Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7260. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ac5116\Documents\Yr1 IMM2\Opts\AC5116_BH4_OPTF_POP_anh arm.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 H 0.0161 -1.24101 0. H 0.01612 0.2722 0.87365 H 0.01612 0.2722 -0.87365 H -1.41056 -0.23218 0. B -0.34056 -0.2322 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.07 estimate D2E/DX2 ! ! R2 R(2,5) 1.07 estimate D2E/DX2 ! ! R3 R(3,5) 1.07 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! A1 A(1,5,2) 109.4712 estimate D2E/DX2 ! ! A2 A(1,5,3) 109.4712 estimate D2E/DX2 ! ! A3 A(1,5,4) 109.4712 estimate D2E/DX2 ! ! A4 A(2,5,3) 109.4713 estimate D2E/DX2 ! ! A5 A(2,5,4) 109.4712 estimate D2E/DX2 ! ! A6 A(3,5,4) 109.4712 estimate D2E/DX2 ! ! D1 D(1,5,3,2) -120.0 estimate D2E/DX2 ! ! D2 D(1,5,4,2) 120.0 estimate D2E/DX2 ! ! D3 D(1,5,4,3) -120.0 estimate D2E/DX2 ! ! D4 D(2,5,4,3) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.016097 -1.241008 0.000000 2 1 0 0.016116 0.272200 0.873652 3 1 0 0.016116 0.272200 -0.873652 4 1 0 -1.410557 -0.232185 0.000000 5 5 0 -0.340557 -0.232198 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.747302 0.000000 3 H 1.747302 1.747303 0.000000 4 H 1.747303 1.747303 1.747303 0.000000 5 B 1.070000 1.070000 1.070000 1.070000 0.000000 Stoichiometry BH4(1-) Framework group T[O(B),4C3(H)] Deg. of freedom 1 Full point group T NOp 12 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 1 0 0.617765 0.617765 0.617765 2 1 0 -0.617765 -0.617765 0.617765 3 1 0 -0.617765 0.617765 -0.617765 4 1 0 0.617765 -0.617765 -0.617765 5 5 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 164.2463806 164.2463806 164.2463806 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.7082859873 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 6.96D-03 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 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 (A) (A) (T) (T) (T) Virtual (T) (T) (T) (A) (T) (T) (T) (A) (T) (T) (T) (E) (E) (A) (T) (T) (T) (T) (T) (T) (T) (T) (T) (E) (E) (A) (T) (T) (T) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=1086547. 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) = -27.1956275768 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.9826 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (T) (T) (T) Virtual (T) (T) (T) (A) (T) (T) (T) (A) (T) (T) (T) (E) (E) (A) (T) (T) (T) (T) (T) (T) (T) (T) (T) (E) (E) (A) (T) (T) (T) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -6.33790 -0.24253 -0.02672 -0.02672 -0.02672 Alpha virt. eigenvalues -- 0.45754 0.45754 0.45754 0.50058 0.66316 Alpha virt. eigenvalues -- 0.66316 0.66316 0.94577 1.23059 1.23059 Alpha virt. eigenvalues -- 1.23059 1.45860 1.45860 1.49432 2.24673 Alpha virt. eigenvalues -- 2.24673 2.24673 2.37425 2.37425 2.37425 Alpha virt. eigenvalues -- 2.93750 2.93750 2.93750 3.31480 3.31480 Alpha virt. eigenvalues -- 3.52495 3.77506 3.77506 3.77506 3.89343 Molecular Orbital Coefficients: 1 2 3 4 5 (A)--O (A)--O (T)--O (T)--O (T)--O Eigenvalues -- -6.33790 -0.24253 -0.02672 -0.02672 -0.02672 1 1 H 1S -0.00006 0.15290 0.16781 0.16781 0.16781 2 2S 0.00702 0.14468 0.21084 0.21084 0.21084 3 3PX -0.00063 -0.00709 -0.00488 0.00215 -0.00488 4 3PY -0.00063 -0.00709 0.00215 -0.00488 -0.00488 5 3PZ -0.00063 -0.00709 -0.00488 -0.00488 0.00215 6 2 H 1S -0.00006 0.15290 -0.16781 -0.16781 0.16781 7 2S 0.00702 0.14468 -0.21084 -0.21084 0.21084 8 3PX 0.00063 0.00709 -0.00488 0.00215 0.00488 9 3PY 0.00063 0.00709 0.00215 -0.00488 0.00488 10 3PZ -0.00063 -0.00709 0.00488 0.00488 0.00215 11 3 H 1S -0.00006 0.15290 0.16781 -0.16781 -0.16781 12 2S 0.00702 0.14468 0.21084 -0.21084 -0.21084 13 3PX 0.00063 0.00709 0.00488 0.00215 -0.00488 14 3PY -0.00063 -0.00709 0.00215 0.00488 0.00488 15 3PZ 0.00063 0.00709 0.00488 -0.00488 0.00215 16 4 H 1S -0.00006 0.15290 -0.16781 0.16781 -0.16781 17 2S 0.00702 0.14468 -0.21084 0.21084 -0.21084 18 3PX -0.00063 -0.00709 0.00488 0.00215 0.00488 19 3PY 0.00063 0.00709 0.00215 0.00488 -0.00488 20 3PZ 0.00063 0.00709 -0.00488 0.00488 0.00215 21 5 B 1S 0.99210 -0.20322 0.00000 0.00000 0.00000 22 2S 0.06016 0.27210 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.36187 0.00000 24 2PY 0.00000 0.00000 0.36187 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.36187 26 3S -0.03314 0.08851 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.15165 0.00000 28 3PY 0.00000 0.00000 0.15165 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.15165 30 4XX -0.01127 -0.00189 0.00000 0.00000 0.00000 31 4YY -0.01127 -0.00189 0.00000 0.00000 0.00000 32 4ZZ -0.01127 -0.00189 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.02435 34 4XZ 0.00000 0.00000 0.02435 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.02435 0.00000 6 7 8 9 10 (T)--V (T)--V (T)--V (A)--V (T)--V Eigenvalues -- 0.45754 0.45754 0.45754 0.50058 0.66316 1 1 H 1S -0.06335 -0.06335 -0.06335 0.07375 0.17293 2 2S -1.33751 -1.33751 -1.33751 -1.85718 -0.31741 3 3PX -0.00060 -0.00060 0.01052 0.00375 -0.01028 4 3PY 0.01052 -0.00060 -0.00060 0.00375 -0.01028 5 3PZ -0.00060 0.01052 -0.00060 0.00375 0.00136 6 2 H 1S 0.06335 -0.06335 0.06335 0.07375 0.17293 7 2S 1.33751 -1.33751 1.33751 -1.85718 -0.31741 8 3PX -0.00060 0.00060 0.01052 -0.00375 0.01028 9 3PY 0.01052 0.00060 -0.00060 -0.00375 0.01028 10 3PZ 0.00060 0.01052 0.00060 0.00375 0.00136 11 3 H 1S -0.06335 0.06335 0.06335 0.07375 -0.17293 12 2S -1.33751 1.33751 1.33751 -1.85718 0.31741 13 3PX 0.00060 -0.00060 0.01052 -0.00375 -0.01028 14 3PY 0.01052 0.00060 0.00060 0.00375 0.01028 15 3PZ 0.00060 0.01052 -0.00060 -0.00375 0.00136 16 4 H 1S 0.06335 0.06335 -0.06335 0.07375 -0.17293 17 2S 1.33751 1.33751 -1.33751 -1.85718 0.31741 18 3PX 0.00060 0.00060 0.01052 0.00375 0.01028 19 3PY 0.01052 -0.00060 0.00060 -0.00375 -0.01028 20 3PZ -0.00060 0.01052 0.00060 -0.00375 0.00136 21 5 B 1S 0.00000 0.00000 0.00000 -0.16895 0.00000 22 2S 0.00000 0.00000 0.00000 0.30590 0.00000 23 2PX 0.00000 0.00000 0.13959 0.00000 0.00000 24 2PY 0.13959 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.13959 0.00000 0.00000 0.95949 26 3S 0.00000 0.00000 0.00000 5.01260 0.00000 27 3PX 0.00000 0.00000 2.11436 0.00000 0.00000 28 3PY 2.11436 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 2.11436 0.00000 0.00000 -0.78037 30 4XX 0.00000 0.00000 0.00000 0.03788 0.00000 31 4YY 0.00000 0.00000 0.00000 0.03788 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.03788 0.00000 33 4XY 0.00000 -0.00534 0.00000 0.00000 0.02626 34 4XZ -0.00534 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 -0.00534 0.00000 0.00000 11 12 13 14 15 (T)--V (T)--V (A)--V (T)--V (T)--V Eigenvalues -- 0.66316 0.66316 0.94577 1.23059 1.23059 1 1 H 1S 0.17293 0.17293 -0.26420 0.45280 0.45280 2 2S -0.31741 -0.31741 -1.90533 -1.16241 -1.16241 3 3PX 0.00136 -0.01028 -0.01201 0.06927 0.06927 4 3PY -0.01028 0.00136 -0.01201 0.01340 0.06927 5 3PZ -0.01028 -0.01028 -0.01201 0.06927 0.01340 6 2 H 1S -0.17293 -0.17293 -0.26420 -0.45280 0.45280 7 2S 0.31741 0.31741 -1.90533 1.16241 -1.16241 8 3PX 0.00136 -0.01028 0.01201 0.06927 -0.06927 9 3PY -0.01028 0.00136 0.01201 0.01340 -0.06927 10 3PZ 0.01028 0.01028 -0.01201 -0.06927 0.01340 11 3 H 1S -0.17293 0.17293 -0.26420 0.45280 -0.45280 12 2S 0.31741 -0.31741 -1.90533 -1.16241 1.16241 13 3PX 0.00136 0.01028 0.01201 -0.06927 0.06927 14 3PY 0.01028 0.00136 -0.01201 0.01340 -0.06927 15 3PZ -0.01028 0.01028 0.01201 -0.06927 0.01340 16 4 H 1S 0.17293 -0.17293 -0.26420 -0.45280 -0.45280 17 2S -0.31741 0.31741 -1.90533 1.16241 1.16241 18 3PX 0.00136 0.01028 -0.01201 -0.06927 -0.06927 19 3PY 0.01028 0.00136 0.01201 0.01340 0.06927 20 3PZ 0.01028 -0.01028 0.01201 0.06927 0.01340 21 5 B 1S 0.00000 0.00000 -0.14894 0.00000 0.00000 22 2S 0.00000 0.00000 -1.84141 0.00000 0.00000 23 2PX 0.95949 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.95949 0.00000 -0.59963 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.59963 26 3S 0.00000 0.00000 7.97638 0.00000 0.00000 27 3PX -0.78037 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 -0.78037 0.00000 1.45023 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 1.45023 30 4XX 0.00000 0.00000 -0.06761 0.00000 0.00000 31 4YY 0.00000 0.00000 -0.06761 0.00000 0.00000 32 4ZZ 0.00000 0.00000 -0.06761 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.49592 34 4XZ 0.00000 0.02626 0.00000 0.49592 0.00000 35 4YZ 0.02626 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T)--V (E)--V (E)--V (A)--V (T)--V Eigenvalues -- 1.23059 1.45860 1.45860 1.49432 2.24673 1 1 H 1S 0.45280 0.00000 0.00000 0.62538 -0.52988 2 2S -1.16241 0.00000 0.00000 -1.62977 0.21000 3 3PX 0.01340 0.10619 -0.05682 0.06134 -0.03764 4 3PY 0.06927 -0.10231 -0.06355 0.06134 -0.21292 5 3PZ 0.06927 -0.00388 0.12037 0.06134 -0.03764 6 2 H 1S -0.45280 0.00000 0.00000 0.62538 0.52988 7 2S 1.16241 0.00000 0.00000 -1.62977 -0.21000 8 3PX 0.01340 -0.10619 0.05682 -0.06134 -0.03764 9 3PY 0.06927 0.10231 0.06355 -0.06134 -0.21292 10 3PZ -0.06927 -0.00388 0.12037 0.06134 0.03764 11 3 H 1S -0.45280 0.00000 0.00000 0.62538 -0.52988 12 2S 1.16241 0.00000 0.00000 -1.62977 0.21000 13 3PX 0.01340 -0.10619 0.05682 -0.06134 0.03764 14 3PY -0.06927 -0.10231 -0.06355 0.06134 -0.21292 15 3PZ 0.06927 0.00388 -0.12037 -0.06134 0.03764 16 4 H 1S 0.45280 0.00000 0.00000 0.62538 0.52988 17 2S -1.16241 0.00000 0.00000 -1.62977 -0.21000 18 3PX 0.01340 0.10619 -0.05682 0.06134 0.03764 19 3PY -0.06927 0.10231 0.06355 -0.06134 -0.21292 20 3PZ -0.06927 0.00388 -0.12037 -0.06134 -0.03764 21 5 B 1S 0.00000 0.00000 0.00000 0.07075 0.00000 22 2S 0.00000 0.00000 0.00000 -1.73125 0.00000 23 2PX -0.59963 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.32423 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 0.00000 0.00000 5.20786 0.00000 27 3PX 1.45023 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.18279 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 0.69930 -0.37420 0.04772 0.00000 31 4YY 0.00000 -0.67372 -0.41851 0.04772 0.00000 32 4ZZ 0.00000 -0.02558 0.79271 0.04772 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.83540 35 4YZ 0.49592 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T)--V (T)--V (T)--V (T)--V (T)--V Eigenvalues -- 2.24673 2.24673 2.37425 2.37425 2.37425 1 1 H 1S -0.52988 -0.52988 0.00000 0.00000 0.00000 2 2S 0.21000 0.21000 0.00000 0.00000 0.00000 3 3PX -0.21292 -0.03764 0.00000 0.35667 0.35667 4 3PY -0.03764 -0.03764 0.35667 0.00000 -0.35667 5 3PZ -0.03764 -0.21292 -0.35667 -0.35667 0.00000 6 2 H 1S 0.52988 -0.52988 0.00000 0.00000 0.00000 7 2S -0.21000 0.21000 0.00000 0.00000 0.00000 8 3PX -0.21292 0.03764 0.00000 0.35667 -0.35667 9 3PY -0.03764 0.03764 0.35667 0.00000 0.35667 10 3PZ 0.03764 -0.21292 0.35667 0.35667 0.00000 11 3 H 1S 0.52988 0.52988 0.00000 0.00000 0.00000 12 2S -0.21000 -0.21000 0.00000 0.00000 0.00000 13 3PX -0.21292 -0.03764 0.00000 -0.35667 0.35667 14 3PY 0.03764 0.03764 -0.35667 0.00000 0.35667 15 3PZ -0.03764 -0.21292 -0.35667 0.35667 0.00000 16 4 H 1S -0.52988 0.52988 0.00000 0.00000 0.00000 17 2S 0.21000 -0.21000 0.00000 0.00000 0.00000 18 3PX -0.21292 0.03764 0.00000 -0.35667 -0.35667 19 3PY 0.03764 -0.03764 -0.35667 0.00000 -0.35667 20 3PZ 0.03764 -0.21292 0.35667 -0.35667 0.00000 21 5 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX 0.32423 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.32423 0.00000 0.00000 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PX 0.18279 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.18279 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 0.83540 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.83540 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (T)--V (T)--V (T)--V (E)--V (E)--V Eigenvalues -- 2.93750 2.93750 2.93750 3.31480 3.31480 1 1 H 1S -0.19012 -0.19012 -0.19012 0.00000 0.00000 2 2S 0.22758 0.22758 0.22758 0.00000 0.00000 3 3PX 0.46591 -0.21594 -0.21594 0.05051 -0.49041 4 3PY -0.21594 0.46591 -0.21594 -0.44996 0.20146 5 3PZ -0.21594 -0.21594 0.46591 0.39945 0.28895 6 2 H 1S 0.19012 0.19012 -0.19012 