eigenvalues --- 0.03881 RFO step: Lambda=-7.50980208D-02 EMin= 3.55342628D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.05669467 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.19D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.61636 -0.03776 0.00000 -0.12247 -0.12247 5.49388 R2 5.61636 -0.03776 0.00000 -0.12247 -0.12247 5.49388 R3 5.61636 -0.03776 0.00000 -0.12247 -0.12247 5.49388 R4 5.61636 -0.03776 0.00000 -0.12247 -0.12247 5.49388 R5 5.61636 -0.03776 0.00000 -0.12247 -0.12247 5.49388 R6 5.61636 -0.03776 0.00000 -0.12247 -0.12247 5.49388 D1 -1.23096 0.00000 0.00000 0.00000 0.00000 -1.23096 Item Value Threshold Converged? Maximum Force 0.037759 0.000450 NO RMS Force 0.034958 0.000300 NO Maximum Displacement 0.075000 0.001800 NO RMS Displacement 0.056695 0.001200 NO Predicted change in Energy=-2.600050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 1.780312 2 15 0 0.000000 -1.678494 -0.593437 3 15 0 -1.453618 0.839247 -0.593437 4 15 0 1.453618 0.839247 -0.593437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.907237 0.000000 3 P 2.907237 2.907237 0.000000 4 P 2.907237 2.907237 2.907237 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 1.027863 1.027863 1.027863 2 15 0 -1.027863 -1.027863 1.027863 3 15 0 -1.027863 1.027863 -1.027863 4 15 0 1.027863 -1.027863 -1.027863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9304670 1.9304670 1.9304670 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 245.7279086995 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= 6.05D-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: "\\icnas2.cc.ic.ac.uk\bs4618\1styearlab\BalazsStriker_P4_optimisation4_2019.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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (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) = -1365.20901607 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0045 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 -0.093688801 2 15 0.000000000 0.088330649 0.031229600 3 15 0.076496586 -0.044165325 0.031229600 4 15 -0.076496586 -0.044165325 0.031229601 ------------------------------------------------------------------- Cartesian Forces: Max 0.093688801 RMS 0.054091255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038248293 RMS 0.035411038 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= -2.79D-02 DEPred=-2.60D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.07D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.03168 R2 -0.00713 0.03168 R3 -0.00713 -0.00713 0.03168 R4 -0.00713 -0.00713 -0.00713 0.03168 R5 -0.00713 -0.00713 -0.00713 -0.00713 0.03168 R6 -0.00713 -0.00713 -0.00713 -0.00713 -0.00713 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.03168 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00400 0.03540 0.03881 0.03881 0.03881 Eigenvalues --- 0.03881 RFO step: Lambda=-9.57078605D-02 EMin=-3.99552875D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.09258201 RMS(Int)= 0.00553336 Iteration 2 RMS(Cart)= 0.00276668 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.45D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.49388 -0.03825 0.00000 -0.20598 -0.20598 5.28790 R2 5.49388 -0.03825 0.00000 -0.20598 -0.20598 5.28790 R3 5.49388 -0.03825 0.00000 -0.20598 -0.20598 5.28790 R4 5.49388 -0.03825 0.00000 -0.20598 -0.20598 5.28790 R5 5.49388 -0.03825 0.00000 -0.20598 -0.20598 5.28790 R6 5.49388 -0.03825 0.00000 -0.20598 -0.20598 5.28790 D1 -1.23096 0.00000 0.00000 0.00000 0.00000 -1.23096 Item Value Threshold Converged? Maximum Force 0.038248 0.000450 NO RMS Force 0.035411 0.000300 NO Maximum Displacement 0.126134 0.001800 NO RMS Displacement 0.095349 0.001200 NO Predicted change in Energy=-4.777809D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 1.713564 2 15 0 0.000000 -1.615564 -0.571188 3 15 0 -1.399119 0.807782 -0.571188 4 15 0 1.399119 0.807782 -0.571188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.798239 0.000000 3 P 2.798239 2.798239 0.000000 4 P 2.798239 2.798239 2.798239 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 0.989327 0.989327 0.989327 2 15 0 -0.989327 -0.989327 0.989327 3 15 0 -0.989327 0.989327 -0.989327 4 15 0 0.989327 -0.989327 -0.989327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0837889 2.0837889 2.0837889 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 255.2996067111 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= 6.03D-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: "\\icnas2.cc.ic.ac.uk\bs4618\1styearlab\BalazsStriker_P4_optimisation4_2019.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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (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) = -1365.25649366 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0044 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 -0.094152572 2 15 0.000000000 0.088767896 0.031384191 3 15 0.076875253 -0.044383948 0.031384191 4 15 -0.076875253 -0.044383948 0.031384191 ------------------------------------------------------------------- Cartesian Forces: Max 0.094152572 RMS 0.054359013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038437627 RMS 0.035586327 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.75D-02 DEPred=-4.78D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.94D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.03219 R2 -0.00662 0.03219 R3 -0.00662 -0.00662 0.03219 R4 -0.00662 -0.00662 -0.00662 0.03219 R5 -0.00662 -0.00662 -0.00662 -0.00662 0.03219 R6 -0.00662 -0.00662 -0.00662 -0.00662 -0.00662 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.03219 D1 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00092 0.03516 0.03881 0.03881 0.03881 Eigenvalues --- 0.03881 RFO step: Lambda=-9.46132896D-02 EMin=-9.19198710D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.09258201 RMS(Int)= 0.13554947 Iteration 2 RMS(Cart)= 0.06777474 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.31D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.28790 -0.03844 0.00000 -0.34641 -0.34641 4.94149 R2 5.28790 -0.03844 0.00000 -0.34641 -0.34641 4.94149 R3 5.28790 -0.03844 0.00000 -0.34641 -0.34641 4.94149 R4 5.28790 -0.03844 0.00000 -0.34641 -0.34641 4.94149 R5 5.28790 -0.03844 0.00000 -0.34641 -0.34641 4.94149 R6 5.28790 -0.03844 0.00000 -0.34641 -0.34641 4.94149 D1 -1.23096 0.00000 0.00000 0.00000 0.00000 -1.23096 Item Value Threshold Converged? Maximum Force 0.038438 0.000450 NO RMS Force 0.035586 0.000300 NO Maximum Displacement 0.212132 0.001800 NO RMS Displacement 0.160357 0.001200 NO Predicted change in Energy=-8.022202D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 1.601309 2 15 0 0.000000 -1.509728 -0.533770 3 15 0 -1.307463 0.754864 -0.533770 4 15 0 1.307463 0.754864 -0.533770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.614926 0.000000 3 P 2.614926 2.614926 0.000000 4 P 2.614926 2.614926 2.614926 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 0.924516 0.924516 0.924516 2 15 0 -0.924516 -0.924516 0.924516 3 15 0 -0.924516 0.924516 -0.924516 4 15 0 0.924516 -0.924516 -0.924516 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3861861 2.3861861 2.3861861 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 273.1966976866 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= 5.88D-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: "\\icnas2.cc.ic.ac.uk\bs4618\1styearlab\BalazsStriker_P4_optimisation4_2019.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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T1) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T1) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (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) = -1365.33469677 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0042 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 -0.088496107 2 15 0.000000000 0.083434930 0.029498702 3 15 0.072256769 -0.041717465 0.029498702 4 15 -0.072256769 -0.041717465 0.029498702 ------------------------------------------------------------------- Cartesian Forces: Max 0.088496107 RMS 0.051093251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036128384 RMS 0.033448385 Search for a local minimum. Step number 4 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 3 4 DE= -7.82D-02 DEPred=-8.02D-02 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 9.75D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.03345 R2 -0.00536 0.03345 R3 -0.00536 -0.00536 0.03345 R4 -0.00536 -0.00536 -0.00536 0.03345 R5 -0.00536 -0.00536 -0.00536 -0.00536 0.03345 R6 -0.00536 -0.00536 -0.00536 -0.00536 -0.00536 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.03345 D1 0.00000 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Linear search step of 1.697 exceeds DXMaxT= 1.427 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09258201 RMS(Int)= 0.45626296 Iteration 2 RMS(Cart)= 0.09258201 RMS(Int)= 0.27109894 Iteration 3 RMS(Cart)= 0.09258201 RMS(Int)= 0.08593492 Iteration 4 RMS(Cart)= 0.04296746 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.99D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.94149 -0.03613 -0.69282 0.00000 -0.69282 4.24867 R2 4.94149 -0.03613 -0.69282 0.00000 -0.69282 4.24867 R3 4.94149 -0.03613 -0.69282 0.00000 -0.69282 4.24867 R4 4.94149 -0.03613 -0.69282 0.00000 -0.69282 4.24867 R5 4.94149 -0.03613 -0.69282 0.00000 -0.69282 4.24867 R6 4.94149 -0.03613 -0.69282 0.00000 -0.69282 4.24867 D1 -1.23096 0.00000 0.00000 0.00000 0.00000 -1.23096 Item Value Threshold Converged? Maximum Force 0.036128 0.000450 NO RMS Force 0.033448 0.000300 NO Maximum Displacement 0.424264 0.001800 NO RMS Displacement 0.320713 0.001200 NO Predicted change in Energy=-1.405835D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 1.376798 2 15 0 0.000000 -1.298058 -0.458933 3 15 0 -1.124151 0.649029 -0.458933 4 15 0 1.124151 0.649029 -0.458933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.248302 0.000000 3 P 2.248302 2.248302 0.000000 4 P 2.248302 2.248302 2.248302 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 0.794895 0.794895 0.794895 2 15 0 -0.794895 -0.794895 0.794895 3 15 0 -0.794895 0.794895 -0.794895 4 15 0 0.794895 -0.794895 -0.794895 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2278555 3.2278555 3.2278555 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 317.7461766623 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= 5.19D-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: "\\icnas2.cc.ic.ac.uk\bs4618\1styearlab\BalazsStriker_P4_optimisation4_2019.