Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13588. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Feb-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xjg18\Documents\1styearlab\AGan_bh4_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- bh4 optimisation ---------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 B 0. 0. 0. H 0. 0. 1.18 H 0. -1.11251 -0.39333 H -0.96347 0.55626 -0.39333 H 0.96347 0.55626 -0.39333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,3) 1.18 estimate D2E/DX2 ! ! R3 R(1,4) 1.18 estimate D2E/DX2 ! ! R4 R(1,5) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 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 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.180000 3 1 0 0.000000 -1.112515 -0.393333 4 1 0 -0.963466 0.556257 -0.393333 5 1 0 0.963466 0.556257 -0.393333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 1.926932 0.000000 4 H 1.180000 1.926932 1.926932 0.000000 5 H 1.180000 1.926932 1.926932 1.926932 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 5 0 0.000000 0.000000 0.000000 2 1 0 0.681273 0.681273 0.681273 3 1 0 -0.681273 -0.681273 0.681273 4 1 0 -0.681273 0.681273 -0.681273 5 1 0 0.681273 -0.681273 -0.681273 --------------------------------------------------------------------- Rotational constants (GHZ): 135.0514672 135.0514672 135.0514672 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 10.6168350851 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= 1.18D-02 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 (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 of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1086809. 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) = -27.2443855826 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0014 ********************************************************************** 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 -- -6.39188 -0.23138 -0.03006 -0.03006 -0.03006 Alpha virt. eigenvalues -- 0.43118 0.43118 0.43118 0.45873 0.66944 Alpha virt. eigenvalues -- 0.66944 0.66944 0.96264 1.17324 1.17324 Alpha virt. eigenvalues -- 1.17324 1.31388 1.44426 1.44426 2.07256 Alpha virt. eigenvalues -- 2.07256 2.07256 2.33025 2.33025 2.33025 Alpha virt. eigenvalues -- 2.79149 2.79149 2.79149 3.04160 3.04160 Alpha virt. eigenvalues -- 3.29320 3.53352 3.53352 3.53352 3.86228 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -6.39188 -0.23138 -0.03006 -0.03006 -0.03006 1 1 B 1S 0.99279 -0.19050 0.00000 0.00000 0.00000 2 2S 0.05734 0.28244 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.34222 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.34222 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.34222 6 3S -0.02870 0.14378 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.14605 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14605 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.14605 10 4XX -0.00972 -0.00041 0.00000 0.00000 0.00000 11 4YY -0.00972 -0.00041 0.00000 0.00000 0.00000 12 4ZZ -0.00972 -0.00041 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.02451 14 4XZ 0.00000 0.00000 0.00000 0.02451 0.00000 15 4YZ 0.00000 0.00000 0.02451 0.00000 0.00000 16 2 H 1S -0.00063 0.14321 0.16459 0.16459 0.16459 17 2S 0.00575 0.14325 0.22564 0.22564 0.22564 18 3PX -0.00024 -0.00577 0.00212 -0.00388 -0.00388 19 3PY -0.00024 -0.00577 -0.00388 0.00212 -0.00388 20 3PZ -0.00024 -0.00577 -0.00388 -0.00388 0.00212 21 3 H 1S -0.00063 0.14321 -0.16459 -0.16459 0.16459 22 2S 0.00575 0.14325 -0.22564 -0.22564 0.22564 23 3PX 0.00024 0.00577 0.00212 -0.00388 0.00388 24 3PY 0.00024 0.00577 -0.00388 0.00212 0.00388 25 3PZ -0.00024 -0.00577 0.00388 0.00388 0.00212 26 4 H 1S -0.00063 0.14321 -0.16459 0.16459 -0.16459 27 2S 0.00575 0.14325 -0.22564 0.22564 -0.22564 28 3PX 0.00024 0.00577 0.00212 0.00388 -0.00388 29 3PY -0.00024 -0.00577 0.00388 0.00212 0.00388 30 3PZ 0.00024 0.00577 -0.00388 0.00388 0.00212 31 5 H 1S -0.00063 0.14321 0.16459 -0.16459 -0.16459 32 2S 0.00575 0.14325 0.22564 -0.22564 -0.22564 33 3PX -0.00024 -0.00577 0.00212 0.00388 0.00388 34 3PY 0.00024 0.00577 0.00388 0.00212 -0.00388 35 3PZ 0.00024 0.00577 0.00388 -0.00388 0.00212 6 7 8 9 10 (T2)--V (T2)--V (T2)--V (A1)--V (T2)--V Eigenvalues -- 0.43118 0.43118 0.43118 0.45873 0.66944 1 1 B 1S 