0.00000 0.00000 7 2S -0.22758 -0.22758 0.22758 0.00000 0.00000 8 3PX 0.46591 -0.21594 0.21594 -0.05051 0.49041 9 3PY -0.21594 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0.03320 0.03213 0.00061 0.00061 0.00004 26 3S 0.01019 0.01861 0.00009 0.00009 0.00009 27 3PX 0.01349 0.02203 0.00008 0.00008 0.00008 28 3PY 0.01349 0.02203 0.00008 0.00008 0.00008 29 3PZ 0.01349 0.02203 0.00008 0.00008 0.00008 30 4XX -0.00016 -0.00031 0.00000 -0.00001 -0.00001 31 4YY -0.00016 -0.00031 -0.00001 0.00000 -0.00001 32 4ZZ -0.00016 -0.00031 -0.00001 -0.00001 0.00000 33 4XY 0.00202 0.00066 0.00000 0.00000 -0.00002 34 4XZ 0.00202 0.00066 0.00000 -0.00002 0.00000 35 4YZ 0.00202 0.00066 -0.00002 0.00000 0.00000 11 12 13 14 15 11 3 H 1S 0.21573 12 2S 0.16888 0.30870 13 3PX 0.00000 0.00000 0.00021 14 3PY 0.00000 0.00000 0.00000 0.00021 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 16 4 H 1S -0.00020 -0.00418 0.00005 0.00005 0.00000 17 2S -0.00418 -0.01949 0.00022 0.00022 0.00000 18 3PX 0.00005 0.00022 0.00000 0.00000 0.00000 19 3PY 0.00005 0.00022 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 B 1S -0.00313 -0.00562 -0.00007 -0.00007 -0.00007 22 2S 0.02918 0.04656 0.00063 0.00063 0.00063 23 2PX 0.03320 0.03213 0.00004 0.00061 0.00061 24 2PY 0.03320 0.03213 0.00061 0.00004 0.00061 25 2PZ 0.03320 0.03213 0.00061 0.00061 0.00004 26 3S 0.01019 0.01861 0.00009 0.00009 0.00009 27 3PX 0.01349 0.02203 0.00008 0.00008 0.00008 28 3PY 0.01349 0.02203 0.00008 0.00008 0.00008 29 3PZ 0.01349 0.02203 0.00008 0.00008 0.00008 30 4XX -0.00016 -0.00031 0.00000 -0.00001 -0.00001 31 4YY -0.00016 -0.00031 -0.00001 0.00000 -0.00001 32 4ZZ -0.00016 -0.00031 -0.00001 -0.00001 0.00000 33 4XY 0.00202 0.00066 0.00000 0.00000 -0.00002 34 4XZ 0.00202 0.00066 0.00000 -0.00002 0.00000 35 4YZ 0.00202 0.00066 -0.00002 0.00000 0.00000 16 17 18 19 20 16 4 H 1S 0.21573 17 2S 0.16888 0.30870 18 3PX 0.00000 0.00000 0.00021 19 3PY 0.00000 0.00000 0.00000 0.00021 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 21 5 B 1S -0.00313 -0.00562 -0.00007 -0.00007 -0.00007 22 2S 0.02918 0.04656 0.00063 0.00063 0.00063 23 2PX 0.03320 0.03213 0.00004 0.00061 0.00061 24 2PY 0.03320 0.03213 0.00061 0.00004 0.00061 25 2PZ 0.03320 0.03213 0.00061 0.00061 0.00004 26 3S 0.01019 0.01861 0.00009 0.00009 0.00009 27 3PX 0.01349 0.02203 0.00008 0.00008 0.00008 28 3PY 0.01349 0.02203 0.00008 0.00008 0.00008 29 3PZ 0.01349 0.02203 0.00008 0.00008 0.00008 30 4XX -0.00016 -0.00031 0.00000 -0.00001 -0.00001 31 4YY -0.00016 -0.00031 -0.00001 0.00000 -0.00001 32 4ZZ -0.00016 -0.00031 -0.00001 -0.00001 0.00000 33 4XY 0.00202 0.00066 0.00000 0.00000 -0.00002 34 4XZ 0.00202 0.00066 0.00000 -0.00002 0.00000 35 4YZ 0.00202 0.00066 -0.00002 0.00000 0.00000 21 22 23 24 25 21 5 B 1S 2.05112 22 2S 0.00196 0.15531 23 2PX 0.00000 0.00000 0.26189 24 2PY 0.00000 0.00000 0.00000 0.26189 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.26189 26 3S -0.02022 0.03745 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.06844 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.06844 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.06844 30 4XX -0.00197 -0.00172 0.00000 0.00000 0.00000 31 4YY -0.00197 -0.00172 0.00000 0.00000 0.00000 32 4ZZ -0.00197 -0.00172 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.01786 27 3PX 0.00000 0.04599 28 3PY 0.00000 0.00000 0.04599 29 3PZ 0.00000 0.00000 0.00000 0.04599 30 4XX 0.00026 0.00000 0.00000 0.00000 0.00026 31 4YY 0.00026 0.00000 0.00000 0.00000 0.00009 32 4ZZ 0.00026 0.00000 0.00000 0.00000 0.00009 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00026 32 4ZZ 0.00009 0.00026 33 4XY 0.00000 0.00000 0.00119 34 4XZ 0.00000 0.00000 0.00000 0.00119 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00119 Gross orbital populations: 1 1 1 H 1S 0.55366 2 2S 0.63099 3 3PX 0.00288 4 3PY 0.00288 5 3PZ 0.00288 6 2 H 1S 0.55366 7 2S 0.63099 8 3PX 0.00288 9 3PY 0.00288 10 3PZ 0.00288 11 3 H 1S 0.55366 12 2S 0.63099 13 3PX 0.00288 14 3PY 0.00288 15 3PZ 0.00288 16 4 H 1S 0.55366 17 2S 0.63099 18 3PX 0.00288 19 3PY 0.00288 20 3PZ 0.00288 21 5 B 1S 1.99112 22 2S 0.50004 23 2PX 0.59674 24 2PY 0.59674 25 2PZ 0.59674 26 3S 0.15217 27 3PX 0.25749 28 3PY 0.25749 29 3PZ 0.25749 30 4XX -0.00492 31 4YY -0.00492 32 4ZZ -0.00492 33 4XY 0.01185 34 4XZ 0.01185 35 4YZ 0.01185 Condensed to atoms (all electrons): 1 2 3 4 5 1 H 0.862801 -0.026963 -0.026963 -0.026963 0.411382 2 H -0.026963 0.862801 -0.026963 -0.026963 0.411382 3 H -0.026963 -0.026963 0.862801 -0.026963 0.411382 4 H -0.026963 -0.026963 -0.026963 0.862801 0.411382 5 B 0.411382 0.411382 0.411382 0.411382 3.581294 Mulliken charges: 1 1 H -0.193294 2 H -0.193294 3 H -0.193294 4 H -0.193294 5 B -0.226823 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 5 B -1.000000 Electronic spatial extent (au): = 44.7219 Charge= -1.0000 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= -12.7186 YY= -12.7186 ZZ= -12.7186 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= -0.9957 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.6314 YYYY= -25.6314 ZZZZ= -25.6314 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.7499 XXZZ= -8.7499 YYZZ= -8.7499 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.170828598731D+01 E-N=-8.868977896061D+01 KE= 2.767718342898D+01 Symmetry A KE= 2.336719786579D+01 Symmetry B1 KE= 1.436661854399D+00 Symmetry B2 KE= 1.436661854399D+00 Symmetry B3 KE= 1.436661854399D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -6.337903 10.778314 2 (A)--O -0.242528 0.905285 3 (T)--O -0.026716 0.718331 4 (T)--O -0.026716 0.718331 5 (T)--O -0.026716 0.718331 6 (T)--V 0.457540 0.531440 7 (T)--V 0.457540 0.531440 8 (T)--V 0.457540 0.531440 9 (A)--V 0.500578 0.960550 10 (T)--V 0.663156 1.321735 11 (T)--V 0.663156 1.321735 12 (T)--V 0.663156 1.321735 13 (A)--V 0.945770 1.173063 14 (T)--V 1.230589 2.105149 15 (T)--V 1.230589 2.105149 16 (T)--V 1.230589 2.105149 17 (E)--V 1.458598 1.977660 18 (E)--V 1.458598 1.977660 19 (A)--V 1.494324 2.843095 20 (T)--V 2.246733 3.043967 21 (T)--V 2.246733 3.043967 22 (T)--V 2.246733 3.043967 23 (T)--V 2.374255 2.850132 24 (T)--V 2.374255 2.850132 25 (T)--V 2.374255 2.850132 26 (T)--V 2.937499 3.445183 27 (T)--V 2.937499 3.445183 28 (T)--V 2.937499 3.445183 29 (E)--V 3.314801 3.832209 30 (E)--V 3.314801 3.832209 31 (A)--V 3.524945 4.590000 32 (T)--V 3.775060 5.066751 33 (T)--V 3.775060 5.066751 34 (T)--V 3.775060 5.066751 35 (A)--V 3.893430 7.632574 Total kinetic energy from orbitals= 2.767718342898D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 3899 in NPA, 5045 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05182 0.34330 2 H 1 S Ryd( 2S) 0.00008 1.06378 3 H 1 px Ryd( 2p) 0.00015 2.90465 4 H 1 py Ryd( 2p) 0.00015 2.90465 5 H 1 pz Ryd( 2p) 0.00015 2.90465 6 H 2 S Val( 1S) 1.05182 0.34330 7 H 2 S Ryd( 2S) 0.00008 1.06378 8 H 2 px Ryd( 2p) 0.00015 2.90465 9 H 2 py Ryd( 2p) 0.00015 2.90465 10 H 2 pz Ryd( 2p) 0.00015 2.90465 11 H 3 S Val( 1S) 1.05182 0.34330 12 H 3 S Ryd( 2S) 0.00008 1.06378 13 H 3 px Ryd( 2p) 0.00015 2.90465 14 H 3 py Ryd( 2p) 0.00015 2.90465 15 H 3 pz Ryd( 2p) 0.00015 2.90465 16 H 4 S Val( 1S) 1.05182 0.34330 17 H 4 S Ryd( 2S) 0.00008 1.06378 18 H 4 px Ryd( 2p) 0.00015 2.90465 19 H 4 py Ryd( 2p) 0.00015 2.90465 20 H 4 pz Ryd( 2p) 0.00015 2.90465 21 B 5 S Cor( 1S) 1.99969 -6.20296 22 B 5 S Val( 2S) 0.78499 0.47797 23 B 5 S Ryd( 3S) 0.00000 1.11022 24 B 5 S Ryd( 4S) 0.00000 3.55134 25 B 5 px Val( 2p) 1.00129 0.39453 26 B 5 px Ryd( 3p) 0.00000 0.66428 27 B 5 py Val( 2p) 1.00129 0.39453 28 B 5 py Ryd( 3p) 0.00000 0.66428 29 B 5 pz Val( 2p) 1.00129 0.39453 30 B 5 pz Ryd( 3p) 0.00000 0.66428 31 B 5 dxy Ryd( 3d) 0.00069 2.58273 32 B 5 dxz Ryd( 3d) 0.00069 2.58273 33 B 5 dyz Ryd( 3d) 0.00069 2.58273 34 B 5 dx2y2 Ryd( 3d) 0.00000 1.97721 35 B 5 dz2 Ryd( 3d) 0.00000 1.97721 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05234 0.00000 1.05182 0.00053 1.05234 H 2 -0.05234 0.00000 1.05182 0.00053 1.05234 H 3 -0.05234 0.00000 1.05182 0.00053 1.05234 H 4 -0.05234 0.00000 1.05182 0.00053 1.05234 B 5 -0.79063 1.99969 3.78886 0.00208 5.79063 ======================================================================= * Total * -1.00000 1.99969 7.99613 0.00419 10.00000 Natural Population -------------------------------------------------------- Core 1.99969 ( 99.9843% of 2) Valence 7.99613 ( 99.9516% of 8) Natural Minimal Basis 9.99581 ( 99.9581% of 10) Natural Rydberg Basis 0.00419 ( 0.0419% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.05) H 2 1S( 1.05) H 3 1S( 1.05) H 4 1S( 1.05) B 5 [core]2S( 0.78)2p( 3.00) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.98147 0.01853 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99969 ( 99.984% of 2) Valence Lewis 7.98178 ( 99.772% of 8) ================== ============================ Total Lewis 9.98147 ( 99.815% of 10) ----------------------------------------------------- Valence non-Lewis 0.01791 ( 0.179% of 10) Rydberg non-Lewis 0.00062 ( 0.006% of 10) ================== ============================ Total non-Lewis 0.01853 ( 0.185% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99545) BD ( 1) H 1 - B 5 ( 52.62%) 0.7254* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0000 -0.0108 -0.0108 -0.0108 ( 47.38%) 0.6883* B 5 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0000 0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0132 0.0132 0.0132 0.0000 0.0000 2. (1.99545) BD ( 1) H 2 - B 5 ( 52.62%) 0.7254* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0000 0.0108 0.0108 -0.0108 ( 47.38%) 0.6883* B 5 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0000 0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0132 -0.0132 -0.0132 0.0000 0.0000 3. (1.99545) BD ( 1) H 3 - B 5 ( 52.62%) 0.7254* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0000 0.0108 -0.0108 0.0108 ( 47.38%) 0.6883* B 5 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0000 0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0132 0.0132 -0.0132 0.0000 0.0000 4. (1.99545) BD ( 1) H 4 - B 5 ( 52.62%) 0.7254* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0000 -0.0108 0.0108 0.0108 ( 47.38%) 0.6883* B 5 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0000 0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0132 -0.0132 0.0132 0.0000 0.0000 5. (1.99969) CR ( 1) B 5 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 6. (0.00008) RY*( 1) H 1 s( 99.66%)p 0.00( 0.34%) 7. (0.00004) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 8. (0.00004) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) H 1 s( 0.37%)p99.99( 99.63%) 10. (0.00008) RY*( 1) H 2 s( 99.66%)p 0.00( 0.34%) 11. (0.00004) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 12. (0.00004) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 4) H 2 s( 0.37%)p99.99( 99.63%) 14. (0.00008) RY*( 1) H 3 s( 99.66%)p 0.00( 0.34%) 15. (0.00004) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 16. (0.00004) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*( 4) H 3 s( 0.37%)p99.99( 99.63%) 18. (0.00008) RY*( 1) H 4 s( 99.66%)p 0.00( 0.34%) 19. (0.00004) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 20. (0.00004) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 4) H 4 s( 0.37%)p99.99( 99.63%) 22. (0.00000) RY*( 1) B 5 s(100.00%) 23. (0.00000) RY*( 2) B 5 s(100.00%) 24. (0.00000) RY*( 3) B 5 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 4) B 5 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 5) B 5 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 6) B 5 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 28. (0.00000) RY*( 7) B 5 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 29. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 30. (0.00000) RY*( 9) B 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) B 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00448) BD*( 1) H 1 - B 5 ( 47.38%) 0.6883* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0000 0.0108 0.0108 0.0108 ( 52.62%) -0.7254* B 5 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0000 -0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0132 -0.0132 -0.0132 0.0000 0.0000 33. (0.00448) BD*( 1) H 2 - B 5 ( 47.38%) 0.6883* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0000 -0.0108 -0.0108 0.0108 ( 52.62%) -0.7254* B 5 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0000 -0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0132 0.0132 0.0132 0.0000 0.0000 34. (0.00448) BD*( 1) H 3 - B 5 ( 47.38%) 0.6883* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0000 -0.0108 0.0108 -0.0108 ( 52.62%) -0.7254* B 5 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0000 -0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0132 -0.0132 0.0132 0.0000 0.0000 35. (0.00448) BD*( 1) H 4 - B 5 ( 47.38%) 0.6883* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0000 0.0108 -0.0108 -0.0108 ( 52.62%) -0.7254* B 5 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0000 -0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0132 0.0132 -0.0132 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 5 / 33. BD*( 1) H 2 - B 5 1.50 0.99 0.034 1. BD ( 1) H 1 - B 5 / 34. BD*( 1) H 3 - B 5 1.50 0.99 0.034 1. BD ( 1) H 1 - B 5 / 35. BD*( 1) H 4 - B 5 1.50 0.99 0.034 2. BD ( 1) H 2 - B 5 / 32. BD*( 1) H 1 - B 5 1.50 0.99 0.034 2. BD ( 1) H 2 - B 5 / 34. BD*( 1) H 3 - B 5 1.50 0.99 0.034 2. BD ( 1) H 2 - B 5 / 35. BD*( 1) H 4 - B 5 1.50 0.99 0.034 3. BD ( 1) H 3 - B 5 / 32. BD*( 1) H 1 - B 5 1.50 0.99 0.034 3. BD ( 1) H 3 - B 5 / 33. BD*( 1) H 2 - B 5 1.50 0.99 0.034 3. BD ( 1) H 3 - B 5 / 35. BD*( 1) H 4 - B 5 1.50 0.99 0.034 4. BD ( 1) H 4 - B 5 / 32. BD*( 1) H 1 - B 5 1.50 0.99 0.034 4. BD ( 1) H 4 - B 5 / 33. BD*( 1) H 2 - B 5 1.50 0.99 0.034 4. BD ( 1) H 4 - B 5 / 34. BD*( 1) H 3 - B 5 1.50 0.99 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4B) 1. BD ( 1) H 1 - B 5 1.99545 -0.11119 33(g),34(g),35(g) 2. BD ( 1) H 2 - B 5 1.99545 -0.11119 32(g),34(g),35(g) 3. BD ( 1) H 3 - B 5 1.99545 -0.11119 32(g),33(g),35(g) 4. BD ( 1) H 4 - B 5 1.99545 -0.11119 32(g),33(g),34(g) 5. CR ( 1) B 5 1.99969 -6.20296 6. RY*( 1) H 1 0.00008 1.09237 7. RY*( 2) H 1 0.00004 2.64861 8. RY*( 3) H 1 0.00004 2.64861 9. RY*( 4) H 1 0.00000 3.38451 10. RY*( 1) H 2 0.00008 1.09237 11. RY*( 2) H 2 0.00004 2.64861 12. RY*( 3) H 2 0.00004 2.64861 13. RY*( 4) H 2 0.00000 3.38451 14. RY*( 1) H 3 0.00008 1.09237 15. RY*( 2) H 3 0.00004 2.64861 16. RY*( 3) H 3 0.00004 2.64861 17. RY*( 4) H 3 0.00000 3.38451 18. RY*( 1) H 4 0.00008 1.09237 19. RY*( 2) H 4 0.00004 2.64861 20. RY*( 3) H 4 0.00004 2.64861 21. RY*( 4) H 4 0.00000 3.38451 22. RY*( 1) B 5 0.00000 1.11022 23. RY*( 2) B 5 0.00000 3.55134 24. RY*( 3) B 5 0.00000 0.66428 25. RY*( 4) B 5 0.00000 0.66428 26. RY*( 5) B 5 0.00000 0.66428 27. RY*( 6) B 5 0.00000 2.57323 28. RY*( 7) B 5 0.00000 2.57323 29. RY*( 8) B 5 0.00000 2.57323 30. RY*( 9) B 5 0.00000 1.97721 31. RY*( 10) B 5 0.00000 1.97721 32. BD*( 1) H 1 - B 5 0.00448 0.88065 33. BD*( 1) H 2 - B 5 0.00448 0.88065 34. BD*( 1) H 3 - B 5 0.00448 0.88065 35. BD*( 1) H 4 - B 5 0.00448 0.88065 ------------------------------- Total Lewis 9.98147 ( 99.8147%) Valence non-Lewis 0.01791 ( 0.1791%) Rydberg non-Lewis 0.00062 ( 0.0062%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 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 1 0.032463394 -0.091823893 -0.000000069 2 1 0.032465123 0.045911315 0.079521483 3 1 0.032465011 0.045911395 -0.079521483 4 1 -0.097393528 0.000001183 0.000000069 5 5 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.097393528 RMS 0.050293802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097393528 RMS 0.052059031 Search for a local minimum. Step number 1 out of a maximum of 24 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 A1 R1 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 R4 0.00000 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.01029 D2 0.00000 0.01029 D3 0.00000 0.00000 0.01029 D4 0.00000 0.00000 0.00000 0.01029 ITU= 0 Eigenvalues --- 0.05635 0.06236 0.09013 0.16000 0.16000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-8.32822283D-02 EMin= 5.63524899D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.08017837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.73D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.09739 0.00000 0.15000 0.15000 2.17201 R2 2.02201 0.09739 0.00000 0.15000 0.15000 2.17201 R3 2.02201 0.09739 0.00000 0.15000 0.15000 2.17201 R4 2.02201 0.09739 0.00000 0.15000 0.15000 2.17201 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.097394 0.000450 NO RMS Force 0.052059 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.080178 0.001200 NO Predicted change in Energy=-4.168257D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.042555 -1.315845 -0.000001 2 1 0 0.042575 0.309618 0.938462 3 1 0 0.042574 0.309619 -0.938462 4 1 0 -1.489934 -0.232184 0.000001 5 5 0 -0.340557 -0.232198 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.876924 0.000000 3 H 1.876924 1.876924 0.000000 4 H 1.876924 1.876924 1.876924 0.000000 5 B 1.149377 1.149377 1.149377 1.149377 0.000000 Stoichiometry BH4(1-) Framework group TD[O(B),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Omega: Change in point group or standard orientation. Old FWG=T [O(B1),4C3(H1)] New FWG=TD [O(B1),4C3(H1)] 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 1 0 0.663593 0.663593 0.663593 2 1 0 -0.663593 -0.663593 0.663593 3 1 0 -0.663593 0.663593 -0.663593 4 1 0 0.663593 -0.663593 -0.663593 5 5 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.3438383 142.3438383 142.3438383 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.8997052556 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 1.03D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ac5116\Documents\Yr1 IMM2\Opts\AC5116_BH4_OPTF_POP_anharm.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 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=1086739. 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) = -27.2365366412 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.9968 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 1 0.014103258 -0.039891580 -0.000000030 2 1 0.014104010 0.019945516 0.034546974 3 1 0.014103961 0.019945550 -0.034546974 4 1 -0.042311229 0.000000514 0.000000030 5 5 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.042311229 RMS 0.021849425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042311229 RMS 0.022616303 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.09D-02 DEPred=-4.17D-02 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.81D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37103 R2 -0.00127 0.37103 R3 -0.00127 -0.00127 0.37103 R4 -0.00127 -0.00127 -0.00127 0.37103 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.01029 D2 0.00000 0.01029 D3 0.00000 0.00000 0.01029 D4 0.00000 0.00000 0.00000 0.01029 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05635 0.06236 0.09013 0.16000 0.16000 Eigenvalues --- 0.36722 0.37230 0.37230 0.37230 RFO step: Lambda= 0.00000000D+00 EMin= 5.63524899D-02 Quartic linear search produced a step of 1.19765. Iteration 1 RMS(Cart)= 0.09602546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.59D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17201 0.04231 0.17965 0.00000 0.17965 2.35165 R2 2.17201 0.04231 0.17965 0.00000 0.17965 2.35165 R3 2.17201 0.04231 0.17965 0.00000 0.17965 2.35165 R4 2.17201 0.04231 0.17965 0.00000 0.17965 2.35165 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.042311 0.000450 NO RMS Force 0.022616 0.000300 NO Maximum Displacement 0.179647 0.001800 NO RMS Displacement 0.096025 0.001200 NO Predicted change in Energy=-6.702011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.074242 -1.405474 -0.000001 2 1 0 0.074264 0.354432 1.016082 3 1 0 0.074263 0.354433 -1.016082 4 1 0 -1.584999 -0.232183 0.000001 5 5 0 -0.340557 -0.232198 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.032165 0.000000 3 H 2.032165 2.032165 0.000000 4 H 2.032165 2.032165 2.032165 0.000000 5 B 1.244442 1.244442 1.244442 1.244442 0.000000 Stoichiometry BH4(1-) Framework group TD[O(B),4C3(H)] 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 1 0 0.718479 0.718479 0.718479 2 1 0 -0.718479 -0.718479 0.718479 3 1 0 -0.718479 0.718479 -0.718479 4 1 0 0.718479 -0.718479 -0.718479 5 5 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 121.4267007 121.4267007 121.4267007 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.0670567173 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 1.54D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ac5116\Documents\Yr1 IMM2\Opts\AC5116_BH4_OPTF_POP_anharm.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 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=1086739. 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) = -27.2498905090 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0099 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 1 -0.000631974 0.001787561 0.000000001 2 1 -0.000632007 -0.000893768 -0.001548066 3 1 -0.000632005 -0.000893770 0.001548066 4 1 0.001895986 -0.000000023 -0.000000001 5 5 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895986 RMS 0.000979083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001895986 RMS 0.001013447 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.34D-02 DEPred=-6.70D-03 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 8.4853D-01 1.0779D+00 Trust test= 1.99D+00 RLast= 3.59D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34075 R2 -0.03156 0.34075 R3 -0.03156 -0.03156 0.34075 R4 -0.03156 -0.03156 -0.03156 0.34075 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.01029 D2 0.00000 0.01029 D3 0.00000 0.00000 0.01029 D4 0.00000 0.00000 0.00000 0.01029 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05635 0.06236 0.09013 0.16000 0.16000 Eigenvalues --- 0.24608 0.37230 0.37230 0.37230 RFO step: Lambda= 0.00000000D+00 EMin= 5.63524899D-02 Quartic linear search produced a step of -0.05373. Iteration 1 RMS(Cart)= 0.00515913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.39D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35165 -0.00190 -0.00965 0.00000 -0.00965 2.34200 R2 2.35165 -0.00190 -0.00965 0.00000 -0.00965 2.34200 R3 2.35165 -0.00190 -0.00965 0.00000 -0.00965 2.34200 R4 2.35165 -0.00190 -0.00965 0.00000 -0.00965 2.34200 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.001896 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.009652 0.001800 NO RMS Displacement 0.005159 0.001200 NO Predicted change in Energy=-2.735074D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.072540 -1.400659 -0.000001 2 1 0 0.072562 0.352024 1.011912 3 1 0 0.072561 0.352025 -1.011912 4 1 0 -1.579891 -0.232183 0.000001 5 5 0 -0.340557 -0.232198 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.023824 0.000000 3 H 2.023824 2.023824 0.000000 4 H 2.023824 2.023824 2.023824 0.000000 5 B 1.239334 1.239334 1.239334 1.239334 0.000000 Stoichiometry BH4(1-) Framework group TD[O(B),4C3(H)] 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 1 0 0.715530 0.715530 0.715530 2 1 0 -0.715530 -0.715530 0.715530 3 1 0 -0.715530 0.715530 -0.715530 4 1 0 0.715530 -0.715530 -0.715530 5 5 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 122.4296097 122.4296097 122.4296097 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.1085450383 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 1.51D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ac5116\Documents\Yr1 IMM2\Opts\AC5116_BH4_OPTF_POP_anharm.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=1086739. 