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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (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) = -1365.44078685 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 -0.014351942 2 15 0.000000000 0.013531140 0.004783981 3 15 0.011718311 -0.006765570 0.004783981 4 15 -0.011718311 -0.006765570 0.004783981 ------------------------------------------------------------------- Cartesian Forces: Max 0.014351942 RMS 0.008286097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005859156 RMS 0.005424524 Search for a local minimum. Step number 5 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 4 5 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.03963 R2 0.00081 0.03963 R3 0.00081 0.00081 0.03963 R4 0.00081 0.00081 0.00081 0.03963 R5 0.00081 0.00081 0.00081 0.00081 0.03963 R6 0.00081 0.00081 0.00081 0.00081 0.00081 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.03963 D1 0.00000 0.00230 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03344 0.03881 0.03881 0.03881 0.03881 Eigenvalues --- 0.04369 RFO step: Lambda= 0.00000000D+00 EMin= 3.34444278D-02 Quartic linear search produced a step of 0.08947. Iteration 1 RMS(Cart)= 0.02869277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.20D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.24867 -0.00586 -0.06198 0.00000 -0.06198 4.18669 R2 4.24867 -0.00586 -0.06198 0.00000 -0.06198 4.18669 R3 4.24867 -0.00586 -0.06198 0.00000 -0.06198 4.18669 R4 4.24867 -0.00586 -0.06198 0.00000 -0.06198 4.18669 R5 4.24867 -0.00586 -0.06198 0.00000 -0.06198 4.18669 R6 4.24867 -0.00586 -0.06198 0.00000 -0.06198 4.18669 D1 -1.23096 0.00000 0.00000 0.00000 0.00000 -1.23096 Item Value Threshold Converged? Maximum Force 0.005859 0.000450 NO RMS Force 0.005425 0.000300 NO Maximum Displacement 0.037957 0.001800 NO RMS Displacement 0.028693 0.001200 NO Predicted change in Energy=-1.675462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 1.356712 2 15 0 0.000000 -1.279120 -0.452237 3 15 0 -1.107751 0.639560 -0.452237 4 15 0 1.107751 0.639560 -0.452237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.215501 0.000000 3 P 2.215501 2.215501 0.000000 4 P 2.215501 2.215501 2.215501 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 0.783298 0.783298 0.783298 2 15 0 -0.783298 -0.783298 0.783298 3 15 0 -0.783298 0.783298 -0.783298 4 15 0 0.783298 -0.783298 -0.783298 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3241391 3.3241391 3.3241391 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 322.4503710731 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= 5.00D-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: "\\icnas2.cc.ic.ac.uk\bs4618\1styearlab\BalazsStriker_P4_optimisation4_2019.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) = -1365.44182357 A.U. after 9 cycles NFock= 9 Conv=0.17D-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 0.001064074 2 15 0.000000000 -0.001003218 -0.000354691 3 15 -0.000868812 0.000501609 -0.000354691 4 15 0.000868812 0.000501609 -0.000354691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064074 RMS 0.000614343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434406 RMS 0.000402182 Search for a local minimum. Step number 6 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 5 6 DE= -1.04D-03 DEPred=-1.68D-03 R= 6.19D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 2.4000D+00 4.5548D-01 Trust test= 6.19D-01 RLast= 1.52D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.04927 R2 0.01045 0.04927 R3 0.01045 0.01045 0.04927 R4 0.01045 0.01045 0.01045 0.04927 R5 0.01045 0.01045 0.01045 0.01045 0.04927 R6 0.01045 0.01045 0.01045 0.01045 0.01045 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.04927 D1 0.00000 0.00230 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03331 0.03881 0.03881 0.03881 0.03881 Eigenvalues --- 0.10154 RFO step: Lambda= 0.00000000D+00 EMin= 3.33084494D-02 Quartic linear search produced a step of -0.06464. Iteration 1 RMS(Cart)= 0.00185475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.73D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18669 0.00043 0.00401 0.00000 0.00401 4.19070 R2 4.18669 0.00043 0.00401 0.00000 0.00401 4.19070 R3 4.18669 0.00043 0.00401 0.00000 0.00401 4.19070 R4 4.18669 0.00043 0.00401 0.00000 0.00401 4.19070 R5 4.18669 0.00043 0.00401 0.00000 0.00401 4.19070 R6 4.18669 0.00043 0.00401 0.00000 0.00401 4.19070 D1 -1.23096 0.00000 0.00000 0.00000 0.00000 -1.23096 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000402 0.000300 NO Maximum Displacement 0.002454 0.001800 NO RMS Displacement 0.001855 0.001200 NO Predicted change in Energy=-5.553140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 1.358010 2 15 0 0.000000 -1.280344 -0.452670 3 15 0 -1.108811 0.640172 -0.452670 4 15 0 1.108811 0.640172 -0.452670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.217622 0.000000 3 P 2.217622 2.217622 0.000000 4 P 2.217622 2.217622 2.217622 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 0.784048 0.784048 0.784048 2 15 0 -0.784048 -0.784048 0.784048 3 15 0 -0.784048 0.784048 -0.784048 4 15 0 0.784048 -0.784048 -0.784048 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3177857 3.3177857 3.3177857 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 322.1420769108 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: "\\icnas2.cc.ic.ac.uk\bs4618\1styearlab\BalazsStriker_P4_optimisation4_2019.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) 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) = -1365.44182878 A.U. after 6 cycles NFock= 6 Conv=0.63D-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 -0.000000280 2 15 0.000000000 0.000000264 0.000000093 3 15 0.000000229 -0.000000132 0.000000093 4 15 -0.000000229 -0.000000132 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000280 RMS 0.000000162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000106 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -5.21D-06 DEPred=-5.55D-06 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 9.81D-03 DXNew= 2.4000D+00 2.9443D-02 Trust test= 9.39D-01 RLast= 9.81D-03 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.05042 R2 0.01161 0.05042 R3 0.01161 0.01161 0.05042 R4 0.01161 0.01161 0.01161 0.05042 R5 0.01161 0.01161 0.01161 0.01161 0.05042 R6 0.01161 0.01161 0.01161 0.01161 0.01161 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.05042 D1 0.00000 0.00230 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.03332 0.03881 0.03881 0.03881 0.03881 Eigenvalues --- 0.10845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99974 0.00026 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.15D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19070 0.00000 0.00000 0.00000 0.00000 4.19070 R2 4.19070 0.00000 0.00000 0.00000 0.00000 4.19070 R3 4.19070 0.00000 0.00000 0.00000 0.00000 4.19070 R4 4.19070 0.00000 0.00000 0.00000 0.00000 4.19070 R5 4.19070 0.00000 0.00000 0.00000 0.00000 4.19070 R6 4.19070 0.00000 0.00000 0.00000 0.00000 4.19070 D1 -1.23096 0.00000 0.00000 0.00000 0.00000 -1.23096 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-3.624422D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2176 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2176 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2176 -DE/DX = 0.0 ! ! R4 R(2,3) 2.2176 -DE/DX = 0.0 ! ! R5 R(2,4) 2.2176 -DE/DX = 0.0 ! ! R6 R(3,4) 2.2176 -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 1.358010 2 15 0 0.000000 -1.280344 -0.452670 3 15 0 -1.108811 0.640172 -0.452670 4 15 0 1.108811 0.640172 -0.452670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.217622 0.000000 3 P 2.217622 2.217622 0.000000 4 P 2.217622 2.217622 2.217622 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 0.784048 0.784048 0.784048 2 15 0 -0.784048 -0.784048 0.784048 3 15 0 -0.784048 0.784048 -0.784048 4 15 0 0.784048 -0.784048 -0.784048 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3177857 3.3177857 3.3177857 ********************************************************************** 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 -- -77.10798 -77.10798 -77.10798 -77.10796 -6.58090 Alpha occ. eigenvalues -- -6.58080 -6.58080 -6.58080 -4.74230 -4.74188 Alpha occ. eigenvalues -- -4.74188 -4.74188 -4.74058 -4.74058 -4.74054 Alpha occ. eigenvalues -- -4.74054 -4.74054 -4.74044 -4.74044 -4.74044 Alpha occ. eigenvalues -- -0.81543 -0.54741 -0.54741 -0.54741 -0.35089 Alpha occ. eigenvalues -- -0.30066 -0.30066 -0.30066 -0.27210 -0.27210 Alpha virt. eigenvalues -- -0.03763 -0.03763 -0.03763 -0.02558 -0.02558 Alpha virt. eigenvalues -- -0.02558 0.19715 0.23541 0.26366 0.26366 Alpha virt. eigenvalues -- 0.26366 0.26501 0.26501 0.30726 0.30726 Alpha virt. eigenvalues -- 0.30726 0.38549 0.38549 0.38549 0.43972 Alpha virt. eigenvalues -- 0.43972 0.43972 0.52766 0.52766 0.52766 Alpha virt. eigenvalues -- 0.54644 0.54644 0.71587 0.71587 0.71587 Alpha virt. eigenvalues -- 0.73745 0.73745 0.73745 0.77442 0.81520 Alpha virt. eigenvalues -- 0.81520 1.05660 1.05660 1.05660 1.08527 Alpha virt. eigenvalues -- 1.08527 1.08527 3.25715 3.42199 3.42199 Alpha virt. eigenvalues -- 3.42199 Molecular Orbital Coefficients: 1 2 3 4 5 (T2)--O (T2)--O (T2)--O (A1)--O (A1)--O Eigenvalues -- -77.10798 -77.10798 -77.10798 -77.10796 -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 -0.00005 -0.00003 -0.00003 -0.00239 5 2PZ -0.00003 -0.00003 -0.00005 -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 0.00022 0.00007 -0.00004 -0.00033 9 3PZ 0.00007 0.00007 0.00022 -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 -0.00066 -0.00024 -0.00007 0.00073 13 4PZ -0.00024 -0.00024 -0.00066 -0.00007 0.00073 14 5XX 0.00458 0.00466 0.00466 0.00473 -0.01012 15 5YY 0.00466 0.00458 0.00466 0.00473 -0.01012 16 5ZZ 0.00466 0.00466 0.00458 0.00473 -0.01012 17 5XY -0.00004 -0.00004 0.00003 0.00004 -0.00024 18 5XZ -0.00004 0.00003 -0.00004 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 -0.00005 0.00003 0.00003 0.00239 24 2PZ 0.00003 0.00003 -0.00005 -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 0.00022 -0.00007 0.00004 0.00033 28 3PZ -0.00007 -0.00007 0.00022 -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 -0.00066 0.00024 0.00007 -0.00073 32 4PZ 0.00024 0.00024 -0.00066 -0.00007 0.00073 33 5XX -0.00458 -0.00466 0.00466 0.00473 -0.01012 34 5YY -0.00466 -0.00458 0.00466 0.00473 -0.01012 35 5ZZ -0.00466 -0.00466 0.00458 0.00473 -0.01012 36 5XY 0.00004 0.00004 0.00003 0.00004 -0.00024 37 5XZ -0.00004 0.00003 0.00004 -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 -0.00005 0.00003 -0.00003 -0.00239 43 2PZ -0.00003 0.00003 -0.00005 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 0.00022 -0.00007 -0.00004 -0.00033 47 3PZ 0.00007 -0.00007 0.00022 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 -0.00066 0.00024 -0.00007 0.00073 51 4PZ -0.00024 0.00024 -0.00066 0.00007 -0.00073 52 5XX -0.00458 0.00466 -0.00466 0.00473 -0.01012 53 5YY -0.00466 0.00458 -0.00466 0.00473 -0.01012 54 5ZZ -0.00466 0.00466 -0.00458 0.00473 -0.01012 55 5XY -0.00004 0.00004 0.00003 -0.00004 0.00024 56 5XZ 0.00004 0.00003 0.00004 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 -0.00005 -0.00003 0.00003 0.00239 62 2PZ 0.00003 -0.00003 -0.00005 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 0.00022 0.00007 0.00004 0.00033 66 3PZ -0.00007 0.00007 0.00022 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 -0.00066 -0.00024 0.00007 -0.00073 70 4PZ 0.00024 -0.00024 -0.00066 0.00007 -0.00073 71 5XX 0.00458 -0.00466 -0.00466 0.00473 -0.01012 72 5YY 0.00466 -0.00458 -0.00466 0.00473 -0.01012 73 5ZZ 0.00466 -0.00466 -0.00458 0.00473 -0.01012 74 5XY 0.00004 -0.00004 0.00003 -0.00004 0.00024 75 5XZ 0.00004 0.00003 -0.00004 -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 -- -6.58080 -6.58080 -6.58080 -4.74230 -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 0.00471 3 2PX -0.00224 -0.00233 -0.00233 0.28630 0.30451 4 2PY -0.00233 -0.00224 -0.00233 0.28630 0.24553 5 2PZ -0.00233 -0.00233 -0.00224 0.28630 0.30451 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 -0.00107 -0.00064 0.00792 0.00840 9 3PZ -0.00064 -0.00064 -0.00107 0.00792 0.00897 10 4S -0.01556 -0.01556 -0.01556 -0.00035 -0.00065 11 4PX 0.00414 0.00168 0.00168 -0.00265 -0.00237 12 4PY 0.00168 0.00414 0.00168 -0.00265 -0.00183 13 4PZ 0.00168 0.00168 0.00414 -0.00265 -0.00237 14 5XX -0.00918 -0.00956 -0.00956 0.00102 0.00017 15 5YY -0.00956 -0.00918 -0.00956 0.00102 -0.00077 16 5ZZ -0.00956 -0.00956 -0.00918 0.00102 0.00017 17 5XY 0.00025 0.00025 -0.00011 0.00014 -0.00103 18 5XZ 0.00025 -0.00011 0.00025 0.00014 0.00003 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 -0.00471 22 2PX -0.00224 -0.00233 0.00233 -0.28630 0.30451 23 2PY -0.00233 -0.00224 0.00233 -0.28630 0.24553 24 2PZ 0.00233 0.00233 -0.00224 0.28630 -0.30451 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 -0.00107 0.00064 -0.00792 0.00840 28 3PZ 0.00064 0.00064 -0.00107 0.00792 -0.00897 29 4S 0.01556 0.01556 -0.01556 -0.00035 0.00065 30 4PX 0.00414 0.00168 -0.00168 0.00265 -0.00237 