0.00000 0.00000 0.00000 -0.18744 0.00000 2 2S 0.00000 0.00000 0.00000 0.22723 0.00000 3 2PX 0.00000 0.00000 0.21938 0.00000 0.00000 4 2PY 0.21938 0.00000 0.00000 0.00000 -1.00529 5 2PZ 0.00000 0.21938 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 3.77637 0.00000 7 3PX 0.00000 0.00000 1.82845 0.00000 0.00000 8 3PY 1.82845 0.00000 0.00000 0.00000 1.05047 9 3PZ 0.00000 1.82845 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.03083 0.00000 11 4YY 0.00000 0.00000 0.00000 0.03083 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.03083 0.00000 13 4XY 0.00000 -0.00652 0.00000 0.00000 0.00000 14 4XZ -0.00652 0.00000 0.00000 0.00000 -0.03551 15 4YZ 0.00000 0.00000 -0.00652 0.00000 0.00000 16 2 H 1S -0.05838 -0.05838 -0.05838 0.04199 -0.16648 17 2S -1.13421 -1.13421 -1.13421 -1.46087 0.11878 18 3PX -0.00262 -0.00262 0.00967 -0.00031 0.01382 19 3PY 0.00967 -0.00262 -0.00262 -0.00031 0.00894 20 3PZ -0.00262 0.00967 -0.00262 -0.00031 0.01382 21 3 H 1S 0.05838 -0.05838 0.05838 0.04199 0.16648 22 2S 1.13421 -1.13421 1.13421 -1.46087 -0.11878 23 3PX -0.00262 0.00262 0.00967 0.00031 0.01382 24 3PY 0.00967 0.00262 -0.00262 0.00031 0.00894 25 3PZ 0.00262 0.00967 0.00262 -0.00031 -0.01382 26 4 H 1S -0.05838 0.05838 0.05838 0.04199 -0.16648 27 2S -1.13421 1.13421 1.13421 -1.46087 0.11878 28 3PX 0.00262 -0.00262 0.00967 0.00031 -0.01382 29 3PY 0.00967 0.00262 0.00262 -0.00031 0.00894 30 3PZ 0.00262 0.00967 -0.00262 0.00031 -0.01382 31 5 H 1S 0.05838 0.05838 -0.05838 0.04199 0.16648 32 2S 1.13421 1.13421 -1.13421 -1.46087 -0.11878 33 3PX 0.00262 0.00262 0.00967 -0.00031 -0.01382 34 3PY 0.00967 -0.00262 0.00262 0.00031 0.00894 35 3PZ -0.00262 0.00967 0.00262 0.00031 0.01382 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.66944 0.66944 0.96264 1.17324 1.17324 1 1 B 1S 0.00000 0.00000 -0.14388 0.00000 0.00000 2 2S 0.00000 0.00000 -1.78911 0.00000 0.00000 3 2PX -1.00529 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.61843 0.00000 5 2PZ 0.00000 -1.00529 0.00000 0.00000 -0.61843 6 3S 0.00000 0.00000 5.70512 0.00000 0.00000 7 3PX 1.05047 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 1.31827 0.00000 9 3PZ 0.00000 1.05047 0.00000 0.00000 1.31827 10 4XX 0.00000 0.00000 -0.08053 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.08053 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.08053 0.00000 0.00000 13 4XY 0.00000 -0.03551 0.00000 0.00000 0.41428 14 4XZ 0.00000 0.00000 0.00000 0.41428 0.00000 15 4YZ -0.03551 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.16648 -0.16648 -0.32753 0.50967 0.50967 17 2S 0.11878 0.11878 -1.19901 -1.07150 -1.07150 18 3PX 0.00894 0.01382 -0.00792 0.04729 0.04729 19 3PY 0.01382 0.01382 -0.00792 0.00071 0.04729 20 3PZ 0.01382 0.00894 -0.00792 0.04729 0.00071 21 3 H 1S 0.16648 -0.16648 -0.32753 -0.50967 0.50967 22 2S -0.11878 0.11878 -1.19901 1.07150 -1.07150 23 3PX 0.00894 -0.01382 0.00792 0.04729 -0.04729 24 3PY 0.01382 -0.01382 0.00792 0.00071 -0.04729 25 3PZ -0.01382 0.00894 -0.00792 -0.04729 0.00071 26 4 H 1S 0.16648 0.16648 -0.32753 0.50967 -0.50967 27 2S -0.11878 -0.11878 -1.19901 -1.07150 1.07150 28 3PX 0.00894 0.01382 0.00792 -0.04729 0.04729 29 3PY -0.01382 -0.01382 -0.00792 0.00071 -0.04729 30 3PZ 0.01382 0.00894 0.00792 -0.04729 0.00071 31 5 H 1S -0.16648 0.16648 -0.32753 -0.50967 -0.50967 32 2S 0.11878 -0.11878 -1.19901 1.07150 1.07150 33 3PX 0.00894 -0.01382 -0.00792 -0.04729 -0.04729 34 3PY -0.01382 0.01382 0.00792 0.00071 0.04729 35 3PZ -0.01382 0.00894 0.00792 0.04729 0.00071 16 17 18 19 20 (T2)--V (A1)--V (E)--V (E)--V (T2)--V Eigenvalues -- 1.17324 1.31388 1.44426 1.44426 2.07256 1 1 B 1S 0.00000 0.05259 0.00000 0.00000 0.00000 2 2S 0.00000 -1.79689 0.00000 0.00000 0.00000 3 2PX -0.61843 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.16254 6 3S 0.00000 4.65361 0.00000 0.00000 0.00000 7 3PX 1.31827 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.27622 10 4XX 0.00000 0.03503 -0.18633 0.78836 0.00000 11 4YY 0.00000 0.03503 -0.58958 -0.55555 0.00000 12 4ZZ 0.00000 0.03503 0.77591 -0.23282 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.85357 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.41428 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.50967 0.57799 0.00000 0.00000 -0.46859 17 2S -1.07150 -1.45667 0.00000 0.00000 