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) = -27.2499270065 A.U. after 6 cycles NFock= 6 Conv=0.10D-08 -V/T= 2.0093 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 1 0.000004328 -0.000012241 0.000000000 2 1 0.000004328 0.000006120 0.000010601 3 1 0.000004328 0.000006121 -0.000010601 4 1 -0.000012984 0.000000000 0.000000000 5 5 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012984 RMS 0.000006705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012984 RMS 0.000006940 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -3.65D-05 DEPred=-2.74D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 1.4270D+00 5.7911D-02 Trust test= 1.33D+00 RLast= 1.93D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.32867 R2 -0.04363 0.32867 R3 -0.04363 -0.04363 0.32867 R4 -0.04363 -0.04363 -0.04363 0.32867 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.01029 D2 0.00000 0.01029 D3 0.00000 0.00000 0.01029 D4 0.00000 0.00000 0.00000 0.01029 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05635 0.06236 0.09013 0.16000 0.16000 Eigenvalues --- 0.19778 0.37230 0.37230 0.37230 RFO step: Lambda= 0.00000000D+00 EMin= 5.63524899D-02 Quartic linear search produced a step of -0.00672. Iteration 1 RMS(Cart)= 0.00003467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.52D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34200 0.00001 0.00006 0.00000 0.00006 2.34207 R2 2.34200 0.00001 0.00006 0.00000 0.00006 2.34207 R3 2.34200 0.00001 0.00006 0.00000 0.00006 2.34207 R4 2.34200 0.00001 0.00006 0.00000 0.00006 2.34207 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000065 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-1.704406D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.2393 -DE/DX = 0.0 ! ! R2 R(2,5) 1.2393 -DE/DX = 0.0 ! ! R3 R(3,5) 1.2393 -DE/DX = 0.0 ! ! R4 R(4,5) 1.2393 -DE/DX = 0.0 ! ! A1 A(1,5,2) 109.4712 -DE/DX = 0.0 ! ! A2 A(1,5,3) 109.4712 -DE/DX = 0.0 ! ! A3 A(1,5,4) 109.4712 -DE/DX = 0.0 ! ! A4 A(2,5,3) 109.4712 -DE/DX = 0.0 ! ! A5 A(2,5,4) 109.4712 -DE/DX = 0.0 ! ! A6 A(3,5,4) 109.4712 -DE/DX = 0.0 ! ! D1 D(1,5,3,2) -120.0 -DE/DX = 0.0 ! ! D2 D(1,5,4,2) 120.0 -DE/DX = 0.0 ! ! D3 D(1,5,4,3) -120.0 -DE/DX = 0.0 ! ! D4 D(2,5,4,3) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.072540 -1.400659 -0.000001 2 1 0 0.072562 0.352024 1.011912 3 1 0 0.072561 0.352025 -1.011912 4 1 0 -1.579891 -0.232183 0.000001 5 5 0 -0.340557 -0.232198 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.023824 0.000000 3 H 2.023824 2.023824 0.000000 4 H 2.023824 2.023824 2.023824 0.000000 5 B 1.239334 1.239334 1.239334 1.239334 0.000000 Stoichiometry BH4(1-) Framework group TD[O(B),4C3(H)] 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 1 0 0.715530 0.715530 0.715530 2 1 0 -0.715530 -0.715530 0.715530 3 1 0 -0.715530 0.715530 -0.715530 4 1 0 0.715530 -0.715530 -0.715530 5 5 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 122.4296097 122.4296097 122.4296097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.42128 -0.22587 -0.03183 -0.03183 -0.03183 Alpha virt. eigenvalues -- 0.41617 0.41617 0.41617 0.43601 0.67306 Alpha virt. eigenvalues -- 0.67306 0.67306 0.96295 1.14572 1.14572 Alpha virt. eigenvalues -- 1.14572 1.23931 1.44137 1.44137 1.99014 Alpha virt. eigenvalues -- 1.99014 1.99014 2.31823 2.31823 2.31823 Alpha virt. eigenvalues -- 2.72148 2.72148 2.72148 2.91662 2.91662 Alpha virt. eigenvalues -- 3.13945 3.42533 3.42533 3.42533 3.89130 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -6.42128 -0.22587 -0.03183 -0.03183 -0.03183 1 1 H 1S -0.00073 0.13879 0.16315 0.16315 0.16315 2 2S 0.00504 0.14288 0.23235 0.23235 0.23235 3 3PX -0.00009 -0.00531 0.00200 -0.00357 -0.00357 4 3PY -0.00009 -0.00531 -0.00357 -0.00357 0.00200 5 3PZ -0.00009 -0.00531 -0.00357 0.00200 -0.00357 6 2 H 1S -0.00073 0.13879 -0.16315 0.16315 -0.16315 7 2S 0.00504 0.14288 -0.23235 0.23235 -0.23235 8 3PX 0.00009 0.00531 0.00200 0.00357 -0.00357 9 3PY 0.00009 0.00531 -0.00357 0.00357 0.00200 10 3PZ -0.00009 -0.00531 0.00357 0.00200 0.00357 11 3 H 1S -0.00073 0.13879 -0.16315 -0.16315 0.16315 12 2S 0.00504 0.14288 -0.23235 -0.23235 0.23235 13 3PX 0.00009 0.00531 0.00200 -0.00357 0.00357 14 3PY -0.00009 -0.00531 0.00357 0.00357 0.00200 15 3PZ 0.00009 0.00531 -0.00357 0.00200 0.00357 16 4 H 1S -0.00073 0.13879 0.16315 -0.16315 -0.16315 17 2S 0.00504 0.14288 0.23235 -0.23235 -0.23235 18 3PX -0.00009 -0.00531 0.00200 0.00357 0.00357 19 3PY 0.00009 0.00531 0.00357 -0.00357 0.00200 20 3PZ 0.00009 0.00531 0.00357 0.00200 -0.00357 21 5 B 1S 0.99302 -0.18595 0.00000 0.00000 0.00000 22 2S 0.05565 0.28441 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.33278 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.33278 25 2PZ 0.00000 0.00000 0.00000 0.33278 0.00000 26 3S -0.02619 0.17215 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.14393 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.14393 29 3PZ 0.00000 0.00000 0.00000 0.14393 0.00000 30 4XX -0.00908 0.00055 0.00000 0.00000 0.00000 31 4YY -0.00908 0.00055 0.00000 0.00000 0.00000 32 4ZZ -0.00908 0.00055 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.02425 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.02425 35 4YZ 0.00000 0.00000 0.02425 0.00000 0.00000 6 7 8 9 10 (T2)--V (T2)--V (T2)--V (A1)--V (T2)--V Eigenvalues -- 0.41617 0.41617 0.41617 0.43601 0.67306 1 1 H 1S -0.05772 -0.05772 -0.05772 0.02247 -0.15796 2 2S -1.03652 -1.03652 -1.03652 -1.29300 0.03884 3 3PX -0.00360 -0.00360 0.00912 -0.00205 0.01493 4 3PY 0.00912 -0.00360 -0.00360 -0.00205 0.01381 5 3PZ -0.00360 0.00912 -0.00360 -0.00205 0.01493 6 2 H 1S 0.05772 -0.05772 0.05772 0.02247 0.15796 7 2S 1.03652 -1.03652 1.03652 -1.29300 -0.03884 8 3PX -0.00360 0.00360 0.00912 0.00205 0.01493 9 3PY 0.00912 0.00360 -0.00360 0.00205 0.01381 10 3PZ 0.00360 0.00912 0.00360 -0.00205 -0.01493 11 3 H 1S -0.05772 0.05772 0.05772 0.02247 -0.15796 12 2S -1.03652 1.03652 1.03652 -1.29300 0.03884 13 3PX 0.00360 -0.00360 0.00912 0.00205 -0.01493 14 3PY 0.00912 0.00360 0.00360 -0.00205 0.01381 15 3PZ 0.00360 0.00912 -0.00360 0.00205 -0.01493 16 4 H 1S 0.05772 0.05772 -0.05772 0.02247 0.15796 17 2S 1.03652 1.03652 -1.03652 -1.29300 -0.03884 18 3PX 0.00360 0.00360 0.00912 -0.00205 -0.01493 19 3PY 0.00912 -0.00360 0.00360 0.00205 0.01381 20 3PZ -0.00360 0.00912 0.00360 0.00205 0.01493 21 5 B 1S 0.00000 0.00000 0.00000 -0.19477 0.00000 22 2S 0.00000 0.00000 0.00000 0.21321 0.00000 23 2PX 0.00000 0.00000 0.25729 0.00000 0.00000 24 2PY 0.25729 0.00000 0.00000 0.00000 -1.03254 25 2PZ 0.00000 0.25729 0.00000 0.00000 0.00000 26 3S 0.00000 0.00000 0.00000 3.26422 0.00000 27 3PX 0.00000 0.00000 1.68666 0.00000 0.00000 28 3PY 1.68666 0.00000 0.00000 0.00000 1.16010 29 3PZ 0.00000 1.68666 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 0.00000 0.02641 0.00000 31 4YY 0.00000 0.00000 0.00000 0.02641 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.02641 0.00000 33 4XY 0.00000 -0.00722 0.00000 0.00000 0.00000 34 4XZ -0.00722 0.00000 0.00000 0.00000 -0.04207 35 4YZ 0.00000 0.00000 -0.00722 0.00000 0.00000 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.67306 0.67306 0.96295 1.14572 1.14572 1 1 H 1S -0.15796 -0.15796 -0.36015 0.53247 0.53247 2 2S 0.03884 0.03884 -0.91227 -1.02667 -1.02667 3 3PX 0.01493 0.01381 -0.00479 -0.00516 0.03541 4 3PY 0.01493 0.01493 -0.00479 0.03541 -0.00516 5 3PZ 0.01381 0.01493 -0.00479 0.03541 0.03541 6 2 H 1S -0.15796 0.15796 -0.36015 -0.53247 -0.53247 7 2S 0.03884 -0.03884 -0.91227 1.02667 1.02667 8 3PX -0.01493 0.01381 0.00479 -0.00516 0.03541 9 3PY -0.01493 0.01493 0.00479 0.03541 -0.00516 10 3PZ 0.01381 -0.01493 -0.00479 -0.03541 -0.03541 11 3 H 1S 0.15796 0.15796 -0.36015 -0.53247 0.53247 12 2S -0.03884 -0.03884 -0.91227 1.02667 -1.02667 13 3PX 0.01493 0.01381 0.00479 -0.00516 -0.03541 14 3PY -0.01493 -0.01493 -0.00479 -0.03541 -0.00516 15 3PZ 0.01381 0.01493 0.00479 0.03541 -0.03541 16 4 H 1S 0.15796 -0.15796 -0.36015 0.53247 -0.53247 17 2S -0.03884 0.03884 -0.91227 -1.02667 1.02667 18 3PX -0.01493 0.01381 -0.00479 -0.00516 -0.03541 19 3PY 0.01493 -0.01493 0.00479 -0.03541 -0.00516 20 3PZ 0.01381 -0.01493 0.00479 -0.03541 0.03541 21 5 B 1S 0.00000 0.00000 -0.13656 0.00000 0.00000 22 2S 0.00000 0.00000 -1.72466 0.00000 0.00000 23 2PX 0.00000 -1.03254 0.00000 -0.60073 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 -0.60073 25 2PZ -1.03254 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 0.00000 4.79227 0.00000 0.00000 27 3PX 0.00000 1.16010 0.00000 1.23336 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 1.23336 29 3PZ 1.16010 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 -0.08569 0.00000 0.00000 31 4YY 0.00000 0.00000 -0.08569 0.00000 0.00000 32 4ZZ 0.00000 0.00000 -0.08569 0.00000 0.00000 33 4XY -0.04207 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.37948 35 4YZ 0.00000 -0.04207 0.00000 0.37948 0.00000 16 17 18 19 20 (T2)--V (A1)--V (E)--V (E)--V (T2)--V Eigenvalues -- 1.14572 1.23931 1.44137 1.44137 1.99014 1 1 H 1S 0.53247 0.55050 0.00000 0.00000 -0.43403 2 2S -1.02667 -1.39132 0.00000 0.00000 0.13469 3 3PX 0.03541 0.03147 -0.00096 0.13211 -0.17408 4 3PY 0.03541 0.03147 -0.11393 -0.06689 -0.02554 5 3PZ -0.00516 0.03147 0.11489 -0.06522 -0.02554 6 2 H 1S 0.53247 0.55050 0.00000 0.00000 0.43403 7 2S -1.02667 -1.39132 0.00000 0.00000 -0.13469 8 3PX -0.03541 -0.03147 0.00096 -0.13211 -0.17408 9 3PY -0.03541 -0.03147 0.11393 0.06689 -0.02554 10 3PZ -0.00516 0.03147 0.11489 -0.06522 0.02554 11 3 H 1S -0.53247 0.55050 0.00000 0.00000 0.43403 12 2S 1.02667 -1.39132 0.00000 0.00000 -0.13469 13 3PX 0.03541 -0.03147 0.00096 -0.13211 -0.17408 14 3PY -0.03541 0.03147 -0.11393 -0.06689 0.02554 15 3PZ -0.00516 -0.03147 -0.11489 0.06522 -0.02554 16 4 H 1S -0.53247 0.55050 0.00000 0.00000 -0.43403 17 2S 1.02667 -1.39132 0.00000 0.00000 0.13469 18 3PX -0.03541 0.03147 -0.00096 0.13211 -0.17408 19 3PY 0.03541 -0.03147 0.11393 0.06689 0.02554 20 3PZ -0.00516 -0.03147 -0.11489 0.06522 0.02554 21 5 B 1S 0.00000 0.04088 0.00000 0.00000 0.00000 22 2S 0.00000 -1.82733 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.07605 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.60073 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 4.45834 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.30526 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 1.23336 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 0.02635 -0.00599 0.82343 0.00000 31 4YY 0.00000 0.02635 -0.71011 -0.41690 0.00000 32 4ZZ 0.00000 0.02635 0.71611 -0.40652 0.00000 33 4XY 0.37948 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.85382 21 22 23 24 25 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.99014 1.99014 2.31823 2.31823 2.31823 1 1 H 1S -0.43403 -0.43403 0.00000 0.00000 0.00000 2 2S 0.13469 0.13469 0.00000 0.00000 0.00000 3 3PX -0.02554 -0.02554 0.00000 0.35407 0.35407 4 3PY -0.02554 -0.17408 0.35407 0.00000 -0.35407 5 3PZ -0.17408 -0.02554 -0.35407 -0.35407 0.00000 6 2 H 1S -0.43403 0.43403 0.00000 0.00000 0.00000 7 2S 0.13469 -0.13469 0.00000 0.00000 0.00000 8 3PX 0.02554 -0.02554 0.00000 0.35407 -0.35407 9 3PY 0.02554 -0.17408 0.35407 0.00000 0.35407 10 3PZ -0.17408 0.02554 0.35407 0.35407 0.00000 11 3 H 1S 0.43403 -0.43403 0.00000 0.00000 0.00000 12 2S -0.13469 0.13469 0.00000 0.00000 0.00000 13 3PX -0.02554 0.02554 0.00000 -0.35407 0.35407 14 3PY 0.02554 -0.17408 -0.35407 0.00000 0.35407 15 3PZ -0.17408 0.02554 -0.35407 0.35407 0.00000 16 4 H 1S 0.43403 0.43403 0.00000 0.00000 0.00000 17 2S -0.13469 -0.13469 0.00000 0.00000 0.00000 18 3PX 0.02554 0.02554 0.00000 -0.35407 -0.35407 19 3PY -0.02554 -0.17408 -0.35407 0.00000 -0.35407 20 3PZ -0.17408 -0.02554 0.35407 -0.35407 0.00000 21 5 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.07605 0.00000 0.00000 0.00000 25 2PZ 0.07605 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.30526 0.00000 0.00000 0.00000 29 3PZ 0.30526 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XY 0.85382 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.85382 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.72148 2.72148 2.72148 2.91662 2.91662 1 1 H 1S 0.07813 0.07813 0.07813 0.00000 0.00000 2 2S -0.24834 -0.24834 -0.24834 0.00000 0.00000 3 3PX 0.24059 0.24059 -0.40519 0.32643 0.27427 4 3PY -0.40519 0.24059 0.24059 -0.40074 0.14557 5 3PZ 0.24059 -0.40519 0.24059 0.07430 -0.41983 6 2 H 1S -0.07813 0.07813 -0.07813 0.00000 0.00000 7 2S 0.24834 -0.24834 0.24834 0.00000 0.00000 8 3PX 0.24059 -0.24059 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-0.00003 