31 4PY 0.00168 0.00414 -0.00168 0.00265 -0.00183 32 4PZ -0.00168 -0.00168 0.00414 -0.00265 0.00237 33 5XX 0.00918 0.00956 -0.00956 0.00102 -0.00017 34 5YY 0.00956 0.00918 -0.00956 0.00102 0.00077 35 5ZZ 0.00956 0.00956 -0.00918 0.00102 -0.00017 36 5XY -0.00025 -0.00025 -0.00011 0.00014 0.00103 37 5XZ 0.00025 -0.00011 -0.00025 -0.00014 0.00003 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 0.00471 41 2PX -0.00224 0.00233 -0.00233 -0.28630 -0.30451 42 2PY 0.00233 -0.00224 0.00233 0.28630 0.24553 43 2PZ -0.00233 0.00233 -0.00224 -0.28630 -0.30451 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 -0.00107 0.00064 0.00792 0.00840 47 3PZ -0.00064 0.00064 -0.00107 -0.00792 -0.00897 48 4S 0.01556 -0.01556 0.01556 -0.00035 -0.00065 49 4PX 0.00414 -0.00168 0.00168 0.00265 0.00237 50 4PY -0.00168 0.00414 -0.00168 -0.00265 -0.00183 51 4PZ 0.00168 -0.00168 0.00414 0.00265 0.00237 52 5XX 0.00918 -0.00956 0.00956 0.00102 0.00017 53 5YY 0.00956 -0.00918 0.00956 0.00102 -0.00077 54 5ZZ 0.00956 -0.00956 0.00918 0.00102 0.00017 55 5XY 0.00025 -0.00025 -0.00011 -0.00014 0.00103 56 5XZ -0.00025 -0.00011 -0.00025 0.00014 0.00003 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 -0.00471 60 2PX -0.00224 0.00233 0.00233 0.28630 -0.30451 61 2PY 0.00233 -0.00224 -0.00233 -0.28630 0.24553 62 2PZ 0.00233 -0.00233 -0.00224 -0.28630 0.30451 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 -0.00107 -0.00064 -0.00792 0.00840 66 3PZ 0.00064 -0.00064 -0.00107 -0.00792 0.00897 67 4S -0.01556 0.01556 0.01556 -0.00035 0.00065 68 4PX 0.00414 -0.00168 -0.00168 -0.00265 0.00237 69 4PY -0.00168 0.00414 0.00168 0.00265 -0.00183 70 4PZ -0.00168 0.00168 0.00414 0.00265 -0.00237 71 5XX -0.00918 0.00956 0.00956 0.00102 -0.00017 72 5YY -0.00956 0.00918 0.00956 0.00102 0.00077 73 5ZZ -0.00956 0.00956 0.00918 0.00102 -0.00017 74 5XY -0.00025 0.00025 -0.00011 -0.00014 -0.00103 75 5XZ -0.00025 -0.00011 0.00025 -0.00014 0.00003 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 0.00471 0.00471 0.00000 0.00000 0.00062 3 2PX 0.30451 0.24553 0.37934 -0.14191 0.43075 4 2PY 0.30451 0.30451 -0.31257 -0.25756 -0.17386 5 2PZ 0.24553 0.30451 -0.06677 0.39947 -0.17386 6 3S -0.00008 -0.00008 0.00000 0.00000 0.00150 7 3PX 0.00897 0.00840 0.01049 -0.00392 0.01269 8 3PY 0.00897 0.00897 -0.00864 -0.00712 -0.00457 9 3PZ 0.00840 0.00897 -0.00185 0.01104 -0.00457 10 4S -0.00065 -0.00065 0.00000 0.00000 -0.00329 11 4PX -0.00237 -0.00183 -0.00321 0.00120 -0.00116 12 4PY -0.00237 -0.00237 0.00264 0.00218 0.00240 13 4PZ -0.00183 -0.00237 0.00056 -0.00338 0.00240 14 5XX 0.00017 -0.00077 -0.00022 0.00008 -0.00062 15 5YY 0.00017 0.00017 0.00018 0.00015 -0.00016 16 5ZZ -0.00077 0.00017 0.00004 -0.00023 -0.00016 17 5XY 0.00003 -0.00103 0.00002 -0.00013 -0.00050 18 5XZ -0.00103 -0.00103 0.00011 0.00009 -0.00050 19 5YZ -0.00103 0.00003 -0.00013 0.00005 0.00001 20 2 P 1S -0.00119 0.00119 0.00000 0.00000 0.00009 21 2S 0.00471 -0.00471 0.00000 0.00000 -0.00062 22 2PX -0.30451 0.24553 -0.37934 0.14191 0.43075 23 2PY -0.30451 0.30451 0.31257 0.25756 -0.17386 24 2PZ 0.24553 -0.30451 -0.06677 0.39947 0.17386 25 3S -0.00008 0.00008 0.00000 0.00000 -0.00150 26 3PX -0.00897 0.00840 -0.01049 0.00392 0.01269 27 3PY -0.00897 0.00897 0.00864 0.00712 -0.00457 28 3PZ 0.00840 -0.00897 -0.00185 0.01104 0.00457 29 4S -0.00065 0.00065 0.00000 0.00000 0.00329 30 4PX 0.00237 -0.00183 0.00321 -0.00120 -0.00116 31 4PY 0.00237 -0.00237 -0.00264 -0.00218 0.00240 32 4PZ -0.00183 0.00237 0.00056 -0.00338 -0.00240 33 5XX 0.00017 0.00077 -0.00022 0.00008 0.00062 34 5YY 0.00017 -0.00017 0.00018 0.00015 0.00016 35 5ZZ -0.00077 -0.00017 0.00004 -0.00023 0.00016 36 5XY 0.00003 0.00103 0.00002 -0.00013 0.00050 37 5XZ 0.00103 -0.00103 -0.00011 -0.00009 -0.00050 38 5YZ 0.00103 0.00003 0.00013 -0.00005 0.00001 39 3 P 1S 0.00119 0.00119 0.00000 0.00000 0.00009 40 2S -0.00471 -0.00471 0.00000 0.00000 -0.00062 41 2PX 0.30451 0.24553 -0.37934 0.14191 0.43075 42 2PY -0.30451 -0.30451 -0.31257 -0.25756 0.17386 43 2PZ 0.24553 0.30451 0.06677 -0.39947 -0.17386 44 3S 0.00008 0.00008 0.00000 0.00000 -0.00150 45 3PX 0.00897 0.00840 -0.01049 0.00392 0.01269 46 3PY -0.00897 -0.00897 -0.00864 -0.00712 0.00457 47 3PZ 0.00840 0.00897 0.00185 -0.01104 -0.00457 48 4S 0.00065 0.00065 0.00000 0.00000 0.00329 49 4PX -0.00237 -0.00183 0.00321 -0.00120 -0.00116 50 4PY 0.00237 0.00237 0.00264 0.00218 -0.00240 51 4PZ -0.00183 -0.00237 -0.00056 0.00338 0.00240 52 5XX -0.00017 0.00077 -0.00022 0.00008 0.00062 53 5YY -0.00017 -0.00017 0.00018 0.00015 0.00016 54 5ZZ 0.00077 -0.00017 0.00004 -0.00023 0.00016 55 5XY 0.00003 -0.00103 -0.00002 0.00013 -0.00050 56 5XZ 0.00103 0.00103 0.00011 0.00009 0.00050 57 5YZ -0.00103 0.00003 0.00013 -0.00005 0.00001 58 4 P 1S 0.00119 -0.00119 0.00000 0.00000 -0.00009 59 2S -0.00471 0.00471 0.00000 0.00000 0.00062 60 2PX -0.30451 0.24553 0.37934 -0.14191 0.43075 61 2PY 0.30451 -0.30451 0.31257 0.25756 0.17386 62 2PZ 0.24553 -0.30451 0.06677 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0.00000 0.35062 5 2PZ -0.17386 0.43075 0.00000 -0.35062 -0.35062 6 3S 0.00150 0.00150 0.00000 0.00000 0.00000 7 3PX -0.00457 -0.00457 0.01056 0.01056 0.00000 8 3PY 0.01269 -0.00457 -0.01056 0.00000 0.01056 9 3PZ -0.00457 0.01269 0.00000 -0.01056 -0.01056 10 4S -0.00329 -0.00329 0.00000 0.00000 0.00000 11 4PX 0.00240 0.00240 -0.00447 -0.00447 0.00000 12 4PY -0.00116 0.00240 0.00447 0.00000 -0.00447 13 4PZ 0.00240 -0.00116 0.00000 0.00447 0.00447 14 5XX -0.00016 -0.00016 -0.00064 -0.00064 0.00000 15 5YY -0.00062 -0.00016 0.00064 0.00000 -0.00064 16 5ZZ -0.00016 -0.00062 0.00000 0.00064 0.00064 17 5XY -0.00050 0.00001 0.00000 -0.00057 -0.00057 18 5XZ 0.00001 -0.00050 -0.00057 0.00000 0.00057 19 5YZ -0.00050 -0.00050 0.00057 0.00057 0.00000 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 -0.17386 0.17386 -0.35062 0.35062 0.00000 23 2PY 0.43075 0.17386 0.35062 0.00000 0.35062 24 2PZ 0.17386 0.43075 0.00000 0.35062 0.35062 25 3S 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Eigenvalues -- 0.26366 0.26501 0.26501 0.30726 0.30726 1 1 P 1S -0.01487 0.00000 0.00000 0.00452 0.00452 2 2S 0.04733 0.00000 0.00000 0.00161 0.00161 3 2PX 0.07296 0.09175 -0.01217 0.16761 0.01495 4 2PY 0.07296 -0.05641 -0.07337 0.01495 0.16761 5 2PZ -0.00055 -0.03534 0.08554 0.01495 0.01495 6 3S -0.27257 0.00000 0.00000 0.12249 0.12249 7 3PX -0.35134 -0.42690 0.05661 -0.67367 -0.04321 8 3PY -0.35134 0.26247 0.34140 -0.04321 -0.67367 9 3PZ 0.01634 0.16443 -0.39801 -0.04321 -0.04321 10 4S -0.07012 0.00000 0.00000 -0.81885 -0.81885 11 4PX 0.53716 0.52166 -0.06917 0.85025 0.14896 12 4PY 0.53716 -0.32073 -0.41718 0.14896 0.85025 13 4PZ 0.26660 -0.20092 0.48636 0.14896 0.14896 14 5XX 0.05650 0.10184 -0.01350 0.00671 0.00324 15 5YY 0.05650 -0.06261 -0.08144 0.00324 0.00671 16 5ZZ -0.06611 -0.03922 0.09494 0.00324 0.00324 17 5XY 0.11274 0.03921 -0.09491 -0.03645 -0.03645 18 5XZ 0.00070 0.06259 0.08141 -0.03645 -0.01346 19 5YZ 0.00070 -0.10179 0.01350 -0.01346 -0.03645 20 2 P 1S -0.01487 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0.00000 0.00000 0.00000 51 4PZ 0.00000 0.00000 -0.00688 0.00000 0.00000 52 5XX 0.00000 0.00000 0.00000 -0.00972 0.00000 53 5YY 0.00000 0.00000 0.00000 -0.00972 0.00000 54 5ZZ 0.00000 0.00000 0.00000 -0.00972 0.00000 55 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 P 1S 0.00000 0.00000 0.00000 0.00000 0.00001 59 2S 0.00000 0.00000 0.00000 0.00017 -0.00020 60 2PX 0.00000 0.00000 0.00000 -0.00008 -0.00060 61 2PY 0.00000 0.00000 0.00000 -0.00008 -0.00081 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S -0.00008 -0.00008 0.00000 -0.00709 0.00410 64 3PX -0.00060 -0.00081 0.00000 0.00410 0.02120 65 3PY -0.00081 -0.00060 0.00000 0.00410 0.03427 66 3PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 67 4S 0.00008 0.00008 0.00000 -0.02137 -0.00537 68 4PX -0.00037 -0.00046 0.00000 -0.00723 0.00572 69 4PY -0.00046 -0.00037 0.00000 -0.00723 0.01244 70 4PZ 0.00000 0.00000 0.00008 0.00000 0.00000 71 5XX 0.00000 -0.00005 0.00000 0.00050 -0.00034 72 5YY -0.00005 0.00000 0.00000 0.00050 0.00502 73 5ZZ 0.00000 0.00000 0.00000 -0.00022 -0.00080 74 5XY -0.00006 -0.00006 0.00000 0.00194 0.00326 75 5XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 76 5YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 46 47 48 49 50 46 3PY 0.49813 47 3PZ 0.00000 0.49813 48 4S 0.00000 0.00000 0.43440 49 4PX 0.00000 0.00000 0.00000 0.09828 50 4PY 0.13341 0.00000 0.00000 0.00000 0.09828 51 4PZ 0.00000 0.13341 0.00000 0.00000 0.00000 52 5XX 0.00000 0.00000 -0.00465 0.00000 0.00000 53 5YY 0.00000 0.00000 -0.00465 0.00000 0.00000 54 5ZZ 0.00000 0.00000 -0.00465 0.00000 0.00000 55 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 P 1S 0.00001 0.00000 -0.00007 -0.00004 -0.00004 59 2S -0.00020 0.00000 0.00213 0.00134 0.00134 60 2PX -0.00081 0.00000 0.00008 -0.00037 -0.00046 61 2PY -0.00060 0.00000 0.00008 -0.00046 -0.00037 62 2PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 63 3S 0.00410 0.00000 -0.02137 -0.00723 -0.00723 64 3PX 0.03427 0.00000 -0.00537 0.00572 0.01244 65 3PY 0.02120 0.00000 -0.00537 0.01244 0.00572 66 3PZ 0.00000 0.00454 0.00000 0.00000 0.00000 67 4S -0.00537 0.00000 -0.01487 -0.00941 -0.00941 68 4PX 0.01244 0.00000 -0.00941 -0.00242 0.00414 69 4PY 0.00572 0.00000 -0.00941 0.00414 -0.00242 70 4PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 71 5XX 0.00502 0.00000 0.00047 0.00033 0.00399 72 5YY -0.00034 0.00000 0.00047 0.00399 0.00033 73 5ZZ -0.00080 0.00000 -0.00180 -0.00275 -0.00275 74 5XY 0.00326 0.00000 0.00034 0.00041 0.00041 75 5XZ 0.00000 0.00098 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00098 0.00000 0.00000 0.00000 51 52 53 54 55 51 4PZ 0.09828 52 5XX 0.00000 0.00747 53 5YY 0.00000 -0.00053 0.00747 54 5ZZ 0.00000 -0.00053 -0.00053 0.00747 55 5XY 0.00000 0.00000 0.00000 0.00000 0.00700 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 -0.00001 -0.00001 0.00000 -0.00005 60 2PX 0.00000 0.00000 -0.00005 0.00000 -0.00006 61 2PY 0.00000 -0.00005 0.00000 0.00000 -0.00006 62 2PZ 0.00008 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00050 0.00050 -0.00022 0.00194 64 3PX 0.00000 -0.00034 0.00502 -0.00080 0.00326 65 3PY 0.00000 0.00502 -0.00034 -0.00080 0.00326 66 3PZ -0.00007 0.00000 0.00000 0.00000 0.00000 67 4S 0.00000 0.00047 0.00047 -0.00180 0.00034 68 4PX 0.00000 0.00033 0.00399 -0.00275 0.00041 69 4PY 0.00000 0.00399 0.00033 -0.00275 0.00041 70 4PZ -0.00075 0.00000 0.00000 0.00000 0.00000 71 5XX 0.00000 -0.00013 0.00054 -0.00002 0.00014 72 5YY 0.00000 0.00054 -0.00013 -0.00002 0.00014 73 5ZZ 0.00000 -0.00002 -0.00002 0.00001 -0.00001 74 5XY 0.00000 0.00014 0.00014 -0.00001 0.00074 75 5XZ 0.00043 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00043 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 5XZ 0.00700 57 5YZ 0.00000 0.00700 58 4 P 1S 0.00000 0.00000 2.14657 59 2S 0.00000 0.00000 -0.15068 2.33767 60 2PX 0.00000 0.00000 0.00000 0.00000 2.03935 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 63 3S 0.00000 0.00000 0.00006 -0.10185 0.00000 64 3PX 0.00000 0.00000 0.00000 0.00000 -0.03912 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PZ 0.00098 0.00098 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.00289 -0.09102 0.00000 68 4PX 0.00000 0.00000 0.00000 0.00000 -0.00688 69 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 4PZ 0.00043 0.00043 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 0.00007 -0.00551 0.00000 72 5YY 0.00000 0.00000 0.00007 -0.00551 0.00000 73 5ZZ 0.00000 0.00000 0.00007 -0.00551 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00014 0.00009 0.00000 0.00000 0.00000 76 5YZ 0.00009 0.00014 0.00000 0.00000 0.00000 61 62 63 64 65 61 2PY 2.03935 62 2PZ 0.00000 2.03935 63 3S 0.00000 0.00000 1.05672 64 3PX 0.00000 0.00000 0.00000 0.49813 65 3PY -0.03912 0.00000 0.00000 