0.15294 18 3PX 0.00071 0.03945 -0.02976 0.12593 -0.02374 19 3PY 0.04729 0.03945 -0.09418 -0.08874 -0.02374 20 3PZ 0.04729 0.03945 0.12394 -0.03719 -0.18554 21 3 H 1S -0.50967 0.57799 0.00000 0.00000 -0.46859 22 2S 1.07150 -1.45667 0.00000 0.00000 0.15294 23 3PX 0.00071 -0.03945 0.02976 -0.12593 0.02374 24 3PY 0.04729 -0.03945 0.09418 0.08874 0.02374 25 3PZ -0.04729 0.03945 0.12394 -0.03719 -0.18554 26 4 H 1S -0.50967 0.57799 0.00000 0.00000 0.46859 27 2S 1.07150 -1.45667 0.00000 0.00000 -0.15294 28 3PX 0.00071 -0.03945 0.02976 -0.12593 -0.02374 29 3PY -0.04729 0.03945 -0.09418 -0.08874 0.02374 30 3PZ 0.04729 -0.03945 -0.12394 0.03719 -0.18554 31 5 H 1S 0.50967 0.57799 0.00000 0.00000 0.46859 32 2S -1.07150 -1.45667 0.00000 0.00000 -0.15294 33 3PX 0.00071 0.03945 -0.02976 0.12593 0.02374 34 3PY -0.04729 -0.03945 0.09418 0.08874 -0.02374 35 3PZ -0.04729 -0.03945 -0.12394 0.03719 -0.18554 21 22 23 24 25 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 2.07256 2.07256 2.33025 2.33025 2.33025 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.16254 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.16254 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.27622 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.27622 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.85357 0.00000 0.00000 0.00000 15 4YZ 0.85357 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.46859 -0.46859 0.00000 0.00000 0.00000 17 2S 0.15294 0.15294 0.00000 0.00000 0.00000 18 3PX -0.18554 -0.02374 0.35456 0.35456 0.00000 19 3PY -0.02374 -0.18554 -0.35456 0.00000 0.35456 20 3PZ -0.02374 -0.02374 0.00000 -0.35456 -0.35456 21 3 H 1S 0.46859 0.46859 0.00000 0.00000 0.00000 22 2S -0.15294 -0.15294 0.00000 0.00000 0.00000 23 3PX -0.18554 -0.02374 -0.35456 0.35456 0.00000 24 3PY -0.02374 -0.18554 0.35456 0.00000 0.35456 25 3PZ 0.02374 0.02374 0.00000 0.35456 0.35456 26 4 H 1S 0.46859 -0.46859 0.00000 0.00000 0.00000 27 2S -0.15294 0.15294 0.00000 0.00000 0.00000 28 3PX -0.18554 0.02374 0.35456 -0.35456 0.00000 29 3PY 0.02374 -0.18554 0.35456 0.00000 -0.35456 30 3PZ -0.02374 0.02374 0.00000 0.35456 -0.35456 31 5 H 1S -0.46859 0.46859 0.00000 0.00000 0.00000 32 2S 0.15294 -0.15294 0.00000 0.00000 0.00000 33 3PX -0.18554 0.02374 -0.35456 -0.35456 0.00000 34 3PY 0.02374 -0.18554 -0.35456 0.00000 -0.35456 35 3PZ 0.02374 -0.02374 0.00000 -0.35456 0.35456 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.79149 2.79149 2.79149 3.04160 3.04160 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.13618 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.13618 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.13618 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX -0.45105 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.45105 0.00000 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3PY 0.00012 0.00007 0.00006 0.00007 0.00000 25 3PZ 0.00012 0.00007 0.00007 0.00006 0.00000 26 4 H 1S 0.01411 0.01278 0.01278 0.01278 -0.00002 27 2S 0.02840 0.02351 0.02351 0.02351 -0.00009 28 3PX 0.00012 0.00006 0.00007 0.00007 0.00000 29 3PY 0.00012 0.00007 0.00006 0.00007 0.00000 30 3PZ 0.00012 0.00007 0.00007 0.00006 0.00000 31 5 H 1S 0.01411 0.01278 0.01278 0.01278 -0.00002 32 2S 0.02840 0.02351 0.02351 0.02351 -0.00009 33 3PX 0.00012 0.00006 0.00007 0.00007 0.00000 34 3PY 0.00012 0.00007 0.00006 0.00007 0.00000 35 3PZ 0.00012 0.00007 0.00007 0.00006 0.00000 11 12 13 14 15 11 4YY 0.00019 12 4ZZ 0.00006 0.00019 13 4XY 0.00000 0.00000 0.00120 14 4XZ 0.00000 0.00000 0.00000 0.00120 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00120 16 2 H 1S -0.00002 -0.00002 0.00179 0.00179 0.00179 17 2S -0.00009 -0.00009 0.00078 0.00078 0.00078 18 3PX 0.00000 0.00000 0.00001 0.00001 -0.00002 19 3PY 0.00000 0.00000 0.00001 -0.00002 0.00001 20 3PZ 0.00000 0.00000 -0.00002 0.00001 0.00001 21 3 H 1S -0.00002 -0.00002 0.00179 0.00179 0.00179 22 2S -0.00009 -0.00009 0.00078 0.00078 0.00078 23 3PX 0.00000 0.00000 0.00001 0.00001 -0.00002 24 3PY 0.00000 0.00000 0.00001 -0.00002 0.00001 25 3PZ 0.00000 0.00000 -0.00002 0.00001 0.00001 26 4 H 1S -0.00002 -0.00002 0.00179 0.00179 0.00179 27 2S -0.00009 -0.00009 0.00078 0.00078 0.00078 28 3PX 0.00000 0.00000 0.00001 0.00001 -0.00002 29 3PY 0.00000 0.00000 0.00001 -0.00002 0.00001 30 3PZ 0.00000 0.00000 -0.00002 