22 2S 0.02019 0.04116 0.00040 0.00040 0.00040 23 2PX 0.02354 0.03210 -0.00002 0.00034 0.00034 24 2PY 0.02354 0.03210 0.00034 -0.00002 0.00034 25 2PZ 0.02354 0.03210 0.00034 0.00034 -0.00002 26 3S 0.01549 0.03279 0.00014 0.00014 0.00014 27 3PX 0.01241 0.02417 0.00005 0.00007 0.00007 28 3PY 0.01241 0.02417 0.00007 0.00005 0.00007 29 3PZ 0.01241 0.02417 0.00007 0.00007 0.00005 30 4XX 0.00003 0.00002 0.00000 0.00000 0.00000 31 4YY 0.00003 0.00002 0.00000 0.00000 0.00000 32 4ZZ 0.00003 0.00002 0.00000 0.00000 0.00000 33 4XY 0.00163 0.00082 0.00001 0.00001 -0.00002 34 4XZ 0.00163 0.00082 0.00001 -0.00002 0.00001 35 4YZ 0.00163 0.00082 -0.00002 0.00001 0.00001 16 17 18 19 20 16 4 H 1S 0.19823 17 2S 0.17583 0.36480 18 3PX 0.00000 0.00000 0.00012 19 3PY 0.00000 0.00000 0.00000 0.00012 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 21 5 B 1S -0.00127 -0.00436 -0.00003 -0.00003 -0.00003 22 2S 0.02019 0.04116 0.00040 0.00040 0.00040 23 2PX 0.02354 0.03210 -0.00002 0.00034 0.00034 24 2PY 0.02354 0.03210 0.00034 -0.00002 0.00034 25 2PZ 0.02354 0.03210 0.00034 0.00034 -0.00002 26 3S 0.01549 0.03279 0.00014 0.00014 0.00014 27 3PX 0.01241 0.02417 0.00005 0.00007 0.00007 28 3PY 0.01241 0.02417 0.00007 0.00005 0.00007 29 3PZ 0.01241 0.02417 0.00007 0.00007 0.00005 30 4XX 0.00003 0.00002 0.00000 0.00000 0.00000 31 4YY 0.00003 0.00002 0.00000 0.00000 0.00000 32 4ZZ 0.00003 0.00002 0.00000 0.00000 0.00000 33 4XY 0.00163 0.00082 0.00001 0.00001 -0.00002 34 4XZ 0.00163 0.00082 0.00001 -0.00002 0.00001 35 4YZ 0.00163 0.00082 -0.00002 0.00001 0.00001 21 22 23 24 25 21 5 B 1S 2.04133 22 2S 0.00106 0.16798 23 2PX 0.00000 0.00000 0.22148 24 2PY 0.00000 0.00000 0.00000 0.22148 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.22148 26 3S -0.02306 0.08055 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.05974 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.05974 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.05974 30 4XX -0.00166 -0.00051 0.00000 0.00000 0.00000 31 4YY -0.00166 -0.00051 0.00000 0.00000 0.00000 32 4ZZ -0.00166 -0.00051 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.06064 27 3PX 0.00000 0.04143 28 3PY 0.00000 0.00000 0.04143 29 3PZ 0.00000 0.00000 0.00000 0.04143 30 4XX 0.00042 0.00000 0.00000 0.00000 0.00017 31 4YY 0.00042 0.00000 0.00000 0.00000 0.00006 32 4ZZ 0.00042 0.00000 0.00000 0.00000 0.00006 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00017 32 4ZZ 0.00006 0.00017 33 4XY 0.00000 0.00000 0.00118 34 4XZ 0.00000 0.00000 0.00000 0.00118 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 Gross orbital populations: 1 1 1 H 1S 0.51058 2 2S 0.70992 3 3PX 0.00174 4 3PY 0.00174 5 3PZ 0.00174 6 2 H 1S 0.51058 7 2S 0.70992 8 3PX 0.00174 9 3PY 0.00174 10 3PZ 0.00174 11 3 H 1S 0.51058 12 2S 0.70992 13 3PX 0.00174 14 3PY 0.00174 15 3PZ 0.00174 16 4 H 1S 0.51058 17 2S 0.70992 18 3PX 0.00174 19 3PY 0.00174 20 3PZ 0.00174 21 5 B 1S 1.99148 22 2S 0.49830 23 2PX 0.50644 24 2PY 0.50644 25 2PZ 0.50644 26 3S 0.31416 27 3PX 0.24821 28 3PY 0.24821 29 3PZ 0.24821 30 4XX -0.00123 31 4YY -0.00123 32 4ZZ -0.00123 33 4XY 0.01096 34 4XZ 0.01096 35 4YZ 0.01096 Condensed to atoms (all electrons): 1 2 3 4 5 1 H 0.915029 -0.027178 -0.027178 -0.027178 0.392239 2 H -0.027178 0.915029 -0.027178 -0.027178 0.392239 3 H -0.027178 -0.027178 0.915029 -0.027178 0.392239 4 H -0.027178 -0.027178 -0.027178 0.915029 0.392239 5 B 0.392239 0.392239 0.392239 0.392239 3.528108 Mulliken charges: 1 1 H -0.225734 2 H -0.225734 3 H -0.225734 4 H -0.225734 5 B -0.097064 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 5 B -1.000000 Electronic spatial extent (au): = 52.9816 Charge= -1.0000 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= -13.9174 YY= -13.9174 ZZ= -13.9174 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= -1.4981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.5156 YYYY= -32.5156 ZZZZ= -32.5156 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.2658 XXZZ= -11.2658 YYZZ= -11.2658 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.010854503826D+01 E-N=-8.486263253941D+01 KE= 2.699912539099D+01 Symmetry A KE= 2.317780860355D+01 Symmetry B1 KE= 1.273772262482D+00 Symmetry B2 KE= 1.273772262482D+00 Symmetry B3 KE= 1.273772262482D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -6.421277 10.801053 2 (A1)--O -0.225871 0.787852 3 (T2)--O -0.031833 0.636886 4 (T2)--O -0.031833 0.636886 5 (T2)--O -0.031833 0.636886 6 (T2)--V 0.416169 0.587018 7 (T2)--V 0.416169 0.587018 8 (T2)--V 0.416169 0.587018 9 (A1)--V 0.436007 1.009184 10 (T2)--V 0.673058 1.393870 11 (T2)--V 0.673058 1.393870 12 (T2)--V 0.673058 1.393870 13 (A1)--V 0.962946 1.314141 14 (T2)--V 1.145722 2.055251 15 (T2)--V 1.145722 2.055251 16 (T2)--V 1.145722 2.055251 17 (A1)--V 1.239306 2.429853 18 (E)--V 1.441366 1.941694 19 (E)--V 1.441366 1.941694 20 (T2)--V 1.990144 2.701617 21 (T2)--V 1.990144 2.701617 22 (T2)--V 1.990144 2.701617 23 (T1)--V 2.318231 2.772905 24 (T1)--V 2.318231 2.772905 25 (T1)--V 2.318231 2.772905 26 (T2)--V 2.721480 3.205081 27 (T2)--V 2.721480 3.205081 28 (T2)--V 2.721480 3.205081 29 (E)--V 2.916620 3.426962 30 (E)--V 2.916620 3.426962 31 (A1)--V 3.139448 4.080101 32 (T2)--V 3.425329 4.337836 33 (T2)--V 3.425329 4.337836 34 (T2)--V 3.425329 4.337836 35 (A1)--V 3.891304 7.670006 Total kinetic energy from orbitals= 2.699912539099D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 3899 in NPA, 5045 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.09588 0.23445 2 H 1 S Ryd( 2S) 0.00012 1.02890 3 H 1 px Ryd( 2p) 0.00011 2.71029 4 H 1 py Ryd( 2p) 0.00011 2.71029 5 H 1 pz Ryd( 2p) 0.00011 2.71029 6 H 2 S Val( 1S) 1.09588 0.23445 7 H 2 S Ryd( 2S) 0.00012 1.02890 8 H 2 px Ryd( 2p) 0.00011 2.71029 9 H 2 py Ryd( 2p) 0.00011 2.71029 10 H 2 pz Ryd( 2p) 0.00011 2.71029 11 H 3 S Val( 1S) 1.09588 0.23445 12 H 3 S Ryd( 2S) 0.00012 1.02890 13 H 3 px Ryd( 2p) 0.00011 2.71029 14 H 3 py Ryd( 2p) 0.00011 2.71029 15 H 3 pz Ryd( 2p) 0.00011 2.71029 16 H 4 S Val( 1S) 1.09588 0.23445 17 H 4 S Ryd( 2S) 0.00012 1.02890 18 H 4 px Ryd( 2p) 0.00011 2.71029 19 H 4 py Ryd( 2p) 0.00011 2.71029 20 H 4 pz Ryd( 2p) 0.00011 2.71029 21 B 5 S Cor( 1S) 1.99968 -6.33124 22 B 5 S Val( 2S) 0.86818 0.27255 23 B 5 S Ryd( 3S) 0.00000 0.99125 24 B 5 S Ryd( 4S) 0.00000 3.83387 25 B 5 px Val( 2p) 0.91476 0.31949 26 B 5 px Ryd( 3p) 0.00000 0.66958 27 B 5 py Val( 2p) 0.91476 0.31949 28 B 5 py Ryd( 3p) 0.00000 0.66958 29 B 5 pz Val( 2p) 0.91476 0.31949 30 B 5 pz Ryd( 3p) 0.00000 0.66958 31 B 5 dxy Ryd( 3d) 0.00087 2.27398 32 B 5 dxz Ryd( 3d) 0.00087 2.27398 33 B 5 dyz Ryd( 3d) 0.00087 2.27398 34 B 5 dx2y2 Ryd( 3d) 0.00000 1.79016 35 B 5 dz2 Ryd( 3d) 0.00000 1.79016 WARNING: Population inversion found on atom B 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.09632 0.00000 1.09588 0.00044 1.09632 H 2 -0.09632 0.00000 1.09588 0.00044 1.09632 H 3 -0.09632 0.00000 1.09588 0.00044 1.09632 H 4 -0.09632 0.00000 1.09588 0.00044 1.09632 B 5 -0.61473 1.99968 3.61245 0.00260 5.61473 ======================================================================= * Total * -1.00000 1.99968 7.99596 0.00437 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9838% of 2) Valence 7.99596 ( 99.9495% of 8) Natural Minimal Basis 9.99563 ( 99.9563% of 10) Natural Rydberg Basis 0.00437 ( 0.0437% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.10) H 2 1S( 1.10) H 3 1S( 1.10) H 4 1S( 1.10) B 5 [core]2S( 0.87)2p( 2.74) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99840 0.00160 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.99872 ( 99.984% of 8) ================== ============================ Total Lewis 9.99840 ( 99.984% of 10) ----------------------------------------------------- Valence non-Lewis 0.00085 ( 0.009% of 10) Rydberg non-Lewis 0.00075 ( 0.007% of 10) ================== ============================ Total non-Lewis 0.00160 ( 0.016% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99968) BD ( 1) H 1 - B 5 ( 54.81%) 0.7403* H 1 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0088 -0.0088 -0.0088 ( 45.19%) 0.6722* B 5 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0154 0.0154 0.0154 0.0000 0.0000 2. (1.99968) BD ( 1) H 2 - B 5 ( 54.81%) 0.7403* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0088 0.0088 -0.0088 ( 45.19%) 0.6722* B 5 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0154 -0.0154 -0.0154 0.0000 0.0000 3. (1.99968) BD ( 1) H 3 - B 5 ( 54.81%) 0.7403* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0088 -0.0088 0.0088 ( 45.19%) 0.6722* B 5 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0154 0.0154 -0.0154 0.0000 0.0000 4. (1.99968) BD ( 1) H 4 - B 5 ( 54.81%) 0.7403* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0088 0.0088 0.0088 ( 45.19%) 0.6722* B 5 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0154 -0.0154 0.0154 0.0000 0.0000 5. (1.99968) CR ( 1) B 5 s(100.00%) 1.0000 -0.0001 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 6. (0.00012) RY*( 1) H 1 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 -0.0494 -0.0494 -0.0494 7. (0.00003) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 8. (0.00003) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) H 1 s( 0.76%)p99.99( 99.24%) 10. (0.00012) RY*( 1) H 2 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 0.0494 0.0494 -0.0494 11. (0.00003) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 12. (0.00003) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 4) H 2 s( 0.76%)p99.99( 99.24%) 14. (0.00012) RY*( 1) H 3 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 0.0494 -0.0494 0.0494 15. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 16. (0.00003) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*( 4) H 3 s( 0.76%)p99.99( 99.24%) 18. (0.00012) RY*( 1) H 4 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 -0.0494 0.0494 0.0494 19. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 20. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 4) H 4 s( 0.76%)p99.99( 99.24%) 22. (0.00000) RY*( 1) B 5 s(100.00%) 23. (0.00000) RY*( 2) B 5 s(100.00%) 24. (0.00000) RY*( 3) B 5 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 4) B 5 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 5) B 5 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 6) B 5 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 28. (0.00000) RY*( 7) B 5 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 29. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 30. (0.00000) RY*( 9) B 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) B 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00021) BD*( 1) H 1 - B 5 ( 45.19%) 0.6722* H 1 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0001 0.0088 0.0088 0.0088 ( 54.81%) -0.7403* B 5 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 -0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0154 -0.0154 -0.0154 0.0000 0.0000 33. (0.00021) BD*( 1) H 2 - B 5 ( 45.19%) 0.6722* H 2 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0001 -0.0088 -0.0088 0.0088 ( 54.81%) -0.7403* B 5 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 -0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0154 0.0154 0.0154 0.0000 0.0000 34. (0.00021) BD*( 1) H 3 - B 5 ( 45.19%) 0.6722* H 3 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0001 -0.0088 0.0088 -0.0088 ( 54.81%) -0.7403* B 5 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 -0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0154 -0.0154 0.0154 0.0000 0.0000 35. (0.00021) BD*( 1) H 4 - B 5 ( 45.19%) 0.6722* H 4 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0001 0.0088 -0.0088 -0.0088 ( 54.81%) -0.7403* B 5 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 -0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0154 0.0154 -0.0154 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4B) 1. BD ( 1) H 1 - B 5 1.99968 -0.10237 2. BD ( 1) H 2 - B 5 1.99968 -0.10237 3. BD ( 1) H 3 - B 5 1.99968 -0.10237 4. BD ( 1) H 4 - B 5 1.99968 -0.10237 5. CR ( 1) B 5 1.99968 -6.33117 6. RY*( 1) H 1 0.00012 1.05682 7. RY*( 2) H 1 0.00003 2.50291 8. RY*( 3) H 1 0.00003 2.50291 9. RY*( 4) H 1 0.00000 3.09553 10. RY*( 1) H 2 0.00012 1.05682 11. RY*( 2) H 2 0.00003 2.50291 12. RY*( 3) H 2 0.00003 2.50291 13. RY*( 4) H 2 0.00000 3.09553 14. RY*( 1) H 3 0.00012 1.05682 15. RY*( 2) H 3 0.00003 2.50291 16. RY*( 3) H 3 0.00003 2.50291 17. RY*( 4) H 3 0.00000 3.09553 18. RY*( 1) H 4 0.00012 1.05682 19. RY*( 2) H 4 0.00003 2.50291 20. RY*( 3) H 4 0.00003 2.50291 21. RY*( 4) H 4 0.00000 3.09553 22. RY*( 1) B 5 0.00000 0.99125 23. RY*( 2) B 5 0.00000 3.83387 24. RY*( 3) B 5 0.00000 0.66958 25. RY*( 4) B 5 0.00000 0.66958 26. RY*( 5) B 5 0.00000 0.66958 27. RY*( 6) B 5 0.00000 2.26735 28. RY*( 7) B 5 0.00000 2.26735 29. RY*( 8) B 5 0.00000 2.26735 30. RY*( 9) B 5 0.00000 1.79016 31. RY*( 10) B 5 0.00000 1.79016 32. BD*( 1) H 1 - B 5 0.00021 0.65110 33. BD*( 1) H 2 - B 5 0.00021 0.65110 34. BD*( 1) H 3 - B 5 0.00021 0.65110 35. BD*( 1) H 4 - B 5 0.00021 0.65110 ------------------------------- Total Lewis 9.99840 ( 99.9840%) Valence non-Lewis 0.00085 ( 0.0085%) Rydberg non-Lewis 0.00075 ( 0.0075%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-CHWS-140|FOpt|RB3LYP|6-31G(d,p)|B1H4(1-)|AC5116| 17-Mar-2017|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connect ivity integral=grid=ultrafine||Title Card Required||-1,1|H,0.072539942 2,-1.4006586772,-0.0000008783|H,0.0725619482,0.3520240231,1.0119121216 |H,0.072560514,0.3520250372,-1.0119121216|H,-1.57989144,-0.2321831343, 0.0000008783|B,-0.3405572589,-0.2321981878,0.