0.00000 0.49813 66 3PZ 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 0.13341 0.00000 69 4PY -0.00688 0.00000 0.00000 0.00000 0.13341 70 4PZ 0.00000 -0.00688 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 -0.00972 0.00000 0.00000 72 5YY 0.00000 0.00000 -0.00972 0.00000 0.00000 73 5ZZ 0.00000 0.00000 -0.00972 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 0.49813 67 4S 0.00000 0.43440 68 4PX 0.00000 0.00000 0.09828 69 4PY 0.00000 0.00000 0.00000 0.09828 70 4PZ 0.13341 0.00000 0.00000 0.00000 0.09828 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 1.35227 7 3PX 0.75458 8 3PY 0.75458 9 3PZ 0.75458 10 4S 0.66249 11 4PX 0.23625 12 4PY 0.23625 13 4PZ 0.23625 14 5XX -0.00168 15 5YY -0.00168 16 5ZZ -0.00168 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 1.35227 26 3PX 0.75458 27 3PY 0.75458 28 3PZ 0.75458 29 4S 0.66249 30 4PX 0.23625 31 4PY 0.23625 32 4PZ 0.23625 33 5XX -0.00168 34 5YY -0.00168 35 5ZZ -0.00168 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 1.35227 45 3PX 0.75458 46 3PY 0.75458 47 3PZ 0.75458 48 4S 0.66249 49 4PX 0.23625 50 4PY 0.23625 51 4PZ 0.23625 52 5XX -0.00168 53 5YY -0.00168 54 5ZZ -0.00168 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 1.35227 64 3PX 0.75458 65 3PY 0.75458 66 3PZ 0.75458 67 4S 0.66249 68 4PX 0.23625 69 4PY 0.23625 70 4PZ 0.23625 71 5XX -0.00168 72 5YY -0.00168 73 5ZZ -0.00168 74 5XY 0.02071 75 5XZ 0.02071 76 5YZ 0.02071 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.692227 0.102591 0.102591 0.102591 2 P 0.102591 14.692227 0.102591 0.102591 3 P 0.102591 0.102591 14.692227 0.102591 4 P 0.102591 0.102591 0.102591 14.692227 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): = 510.3720 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= -51.6620 YY= -51.6620 ZZ= -51.6620 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= -2.4341 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -266.5346 YYYY= -266.5346 ZZZZ= -266.5346 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -88.5493 XXZZ= -88.5493 YYZZ= -88.5493 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.221420769108D+02 E-N=-3.891015272590D+03 KE= 1.360980413171D+03 Symmetry A KE= 3.442416299148D+02 Symmetry B1 KE= 3.389129277519D+02 Symmetry B2 KE= 3.389129277519D+02 Symmetry B3 KE= 3.389129277519D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (T2)--O -77.107985 106.044253 2 (T2)--O -77.107985 106.044253 3 (T2)--O -77.107985 106.044253 4 (A1)--O -77.107962 106.047392 5 (A1)--O -6.580896 15.681104 6 (T2)--O -6.580800 15.678299 7 (T2)--O -6.580800 15.678299 8 (T2)--O -6.580800 15.678299 9 (A1)--O -4.742301 14.707970 10 (T2)--O -4.741877 14.702823 11 (T2)--O -4.741877 14.702823 12 (T2)--O -4.741877 14.702823 13 (E)--O -4.740575 14.716634 14 (E)--O -4.740575 14.716634 15 (T2)--O -4.740538 14.714489 16 (T2)--O -4.740538 14.714489 17 (T2)--O -4.740538 14.714489 18 (T1)--O -4.740443 14.709009 19 (T1)--O -4.740443 14.709009 20 (T1)--O -4.740443 14.709009 21 (A1)--O -0.815429 1.667854 22 (T2)--O -0.547412 1.972596 23 (T2)--O -0.547412 1.972596 24 (T2)--O -0.547412 1.972596 25 (A1)--O -0.350892 1.582388 26 (T2)--O -0.300664 1.634995 27 (T2)--O -0.300664 1.634995 28 (T2)--O -0.300664 1.634995 29 (E)--O -0.272095 1.500419 30 (E)--O -0.272095 1.500419 31 (T1)--V -0.037627 1.602827 32 (T1)--V -0.037627 1.602827 33 (T1)--V -0.037627 1.602827 34 (T2)--V -0.025582 1.431280 35 (T2)--V -0.025582 1.431280 36 (T2)--V -0.025582 1.431280 37 (A1)--V 0.197146 1.008793 38 (A1)--V 0.235415 1.791087 39 (T2)--V 0.263662 1.506421 40 (T2)--V 0.263662 1.506421 41 (T2)--V 0.263662 1.506421 42 (E)--V 0.265009 1.469531 43 (E)--V 0.265009 1.469531 44 (T2)--V 0.307262 2.478548 45 (T2)--V 0.307262 2.478548 46 (T2)--V 0.307262 2.478548 47 (T1)--V 0.385492 2.089169 48 (T1)--V 0.385492 2.089169 49 (T1)--V 0.385492 2.089169 50 (T2)--V 0.439724 1.658397 51 (T2)--V 0.439724 1.658397 52 (T2)--V 0.439724 1.658397 53 (T2)--V 0.527661 2.026485 54 (T2)--V 0.527661 2.026485 55 (T2)--V 0.527661 2.026485 56 (E)--V 0.546439 2.001386 57 (E)--V 0.546439 2.001386 58 (T2)--V 0.715869 2.139907 59 (T2)--V 0.715869 2.139907 60 (T2)--V 0.715869 2.139907 61 (T1)--V 0.737454 2.032781 62 (T1)--V 0.737454 2.032781 63 (T1)--V 0.737454 2.032781 64 (A1)--V 0.774415 2.509026 65 (E)--V 0.815201 2.112179 66 (E)--V 0.815201 2.112179 67 (T1)--V 1.056599 2.506430 68 (T1)--V 1.056599 2.506430 69 (T1)--V 1.056599 2.506430 70 (T2)--V 1.085266 2.575163 71 (T2)--V 1.085266 2.575163 72 (T2)--V 1.085266 2.575163 73 (A1)--V 3.257150 10.945603 74 (T2)--V 3.421990 11.010358 75 (T2)--V 3.421990 11.010358 76 (T2)--V 3.421990 11.010358 Total kinetic energy from orbitals= 1.360980413171D+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: P4optimisation4bs46182019 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 -76.62683 2 P 1 S Cor( 2S) 1.99949 -6.88282 3 P 1 S Val( 3S) 1.78749 -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 -4.73881 7 P 1 px Val( 3p) 1.05307 -0.19056 8 P 1 px Ryd( 4p) 0.00159 0.32221 9 P 1 py Cor( 2p) 1.99993 -4.73881 10 P 1 py Val( 3p) 1.05307 -0.19056 11 P 1 py Ryd( 4p) 0.00159 0.32221 12 P 1 pz Cor( 2p) 1.99993 -4.73881 13 P 1 pz Val( 3p) 1.05307 -0.19056 14 P 1 pz Ryd( 4p) 0.00159 0.32221 15 P 1 dxy Ryd( 3d) 0.00963 0.73895 16 P 1 dxz Ryd( 3d) 0.00963 0.73895 17 P 1 dyz Ryd( 3d) 0.00963 0.73895 18 P 1 dx2y2 Ryd( 3d) 0.00671 0.70635 19 P 1 dz2 Ryd( 3d) 0.00671 0.70635 20 P 2 S Cor( 1S) 2.00000 -76.62683 21 P 2 S Cor( 2S) 1.99949 -6.88282 22 P 2 S Val( 3S) 1.78749 -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 -4.73881 26 P 2 px Val( 3p) 1.05307 -0.19056 27 P 2 px Ryd( 4p) 0.00159 0.32221 28 P 2 py Cor( 2p) 1.99993 -4.73881 29 P 2 py Val( 3p) 1.05307 -0.19056 30 P 2 py Ryd( 4p) 0.00159 0.32221 31 P 2 pz Cor( 2p) 1.99993 -4.73881 32 P 2 pz Val( 3p) 1.05307 -0.19056 33 P 2 pz Ryd( 4p) 0.00159 0.32221 34 P 2 dxy Ryd( 3d) 0.00963 0.73895 35 P 2 dxz Ryd( 3d) 0.00963 0.73895 36 P 2 dyz Ryd( 3d) 0.00963 0.73895 37 P 2 dx2y2 Ryd( 3d) 0.00671 0.70635 38 P 2 dz2 Ryd( 3d) 0.00671 0.70635 39 P 3 S Cor( 1S) 2.00000 -76.62683 40 P 3 S Cor( 2S) 1.99949 -6.88282 41 P 3 S Val( 3S) 1.78749 -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 -4.73881 45 P 3 px Val( 3p) 1.05307 -0.19056 46 P 3 px Ryd( 4p) 0.00159 0.32221 47 P 3 py Cor( 2p) 1.99993 -4.73881 48 P 3 py Val( 3p) 1.05307 -0.19056 49 P 3 py Ryd( 4p) 0.00159 0.32221 50 P 3 pz Cor( 2p) 1.99993 -4.73881 51 P 3 pz Val( 3p) 1.05307 -0.19056 52 P 3 pz Ryd( 4p) 0.00159 0.32221 53 P 3 dxy Ryd( 3d) 0.00963 0.73895 54 P 3 dxz Ryd( 3d) 0.00963 0.73895 55 P 3 dyz Ryd( 3d) 0.00963 0.73895 56 P 3 dx2y2 Ryd( 3d) 0.00671 0.70635 57 P 3 dz2 Ryd( 3d) 0.00671 0.70635 58 P 4 S Cor( 1S) 2.00000 -76.62683 59 P 4 S Cor( 2S) 1.99949 -6.88282 60 P 4 S Val( 3S) 1.78749 -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 -4.73881 64 P 4 px Val( 3p) 1.05307 -0.19056 65 P 4 px Ryd( 4p) 0.00159 0.32221 66 P 4 py Cor( 2p) 1.99993 -4.73881 67 P 4 py Val( 3p) 1.05307 -0.19056 68 P 4 py Ryd( 4p) 0.00159 0.32221 69 P 4 pz Cor( 2p) 1.99993 -4.73881 70 P 4 pz Val( 3p) 1.05307 -0.19056 71 P 4 pz Ryd( 4p) 0.00159 0.32221 72 P 4 dxy Ryd( 3d) 0.00963 0.73895 73 P 4 dxz Ryd( 3d) 0.00963 0.73895 74 P 4 dyz Ryd( 3d) 0.00963 0.73895 75 P 4 dx2y2 Ryd( 3d) 0.00671 0.70635 76 P 4 dz2 Ryd( 3d) 0.00671 0.70635 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00000 9.99929 4.94670 0.05401 15.00000 P 2 0.00000 9.99929 4.94670 0.05401 15.00000 P 3 0.00000 9.99929 4.94670 0.05401 15.00000 P 4 0.00000 9.99929 4.94670 0.05401 15.00000 ======================================================================= * Total * 0.00000 39.99715 19.78681 0.21604 60.00000 Natural Population -------------------------------------------------------- Core 39.99715 ( 99.9929% of 40) Valence 19.78681 ( 98.9340% of 20) Natural Minimal Basis 59.78396 ( 99.6399% of 60) Natural Rydberg Basis 0.21604 ( 0.3601% 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 59.88388 0.11612 20 6 0 4 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 39.99715 ( 99.993% of 40) Valence Lewis 19.88673 ( 99.434% of 20) ================== ============================ Total Lewis 59.88388 ( 99.806% of 60) ----------------------------------------------------- Valence non-Lewis 0.03644 ( 0.061% of 60) Rydberg non-Lewis 0.07967 ( 0.133% of 60) ================== ============================ Total non-Lewis 0.11612 ( 0.194% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98482) 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 0.2500 -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 0.2500 -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. (1.98482) 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 0.2500 -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 0.2500 -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 3. (1.98482) 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 -0.2500 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 -0.2500 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 4. (1.98482) 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 0.2500 -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 0.2500 -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 5. (1.98482) 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 -0.2500 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 -0.2500 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 6. (1.98482) 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 -0.2500 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 -0.2500 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( 81.21%)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( 81.21%)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( 81.21%)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( 81.21%)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( 31.46%)p 0.46( 14.36%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5603 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 3.91( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 -0.3151 0.0000 -0.0160 0.3220 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 3.91( 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 -0.1724 -0.0149 0.7931 34. (0.00097) RY*( 4) P 1 s( 50.81%)p 0.89( 44.98%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7034 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( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 -0.1083 0.0000 -0.0711 0.3263 0.0000 0.0475 -0.2180 -0.4722 0.7068 -0.2346 0.1668 0.1449 36. (0.00055) RY*( 6) P 1 s( 0.00%)p 1.00( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0684 0.3143 0.0000 0.0138 -0.0633 0.0000 0.0546 -0.2509 -0.5435 -0.1372 0.6807 -0.1449 0.1668 37. (0.00004) RY*( 7) P 1 s( 18.09%)p 2.27( 41.10%)d 2.26( 40.81%) 38. (0.00002) RY*( 8) P 1 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 39. (0.00002) RY*( 9) P 1 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 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( 31.46%)p 0.46( 14.36%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5603 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 3.91( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 0.3151 0.0000 0.0160 -0.3220 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 3.91( 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 0.1724 -0.0149 0.7931 44. (0.00097) RY*( 4) P 2 s( 50.81%)p 0.89( 44.98%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7034 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( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 -0.1083 0.0000 -0.0711 0.3263 0.0000 -0.0475 0.2180 0.4722 0.7068 -0.2346 -0.1668 -0.1449 46. (0.00055) RY*( 6) P 2 s( 0.00%)p 1.00( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0684 0.3143 0.0000 0.0138 -0.0633 0.0000 -0.0546 0.2509 0.5435 -0.1372 0.6807 0.1449 -0.1668 47. (0.00004) RY*( 