0.00001 0.00001 31 5 H 1S -0.00002 -0.00002 0.00179 0.00179 0.00179 32 2S -0.00009 -0.00009 0.00078 0.00078 0.00078 33 3PX 0.00000 0.00000 0.00001 0.00001 -0.00002 34 3PY 0.00000 0.00000 0.00001 -0.00002 0.00001 35 3PZ 0.00000 0.00000 -0.00002 0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.20355 17 2S 0.17369 0.34658 18 3PX 0.00000 0.00000 0.00014 19 3PY 0.00000 0.00000 0.00000 0.00014 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 21 3 H 1S -0.00013 -0.00384 0.00002 0.00002 0.00000 22 2S -0.00384 -0.02084 0.00015 0.00015 0.00000 23 3PX 0.00002 0.00015 0.00000 0.00000 0.00000 24 3PY 0.00002 0.00015 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00384 0.00002 0.00000 0.00002 27 2S -0.00384 -0.02084 0.00015 0.00000 0.00015 28 3PX 0.00002 0.00015 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00002 0.00015 0.00000 0.00000 0.00000 31 5 H 1S -0.00013 -0.00384 0.00000 0.00002 0.00002 32 2S -0.00384 -0.02084 0.00000 0.00015 0.00015 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00002 0.00015 0.00000 0.00000 0.00000 35 3PZ 0.00002 0.00015 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20355 22 2S 0.17369 0.34658 23 3PX 0.00000 0.00000 0.00014 24 3PY 0.00000 0.00000 0.00000 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 26 4 H 1S -0.00013 -0.00384 0.00000 0.00002 0.00002 27 2S -0.00384 -0.02084 0.00000 0.00015 0.00015 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00002 0.00015 0.00000 0.00000 0.00000 30 3PZ 0.00002 0.00015 0.00000 0.00000 0.00000 31 5 H 1S -0.00013 -0.00384 0.00002 0.00000 0.00002 32 2S -0.00384 -0.02084 0.00015 0.00000 0.00015 33 3PX 0.00002 0.00015 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00002 0.00015 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20355 27 2S 0.17369 0.34658 28 3PX 0.00000 0.00000 0.00014 29 3PY 0.00000 0.00000 0.00000 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 31 5 H 1S -0.00013 -0.00384 0.00002 0.00002 0.00000 32 2S -0.00384 -0.02084 0.00015 0.00015 0.00000 33 3PX 0.00002 0.00015 0.00000 0.00000 0.00000 34 3PY 0.00002 0.00015 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.20355 32 2S 0.17369 0.34658 33 3PX 0.00000 0.00000 0.00014 34 3PY 0.00000 0.00000 0.00000 0.00014 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 Gross orbital populations: 1 1 1 B 1S 1.99141 2 2S 0.50276 3 2PX 0.53606 4 2PY 0.53606 5 2PZ 0.53606 6 3S 0.25920 7 3PX 0.25098 8 3PY 0.25098 9 3PZ 0.25098 10 4XX -0.00260 11 4YY -0.00260 12 4ZZ -0.00260 13 4XY 0.01146 14 4XZ 0.01146 15 4YZ 0.01146 16 2 H 1S 0.52467 17 2S 0.68392 18 3PX 0.00205 19 3PY 0.00205 20 3PZ 0.00205 21 3 H 1S 0.52467 22 2S 0.68392 23 3PX 0.00205 24 3PY 0.00205 25 3PZ 0.00205 26 4 H 1S 0.52467 27 2S 0.68392 28 3PX 0.00205 29 3PY 0.00205 30 3PZ 0.00205 31 5 H 1S 0.52467 32 2S 0.68392 33 3PX 0.00205 34 3PY 0.00205 35 3PZ 0.00205 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.538049 0.400759 0.400759 0.400759 0.400759 2 H 0.400759 0.897911 -0.027980 -0.027980 -0.027980 3 H 0.400759 -0.027980 0.897911 -0.027980 -0.027980 4 H 0.400759 -0.027980 -0.027980 0.897911 -0.027980 5 H 0.400759 -0.027980 -0.027980 -0.027980 0.897911 Mulliken charges: 1 1 B -0.141085 2 H -0.214729 3 H -0.214729 4 H -0.214729 5 H -0.214729 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 49.9918 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= -13.4962 YY= -13.4962 ZZ= -13.4962 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= -1.3108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.9799 YYYY= -29.9799 ZZZZ= -29.9799 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.3332 XXZZ= -10.3332 YYZZ= -10.3332 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.061683508511D+01 E-N=-8.609936938026D+01 KE= 2.720635889261D+01 Symmetry A KE= 2.323136327182D+01 Symmetry B1 KE= 1.324998540264D+00 Symmetry B2 KE= 1.324998540264D+00 Symmetry B3 KE= 1.324998540264D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -6.391875 10.794613 2 (A1)--O -0.231376 0.821069 3 (T2)--O -0.030057 0.662499 4 (T2)--O -0.030057 0.662499 5 (T2)--O -0.030057 0.662499 6 (T2)--V 0.431179 0.564960 7 (T2)--V 0.431179 0.564960 8 (T2)--V 0.431179 0.564960 9 (A1)--V 0.458734 0.986522 10 (T2)--V 0.669441 1.368224 11 (T2)--V 0.669441 1.368224 12 (T2)--V 0.669441 1.368224 13 (A1)--V 0.962642 1.268996 