||Version=EM64W-G09RevD.0 1|State=1-A1|HF=-27.249927|RMSD=1.034e-009|RMSF=6.705e-006|Dipole=0.,0 .,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(B1),4C3(H1)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 10:50:38 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ac5116\Documents\Yr1 IMM2\Opts\AC5116_BH4_OPTF_POP_anharm.chk" ------------------- Title Card Required ------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. H,0,0.0725399422,-1.4006586772,-0.0000008783 H,0,0.0725619482,0.3520240231,1.0119121216 H,0,0.072560514,0.3520250372,-1.0119121216 H,0,-1.57989144,-0.2321831343,0.0000008783 B,0,-0.3405572589,-0.2321981878,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.2393 calculate D2E/DX2 analytically ! ! R2 R(2,5) 1.2393 calculate D2E/DX2 analytically ! ! R3 R(3,5) 1.2393 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.2393 calculate D2E/DX2 analytically ! ! A1 A(1,5,2) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(1,5,3) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(1,5,4) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(2,5,3) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(2,5,4) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(3,5,4) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(1,5,3,2) -120.0 calculate D2E/DX2 analytically ! ! D2 D(1,5,4,2) 120.0 calculate D2E/DX2 analytically ! ! D3 D(1,5,4,3) -120.0 calculate D2E/DX2 analytically ! ! D4 D(2,5,4,3) 120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.072540 -1.400659 -0.000001 2 1 0 0.072562 0.352024 1.011912 3 1 0 0.072561 0.352025 -1.011912 4 1 0 -1.579891 -0.232183 0.000001 5 5 0 -0.340557 -0.232198 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.023824 0.000000 3 H 2.023824 2.023824 0.000000 4 H 2.023824 2.023824 2.023824 0.000000 5 B 1.239334 1.239334 1.239334 1.239334 0.000000 Stoichiometry BH4(1-) Framework group TD[O(B),4C3(H)] 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 1 0 0.715530 0.715530 0.715530 2 1 0 -0.715530 -0.715530 0.715530 3 1 0 -0.715530 0.715530 -0.715530 4 1 0 0.715530 -0.715530 -0.715530 5 5 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 122.4296097 122.4296097 122.4296097 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.1085450383 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 1.51D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ac5116\Documents\Yr1 IMM2\Opts\AC5116_BH4_OPTF_POP_anharm.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1086739. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -27.2499270065 A.U. after 1 cycles NFock= 1 Conv=0.40D-18 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 35 NBasis= 35 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 35 NOA= 5 NOB= 5 NVA= 30 NVB= 30 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=1062800. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.67D-15 1.11D-08 XBig12= 1.27D+01 2.22D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.67D-15 1.11D-08 XBig12= 1.44D-01 1.63D-01. 9 vectors produced by pass 2 Test12= 1.67D-15 1.11D-08 XBig12= 9.90D-05 4.07D-03. 9 vectors produced by pass 3 Test12= 1.67D-15 1.11D-08 XBig12= 4.25D-07 3.69D-04. 9 vectors produced by pass 4 Test12= 1.67D-15 1.11D-08 XBig12= 1.47D-10 6.52D-06. 4 vectors produced by pass 5 Test12= 1.67D-15 1.11D-08 XBig12= 6.51D-14 1.13D-07. InvSVY: IOpt=1 It= 1 EMax= 2.52D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 20.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.42128 -0.22587 -0.03183 -0.03183 -0.03183 Alpha virt. eigenvalues -- 0.41617 0.41617 0.41617 0.43601 0.67306 Alpha virt. eigenvalues -- 0.67306 0.67306 0.96295 1.14572 1.14572 Alpha virt. eigenvalues -- 1.14572 1.23931 1.44137 1.44137 1.99014 Alpha virt. eigenvalues -- 1.99014 1.99014 2.31823 2.31823 2.31823 Alpha virt. eigenvalues -- 2.72148 2.72148 2.72148 2.91662 2.91662 Alpha virt. eigenvalues -- 3.13945 3.42533 3.42533 3.42533 3.89130 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -6.42128 -0.22587 -0.03183 -0.03183 -0.03183 1 1 H 1S -0.00073 0.13879 0.16315 0.16315 0.16315 2 2S 0.00504 0.14288 0.23235 0.23235 0.23235 3 3PX -0.00009 -0.00531 -0.00357 0.00200 -0.00357 4 3PY -0.00009 -0.00531 -0.00357 -0.00357 0.00200 5 3PZ -0.00009 -0.00531 0.00200 -0.00357 -0.00357 6 2 H 1S -0.00073 0.13879 0.16315 -0.16315 -0.16315 7 2S 0.00504 0.14288 0.23235 -0.23235 -0.23235 8 3PX 0.00009 0.00531 0.00357 0.00200 -0.00357 9 3PY 0.00009 0.00531 0.00357 -0.00357 0.00200 10 3PZ -0.00009 -0.00531 0.00200 0.00357 0.00357 11 3 H 1S -0.00073 0.13879 -0.16315 -0.16315 0.16315 12 2S 0.00504 0.14288 -0.23235 -0.23235 0.23235 13 3PX 0.00009 0.00531 -0.00357 0.00200 0.00357 14 3PY -0.00009 -0.00531 0.00357 0.00357 0.00200 15 3PZ 0.00009 0.00531 0.00200 -0.00357 0.00357 16 4 H 1S -0.00073 0.13879 -0.16315 0.16315 -0.16315 17 2S 0.00504 0.14288 -0.23235 0.23235 -0.23235 18 3PX -0.00009 -0.00531 0.00357 0.00200 0.00357 19 3PY 0.00009 0.00531 -0.00357 0.00357 0.00200 20 3PZ 0.00009 0.00531 0.00200 0.00357 -0.00357 21 5 B 1S 0.99302 -0.18595 0.00000 0.00000 0.00000 22 2S 0.05565 0.28441 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.33278 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.33278 25 2PZ 0.00000 0.00000 0.33278 0.00000 0.00000 26 3S -0.02619 0.17215 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.14393 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.14393 29 3PZ 0.00000 0.00000 0.14393 0.00000 0.00000 30 4XX -0.00908 0.00055 0.00000 0.00000 0.00000 31 4YY -0.00908 0.00055 0.00000 0.00000 0.00000 32 4ZZ -0.00908 0.00055 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.02425 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.02425 35 4YZ 0.00000 0.00000 0.00000 0.02425 0.00000 6 7 8 9 10 (T2)--V (T2)--V (T2)--V (A1)--V (T2)--V Eigenvalues -- 0.41617 0.41617 0.41617 0.43601 0.67306 1 1 H 1S -0.05772 -0.05772 -0.05772 0.02247 -0.15796 2 2S -1.03652 -1.03652 -1.03652 -1.29300 0.03884 3 3PX -0.00360 -0.00360 0.00912 -0.00205 0.01381 4 3PY 0.00912 -0.00360 -0.00360 -0.00205 0.01493 5 3PZ -0.00360 0.00912 -0.00360 -0.00205 0.01493 6 2 H 1S 0.05772 -0.05772 0.05772 0.02247 0.15796 7 2S 1.03652 -1.03652 1.03652 -1.29300 -0.03884 8 3PX -0.00360 0.00360 0.00912 0.00205 0.01381 9 3PY 0.00912 0.00360 -0.00360 0.00205 0.01493 10 3PZ 0.00360 0.00912 0.00360 -0.00205 -0.01493 11 3 H 1S -0.05772 0.05772 0.05772 0.02247 0.15796 12 2S -1.03652 1.03652 1.03652 -1.29300 -0.03884 13 3PX 0.00360 -0.00360 0.00912 0.00205 0.01381 14 3PY 0.00912 0.00360 0.00360 -0.00205 -0.01493 15 3PZ 0.00360 0.00912 -0.00360 0.00205 0.01493 16 4 H 1S 0.05772 0.05772 -0.05772 0.02247 -0.15796 17 2S 1.03652 1.03652 -1.03652 -1.29300 0.03884 18 3PX 0.00360 0.00360 0.00912 -0.00205 0.01381 19 3PY 0.00912 -0.00360 0.00360 0.00205 -0.01493 20 3PZ -0.00360 0.00912 0.00360 0.00205 -0.01493 21 5 B 1S 0.00000 0.00000 0.00000 -0.19477 0.00000 22 2S 0.00000 0.00000 0.00000 0.21321 0.00000 23 2PX 0.00000 0.00000 0.25729 0.00000 -1.03254 24 2PY 0.25729 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.25729 0.00000 0.00000 0.00000 26 3S 0.00000 0.00000 0.00000 3.26422 0.00000 27 3PX 0.00000 0.00000 1.68666 0.00000 1.16010 28 3PY 1.68666 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 1.68666 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 0.00000 0.02641 0.00000 31 4YY 0.00000 0.00000 0.00000 0.02641 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.02641 0.00000 33 4XY 0.00000 -0.00722 0.00000 0.00000 0.00000 34 4XZ -0.00722 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 -0.00722 0.00000 -0.04207 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.67306 0.67306 0.96295 1.14572 1.14572 1 1 H 1S -0.15796 -0.15796 -0.36015 0.53247 0.53247 2 2S 0.03884 0.03884 -0.91227 -1.02667 -1.02667 3 3PX 0.01493 0.01493 -0.00479 0.03541 0.03541 4 3PY 0.01381 0.01493 -0.00479 -0.00516 0.03541 5 3PZ 0.01493 0.01381 -0.00479 0.03541 -0.00516 6 2 H 1S 0.15796 -0.15796 -0.36015 -0.53247 0.53247 7 2S -0.03884 0.03884 -0.91227 1.02667 -1.02667 8 3PX 0.01493 -0.01493 0.00479 0.03541 -0.03541 9 3PY 0.01381 -0.01493 0.00479 -0.00516 -0.03541 10 3PZ -0.01493 0.01381 -0.00479 -0.03541 -0.00516 11 3 H 1S -0.15796 0.15796 -0.36015 0.53247 -0.53247 12 2S 0.03884 -0.03884 -0.91227 -1.02667 1.02667 13 3PX -0.01493 0.01493 0.00479 -0.03541 0.03541 14 3PY 0.01381 -0.01493 -0.00479 -0.00516 -0.03541 15 3PZ -0.01493 0.01381 0.00479 -0.03541 -0.00516 16 4 H 1S 0.15796 0.15796 -0.36015 -0.53247 -0.53247 17 2S -0.03884 -0.03884 -0.91227 1.02667 1.02667 18 3PX -0.01493 -0.01493 -0.00479 -0.03541 -0.03541 19 3PY 0.01381 0.01493 0.00479 -0.00516 0.03541 20 3PZ 0.01493 0.01381 0.00479 0.03541 -0.00516 21 5 B 1S 0.00000 0.00000 -0.13656 0.00000 0.00000 22 2S 0.00000 0.00000 -1.72466 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY -1.03254 0.00000 0.00000 -0.60073 0.00000 25 2PZ 0.00000 -1.03254 0.00000 0.00000 -0.60073 26 3S 0.00000 0.00000 4.79227 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 1.16010 0.00000 0.00000 1.23336 0.00000 29 3PZ 0.00000 1.16010 0.00000 0.00000 1.23336 30 4XX 0.00000 0.00000 -0.08569 0.00000 0.00000 31 4YY 0.00000 0.00000 -0.08569 0.00000 0.00000 32 4ZZ 0.00000 0.00000 -0.08569 0.00000 0.00000 33 4XY 0.00000 -0.04207 0.00000 0.00000 0.37948 34 4XZ -0.04207 0.00000 0.00000 0.37948 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T2)--V (A1)--V (E)--V (E)--V (T2)--V Eigenvalues -- 1.14572 1.23931 1.44137 1.44137 1.99014 1 1 H 1S 0.53247 0.55050 0.00000 0.00000 -0.43403 2 2S -1.02667 -1.39132 0.00000 0.00000 0.13469 3 3PX -0.00516 0.03147 -0.00096 0.13211 -0.02554 4 3PY 0.03541 0.03147 -0.11393 -0.06689 -0.02554 5 3PZ 0.03541 0.03147 0.11489 -0.06522 -0.17408 6 2 H 1S -0.53247 0.55050 0.00000 0.00000 -0.43403 7 2S 1.02667 -1.39132 0.00000 0.00000 0.13469 8 3PX -0.00516 -0.03147 0.00096 -0.13211 0.02554 9 3PY 0.03541 -0.03147 0.11393 0.06689 0.02554 10 3PZ -0.03541 0.03147 0.11489 -0.06522 -0.17408 11 3 H 1S -0.53247 0.55050 0.00000 0.00000 0.43403 12 2S 1.02667 -1.39132 0.00000 0.00000 -0.13469 13 3PX -0.00516 -0.03147 0.00096 -0.13211 -0.02554 14 3PY -0.03541 0.03147 -0.11393 -0.06689 0.02554 15 3PZ 0.03541 -0.03147 -0.11489 0.06522 -0.17408 16 4 H 1S 0.53247 0.55050 0.00000 0.00000 0.43403 17 2S -1.02667 -1.39132 0.00000 0.00000 -0.13469 18 3PX -0.00516 0.03147 -0.00096 0.13211 0.02554 19 3PY -0.03541 -0.03147 0.11393 0.06689 -0.02554 20 3PZ -0.03541 -0.03147 -0.11489 0.06522 -0.17408 21 5 B 1S 0.00000 0.04088 0.00000 0.00000 0.00000 22 2S 0.00000 -1.82733 0.00000 0.00000 0.00000 23 2PX -0.60073 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.07605 26 3S 0.00000 4.45834 0.00000 0.00000 0.00000 27 3PX 1.23336 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.30526 30 4XX 0.00000 0.02635 -0.00599 0.82343 0.00000 31 4YY 0.00000 0.02635 -0.71011 -0.41690 0.00000 32 4ZZ 0.00000 0.02635 0.71611 -0.40652 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.85382 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.37948 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.99014 1.99014 2.31823 2.31823 2.31823 1 1 H 1S -0.43403 -0.43403 0.00000 0.00000 0.00000 2 2S 0.13469 0.13469 0.00000 0.00000 0.00000 3 3PX -0.17408 -0.02554 0.35407 0.35407 0.00000 4 3PY -0.02554 -0.17408 -0.35407 0.00000 0.35407 5 3PZ -0.02554 -0.02554 0.00000 -0.35407 -0.35407 6 2 H 1S 0.43403 0.43403 0.00000 0.00000 0.00000 7 2S -0.13469 -0.13469 0.00000 0.00000 0.00000 8 3PX -0.17408 -0.02554 -0.35407 0.35407 0.00000 9 3PY -0.02554 -0.17408 0.35407 0.00000 0.35407 10 3PZ 0.02554 0.02554 0.00000 0.35407 0.35407 11 3 H 1S 0.43403 -0.43403 0.00000 0.00000 0.00000 12 2S -0.13469 0.13469 0.00000 0.00000 0.00000 13 3PX -0.17408 0.02554 0.35407 -0.35407 0.00000 14 3PY 0.02554 -0.17408 0.35407 0.00000 -0.35407 15 3PZ -0.02554 0.02554 0.00000 0.35407 -0.35407 16 4 H 1S -0.43403 0.43403 0.00000 0.00000 0.00000 17 2S 0.13469 -0.13469 0.00000 0.00000 0.00000 18 3PX -0.17408 0.02554 -0.35407 -0.35407 0.00000 19 3PY 0.02554 -0.17408 -0.35407 0.00000 -0.35407 20 3PZ 0.02554 -0.02554 0.00000 -0.35407 0.35407 21 5 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX 0.07605 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.07605 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PX 0.30526 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.30526 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.85382 0.00000 0.00000 0.00000 35 4YZ 0.85382 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.72148 2.72148 2.72148 2.91662 2.91662 1 1 H 1S 0.07813 0.07813 0.07813 0.00000 0.00000 2 2S -0.24834 -0.24834 -0.24834 0.00000 0.00000 3 3PX 0.24059 0.24059 -0.40519 0.32643 0.27427 4 3PY 0.24059 -0.40519 0.24059 -0.40074 0.14557 5 3PZ -0.40519 0.24059 0.24059 0.07430 -0.41983 6 2 H 1S 0.07813 -0.07813 -0.07813 0.00000 0.00000 7 2S -0.24834 0.24834 0.24834 0.00000 0.00000 8 3PX -0.24059 0.24059 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-0.00003 22 2S 0.02019 0.04116 0.00040 0.00040 0.00040 23 2PX 0.02354 0.03210 -0.00002 0.00034 0.00034 24 2PY 0.02354 0.03210 0.00034 -0.00002 0.00034 25 2PZ 0.02354 0.03210 0.00034 0.00034 -0.00002 26 3S 0.01549 0.03279 0.00014 0.00014 0.00014 27 3PX 0.01241 0.02417 0.00005 0.00007 0.00007 28 3PY 0.01241 0.02417 0.00007 0.00005 0.00007 29 3PZ 0.01241 0.02417 0.00007 0.00007 0.00005 30 4XX 0.00003 0.00002 0.00000 0.00000 0.00000 31 4YY 0.00003 0.00002 0.00000 0.00000 0.00000 32 4ZZ 0.00003 0.00002 0.00000 0.00000 0.00000 33 4XY 0.00163 0.00082 0.00001 0.00001 -0.00002 34 4XZ 0.00163 0.00082 0.00001 -0.00002 0.00001 35 4YZ 0.00163 0.00082 -0.00002 0.00001 0.00001 16 17 18 19 20 16 4 H 1S 0.19823 17 2S 0.17583 0.36480 18 3PX 0.00000 0.00000 0.00012 19 3PY 0.00000 0.00000 0.00000 0.00012 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 21 5 B 1S -0.00127 -0.00436 -0.00003 -0.00003 -0.00003 22 2S 0.02019 0.04116 0.00040 0.00040 0.00040 23 2PX 0.02354 0.03210 -0.00002 0.00034 0.00034 24 2PY 0.02354 0.03210 0.00034 -0.00002 0.00034 25 2PZ 0.02354 0.03210 0.00034 0.00034 -0.00002 26 3S 0.01549 0.03279 0.00014 0.00014 0.00014 27 3PX 0.01241 0.02417 0.00005 0.00007 0.00007 28 3PY 0.01241 0.02417 0.00007 0.00005 0.00007 29 3PZ 0.01241 0.02417 0.00007 0.00007 0.00005 30 4XX 0.00003 0.00002 0.00000 0.00000 0.00000 31 4YY 0.00003 0.00002 0.00000 0.00000 0.00000 32 4ZZ 0.00003 0.00002 0.00000 0.00000 0.00000 33 4XY 0.00163 0.00082 0.00001 0.00001 -0.00002 34 4XZ 0.00163 0.00082 0.00001 -0.00002 0.00001 35 4YZ 0.00163 0.00082 -0.00002 0.00001 0.00001 21 22 23 24 25 21 5 B 1S 2.04133 22 2S 0.00106 0.16798 23 2PX 0.00000 0.00000 0.22148 24 2PY 0.00000 0.00000 0.00000 0.22148 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.22148 26 3S -0.02306 0.08055 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.05974 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.05974 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.05974 30 4XX -0.00166 -0.00051 0.00000 0.00000 0.00000 31 4YY -0.00166 -0.00051 0.00000 0.00000 0.00000 32 4ZZ -0.00166 -0.00051 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.06064 27 3PX 0.00000 0.04143 28 3PY 0.00000 0.00000 0.04143 29 3PZ 0.00000 0.00000 0.00000 0.04143 30 4XX 0.00042 0.00000 0.00000 0.00000 0.00017 31 4YY 0.00042 0.00000 0.00000 0.00000 0.00006 32 4ZZ 0.00042 0.00000 0.00000 0.00000 0.00006 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00017 32 4ZZ 0.00006 0.00017 33 4XY 0.00000 0.00000 0.00118 34 4XZ 0.00000 0.00000 0.00000 0.00118 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 Gross orbital populations: 1 1 1 H 1S 0.51058 2 2S 0.70992 3 3PX 0.00174 4 3PY 0.00174 5 3PZ 0.00174 6 2 H 1S 0.51058 7 2S 0.70992 8 3PX 0.00174 9 3PY 0.00174 10 3PZ 0.00174 11 3 H 1S 0.51058 12 2S 0.70992 13 3PX 0.00174 14 3PY 0.00174 15 3PZ 0.00174 16 4 H 1S 0.51058 17 2S 0.70992 18 3PX 0.00174 19 3PY 0.00174 20 3PZ 0.00174 21 5 B 1S 1.99148 22 2S 0.49830 23 2PX 0.50644 24 2PY 0.50644 25 2PZ 0.50644 26 3S 0.31416 27 3PX 0.24821 28 3PY 0.24821 29 3PZ 0.24821 30 4XX -0.00123 31 4YY -0.00123 32 4ZZ -0.00123 33 4XY 0.01096 34 4XZ 0.01096 35 4YZ 0.01096 Condensed to atoms (all electrons): 1 2 3 4 5 1 H 0.915029 -0.027178 -0.027178 -0.027178 0.392239 2 H -0.027178 0.915029 -0.027178 -0.027178 0.392239 3 H -0.027178 -0.027178 0.915029 -0.027178 0.392239 4 H -0.027178 -0.027178 -0.027178 0.915029 0.392239 5 B 0.392239 0.392239 0.392239 0.392239 3.528108 Mulliken charges: 1 1 H -0.225734 2 H -0.225734 3 H -0.225734 4 H -0.225734 5 B -0.097064 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 5 B -1.000000 APT charges: 1 1 H -0.324829 2 H -0.324829 3 H -0.324829 4 H -0.324829 5 B 0.299315 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 5 B -1.000000 Electronic spatial extent (au): = 52.9816 Charge= -1.0000 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= -13.9174 YY= -13.9174 ZZ= -13.9174 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= -1.4981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.5156 YYYY= -32.5156 ZZZZ= -32.5156 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.2658 XXZZ= -11.2658 YYZZ= -11.2658 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.010854503826D+01 E-N=-8.486263253941D+01 KE= 2.699912539099D+01 Symmetry A KE= 2.317780860355D+01 Symmetry B1 KE= 1.273772262482D+00 Symmetry B2 KE= 1.273772262482D+00 Symmetry B3 KE= 1.273772262482D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -6.421277 10.801053 2 (A1)--O -0.225871 0.787852 3 (T2)--O -0.031833 0.636886 4 (T2)--O -0.031833 0.636886 5 (T2)--O -0.031833 0.636886 6 (T2)--V 0.416169 0.587018 7 (T2)--V 0.416169 0.587018 8 (T2)--V 0.416169 0.587018 9 (A1)--V 0.436007 1.009184 10 (T2)--V 0.673058 1.393870 11 (T2)--V 0.673058 1.393870 12 (T2)--V 0.673058 1.393870 13 (A1)--V 0.962946 1.314141 14 (T2)--V 1.145722 2.055251 15 (T2)--V 1.145722 2.055251 16 (T2)--V 1.145722 2.055251 17 (A1)--V 1.239306 2.429853 18 (E)--V 1.441366 1.941694 19 (E)--V 1.441366 1.941694 20 (T2)--V 1.990144 2.701617 21 (T2)--V 1.990144 2.701617 22 (T2)--V 1.990144 2.701617 23 (T1)--V 2.318231 2.772905 24 (T1)--V 2.318231 2.772905 25 (T1)--V 2.318231 2.772905 26 (T2)--V 2.721480 3.205081 27 (T2)--V 2.721480 3.205081 28 (T2)--V 2.721480 3.205081 29 (E)--V 2.916620 3.426962 30 (E)--V 2.916620 3.426962 31 (A1)--V 3.139448 4.080101 32 (T2)--V 3.425329 4.337836 33 (T2)--V 3.425329 4.337836 34 (T2)--V 3.425329 4.337836 35 (A1)--V 3.891304 7.670006 Total kinetic energy from orbitals= 2.699912539099D+01 Exact polarizability: 20.024 0.000 20.024 0.000 0.000 20.024 Approx polarizability: 24.571 0.000 24.571 0.000 0.000 24.571 ******************************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: Title Card Required Storage needed: 3899 in NPA, 5045 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.09588 0.23445 2 H 1 S Ryd( 2S) 0.00012 1.02890 3 H 1 px Ryd( 2p) 0.00011 2.71029 4 H 1 py Ryd( 2p) 0.00011 2.71029 5 H 1 pz Ryd( 2p) 0.00011 2.71029 6 H 2 S Val( 1S) 1.09588 0.23445 7 H 2 S Ryd( 2S) 0.00012 1.02890 8 H 2 px Ryd( 2p) 0.00011 2.71029 9 H 2 py Ryd( 2p) 0.00011 2.71029 10 H 2 pz Ryd( 2p) 0.00011 2.71029 11 H 3 S Val( 1S) 1.09588 0.23445 12 H 3 S Ryd( 2S) 0.00012 1.02890 13 H 3 px Ryd( 2p) 0.00011 2.71029 14 H 3 py Ryd( 2p) 0.00011 2.71029 15 H 3 pz Ryd( 2p) 0.00011 2.71029 16 H 4 S Val( 1S) 1.09588 0.23445 17 H 4 S Ryd( 2S) 0.00012 1.02890 18 H 4 px Ryd( 2p) 0.00011 2.71029 19 H 4 py Ryd( 2p) 0.00011 2.71029 20 H 4 pz Ryd( 2p) 0.00011 2.71029 21 B 5 S Cor( 1S) 1.99968 -6.33124 22 B 5 S Val( 2S) 0.86818 0.27255 23 B 5 S Ryd( 3S) 0.00000 0.99125 24 B 5 S Ryd( 4S) 0.00000 3.83387 25 B 5 px Val( 2p) 0.91476 0.31949 26 B 5 px Ryd( 3p) 0.00000 0.66958 27 B 5 py Val( 2p) 0.91476 0.31949 28 B 5 py Ryd( 3p) 0.00000 0.66958 29 B 5 pz Val( 2p) 0.91476 0.31949 30 B 5 pz Ryd( 3p) 0.00000 0.66958 31 B 5 dxy Ryd( 3d) 0.00087 2.27398 32 B 5 dxz Ryd( 3d) 0.00087 2.27398 33 B 5 dyz Ryd( 3d) 0.00087 2.27398 34 B 5 dx2y2 Ryd( 3d) 0.00000 1.79016 35 B 5 dz2 Ryd( 3d) 0.00000 1.79016 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.09632 0.00000 1.09588 0.00044 1.09632 H 2 -0.09632 0.00000 1.09588 0.00044 1.09632 H 3 -0.09632 0.00000 1.09588 0.00044 1.09632 H 4 -0.09632 0.00000 1.09588 0.00044 1.09632 B 5 -0.61473 1.99968 3.61245 0.00260 5.61473 ======================================================================= * Total * -1.00000 1.99968 7.99596 0.00437 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9838% of 2) Valence 7.99596 ( 99.9495% of 8) Natural Minimal Basis 9.99563 ( 99.9563% of 10) Natural Rydberg Basis 0.00437 ( 0.0437% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.10) H 2 1S( 1.10) H 3 1S( 1.10) H 4 1S( 1.10) B 5 [core]2S( 0.87)2p( 2.74) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99840 0.00160 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.99872 ( 99.984% of 8) ================== ============================ Total Lewis 9.99840 ( 99.984% of 10) ----------------------------------------------------- Valence non-Lewis 0.00085 ( 0.009% of 10) Rydberg non-Lewis 0.00075 ( 0.007% of 10) ================== ============================ Total non-Lewis 0.00160 ( 0.016% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99968) BD ( 1) H 1 - B 5 ( 54.81%) 0.7403* H 1 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0088 -0.0088 -0.0088 ( 45.19%) 0.6722* B 5 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0154 0.0154 0.0154 0.0000 0.0000 2. (1.99968) BD ( 1) H 2 - B 5 ( 54.81%) 0.7403* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0088 0.0088 -0.0088 ( 45.19%) 0.6722* B 5 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0154 -0.0154 -0.0154 0.0000 0.0000 3. (1.99968) BD ( 1) H 3 - B 5 ( 54.81%) 0.7403* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0088 -0.0088 0.0088 ( 45.19%) 0.6722* B 5 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0154 0.0154 -0.0154 0.0000 0.0000 4. (1.99968) BD ( 1) H 4 - B 5 ( 54.81%) 0.7403* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0088 0.0088 0.0088 ( 45.19%) 0.6722* B 5 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0154 -0.0154 0.0154 0.0000 0.0000 5. (1.99968) CR ( 1) B 5 s(100.00%) 1.0000 -0.0001 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 6. (0.00012) RY*( 1) H 1 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 -0.0494 -0.0494 -0.0494 7. (0.00003) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 8. (0.00003) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) H 1 s( 0.76%)p99.99( 99.24%) 10. (0.00012) RY*( 1) H 2 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 0.0494 0.0494 -0.0494 11. (0.00003) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 12. (0.00003) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 4) H 2 s( 0.76%)p99.99( 99.24%) 14. (0.00012) RY*( 1) H 3 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 0.0494 -0.0494 0.0494 15. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 16. (0.00003) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*( 4) H 3 s( 0.76%)p99.99( 99.24%) 18. (0.00012) RY*( 1) H 4 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 -0.0494 0.0494 0.0494 19. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 20. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 4) H 4 s( 0.76%)p99.99( 99.24%) 22. (0.00000) RY*( 1) B 5 s(100.00%) 23. (0.00000) RY*( 2) B 5 s(100.00%) 24. (0.00000) RY*( 3) B 5 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 4) B 5 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 5) B 5 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 6) B 5 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 28. (0.00000) RY*( 7) B 5 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 29. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 30. (0.00000) RY*( 9) B 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) B 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00021) BD*( 1) H 1 - B 5 ( 45.19%) 0.6722* H 1 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0001 0.0088 0.0088 0.0088 ( 54.81%) -0.7403* B 5 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 -0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0154 -0.0154 -0.0154 0.0000 0.0000 33. (0.00021) BD*( 1) H 2 - B 5 ( 45.19%) 0.6722* H 2 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0001 -0.0088 -0.0088 0.0088 ( 54.81%) -0.7403* B 5 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 -0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0154 0.0154 0.0154 0.0000 0.0000 34. (0.00021) BD*( 1) H 3 - B 5 ( 45.19%) 0.6722* H 3 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0001 -0.0088 0.0088 -0.0088 ( 54.81%) -0.7403* B 5 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 -0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0154 -0.0154 0.0154 0.0000 0.0000 35. (0.00021) BD*( 1) H 4 - B 5 ( 45.19%) 0.6722* H 4 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0001 0.0088 -0.0088 -0.0088 ( 54.81%) -0.7403* B 5 s( 25.00%)p 3.00( 74.93%)d 0.00( 0.07%) 0.0000 -0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0154 0.0154 -0.0154 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4B) 1. BD ( 1) H 1 - B 5 1.99968 -0.10237 2. BD ( 1) H 2 - B 5 1.99968 -0.10237 3. BD ( 1) H 3 - B 5 1.99968 -0.10237 4. BD ( 1) H 4 - B 5 1.99968 -0.10237 5. CR ( 1) B 5 1.99968 -6.33117 6. RY*( 1) H 1 0.00012 1.05682 7. RY*( 2) H 1 0.00003 2.50291 8. RY*( 3) H 1 0.00003 2.50291 9. RY*( 4) H 1 0.00000 3.09553 10. RY*( 1) H 2 0.00012 1.05682 11. RY*( 2) H 2 0.00003 2.50291 12. RY*( 3) H 2 0.00003 2.50291 13. RY*( 4) H 2 0.00000 3.09553 14. RY*( 1) H 3 0.00012 1.05682 15. RY*( 2) H 3 0.00003 2.50291 16. RY*( 3) H 3 0.00003 2.50291 17. RY*( 4) H 3 0.00000 3.09553 18. RY*( 1) H 4 0.00012 1.05682 19. RY*( 2) H 4 0.00003 2.50291 20. RY*( 3) H 4 0.00003 2.50291 21. RY*( 4) H 4 0.00000 3.09553 22. RY*( 1) B 5 0.00000 0.99125 23. RY*( 2) B 5 0.00000 3.83387 24. RY*( 3) B 5 0.00000 0.66958 25. RY*( 4) B 5 0.00000 0.66958 26. RY*( 5) B 5 0.00000 0.66958 27. RY*( 6) B 5 0.00000 2.26735 28. RY*( 7) B 5 0.00000 2.26735 29. RY*( 8) B 5 0.00000 2.26735 30. RY*( 9) B 5 0.00000 1.79016 31. RY*( 10) B 5 0.00000 1.79016 32. BD*( 1) H 1 - B 5 0.00021 0.65110 33. BD*( 1) H 2 - B 5 0.00021 0.65110 34. BD*( 1) H 3 - B 5 0.00021 0.65110 35. BD*( 1) H 4 - B 5 0.00021 0.65110 ------------------------------- Total Lewis 9.99840 ( 99.9840%) Valence non-Lewis 0.00085 ( 0.0085%) Rydberg non-Lewis 0.00075 ( 0.0075%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 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 --- -2.0147 -2.0147 -2.0146 0.0002 0.0010 0.0012 Low frequencies --- 1121.8880 1121.8880 1121.8880 Diagonal vibrational polarizability: 3.5148877 3.5148877 3.5148877 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 T2 T2 T2 Frequencies -- 1121.8880 1121.8880 1121.8880 Red. masses -- 1.1931 1.1931 1.1931 Frc consts -- 0.8848 0.8848 0.8848 IR Inten -- 44.3921 44.3921 44.3921 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.42 0.43 0.46 -0.21 -0.18 0.19 -0.17 -0.16 2 1 0.32 -0.08 0.11 0.17 -0.49 -0.28 0.33 -0.02 0.40 3 1 -0.33 -0.09 0.12 0.15 -0.28 -0.48 0.33 0.40 -0.02 4 1 0.00 -0.43 0.43 -0.13 0.00 0.03 0.48 0.25 0.25 5 5 0.00 0.09 -0.10 -0.06 0.09 0.08 -0.12 -0.04 -0.04 4 5 6 E E T2 Frequencies -- 1238.6584 1238.6584 2284.2607 Red. masses -- 1.0078 1.0078 1.1053 Frc consts -- 0.9110 0.9110 3.3980 IR Inten -- 0.0000 0.0000 497.4722 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.36 0.35 0.41 -0.20 -0.21 -0.42 -0.40 -0.40 2 1 0.00 0.36 0.35 -0.41 0.20 -0.21 0.00 0.02 0.02 3 1 0.00 -0.36 -0.35 -0.41 -0.20 0.21 0.00 0.02 0.01 4 1 0.00 0.36 -0.35 0.41 0.20 0.21 0.42 -0.40 -0.40 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.07 7 8 9 T2 T2 A1 Frequencies -- 2284.2607 2284.2607 2291.0058 Red. masses -- 1.1053 1.1053 1.0078 Frc consts -- 3.3980 3.3980 3.1166 IR Inten -- 497.4722 497.4722 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.02 -0.02 0.27 0.29 0.29 0.29 0.29 0.29 2 1 -0.42 -0.40 0.40 0.27 0.30 -0.30 -0.29 -0.29 0.29 3 1 0.42 -0.40 0.40 0.27 -0.30 0.30 -0.29 0.29 -0.29 4 1 0.00 0.02 -0.02 0.27 -0.30 -0.30 0.29 -0.29 -0.29 5 5 0.00 0.07 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 Molecular mass: 15.04061 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 14.74105 14.74105 14.74105 X -0.20300 -0.23692 0.95008 Y 0.95274 0.17615 0.24749 Z -0.22599 0.95543 0.18996 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 5.87569 5.87569 5.87569 Rotational constants (GHZ): 122.42961 122.42961 122.42961 Zero-point vibrational energy 89640.8 (Joules/Mol) 21.42466 (Kcal/Mol) Vibrational temperatures: 1614.14 1614.14 1614.14 1782.15 1782.15 (Kelvin) 3286.54 3286.54 3286.54 3296.24 Zero-point correction= 0.034142 (Hartree/Particle) Thermal correction to Energy= 0.037073 Thermal correction to Enthalpy= 0.038017 Thermal correction to Gibbs Free Energy= 0.016541 Sum of electronic and zero-point Energies= -27.215785 Sum of electronic and thermal Energies= -27.212854 Sum of electronic and thermal Enthalpies= -27.211910 Sum of electronic and thermal Free Energies= -27.233386 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.264 7.124 45.199 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.071 Rotational 0.889 2.981 10.885 Vibrational 21.486 1.163 0.243 Q Log10(Q) Ln(Q) Total Bot 0.246317D-07 -7.608506 -17.519233 Total V=0 0.124698D+09 8.095861 18.641408 Vib (Bot) 0.201225D-15 -15.696317 -36.142106 Vib (V=0) 0.101871D+01 0.008050 0.018535 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229273D+07 6.360353 14.645254 Rotational 0.533897D+02 1.727458 3.977619 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004328 -0.000012241 0.000000000 2 1 0.000004328 0.000006120 0.000010601 3 1 0.000004328 0.000006120 -0.000010601 4 1 -0.000012984 0.000000000 0.000000000 5 5 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012984 RMS 0.000006705 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012984 RMS 0.000006940 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 A1 R1 0.18490 R2 0.00509 0.18490 R3 0.00509 0.00509 0.18490 R4 0.00509 0.00509 0.00509 0.18490 A1 0.00154 0.00154 -0.00096 -0.00211 0.01611 A2 0.00241 -0.00062 0.00268 -0.00446 -0.00680 A3 0.00470 -0.00377 -0.00418 0.00325 -0.01055 A4 -0.00062 0.00241 0.00268 -0.00446 -0.00680 A5 -0.00377 0.00470 -0.00418 0.00325 -0.01055 A6 -0.00425 -0.00425 0.00396 0.00453 0.01859 D1 -0.00297 -0.00297 -0.00210 0.00804 -0.01140 D2 0.00245 0.00245 -0.00630 0.00140 0.00681 D3 -0.00322 0.00567 -0.00315 0.00070 0.00341 D4 -0.00567 0.00322 0.00315 -0.00070 -0.00341 A2 A3 A4 A5 A6 A2 0.03073 A3 -0.01847 0.06001 A4 -0.00107 0.01903 0.03073 A5 0.01903 -0.02852 -0.01847 0.06001 A6 -0.02341 -0.02151 -0.02341 -0.02151 0.07123 D1 -0.00982 0.01258 -0.00982 0.01258 0.00589 D2 -0.00799 0.00637 -0.00799 0.00637 -0.00357 D3 -0.01199 -0.00096 0.00399 0.00733 -0.00178 D4 -0.00399 -0.00733 0.01199 0.00096 0.00178 D1 D2 D3 D4 D1 0.02599 D2 0.00144 0.01615 D3 0.00072 0.00807 0.01636 D4 -0.00072 -0.00807 0.00829 0.01636 ITU= 0 Eigenvalues --- 0.03271 0.03694 0.05637 0.10651 0.10666 Eigenvalues --- 0.18118 0.18118 0.18155 0.20018 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.46D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34200 0.00001 0.00000 0.00006 0.00006 2.34207 R2 2.34200 0.00001 0.00000 0.00006 0.00006 2.34207 R3 2.34200 0.00001 0.00000 0.00006 0.00006 2.34207 R4 2.34200 0.00001 0.00000 0.00006 0.00006 2.34207 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000065 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-1.684195D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.2393 -DE/DX = 0.0 ! ! R2 R(2,5) 1.2393 -DE/DX = 0.0 ! ! R3 R(3,5) 1.2393 -DE/DX = 0.0 ! ! R4 R(4,5) 1.2393 -DE/DX = 0.0 ! ! A1 A(1,5,2) 109.4712 -DE/DX = 0.0 ! ! A2 A(1,5,3) 109.4712 -DE/DX = 0.0 ! ! A3 A(1,5,4) 109.4712 -DE/DX = 0.0 ! ! A4 A(2,5,3) 109.4712 -DE/DX = 0.0 ! ! A5 A(2,5,4) 109.4712 -DE/DX = 0.0 ! ! A6 A(3,5,4) 109.4712 -DE/DX = 0.0 ! ! D1 D(1,5,3,2) -120.0 -DE/DX = 0.0 ! ! D2 D(1,5,4,2) 120.0 -DE/DX = 0.0 ! ! D3 D(1,5,4,3) -120.0 -DE/DX = 0.0 ! ! D4 D(2,5,4,3) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-140|Freq|RB3LYP|6-31G(d,p)|B1H4(1-)|AC5116| 17-Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||Title Card Required||-1,1|H,0.0725399422,-1.400658677 2,-0.0000008783|H,0.0725619482,0.3520240231,1.0119121216|H,0.072560514 ,0.3520250372,-1.0119121216|H,-1.57989144,-0.2321831343,0.0000008783|B ,-0.3405572589,-0.2321981878,0.||Version=EM64W-G09RevD.01|State=1-A1|H F=-27.249927|RMSD=3.992e-019|RMSF=6.705e-006|ZeroPoint=0.0341424|Therm al=0.0370729|Dipole=0.,0.,0.|DipoleDeriv=-0.220229,0.1479169,0.0000001 ,0.1479169,-0.5863228,-0.0000003,0.0000001,-0.0000003,-0.1679345,-0.22 02346,-0.0739614,-0.1281061,-0.0739614,-0.2725287,-0.1811642,-0.128106 1,-0.1811642,-0.4817231,-0.2202342,-0.0739612,0.1281056,-0.0739612,-0. 2725291,0.1811645,0.1281056,0.1811645,-0.4817231,-0.6386173,0.0000057, 0.0000003,0.0000057,-0.1679345,0.,0.0000003,0.,-0.1679345,0.2993151,0. ,0.,0.,0.2993151,0.,0.,0.,0.2993151|Polar=20.0242319,0.,20.0242319,0., 0.,20.0242319|PG=TD [O(B1),4C3(H1)]|NImag=0||0.04677224,-0.04883420,0. 16763673,-0.00000004,0.00000010,0.02950741,0.00321688,0.00230848,0.006 17905,0.04677408,-0.00650589,-0.01010147,-0.01659983,0.02441807,0.0640 3879,0.00109025,-0.00220599,0.00075594,0.04229373,0.05981067,0.1331035 1,0.00321687,0.00230849,-0.00617905,0.00321703,0.00419711,-0.00508907, 0.04677396,-0.00650586,-0.01010149,0.01659983,0.00419709,0.00618460,-0 .00719682,0.02441802,0.06403891,-0.00109026,0.00220597,0.00075597,0.00 508905,0.00719684,-0.01553028,-0.04229358,-0.05981078,0.13310351,-0.00 730241,0.00282130,0.,-0.00730285,-0.00141051,-0.00244322,-0.00730282,- 0.00141051,0.00244323,0.18490157,0.02045002,0.00092461,-0.00000001,-0. 01022485,0.00041823,0.00029264,-0.01022487,0.00041823,-0.00029263,-0.0 0000189,0.02950741,0.00000002,0.,0.00024915,-0.01771014,0.00029282,0.0 0075597,0.01771014,-0.00029282,0.00075594,-0.00000011,0.,0.02950741,-0 .04590358,0.04139593,0.00000003,-0.04590514,-0.02069878,-0.03585169,-0 .04590504,-0.02069875,0.03585156,-0.16299349,0.00000160,0.00000009,0.3 0070723,0.04139593,-0.14835838,-0.00000009,-0.02069878,-0.06054014,-0. 05070050,-0.02069875,-0.06054024,0.05070059,0.00000160,-0.03126847,0., 0.,0.30070723,0.00000003,-0.00000009,-0.03126847,-0.03585169,-0.050700 50,-0.11908515,0.03585156,0.05070059,-0.11908515,0.00000009,0.,-0.0312 6847,0.,0.,0.30070723||-0.00000433,0.00001224,0.,-0.00000433,-0.000006 12,-0.00001060,-0.00000433,-0.00000612,0.00001060,0.00001298,0.,0.,0., 0.,0.|||@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 10:50:47 2017.