7) P 2 s( 18.09%)p 2.27( 41.10%)d 2.26( 40.81%) 48. (0.00002) RY*( 8) P 2 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 49. (0.00002) RY*( 9) P 2 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 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( 31.46%)p 0.46( 14.36%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5603 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 3.91( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 0.3151 0.0000 -0.0160 0.3220 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 3.91( 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 0.1724 -0.0149 0.7931 54. (0.00097) RY*( 4) P 3 s( 50.81%)p 0.89( 44.98%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7034 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( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 0.1083 0.0000 -0.0711 0.3263 0.0000 -0.0475 0.2180 0.4722 0.7068 0.2346 0.1668 0.1449 56. (0.00055) RY*( 6) P 3 s( 0.00%)p 1.00( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0684 0.3143 0.0000 -0.0138 0.0633 0.0000 0.0546 -0.2509 -0.5435 0.1372 0.6807 0.1449 -0.1668 57. (0.00004) RY*( 7) P 3 s( 18.09%)p 2.27( 41.10%)d 2.26( 40.81%) 58. (0.00002) RY*( 8) P 3 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 59. (0.00002) RY*( 9) P 3 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 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( 31.46%)p 0.46( 14.36%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5603 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 3.91( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 -0.3151 0.0000 0.0160 -0.3220 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 3.91( 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 -0.1724 -0.0149 0.7931 64. (0.00097) RY*( 4) P 4 s( 50.81%)p 0.89( 44.98%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7034 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( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 0.1083 0.0000 -0.0711 0.3263 0.0000 0.0475 -0.2180 -0.4722 0.7068 0.2346 -0.1668 -0.1449 66. (0.00055) RY*( 6) P 4 s( 0.00%)p 1.00( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0684 0.3143 0.0000 -0.0138 0.0633 0.0000 -0.0546 0.2509 0.5435 0.1372 0.6807 -0.1449 0.1668 67. (0.00004) RY*( 7) P 4 s( 18.09%)p 2.27( 41.10%)d 2.26( 40.81%) 68. (0.00002) RY*( 8) P 4 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 69. (0.00002) RY*( 9) P 4 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 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 0.2500 -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 0.2500 -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 0.2500 -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 0.2500 -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 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 0.2500 -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 0.2500 -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 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 0.2500 -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 0.2500 -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 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 0.2500 -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 0.2500 -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 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 -0.2500 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 -0.2500 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 3 135.0 180.0 130.5 148.7 23.2 49.5 31.3 23.2 3. BD ( 1) P 1 - P 4 135.0 270.0 130.5 301.3 23.2 49.5 58.7 23.2 4. BD ( 1) P 2 - P 3 135.0 90.0 130.5 121.3 23.2 49.5 238.7 23.2 5. BD ( 1) P 2 - P 4 135.0 0.0 130.5 328.7 23.2 49.5 211.3 23.2 6. BD ( 1) P 3 - P 4 90.0 315.0 113.2 315.0 23.2 113.2 135.0 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 0.95 1.02 0.028 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 0.95 1.02 0.028 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 0.91 1.02 0.027 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 0.91 1.02 0.027 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 0.91 1.02 0.027 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 0.91 1.02 0.027 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 0.95 1.02 0.028 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 0.95 1.02 0.028 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 1.98482 -0.43275 53(v),63(v),51(v),61(v) 72(g),73(g),74(g),75(g) 2. BD ( 1) P 1 - P 3 1.98482 -0.43275 42(v),62(v),41(v),61(v) 71(g),73(g),74(g),76(g) 3. BD ( 1) P 1 - P 4 1.98482 -0.43275 42(v),52(v),41(v),51(v) 71(g),72(g),75(g),76(g) 4. BD ( 1) P 2 - P 3 1.98482 -0.43275 32(v),62(v),31(v),61(v) 71(g),72(g),75(g),76(g) 5. BD ( 1) P 2 - P 4 1.98482 -0.43275 32(v),52(v),31(v),51(v) 71(g),73(g),74(g),76(g) 6. BD ( 1) P 3 - P 4 1.98482 -0.43275 33(v),43(v),31(v),41(v) 72(g),73(g),74(g),75(g) 7. CR ( 1) P 1 2.00000 -76.62684 8. CR ( 2) P 1 1.99949 -6.88265 9. CR ( 3) P 1 1.99993 -4.73879 10. CR ( 4) P 1 1.99993 -4.73879 11. CR ( 5) P 1 1.99993 -4.73879 12. CR ( 1) P 2 2.00000 -76.62684 13. CR ( 2) P 2 1.99949 -6.88265 14. CR ( 3) P 2 1.99993 -4.73879 15. CR ( 4) P 2 1.99993 -4.73879 16. CR ( 5) P 2 1.99993 -4.73879 17. CR ( 1) P 3 2.00000 -76.62684 18. CR ( 2) P 3 1.99949 -6.88265 19. CR ( 3) P 3 1.99993 -4.73879 20. CR ( 4) P 3 1.99993 -4.73879 21. CR ( 5) P 3 1.99993 -4.73879 22. CR ( 1) P 4 2.00000 -76.62684 23. CR ( 2) P 4 1.99949 -6.88265 24. CR ( 3) P 4 1.99993 -4.73879 25. CR ( 4) P 4 1.99993 -4.73879 26. CR ( 5) P 4 1.99993 -4.73879 27. LP ( 1) P 1 1.99445 -0.58800 28. LP ( 1) P 2 1.99445 -0.58800 29. LP ( 1) P 3 1.99445 -0.58800 30. LP ( 1) P 4 1.99445 -0.58800 31. RY*( 1) P 1 0.01017 0.39487 32. RY*( 2) P 1 0.00380 0.58787 33. RY*( 3) P 1 0.00380 0.58787 34. RY*( 4) P 1 0.00097 0.52713 35. RY*( 5) P 1 0.00055 0.63853 36. RY*( 6) P 1 0.00055 0.63853 37. RY*( 7) P 1 0.00004 0.69969 38. RY*( 8) P 1 0.00002 0.54867 39. RY*( 9) P 1 0.00002 0.54867 40. RY*( 10) P 1 0.00000 3.35501 41. RY*( 1) P 2 0.01017 0.39487 42. RY*( 2) P 2 0.00380 0.58787 43. RY*( 3) P 2 0.00380 0.58787 44. RY*( 4) P 2 0.00097 0.52713 45. RY*( 5) P 2 0.00055 0.63853 46. RY*( 6) P 2 0.00055 0.63853 47. RY*( 7) P 2 0.00004 0.69969 48. RY*( 8) P 2 0.00002 0.54867 49. RY*( 9) P 2 0.00002 0.54867 50. RY*( 10) P 2 0.00000 3.35501 51. RY*( 1) P 3 0.01017 0.39487 52. RY*( 2) P 3 0.00380 0.58787 53. RY*( 3) P 3 0.00380 0.58787 54. RY*( 4) P 3 0.00097 0.52713 55. RY*( 5) P 3 0.00055 0.63853 56. RY*( 6) P 3 0.00055 0.63853 57. RY*( 7) P 3 0.00004 0.69969 58. RY*( 8) P 3 0.00002 0.54867 59. RY*( 9) P 3 0.00002 0.54867 60. RY*( 10) P 3 0.00000 3.35501 61. RY*( 1) P 4 0.01017 0.39487 62. RY*( 2) P 4 0.00380 0.58787 63. RY*( 3) P 4 0.00380 0.58787 64. RY*( 4) P 4 0.00097 0.52713 65. RY*( 5) P 4 0.00055 0.63853 66. RY*( 6) P 4 0.00055 0.63853 67. RY*( 7) P 4 0.00004 0.69969 68. RY*( 8) P 4 0.00002 0.54867 69. RY*( 9) P 4 0.00002 0.54867 70. RY*( 10) P 4 0.00000 3.35501 71. BD*( 1) P 1 - P 2 0.00607 0.03222 72. BD*( 1) P 1 - P 3 0.00607 0.03222 73. BD*( 1) P 1 - P 4 0.00607 0.03222 74. BD*( 1) P 2 - P 3 0.00607 0.03222 75. BD*( 1) P 2 - P 4 0.00607 0.03222 76. BD*( 1) P 3 - P 4 0.00607 0.03222 ------------------------------- Total Lewis 59.88388 ( 99.8065%) Valence non-Lewis 0.03644 ( 0.0607%) Rydberg non-Lewis 0.07967 ( 0.1328%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-023|FOpt|RB3LYP|6-31G(d,p)|P4|BS4618|15 -Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=(full,nbo)||P4optimisation4bs46182019||0,1|P,0.000000 0003,0.,1.3580103449|P,0.,-1.2803444341,-0.4526701183|P,-1.1088108057, 0.640172217,-0.452670118|P,1.1088108054,0.6401722172,-0.4526701186||Ve rsion=EM64W-G09RevD.01|State=1-A1|HF=-1365.4418288|RMSD=6.255e-009|RMS F=1.619e-007|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [4C3(P 1)]||@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 1 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 09:11:30 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: "\\icnas2.cc.ic.ac.uk\bs4618\1styearlab\BalazsStriker_P4_optimisation4_2019.chk" ------------------------- P4optimisation4bs46182019 ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.0000000003,0.,1.3580103449 P,0,0.,-1.2803444341,-0.4526701183 P,0,-1.1088108057,0.640172217,-0.452670118 P,0,1.1088108054,0.6401722172,-0.4526701186 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2176 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2176 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2176 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.2176 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.2176 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.2176 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 1.358010 2 15 0 0.000000 -1.280344 -0.452670 3 15 0 -1.108811 0.640172 -0.452670 4 15 0 1.108811 0.640172 -0.452670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.217622 0.000000 3 P 2.217622 2.217622 0.000000 4 P 2.217622 2.217622 2.217622 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 0.784048 0.784048 0.784048 2 15 0 -0.784048 -0.784048 0.784048 3 15 0 -0.784048 0.784048 -0.784048 4 15 0 0.784048 -0.784048 -0.784048 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3177857 3.3177857 3.3177857 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 322.1420769107 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: "\\icnas2.cc.ic.ac.uk\bs4618\1styearlab\BalazsStriker_P4_optimisation4_2019.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) = -1365.44182878 A.U. after 1 cycles NFock= 1 Conv=0.43D-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 6.43D+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 2.15D+00. 6 vectors produced by pass 2 Test12= 2.30D-14 1.67D-08 XBig12= 2.12D+00 3.80D-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 1.87D-02. 6 vectors produced by pass 5 Test12= 2.30D-14 1.67D-08 XBig12= 2.89D-05 1.76D-03. 6 vectors produced by pass 6 Test12= 2.30D-14 1.67D-08 XBig12= 1.99D-07 1.37D-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= 1.22D-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 81.10 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 -- -77.10798 -77.10798 -77.10798 -77.10796 -6.58090 Alpha occ. eigenvalues -- -6.58080 -6.58080 -6.58080 -4.74230 -4.74188 Alpha occ. eigenvalues -- -4.74188 -4.74188 -4.74058 -4.74058 -4.74054 Alpha occ. eigenvalues -- -4.74054 -4.74054 -4.74044 -4.74044 -4.74044 Alpha occ. eigenvalues -- -0.81543 -0.54741 -0.54741 -0.54741 -0.35089 Alpha occ. eigenvalues -- -0.30066 -0.30066 -0.30066 -0.27210 -0.27210 Alpha virt. eigenvalues -- -0.03763 -0.03763 -0.03763 -0.02558 -0.02558 Alpha virt. eigenvalues -- -0.02558 0.19715 0.23541 0.26366 0.26366 Alpha virt. eigenvalues -- 0.26366 0.26501 0.26501 0.30726 0.30726 Alpha virt. eigenvalues -- 0.30726 0.38549 0.38549 0.38549 0.43972 Alpha virt. eigenvalues -- 0.43972 0.43972 0.52766 0.52766 0.52766 Alpha virt. eigenvalues -- 0.54644 0.54644 0.71587 0.71587 0.71587 Alpha virt. eigenvalues -- 0.73745 0.73745 0.73745 0.77442 0.81520 Alpha virt. eigenvalues -- 0.81520 1.05660 1.05660 1.05660 1.08527 Alpha virt. eigenvalues -- 1.08527 1.08527 3.25715 3.42199 3.42199 Alpha virt. eigenvalues -- 3.42199 Molecular Orbital Coefficients: 1 2 3 4 5 (T2)--O (T2)--O (T2)--O (A1)--O (A1)--O Eigenvalues -- -77.10798 -77.10798 -77.10798 -77.10796 -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 -0.00003 -0.00005 -0.00003 -0.00003 -0.00239 4 2PY -0.00003 -0.00003 -0.00005 -0.00003 -0.00239 5 2PZ -0.00005 -0.00003 -0.00003 -0.00003 -0.00239 6 3S -0.01362 -0.01362 -0.01362 -0.01339 0.04052 7 3PX 0.00007 0.00022 0.00007 -0.00004 -0.00033 8 3PY 0.00007 0.00007 0.00022 -0.00004 -0.00033 9 3PZ 0.00022 0.00007 0.00007 -0.00004 -0.00033 10 4S 0.00316 0.00316 0.00316 0.00163 -0.00672 11 4PX -0.00024 -0.00066 -0.00024 -0.00007 0.00073 12 4PY -0.00024 -0.00024 -0.00066 -0.00007 0.00073 13 4PZ -0.00066 -0.00024 -0.00024 -0.00007 0.00073 14 5XX 0.00466 0.00458 0.00466 0.00473 -0.01012 15 5YY 0.00466 0.00466 0.00458 0.00473 -0.01012 16 5ZZ 0.00458 0.00466 0.00466 0.00473 -0.01012 17 5XY 0.00003 -0.00004 -0.00004 0.00004 -0.00024 18 5XZ -0.00004 -0.00004 0.00003 0.00004 -0.00024 19 5YZ -0.00004 0.00003 -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 0.00003 -0.00005 -0.00003 0.00003 0.00239 23 2PY 0.00003 -0.00003 -0.00005 0.00003 0.00239 24 2PZ -0.00005 0.00003 0.00003 -0.00003 -0.00239 25 3S -0.01362 0.01362 0.01362 -0.01339 0.04052 26 3PX -0.00007 0.00022 0.00007 0.00004 0.00033 27 3PY -0.00007 0.00007 0.00022 0.00004 0.00033 28 3PZ 0.00022 -0.00007 -0.00007 -0.00004 -0.00033 29 4S 0.00316 -0.00316 -0.00316 0.00163 -0.00672 30 4PX 0.00024 -0.00066 -0.00024 0.00007 -0.00073 31 4PY 0.00024 -0.00024 -0.00066 0.00007 -0.00073 32 4PZ -0.00066 0.00024 0.00024 -0.00007 0.00073 33 5XX 0.00466 -0.00458 -0.00466 0.00473 -0.01012 34 5YY 0.00466 -0.00466 -0.00458 0.00473 -0.01012 35 5ZZ 0.00458 -0.00466 -0.00466 0.00473 -0.01012 36 5XY 0.00003 0.00004 0.00004 0.00004 -0.00024 37 5XZ 0.00004 -0.00004 0.00003 -0.00004 0.00024 38 5YZ 0.00004 0.00003 -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 -0.00003 -0.00005 0.00003 0.00003 0.00239 42 2PY 0.00003 0.00003 -0.00005 -0.00003 -0.00239 43 2PZ -0.00005 -0.00003 0.00003 0.00003 0.00239 44 3S 0.01362 0.01362 -0.01362 -0.01339 0.04052 45 3PX 0.00007 0.00022 -0.00007 0.00004 0.00033 46 3PY -0.00007 -0.00007 0.00022 -0.00004 -0.00033 47 3PZ 0.00022 0.00007 -0.00007 0.00004 0.00033 48 4S -0.00316 -0.00316 0.00316 0.00163 -0.00672 49 4PX -0.00024 -0.00066 0.00024 0.00007 -0.00073 50 4PY 0.00024 0.00024 -0.00066 -0.00007 0.00073 51 4PZ -0.00066 -0.00024 0.00024 0.00007 -0.00073 52 5XX -0.00466 -0.00458 0.00466 0.00473 -0.01012 53 5YY -0.00466 -0.00466 0.00458 0.00473 -0.01012 54 5ZZ -0.00458 -0.00466 0.00466 0.00473 -0.01012 55 5XY 0.00003 -0.00004 0.00004 -0.00004 0.00024 56 5XZ 0.00004 0.00004 0.00003 0.00004 -0.00024 57 5YZ -0.00004 0.00003 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 0.00003 -0.00005 0.00003 -0.00003 -0.00239 61 2PY -0.00003 0.00003 -0.00005 0.00003 0.00239 62 2PZ -0.00005 0.00003 -0.00003 0.00003 0.00239 63 3S 0.01362 -0.01362 0.01362 -0.01339 0.04052 64 3PX -0.00007 0.00022 -0.00007 -0.00004 -0.00033 65 3PY 0.00007 -0.00007 0.00022 0.00004 0.00033 66 3PZ 0.00022 -0.00007 0.00007 0.00004 0.00033 67 4S -0.00316 0.00316 -0.00316 0.00163 -0.00672 68 4PX 0.00024 -0.00066 0.00024 -0.00007 0.00073 69 4PY -0.00024 0.00024 -0.00066 0.00007 -0.00073 70 4PZ -0.00066 0.00024 -0.00024 0.00007 -0.00073 71 5XX -0.00466 0.00458 -0.00466 0.00473 -0.01012 72 5YY -0.00466 0.00466 -0.00458 0.00473 -0.01012 73 5ZZ -0.00458 0.00466 -0.00466 0.00473 -0.01012 74 5XY 0.00003 0.00004 -0.00004 -0.00004 0.00024 75 5XZ -0.00004 0.00004 0.00003 -0.00004 0.00024 76 5YZ 0.00004 0.00003 0.00004 0.00004 -0.00024 6 7 8 9 10 (T2)--O (T2)--O (T2)--O (A1)--O (T2)--O Eigenvalues -- -6.58080 -6.58080 -6.58080 -4.74230 -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 0.00471 3 2PX -0.00233 -0.00233 -0.00224 0.28630 0.30451 4 2PY -0.00233 -0.00224 -0.00233 0.28630 0.30451 5 2PZ -0.00224 -0.00233 -0.00233 0.28630 0.24553 6 3S 0.04062 0.04062 0.04062 -0.00364 -0.00008 7 3PX -0.00064 -0.00064 -0.00107 0.00792 0.00897 8 3PY -0.00064 -0.00107 -0.00064 0.00792 0.00897 9 3PZ -0.00107 -0.00064 -0.00064 0.00792 0.00840 10 4S -0.01556 -0.01556 -0.01556 -0.00035 -0.00065 11 4PX 0.00168 0.00168 0.00414 -0.00265 -0.00237 12 4PY 0.00168 0.00414 0.00168 -0.00265 -0.00237 13 4PZ 0.00414 0.00168 0.00168 -0.00265 -0.00183 14 5XX -0.00956 -0.00956 -0.00918 0.00102 0.00017 15 5YY -0.00956 -0.00918 -0.00956 0.00102 0.00017 16 5ZZ -0.00918 -0.00956 -0.00956 0.00102 -0.00077 17 5XY -0.00011 0.00025 0.00025 0.00014 0.00003 18 5XZ 0.00025 -0.00011 0.00025 0.00014 -0.00103 19 5YZ 0.00025 0.00025 -0.00011 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 0.00471 22 2PX 0.00233 -0.00233 -0.00224 -0.28630 -0.30451 23 2PY 0.00233 -0.00224 -0.00233 -0.28630 -0.30451 24 2PZ -0.00224 0.00233 0.00233 0.28630 0.24553 25 3S 0.04062 -0.04062 -0.04062 -0.00364 -0.00008 26 3PX 0.00064 -0.00064 -0.00107 -0.00792 -0.00897 27 3PY 0.00064 -0.00107 -0.00064 -0.00792 -0.00897 28 3PZ -0.00107 0.00064 0.00064 0.00792 0.00840 29 4S -0.01556 0.01556 0.01556 -0.00035 -0.00065 30 4PX -0.00168 0.00168 0.00414 0.00265 0.00237 31 4PY -0.00168 0.00414 0.00168 0.00265 0.00237 32 4PZ 0.00414 -0.00168 -0.00168 -0.00265 -0.00183 33 5XX -0.00956 0.00956 0.00918 0.00102 0.00017 34 5YY -0.00956 0.00918 0.00956 0.00102 0.00017 35 5ZZ -0.00918 0.00956 0.00956 0.00102 -0.00077 36 5XY -0.00011 -0.00025 -0.00025 0.00014 0.00003 37 5XZ -0.00025 -0.00011 0.00025 -0.00014 0.00103 38 5YZ -0.00025 0.00025 -0.00011 -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 -0.00471 41 2PX -0.00233 0.00233 -0.00224 -0.28630 0.30451 42 2PY 0.00233 -0.00224 0.00233 0.28630 -0.30451 43 2PZ -0.00224 0.00233 -0.00233 -0.28630 0.24553 44 3S -0.04062 0.04062 -0.04062 -0.00364 0.00008 45 3PX -0.00064 0.00064 -0.00107 -0.00792 0.00897 46 3PY 0.00064 -0.00107 0.00064 0.00792 -0.00897 47 3PZ -0.00107 0.00064 -0.00064 -0.00792 0.00840 48 4S 0.01556 -0.01556 0.01556 -0.00035 0.00065 49 4PX 0.00168 -0.00168 0.00414 0.00265 -0.00237 50 4PY -0.00168 0.00414 -0.00168 -0.00265 0.00237 51 4PZ 0.00414 -0.00168 0.00168 0.00265 -0.00183 52 5XX 0.00956 -0.00956 0.00918 0.00102 -0.00017 53 5YY 0.00956 -0.00918 0.00956 0.00102 -0.00017 54 5ZZ 0.00918 -0.00956 0.00956 0.00102 0.00077 55 5XY -0.00011 -0.00025 0.00025 -0.00014 0.00003 56 5XZ -0.00025 -0.00011 -0.00025 0.00014 0.00103 57 5YZ 0.00025 -0.00025 -0.00011 -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 -0.00471 60 2PX 0.00233 0.00233 -0.00224 0.28630 -0.30451 61 2PY -0.00233 -0.00224 0.00233 -0.28630 0.30451 62 2PZ -0.00224 -0.00233 0.00233 -0.28630 0.24553 63 3S -0.04062 -0.04062 0.04062 -0.00364 0.00008 64 3PX 0.00064 0.00064 -0.00107 0.00792 -0.00897 65 3PY -0.00064 -0.00107 0.00064 -0.00792 0.00897 66 3PZ -0.00107 -0.00064 0.00064 -0.00792 0.00840 67 4S 0.01556 0.01556 -0.01556 -0.00035 0.00065 68 4PX -0.00168 -0.00168 0.00414 -0.00265 0.00237 69 4PY 0.00168 0.00414 -0.00168 0.00265 -0.00237 70 4PZ 0.00414 0.00168 -0.00168 0.00265 -0.00183 71 5XX 0.00956 0.00956 -0.00918 0.00102 -0.00017 72 5YY 0.00956 0.00918 -0.00956 0.00102 -0.00017 73 5ZZ 0.00918 0.00956 -0.00956 0.00102 0.00077 74 5XY -0.00011 0.00025 -0.00025 -0.00014 0.00003 75 5XZ 0.00025 -0.00011 -0.00025 -0.00014 -0.00103 76 5YZ -0.00025 -0.00025 -0.00011 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 0.00471 0.00471 0.00000 0.00000 0.00062 3 2PX 0.30451 0.24553 -0.00017 0.40501 -0.17386 4 2PY 0.24553 0.30451 -0.35067 -0.20265 0.43075 5 2PZ 0.30451 0.30451 0.35084 -0.20236 -0.17386 6 3S -0.00008 -0.00008 0.00000 0.00000 0.00150 7 3PX 0.00897 0.00840 0.00000 0.01120 -0.00457 8 3PY 0.00840 0.00897 -0.00969 -0.00560 0.01269 9 3PZ 0.00897 0.00897 0.00970 -0.00559 -0.00457 10 4S -0.00065 -0.00065 0.00000 0.00000 -0.00329 11 4PX -0.00237 -0.00183 0.00000 -0.00342 0.00240 12 4PY -0.00183 -0.00237 0.00296 0.00171 -0.00116 13 4PZ -0.00237 -0.00237 -0.00297 0.00171 0.00240 14 5XX 0.00017 -0.00077 0.00000 -0.00023 -0.00016 15 5YY -0.00077 0.00017 0.00020 0.00012 -0.00062 16 5ZZ 0.00017 0.00017 -0.00020 0.00012 -0.00016 17 5XY -0.00103 -0.00103 -0.00012 0.00007 -0.00050 18 5XZ 0.00003 -0.00103 0.00012 0.00007 0.00001 19 5YZ -0.00103 0.00003 0.00000 -0.00014 -0.00050 20 2 P 1S 0.00119 0.00119 0.00000 0.00000 0.00009 21 2S -0.00471 -0.00471 0.00000 0.00000 -0.00062 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60 2PX 0.00000 0.00000 -0.00005 0.00000 -0.00006 61 2PY 0.00000 -0.00005 0.00000 0.00000 -0.00006 62 2PZ 0.00008 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00050 0.00050 -0.00022 0.00194 64 3PX 0.00000 -0.00034 0.00502 -0.00080 0.00326 65 3PY 0.00000 0.00502 -0.00034 -0.00080 0.00326 66 3PZ -0.00007 0.00000 0.00000 0.00000 0.00000 67 4S 0.00000 0.00047 0.00047 -0.00180 0.00034 68 4PX 0.00000 0.00033 0.00399 -0.00275 0.00041 69 4PY 0.00000 0.00399 0.00033 -0.00275 0.00041 70 4PZ -0.00075 0.00000 0.00000 0.00000 0.00000 71 5XX 0.00000 -0.00013 0.00054 -0.00002 0.00014 72 5YY 0.00000 0.00054 -0.00013 -0.00002 0.00014 73 5ZZ 0.00000 -0.00002 -0.00002 0.00001 -0.00001 74 5XY 0.00000 0.00014 0.00014 -0.00001 0.00074 75 5XZ 0.00043 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00043 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 5XZ 0.00700 57 5YZ 0.00000 0.00700 58 4 P 1S 0.00000 0.00000 2.14657 59 2S 0.00000 0.00000 -0.15068 2.33767 60 2PX 0.00000 0.00000 0.00000 0.00000 2.03935 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 63 3S 0.00000 0.00000 0.00006 -0.10185 0.00000 64 3PX 0.00000 0.00000 0.00000 0.00000 -0.03912 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PZ 0.00098 0.00098 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.00289 -0.09102 0.00000 68 4PX 0.00000 0.00000 0.00000 0.00000 -0.00688 69 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 4PZ 0.00043 0.00043 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 0.00007 -0.00551 0.00000 72 5YY 0.00000 0.00000 0.00007 -0.00551 0.00000 73 5ZZ 0.00000 0.00000 0.00007 -0.00551 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00014 0.00009 0.00000 0.00000 0.00000 76 5YZ 0.00009 0.00014 0.00000 0.00000 0.00000 61 62 63 64 65 61 2PY 2.03935 62 2PZ 0.00000 2.03935 63 3S 0.00000 0.00000 1.05672 64 3PX 0.00000 0.00000 0.00000 0.49813 65 3PY -0.03912 0.00000 0.00000 0.00000 0.49813 66 3PZ 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 0.13341 0.00000 69 4PY -0.00688 0.00000 0.00000 0.00000 0.13341 70 4PZ 0.00000 -0.00688 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 -0.00972 0.00000 0.00000 72 5YY 0.00000 0.00000 -0.00972 0.00000 0.00000 73 5ZZ 0.00000 0.00000 -0.00972 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 0.49813 67 4S 0.00000 0.43440 68 4PX 0.00000 0.00000 0.09828 69 4PY 0.00000 0.00000 0.00000 0.09828 70 4PZ 0.13341 0.00000 0.00000 0.00000 0.09828 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 1.35227 7 3PX 0.75458 8 3PY 0.75458 9 3PZ 0.75458 10 4S 0.66249 11 4PX 0.23625 12 4PY 0.23625 13 4PZ 0.23625 14 5XX -0.00168 15 5YY -0.00168 16 5ZZ -0.00168 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 1.35227 26 3PX 0.75458 27 3PY 0.75458 28 3PZ 0.75458 29 4S 0.66249 30 4PX 0.23625 31 4PY 0.23625 32 4PZ 0.23625 33 5XX -0.00168 34 5YY -0.00168 35 5ZZ -0.00168 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 1.35227 45 3PX 0.75458 46 3PY 0.75458 47 3PZ 0.75458 48 4S 0.66249 49 4PX 0.23625 50 4PY 0.23625 51 4PZ 0.23625 52 5XX -0.00168 53 5YY -0.00168 54 5ZZ -0.00168 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 1.35227 64 3PX 0.75458 65 3PY 0.75458 66 3PZ 0.75458 67 4S 0.66249 68 4PX 0.23625 69 4PY 0.23625 70 4PZ 0.23625 71 5XX -0.00168 72 5YY -0.00168 73 5ZZ -0.00168 74 5XY 0.02071 75 5XZ 0.02071 76 5YZ 0.02071 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.692227 0.102591 0.102591 0.102591 2 P 0.102591 14.692227 0.102591 0.102591 3 P 0.102591 0.102591 14.692227 0.102591 4 P 0.102591 0.102591 0.102591 14.692227 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): = 510.3720 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= -51.6620 YY= -51.6620 ZZ= -51.6620 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= -2.4341 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -266.5346 YYYY= -266.5346 ZZZZ= -266.5346 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -88.5493 XXZZ= -88.5493 YYZZ= -88.5493 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.221420769107D+02 E-N=-3.891015272255D+03 KE= 1.360980413073D+03 