14 (T2)--V 1.173238 2.078706 15 (T2)--V 1.173238 2.078706 16 (T2)--V 1.173238 2.078706 17 (A1)--V 1.313885 2.574580 18 (E)--V 1.444256 1.948638 19 (E)--V 1.444256 1.948638 20 (T2)--V 2.072557 2.809823 21 (T2)--V 2.072557 2.809823 22 (T2)--V 2.072557 2.809823 23 (T1)--V 2.330252 2.790033 24 (T1)--V 2.330252 2.790033 25 (T1)--V 2.330252 2.790033 26 (T2)--V 2.791490 3.286467 27 (T2)--V 2.791490 3.286467 28 (T2)--V 2.791490 3.286467 29 (E)--V 3.041599 3.555682 30 (E)--V 3.041599 3.555682 31 (A1)--V 3.293204 4.103375 32 (T2)--V 3.533518 4.555056 33 (T2)--V 3.533518 4.555056 34 (T2)--V 3.533518 4.555056 35 (A1)--V 3.862285 7.787142 Total kinetic energy from orbitals= 2.720635889261D+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: bh4 optimisation Storage needed: 3899 in NPA, 5045 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99967 -6.28874 2 B 1 S Val( 2S) 0.83677 0.33820 3 B 1 S Ryd( 3S) 0.00000 1.00442 4 B 1 S Ryd( 4S) 0.00000 3.79822 5 B 1 px Val( 2p) 0.94405 0.34468 6 B 1 px Ryd( 3p) 0.00000 0.66622 7 B 1 py Val( 2p) 0.94405 0.34468 8 B 1 py Ryd( 3p) 0.00000 0.66622 9 B 1 pz Val( 2p) 0.94405 0.34468 10 B 1 pz Ryd( 3p) 0.00000 0.66622 11 B 1 dxy Ryd( 3d) 0.00082 2.37245 12 B 1 dxz Ryd( 3d) 0.00082 2.37245 13 B 1 dyz Ryd( 3d) 0.00082 2.37245 14 B 1 dx2y2 Ryd( 3d) 0.00000 1.84785 15 B 1 dz2 Ryd( 3d) 0.00000 1.84785 16 H 2 S Val( 1S) 1.08179 0.26883 17 H 2 S Ryd( 2S) 0.00010 1.03252 18 H 2 px Ryd( 2p) 0.00012 2.77090 19 H 2 py Ryd( 2p) 0.00012 2.77090 20 H 2 pz Ryd( 2p) 0.00012 2.77090 21 H 3 S Val( 1S) 1.08179 0.26883 22 H 3 S Ryd( 2S) 0.00010 1.03252 23 H 3 px Ryd( 2p) 0.00012 2.77090 24 H 3 py Ryd( 2p) 0.00012 2.77090 25 H 3 pz Ryd( 2p) 0.00012 2.77090 26 H 4 S Val( 1S) 1.08179 0.26883 27 H 4 S Ryd( 2S) 0.00010 1.03252 28 H 4 px Ryd( 2p) 0.00012 2.77090 29 H 4 py Ryd( 2p) 0.00012 2.77090 30 H 4 pz Ryd( 2p) 0.00012 2.77090 31 H 5 S Val( 1S) 1.08179 0.26883 32 H 5 S Ryd( 2S) 0.00010 1.03252 33 H 5 px Ryd( 2p) 0.00012 2.77090 34 H 5 py Ryd( 2p) 0.00012 2.77090 35 H 5 pz Ryd( 2p) 0.00012 2.77090 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.67106 1.99967 3.66893 0.00245 5.67106 H 2 -0.08223 0.00000 1.08179 0.00045 1.08223 H 3 -0.08223 0.00000 1.08179 0.00045 1.08223 H 4 -0.08223 0.00000 1.08179 0.00045 1.08223 H 5 -0.08223 0.00000 1.08179 0.00045 1.08223 ======================================================================= * Total * -1.00000 1.99967 7.99608 0.00425 10.00000 Natural Population -------------------------------------------------------- Core 1.99967 ( 99.9836% of 2) Valence 7.99608 ( 99.9510% of 8) Natural Minimal Basis 9.99575 ( 99.9575% of 10) Natural Rydberg Basis 0.00425 ( 0.0425% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.84)2p( 2.83) H 2 1S( 1.08) H 3 1S( 1.08) H 4 1S( 1.08) H 5 1S( 1.08) 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 9.99490 0.00510 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99967 ( 99.984% of 2) Valence Lewis 7.99523 ( 99.940% of 8) ================== ============================ Total Lewis 9.99490 ( 99.949% of 10) ----------------------------------------------------- Valence non-Lewis 0.00444 ( 0.044% of 10) Rydberg non-Lewis 0.00066 ( 0.007% of 10) ================== ============================ Total non-Lewis 0.00510 ( 0.051% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99881) BD ( 1) B 1 - H 2 ( 45.89%) 0.6774* B 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) 0.0000 0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0147 0.0147 0.0147 0.0000 0.0000 ( 54.11%) 0.7356* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0002 -0.0093 -0.0093 -0.0093 2. (1.99881) BD ( 1) B 1 - H 3 ( 45.89%) 0.6774* B 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) 0.0000 0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0147 -0.0147 -0.0147 0.0000 0.0000 ( 54.11%) 0.7356* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0002 0.0093 0.0093 -0.0093 3. (1.99881) BD ( 1) B 1 - H 4 ( 45.89%) 0.6774* B 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) 0.0000 0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0147 0.0147 -0.0147 0.0000 0.0000 ( 54.11%) 0.7356* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0002 0.0093 -0.0093 0.0093 4. (1.99881) BD ( 1) B 1 - H 5 ( 45.89%) 0.6774* B 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) 0.0000 0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0147 -0.0147 0.0147 0.0000 0.0000 ( 54.11%) 0.7356* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0002 -0.0093 0.0093 0.0093 5. (1.99967) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) B 1 s(100.00%) 7. (0.00000) RY*( 2) B 1 s(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00010) RY*( 1) H 2 s( 99.33%)p 0.01( 0.67%) 17. (0.00003) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00003) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 4) H 2 s( 0.69%)p99.99( 99.31%) 20. (0.00010) RY*( 1) H 3 s( 99.33%)p 0.01( 0.67%) 21. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00003) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) H 3 s( 0.69%)p99.99( 99.31%) 24. (0.00010) RY*( 1) H 4 s( 99.33%)p 0.01( 0.67%) 25. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 4 s( 0.69%)p99.99( 99.31%) 28. (0.00010) RY*( 1) H 5 s( 99.33%)p 0.01( 0.67%) 29. (0.00003) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 30. (0.00003) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 5 s( 0.69%)p99.99( 99.31%) 32. (0.00111) BD*( 1) B 1 - H 2 ( 54.11%) 0.7356* B 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) 0.0000 0.5000 0.0000 0.0000 0.4998 0.0000 0.4998 0.0000 0.4998 0.0000 0.0147 0.0147 0.0147 0.0000 0.0000 ( 45.89%) -0.6774* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0002 -0.0093 -0.0093 -0.0093 33. (0.00111) BD*( 1) B 1 - H 3 ( 54.11%) 0.7356* B 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) 0.0000 0.5000 0.0000 0.0000 -0.4998 0.0000 -0.4998 0.0000 0.4998 0.0000 0.0147 -0.0147 -0.0147 0.0000 0.0000 ( 45.89%) -0.6774* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0002 0.0093 0.0093 -0.0093 34. (0.00111) BD*( 1) B 1 - H 4 ( 54.11%) 0.7356* B 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) 0.0000 0.5000 0.0000 0.0000 -0.4998 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.0147 0.0147 -0.0147 0.0000 0.0000 ( 45.89%) -0.6774* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0002 0.0093 -0.0093 0.0093 35. (0.00111) BD*( 1) B 1 - H 5 ( 54.11%) 0.7356* B 1 s( 25.00%)p 3.00( 74.94%)d 0.00( 0.06%) 0.0000 0.5000 0.0000 0.0000 0.4998 0.0000 -0.4998 0.0000 -0.4998 0.0000 -0.0147 -0.0147 0.0147 0.0000 0.0000 ( 45.89%) -0.6774* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0002 -0.0093 0.0093 0.0093 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) B 1 - H 2 1.99881 -0.10518 2. BD ( 1) B 1 - H 3 1.99881 -0.10518 3. BD ( 1) B 1 - H 4 1.99881 -0.10518 4. BD ( 1) B 1 - H 5 1.99881 -0.10518 5. CR ( 1) B 1 1.99967 -6.28869 6. RY*( 1) B 1 0.00000 1.00442 7. RY*( 2) B 1 0.00000 3.79822 8. RY*( 3) B 1 0.00000 0.66622 9. RY*( 4) B 1 0.00000 0.66622 10. RY*( 5) B 1 0.00000 0.66622 11. RY*( 6) B 1 0.00000 2.36485 12. RY*( 7) B 1 0.00000 2.36485 13. RY*( 8) B 1 0.00000 2.36485 14. RY*( 9) B 1 0.00000 1.84785 15. RY*( 10) B 1 0.00000 1.84785 16. RY*( 1) H 2 0.00010 1.06424 17. RY*( 2) H 2 0.00003 2.54479 18. RY*( 3) H 2 0.00003 2.54479 19. RY*( 4) H 2 0.00000 3.18936 20. RY*( 1) H 3 0.00010 1.06424 21. RY*( 2) H 3 0.00003 2.54479 22. RY*( 3) H 3 0.00003 2.54479 23. RY*( 4) H 3 0.00000 3.18936 24. RY*( 1) H 4 0.00010 1.06424 25. RY*( 2) H 4 0.00003 2.54479 26. RY*( 3) H 4 0.00003 2.54479 27. RY*( 4) H 4 0.00000 3.18936 28. RY*( 1) H 5 0.00010 1.06424 29. RY*( 2) H 5 0.00003 2.54479 30. RY*( 3) H 5 0.00003 2.54479 31. RY*( 4) H 5 0.00000 3.18936 32. BD*( 1) B 1 - H 2 0.00111 0.72480 33. BD*( 1) B 1 - H 3 0.00111 0.72480 34. BD*( 1) B 1 - H 4 0.00111 0.72480 35. BD*( 1) B 1 - H 5 0.00111 0.72480 ------------------------------- Total Lewis 9.99490 ( 99.9490%) Valence non-Lewis 0.00444 ( 0.0444%) Rydberg non-Lewis 0.00066 ( 0.0066%) ------------------------------- 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 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 0.025891161 3 1 0.000000000 -0.024410421 -0.008630387 4 1 -0.021140044 0.012205210 -0.008630387 5 1 0.021140045 0.012205210 -0.008630387 ------------------------------------------------------------------- Cartesian Forces: Max 0.025891161 RMS 0.013370138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025891161 RMS 0.013839408 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 0.26185 R2 0.00000 0.26185 R3 