Symmetry A KE= 3.442416298840D+02 Symmetry B1 KE= 3.389129277298D+02 Symmetry B2 KE= 3.389129277298D+02 Symmetry B3 KE= 3.389129277298D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (T2)--O -77.107985 106.044253 2 (T2)--O -77.107985 106.044253 3 (T2)--O -77.107985 106.044253 4 (A1)--O -77.107962 106.047392 5 (A1)--O -6.580896 15.681104 6 (T2)--O -6.580800 15.678299 7 (T2)--O -6.580800 15.678299 8 (T2)--O -6.580800 15.678299 9 (A1)--O -4.742301 14.707970 10 (T2)--O -4.741877 14.702823 11 (T2)--O -4.741877 14.702823 12 (T2)--O -4.741877 14.702823 13 (E)--O -4.740575 14.716634 14 (E)--O -4.740575 14.716634 15 (T2)--O -4.740538 14.714489 16 (T2)--O -4.740538 14.714489 17 (T2)--O -4.740538 14.714489 18 (T1)--O -4.740443 14.709009 19 (T1)--O -4.740443 14.709009 20 (T1)--O -4.740443 14.709009 21 (A1)--O -0.815429 1.667854 22 (T2)--O -0.547412 1.972596 23 (T2)--O -0.547412 1.972596 24 (T2)--O -0.547412 1.972596 25 (A1)--O -0.350892 1.582388 26 (T2)--O -0.300664 1.634995 27 (T2)--O -0.300664 1.634995 28 (T2)--O -0.300664 1.634995 29 (E)--O -0.272095 1.500419 30 (E)--O -0.272095 1.500419 31 (T1)--V -0.037627 1.602827 32 (T1)--V -0.037627 1.602827 33 (T1)--V -0.037627 1.602827 34 (T2)--V -0.025582 1.431280 35 (T2)--V -0.025582 1.431280 36 (T2)--V -0.025582 1.431280 37 (A1)--V 0.197146 1.008793 38 (A1)--V 0.235415 1.791087 39 (T2)--V 0.263662 1.506421 40 (T2)--V 0.263662 1.506421 41 (T2)--V 0.263662 1.506421 42 (E)--V 0.265010 1.469531 43 (E)--V 0.265010 1.469531 44 (T2)--V 0.307262 2.478548 45 (T2)--V 0.307262 2.478548 46 (T2)--V 0.307262 2.478548 47 (T1)--V 0.385492 2.089169 48 (T1)--V 0.385492 2.089169 49 (T1)--V 0.385492 2.089169 50 (T2)--V 0.439725 1.658397 51 (T2)--V 0.439725 1.658397 52 (T2)--V 0.439725 1.658397 53 (T2)--V 0.527661 2.026485 54 (T2)--V 0.527661 2.026485 55 (T2)--V 0.527661 2.026485 56 (E)--V 0.546439 2.001386 57 (E)--V 0.546439 2.001386 58 (T2)--V 0.715869 2.139907 59 (T2)--V 0.715869 2.139907 60 (T2)--V 0.715869 2.139907 61 (T1)--V 0.737454 2.032781 62 (T1)--V 0.737454 2.032781 63 (T1)--V 0.737454 2.032781 64 (A1)--V 0.774415 2.509026 65 (E)--V 0.815201 2.112179 66 (E)--V 0.815201 2.112179 67 (T1)--V 1.056599 2.506430 68 (T1)--V 1.056599 2.506430 69 (T1)--V 1.056599 2.506430 70 (T2)--V 1.085266 2.575163 71 (T2)--V 1.085266 2.575163 72 (T2)--V 1.085266 2.575163 73 (A1)--V 3.257150 10.945603 74 (T2)--V 3.421990 11.010358 75 (T2)--V 3.421990 11.010358 76 (T2)--V 3.421990 11.010358 Total kinetic energy from orbitals= 1.360980413073D+03 Exact polarizability: 81.103 0.000 81.103 0.000 0.000 81.103 Approx polarizability: 183.054 0.000 183.054 0.000 0.000 183.054 ******************************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: P4optimisation4bs46182019 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 -76.62683 2 P 1 S Cor( 2S) 1.99949 -6.88282 3 P 1 S Val( 3S) 1.78749 -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 -4.73881 7 P 1 px Val( 3p) 1.05307 -0.19056 8 P 1 px Ryd( 4p) 0.00159 0.32221 9 P 1 py Cor( 2p) 1.99993 -4.73881 10 P 1 py Val( 3p) 1.05307 -0.19056 11 P 1 py Ryd( 4p) 0.00159 0.32221 12 P 1 pz Cor( 2p) 1.99993 -4.73881 13 P 1 pz Val( 3p) 1.05307 -0.19056 14 P 1 pz Ryd( 4p) 0.00159 0.32221 15 P 1 dxy Ryd( 3d) 0.00963 0.73895 16 P 1 dxz Ryd( 3d) 0.00963 0.73895 17 P 1 dyz Ryd( 3d) 0.00963 0.73895 18 P 1 dx2y2 Ryd( 3d) 0.00671 0.70635 19 P 1 dz2 Ryd( 3d) 0.00671 0.70635 20 P 2 S Cor( 1S) 2.00000 -76.62683 21 P 2 S Cor( 2S) 1.99949 -6.88282 22 P 2 S Val( 3S) 1.78749 -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 -4.73881 26 P 2 px Val( 3p) 1.05307 -0.19056 27 P 2 px Ryd( 4p) 0.00159 0.32221 28 P 2 py Cor( 2p) 1.99993 -4.73881 29 P 2 py Val( 3p) 1.05307 -0.19056 30 P 2 py Ryd( 4p) 0.00159 0.32221 31 P 2 pz Cor( 2p) 1.99993 -4.73881 32 P 2 pz Val( 3p) 1.05307 -0.19056 33 P 2 pz Ryd( 4p) 0.00159 0.32221 34 P 2 dxy Ryd( 3d) 0.00963 0.73895 35 P 2 dxz Ryd( 3d) 0.00963 0.73895 36 P 2 dyz Ryd( 3d) 0.00963 0.73895 37 P 2 dx2y2 Ryd( 3d) 0.00671 0.70635 38 P 2 dz2 Ryd( 3d) 0.00671 0.70635 39 P 3 S Cor( 1S) 2.00000 -76.62683 40 P 3 S Cor( 2S) 1.99949 -6.88282 41 P 3 S Val( 3S) 1.78749 -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 -4.73881 45 P 3 px Val( 3p) 1.05307 -0.19056 46 P 3 px Ryd( 4p) 0.00159 0.32221 47 P 3 py Cor( 2p) 1.99993 -4.73881 48 P 3 py Val( 3p) 1.05307 -0.19056 49 P 3 py Ryd( 4p) 0.00159 0.32221 50 P 3 pz Cor( 2p) 1.99993 -4.73881 51 P 3 pz Val( 3p) 1.05307 -0.19056 52 P 3 pz Ryd( 4p) 0.00159 0.32221 53 P 3 dxy Ryd( 3d) 0.00963 0.73895 54 P 3 dxz Ryd( 3d) 0.00963 0.73895 55 P 3 dyz Ryd( 3d) 0.00963 0.73895 56 P 3 dx2y2 Ryd( 3d) 0.00671 0.70635 57 P 3 dz2 Ryd( 3d) 0.00671 0.70635 58 P 4 S Cor( 1S) 2.00000 -76.62683 59 P 4 S Cor( 2S) 1.99949 -6.88282 60 P 4 S Val( 3S) 1.78749 -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 -4.73881 64 P 4 px Val( 3p) 1.05307 -0.19056 65 P 4 px Ryd( 4p) 0.00159 0.32221 66 P 4 py Cor( 2p) 1.99993 -4.73881 67 P 4 py Val( 3p) 1.05307 -0.19056 68 P 4 py Ryd( 4p) 0.00159 0.32221 69 P 4 pz Cor( 2p) 1.99993 -4.73881 70 P 4 pz Val( 3p) 1.05307 -0.19056 71 P 4 pz Ryd( 4p) 0.00159 0.32221 72 P 4 dxy Ryd( 3d) 0.00963 0.73895 73 P 4 dxz Ryd( 3d) 0.00963 0.73895 74 P 4 dyz Ryd( 3d) 0.00963 0.73895 75 P 4 dx2y2 Ryd( 3d) 0.00671 0.70635 76 P 4 dz2 Ryd( 3d) 0.00671 0.70635 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00000 9.99929 4.94670 0.05401 15.00000 P 2 0.00000 9.99929 4.94670 0.05401 15.00000 P 3 0.00000 9.99929 4.94670 0.05401 15.00000 P 4 0.00000 9.99929 4.94670 0.05401 15.00000 ======================================================================= * Total * 0.00000 39.99715 19.78681 0.21604 60.00000 Natural Population -------------------------------------------------------- Core 39.99715 ( 99.9929% of 40) Valence 19.78681 ( 98.9340% of 20) Natural Minimal Basis 59.78396 ( 99.6399% of 60) Natural Rydberg Basis 0.21604 ( 0.3601% 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 59.88388 0.11612 20 6 0 4 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 39.99715 ( 99.993% of 40) Valence Lewis 19.88673 ( 99.434% of 20) ================== ============================ Total Lewis 59.88388 ( 99.806% of 60) ----------------------------------------------------- Valence non-Lewis 0.03644 ( 0.061% of 60) Rydberg non-Lewis 0.07967 ( 0.133% of 60) ================== ============================ Total non-Lewis 0.11612 ( 0.194% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98482) 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 0.2500 -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 0.2500 -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. (1.98482) 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 0.2500 -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 0.2500 -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 3. (1.98482) 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 -0.2500 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 -0.2500 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 4. (1.98482) 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 0.2500 -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 0.2500 -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 5. (1.98482) 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 -0.2500 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 -0.2500 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 6. (1.98482) 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 -0.2500 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 -0.2500 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( 81.21%)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( 81.21%)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( 81.21%)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( 81.21%)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( 31.46%)p 0.46( 14.36%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5603 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 3.91( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 -0.3151 0.0000 -0.0160 0.3220 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 3.91( 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 -0.1724 -0.0149 0.7931 34. (0.00097) RY*( 4) P 1 s( 50.81%)p 0.89( 44.98%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7034 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( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 -0.1083 0.0000 -0.0711 0.3263 0.0000 0.0475 -0.2180 -0.4722 0.7068 -0.2346 0.1668 0.1449 36. (0.00055) RY*( 6) P 1 s( 0.00%)p 1.00( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0684 0.3143 0.0000 0.0138 -0.0633 0.0000 0.0546 -0.2509 -0.5435 -0.1372 0.6807 -0.1449 0.1668 37. (0.00004) RY*( 7) P 1 s( 18.09%)p 2.27( 41.10%)d 2.26( 40.81%) 38. (0.00002) RY*( 8) P 1 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 39. (0.00002) RY*( 9) P 1 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 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( 31.46%)p 0.46( 14.36%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5603 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 3.91( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 0.3151 0.0000 0.0160 -0.3220 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 3.91( 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 0.1724 -0.0149 0.7931 44. (0.00097) RY*( 4) P 2 s( 50.81%)p 0.89( 44.98%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7034 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( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 -0.1083 0.0000 -0.0711 0.3263 0.0000 -0.0475 0.2180 0.4722 0.7068 -0.2346 -0.1668 -0.1449 46. (0.00055) RY*( 6) P 2 s( 0.00%)p 1.00( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0684 0.3143 0.0000 0.0138 -0.0633 0.0000 -0.0546 0.2509 0.5435 -0.1372 0.6807 0.1449 -0.1668 47. (0.00004) RY*( 7) P 2 s( 18.09%)p 2.27( 41.10%)d 2.26( 40.81%) 48. (0.00002) RY*( 8) P 2 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 49. (0.00002) RY*( 9) P 2 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 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( 31.46%)p 0.46( 14.36%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5603 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 3.91( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 0.3151 0.0000 -0.0160 0.3220 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 3.91( 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 0.1724 -0.0149 0.7931 54. (0.00097) RY*( 4) P 3 s( 50.81%)p 0.89( 44.98%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7034 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( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 0.1083 0.0000 -0.0711 0.3263 0.0000 -0.0475 0.2180 0.4722 0.7068 0.2346 0.1668 0.1449 56. (0.00055) RY*( 6) P 3 s( 0.00%)p 1.00( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0684 0.3143 0.0000 -0.0138 0.0633 0.0000 0.0546 -0.2509 -0.5435 0.1372 0.6807 0.1449 -0.1668 57. (0.00004) RY*( 7) P 3 s( 18.09%)p 2.27( 41.10%)d 2.26( 40.81%) 58. (0.00002) RY*( 8) P 3 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 59. (0.00002) RY*( 9) P 3 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 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( 31.46%)p 0.46( 14.36%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5603 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 3.91( 79.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 -0.3151 0.0000 0.0160 -0.3220 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 3.91( 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 -0.1724 -0.0149 0.7931 64. (0.00097) RY*( 4) P 4 s( 50.81%)p 0.89( 44.98%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7034 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( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 0.1083 0.0000 -0.0711 0.3263 0.0000 0.0475 -0.2180 -0.4722 0.7068 0.2346 -0.1668 -0.1449 66. (0.00055) RY*( 6) P 4 s( 0.00%)p 1.00( 17.36%)d 4.76( 82.