0.00000 0.00000 0.26185 R4 0.00000 0.00000 0.00000 0.26185 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 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.26185 0.26185 0.26185 0.26185 RFO step: Lambda=-9.86844179D-03 EMin= 5.08230769D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05093344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.21D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.02589 0.00000 0.09529 0.09529 2.32516 R2 2.22988 0.02589 0.00000 0.09529 0.09529 2.32516 R3 2.22988 0.02589 0.00000 0.09529 0.09529 2.32516 R4 2.22988 0.02589 0.00000 0.09529 0.09529 2.32516 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 0.025891 0.000450 NO RMS Force 0.013839 0.000300 NO Maximum Displacement 0.095288 0.001800 NO RMS Displacement 0.050933 0.001200 NO Predicted change in Energy=-5.113427D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.230424 3 1 0 0.000000 -1.160055 -0.410141 4 1 0 -1.004637 0.580027 -0.410141 5 1 0 1.004637 0.580027 -0.410141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.230424 0.000000 3 H 1.230424 2.009274 0.000000 4 H 1.230424 2.009274 2.009274 0.000000 5 H 1.230424 2.009274 2.009274 2.009274 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 5 0 0.000000 0.000000 0.000000 2 1 0 0.710386 0.710386 0.710386 3 1 0 -0.710386 -0.710386 0.710386 4 1 0 -0.710386 0.710386 -0.710386 5 1 0 0.710386 -0.710386 -0.710386 --------------------------------------------------------------------- Rotational constants (GHZ): 124.2091708 124.2091708 124.2091708 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 10.1817457786 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= 1.46D-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: "\\icnas3.cc.ic.ac.uk\xjg18\Documents\1styearlab\AGan_bh4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (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=1086809. 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) = -27.2498110158 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0082 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 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 0.003455541 3 1 0.000000000 -0.003257915 -0.001151847 4 1 -0.002821437 0.001628958 -0.001151847 5 1 0.002821437 0.001628957 -0.001151847 ------------------------------------------------------------------- Cartesian Forces: Max 0.003455541 RMS 0.001784434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003455541 RMS 0.001847064 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= -5.43D-03 DEPred=-5.11D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0454D-01 5.7173D-01 Trust test= 1.06D+00 RLast= 1.91D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.25525 R2 -0.00660 0.25525 R3 -0.00660 -0.00660 0.25525 R4 -0.00660 -0.00660 -0.00660 0.25525 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 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.23545 0.26185 0.26185 0.26185 RFO step: Lambda= 0.00000000D+00 EMin= 5.08230769D-02 Quartic linear search produced a step of 0.17798. Iteration 1 RMS(Cart)= 0.00906521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.32D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32516 0.00346 0.01696 0.00000 0.01696 2.34212 R2 2.32516 0.00346 0.01696 0.00000 0.01696 2.34212 R3 2.32516 0.00346 0.01696 0.00000 0.01696 2.34212 R4 2.32516 0.00346 0.01696 0.00000 0.01696 2.34212 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 0.003456 0.000450 NO RMS Force 0.001847 0.000300 NO Maximum Displacement 0.016959 0.001800 NO RMS Displacement 0.009065 0.001200 NO Predicted change in Energy=-9.897390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.239399 3 1 0 0.000000 -1.168516 -0.413133 4 1 0 -1.011965 0.584258 -0.413133 5 1 0 1.011965 0.584258 -0.413133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.239399 0.000000 3 H 1.239399 2.023930 0.000000 4 H 1.239399 2.023930 2.023930 0.000000 5 H 1.239399 2.023930 2.023930 2.023930 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 5 0 0.000000 0.000000 0.000000 2 1 0 0.715567 0.715567 0.715567 3 1 0 -0.715567 -0.715567 0.715567 4 1 0 -0.715567 0.715567 -0.715567 5 1 0 0.715567 -0.715567 -0.715567 --------------------------------------------------------------------- Rotational constants (GHZ): 122.4168727 122.4168727 122.4168727 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 10.1080192034 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: "\\icnas3.cc.ic.ac.uk\xjg18\Documents\1styearlab\AGan_bh4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (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=1086809. 