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0684 0.3143 0.0000 -0.0138 0.0633 0.0000 -0.0546 0.2509 0.5435 0.1372 0.6807 -0.1449 0.1668 67. (0.00004) RY*( 7) P 4 s( 18.09%)p 2.27( 41.10%)d 2.26( 40.81%) 68. (0.00002) RY*( 8) P 4 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 69. (0.00002) RY*( 9) P 4 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 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 0.2500 -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 0.2500 -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 0.2500 -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 0.2500 -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 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 0.2500 -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 0.2500 -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 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 0.2500 -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 0.2500 -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 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 -0.2500 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 -0.2500 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 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 -0.2500 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 -0.2500 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 3 135.0 180.0 130.5 148.7 23.2 49.5 31.3 23.2 3. BD ( 1) P 1 - P 4 135.0 270.0 130.5 301.3 23.2 49.5 58.7 23.2 4. BD ( 1) P 2 - P 3 135.0 90.0 130.5 121.3 23.2 49.5 238.7 23.2 5. BD ( 1) P 2 - P 4 135.0 0.0 130.5 328.7 23.2 49.5 211.3 23.2 6. BD ( 1) P 3 - P 4 90.0 315.0 113.2 315.0 23.2 113.2 135.0 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 0.95 1.02 0.028 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 0.95 1.02 0.028 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 0.91 1.02 0.027 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 0.91 1.02 0.027 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 0.91 1.02 0.027 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 0.91 1.02 0.027 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 0.95 1.02 0.028 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 0.95 1.02 0.028 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 1.98482 -0.43275 53(v),63(v),51(v),61(v) 72(g),73(g),74(g),75(g) 2. BD ( 1) P 1 - P 3 1.98482 -0.43275 42(v),62(v),41(v),61(v) 71(g),73(g),74(g),76(g) 3. BD ( 1) P 1 - P 4 1.98482 -0.43275 42(v),52(v),41(v),51(v) 71(g),72(g),75(g),76(g) 4. BD ( 1) P 2 - P 3 1.98482 -0.43275 32(v),62(v),31(v),61(v) 71(g),72(g),75(g),76(g) 5. BD ( 1) P 2 - P 4 1.98482 -0.43275 32(v),52(v),31(v),51(v) 71(g),73(g),74(g),76(g) 6. BD ( 1) P 3 - P 4 1.98482 -0.43275 33(v),43(v),31(v),41(v) 72(g),73(g),74(g),75(g) 7. CR ( 1) P 1 2.00000 -76.62684 8. CR ( 2) P 1 1.99949 -6.88265 9. CR ( 3) P 1 1.99993 -4.73879 10. CR ( 4) P 1 1.99993 -4.73879 11. CR ( 5) P 1 1.99993 -4.73879 12. CR ( 1) P 2 2.00000 -76.62684 13. CR ( 2) P 2 1.99949 -6.88265 14. CR ( 3) P 2 1.99993 -4.73879 15. CR ( 4) P 2 1.99993 -4.73879 16. CR ( 5) P 2 1.99993 -4.73879 17. CR ( 1) P 3 2.00000 -76.62684 18. CR ( 2) P 3 1.99949 -6.88265 19. CR ( 3) P 3 1.99993 -4.73879 20. CR ( 4) P 3 1.99993 -4.73879 21. CR ( 5) P 3 1.99993 -4.73879 22. CR ( 1) P 4 2.00000 -76.62684 23. CR ( 2) P 4 1.99949 -6.88265 24. CR ( 3) P 4 1.99993 -4.73879 25. CR ( 4) P 4 1.99993 -4.73879 26. CR ( 5) P 4 1.99993 -4.73879 27. LP ( 1) P 1 1.99445 -0.58800 28. LP ( 1) P 2 1.99445 -0.58800 29. LP ( 1) P 3 1.99445 -0.58800 30. LP ( 1) P 4 1.99445 -0.58800 31. RY*( 1) P 1 0.01017 0.39487 32. RY*( 2) P 1 0.00380 0.58787 33. RY*( 3) P 1 0.00380 0.58787 34. RY*( 4) P 1 0.00097 0.52713 35. RY*( 5) P 1 0.00055 0.63853 36. RY*( 6) P 1 0.00055 0.63853 37. RY*( 7) P 1 0.00004 0.69969 38. RY*( 8) P 1 0.00002 0.54867 39. RY*( 9) P 1 0.00002 0.54867 40. RY*( 10) P 1 0.00000 3.35501 41. RY*( 1) P 2 0.01017 0.39487 42. RY*( 2) P 2 0.00380 0.58787 43. RY*( 3) P 2 0.00380 0.58787 44. RY*( 4) P 2 0.00097 0.52713 45. RY*( 5) P 2 0.00055 0.63853 46. RY*( 6) P 2 0.00055 0.63853 47. RY*( 7) P 2 0.00004 0.69969 48. RY*( 8) P 2 0.00002 0.54867 49. RY*( 9) P 2 0.00002 0.54867 50. RY*( 10) P 2 0.00000 3.35501 51. RY*( 1) P 3 0.01017 0.39487 52. RY*( 2) P 3 0.00380 0.58787 53. RY*( 3) P 3 0.00380 0.58787 54. RY*( 4) P 3 0.00097 0.52713 55. RY*( 5) P 3 0.00055 0.63853 56. RY*( 6) P 3 0.00055 0.63853 57. RY*( 7) P 3 0.00004 0.69969 58. RY*( 8) P 3 0.00002 0.54867 59. RY*( 9) P 3 0.00002 0.54867 60. RY*( 10) P 3 0.00000 3.35501 61. RY*( 1) P 4 0.01017 0.39487 62. RY*( 2) P 4 0.00380 0.58787 63. RY*( 3) P 4 0.00380 0.58787 64. RY*( 4) P 4 0.00097 0.52713 65. RY*( 5) P 4 0.00055 0.63853 66. RY*( 6) P 4 0.00055 0.63853 67. RY*( 7) P 4 0.00004 0.69969 68. RY*( 8) P 4 0.00002 0.54867 69. RY*( 9) P 4 0.00002 0.54867 70. RY*( 10) P 4 0.00000 3.35501 71. BD*( 1) P 1 - P 2 0.00607 0.03222 72. BD*( 1) P 1 - P 3 0.00607 0.03222 73. BD*( 1) P 1 - P 4 0.00607 0.03222 74. BD*( 1) P 2 - P 3 0.00607 0.03222 75. BD*( 1) P 2 - P 4 0.00607 0.03222 76. BD*( 1) P 3 - P 4 0.00607 0.03222 ------------------------------- Total Lewis 59.88388 ( 99.8065%) Valence non-Lewis 0.03644 ( 0.0607%) Rydberg non-Lewis 0.07967 ( 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 --- -3.8034 -3.8034 -3.8033 -0.0048 -0.0038 -0.0028 Low frequencies --- 367.3783 367.3783 463.9037 Diagonal vibrational polarizability: 0.2158248 0.2158248 0.2158248 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 -- 367.3783 367.3783 463.9037 Red. masses -- 30.9738 30.9738 30.9738 Frc consts -- 2.4630 2.4630 3.9274 IR Inten -- 0.0000 0.0000 1.7259 Atom AN X Y Z X Y Z X Y Z 1 15 -0.17 -0.23 0.41 -0.37 0.33 0.04 -0.20 0.29 0.08 2 15 0.17 0.23 0.41 0.37 -0.33 0.04 -0.21 0.29 -0.08 3 15 0.17 -0.23 -0.41 0.37 0.33 -0.04 0.21 -0.29 0.49 4 15 -0.17 0.23 -0.41 -0.37 -0.33 -0.04 0.20 -0.29 -0.49 4 5 6 T2 T2 A1 Frequencies -- 463.9037 463.9037 606.9632 Red. masses -- 30.9738 30.9738 30.9738 Frc consts -- 3.9274 3.9274 6.7231 IR Inten -- 1.7259 1.7259 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.29 0.21 0.49 0.36 0.35 0.00 -0.29 -0.29 -0.29 2 15 0.29 0.21 -0.49 -0.35 -0.35 0.00 0.29 0.29 -0.29 3 15 -0.29 -0.21 -0.08 0.35 -0.35 0.00 0.29 -0.29 0.29 4 15 -0.29 -0.21 0.08 -0.36 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 -- 543.95955 543.95955 543.95955 X 0.31148 -0.17942 0.93316 Y 0.81654 0.55284 -0.16625 Z -0.48606 0.81374 0.31870 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15923 0.15923 0.15923 Rotational constants (GHZ): 3.31779 3.31779 3.31779 Zero-point vibrational energy 16349.5 (Joules/Mol) 3.90764 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 528.57 528.57 667.45 667.45 667.45 (Kelvin) 873.28 Zero-point correction= 0.006227 (Hartree/Particle) Thermal correction to Energy= 0.010658 Thermal correction to Enthalpy= 0.011602 Thermal correction to Gibbs Free Energy= -0.020176 Sum of electronic and zero-point Energies= -1365.435602 Sum of electronic and thermal Energies= -1365.431171 Sum of electronic and thermal Enthalpies= -1365.430227 Sum of electronic and thermal Free Energies= -1365.462004 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.688 14.048 66.881 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.357 Rotational 0.889 2.981 21.641 Vibrational 4.910 8.086 4.884 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 0.190610D+10 9.280145 21.368324 Total V=0 0.139463D+13 12.144459 27.963650 Vib (Bot) 0.293829D-02 -2.531906 -5.829929 Vib (Bot) 1 0.496448D+00 -0.304127 -0.700277 Vib (Bot) 2 0.496448D+00 -0.304127 -0.700277 Vib (Bot) 3 0.365459D+00 -0.437161 -1.006601 Vib (Bot) 4 0.365459D+00 -0.437161 -1.006601 Vib (Bot) 5 0.365459D+00 -0.437161 -1.006601 Vib (Bot) 6 0.244248D+00 -0.612169 -1.409572 Vib (V=0) 0.214985D+01 0.332407 0.765396 Vib (V=0) 1 0.120460D+01 0.080843 0.186147 Vib (V=0) 2 0.120460D+01 0.080843 0.186147 Vib (V=0) 3 0.111932D+01 0.048955 0.112724 Vib (V=0) 4 0.111932D+01 0.048955 0.112724 Vib (V=0) 5 0.111932D+01 0.048955 0.112724 Vib (V=0) 6 0.105647D+01 0.023856 0.054932 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.542046D+08 7.734036 17.808276 Rotational 0.119678D+05 4.078015 9.389977 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 -0.000000282 2 15 0.000000000 0.000000266 0.000000094 3 15 0.000000230 -0.000000133 0.000000094 4 15 -0.000000230 -0.000000133 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000282 RMS 0.000000163 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000115 RMS 0.000000106 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 0.13064 R2 -0.00488 0.12995 R3 -0.01153 -0.00488 0.13064 R4 -0.01153 -0.00488 0.00451 0.13064 R5 0.00074 -0.00248 0.00074 0.00074 0.10749 R6 0.00451 -0.00488 -0.01153 -0.01153 0.00074 D1 0.01291 -0.01597 0.01291 0.01291 -0.03566 R6 D1 R6 0.13064 D1 0.01291 0.01964 ITU= 0 Eigenvalues --- 0.10796 0.12026 0.12613 0.12613 0.14095 Eigenvalues --- 0.15820 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.40D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19070 0.00000 0.00000 0.00000 0.00000 4.19070 R2 4.19070 0.00000 0.00000 0.00000 0.00000 4.19070 R3 4.19070 0.00000 0.00000 0.00000 0.00000 4.19070 R4 4.19070 0.00000 0.00000 0.00000 0.00000 4.19070 R5 4.19070 0.00000 0.00000 0.00000 0.00000 4.19070 R6 4.19070 0.00000 0.00000 0.00000 0.00000 4.19070 D1 -1.23096 0.00000 0.00000 0.00000 0.00000 -1.23096 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-3.675840D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2176 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2176 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2176 -DE/DX = 0.0 ! ! R4 R(2,3) 2.2176 -DE/DX = 0.0 ! ! R5 R(2,4) 2.2176 -DE/DX = 0.0 ! ! R6 R(3,4) 2.2176 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -70.5288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-023|Freq|RB3LYP|6-31G(d,p)|P4|BS4618|15 -Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||P4optimisation4bs46182019||0,1|P,0.0000000003,0.,1.3580 103449|P,0.,-1.2803444341,-0.4526701183|P,-1.1088108057,0.640172217,-0 .452670118|P,1.1088108054,0.6401722172,-0.4526701186||Version=EM64W-G0 9RevD.01|State=1-A1|HF=-1365.4418288|RMSD=4.267e-010|RMSF=1.627e-007|Z eroPoint=0.0062272|Thermal=0.0106575|Dipole=0.,0.,0.|DipoleDeriv=0.082 792,0.,0.,0.,0.082792,0.,0.,0.,-0.165584,0.082792,0.,0.,0.,-0.1379867, -0.078057,0.,-0.078057,0.0551947,-0.082792,0.0956,-0.0675994,0.0956,0. 0275973,0.0390285,-0.0675994,0.0390285,0.0551947,-0.082792,-0.0956,0.0 675994,-0.0956,0.0275973,0.0390285,0.0675994,0.0390285,0.0551947|Polar =81.1029234,0.,81.1029234,0.,0.,81.1029234|PG=TD [4C3(P1)]|NImag=0||0. 07107616,0.,0.07107616,0.,0.,0.23408471,-0.00801646,0.,0.,0.07107616,0 .,-0.03936765,-0.04232543,0.,0.21597265,0.,-0.06702323,-0.07802824,0., 0.05122865,0.08918822,-0.03152985,0.01357546,-0.03665489,-0.03152985,0 .03908372,-0.00058077,0.17974853,0.01357546,-0.01585426,0.02116271,0.0 5924940,-0.08830250,0.00789729,-0.06274202,0.10730028,-0.05804382,0.03 351162,-0.07802824,0.00654887,-0.00445161,-0.00557999,0.04436531,-0.02 561432,0.08918822,-0.03152985,-0.01357546,0.03665489,-0.03152985,-0.03 908372,0.00058077,-0.11668883,-0.01008284,0.00712964,0.17974853,-0.013 57546,-0.01585426,0.02116271,-0.05924940,-0.08830250,0.00789729,0.0100 8284,-0.00314352,-0.00344569,0.06274202,0.10730028,0.05804382,0.033511 62,-0.07802824,-0.00654887,-0.00445161,-0.00557999,-0.00712964,-0.0034 4569,-0.00557999,-0.04436531,-0.02561432,0.08918822||0.,0.,0.00000028, 0.,-0.00000027,-0.00000009,-0.00000023,0.00000013,-0.00000009,0.000000 23,0.00000013,-0.00000009|||@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 09:12:03 2019.