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) = -27.2499270069 A.U. after 6 cycles NFock= 6 Conv=0.18D-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 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 -0.000011402 3 1 0.000000000 0.000010750 0.000003801 4 1 0.000009310 -0.000005375 0.000003801 5 1 -0.000009310 -0.000005375 0.000003801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011402 RMS 0.000005888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011402 RMS 0.000006095 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.16D-04 DEPred=-9.90D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 8.4853D-01 1.0176D-01 Trust test= 1.17D+00 RLast= 3.39D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.24749 R2 -0.01436 0.24749 R3 -0.01436 -0.01436 0.24749 R4 -0.01436 -0.01436 -0.01436 0.24749 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 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.20443 0.26185 0.26185 0.26185 RFO step: Lambda= 0.00000000D+00 EMin= 5.08230769D-02 Quartic linear search produced a step of -0.00336. Iteration 1 RMS(Cart)= 0.00003045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.17D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34212 -0.00001 -0.00006 0.00000 -0.00006 2.34207 R2 2.34212 -0.00001 -0.00006 0.00000 -0.00006 2.34207 R3 2.34212 -0.00001 -0.00006 0.00000 -0.00006 2.34207 R4 2.34212 -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 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-1.271315D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2394 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2394 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2394 -DE/DX = 0.0 ! ! R4 R(1,5) 1.2394 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.239399 3 1 0 0.000000 -1.168516 -0.413133 4 1 0 -1.011965 0.584258 -0.413133 5 1 0 1.011965 0.584258 -0.413133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.239399 0.000000 3 H 1.239399 2.023930 0.000000 4 H 1.239399 2.023930 2.023930 0.000000 5 H 1.239399 2.023930 2.023930 2.023930 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 5 0 0.000000 0.000000 0.000000 2 1 0 0.715567 0.715567 0.715567 3 1 0 -0.715567 -0.715567 0.715567 4 1 0 -0.715567 0.715567 -0.715567 5 1 0 0.715567 -0.715567 -0.715567 --------------------------------------------------------------------- Rotational constants (GHZ): 122.4168727 122.4168727 122.4168727 ********************************************************************** 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 -- -6.42131 -0.22587 -0.03183 -0.03183 -0.03183 Alpha virt. eigenvalues -- 0.41615 0.41615 0.41615 0.43598 0.67306 Alpha virt. eigenvalues -- 0.67306 0.67306 0.96294 1.14569 1.14569 Alpha virt. eigenvalues -- 1.14569 1.23923 1.44136 1.44136 1.99006 Alpha virt. eigenvalues -- 1.99006 1.99006 2.31822 2.31822 2.31822 Alpha virt. eigenvalues -- 2.72141 2.72141 2.72141 2.91649 2.91649 Alpha virt. eigenvalues -- 3.13929 3.42522 3.42522 3.42522 3.89133 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -6.42131 -0.22587 -0.03183 -0.03183 -0.03183 1 1 B 1S 0.99302 -0.18595 0.00000 0.00000 0.00000 2 2S 0.05565 0.28441 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.33277 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.33277 5 2PZ 0.00000 0.00000 0.00000 0.33277 0.00000 6 3S -0.02619 0.17218 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.14393 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.14393 9 3PZ 0.00000 0.00000 0.00000 0.14393 0.00000 10 4XX -0.00908 0.00055 0.00000 0.00000 0.00000 11 4YY -0.00908 0.00055 0.00000 0.00000 0.00000 12 4ZZ -0.00908 0.00055 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.02425 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02425 15 4YZ 0.00000 0.00000 0.02425 0.00000 0.00000 16 2 H 1S -0.00073 0.13879 0.16315 0.16315 0.16315 17 2S 0.00504 0.14288 0.23236 0.23236 0.23236 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 3 H 1S -0.00073 0.13879 -0.16315 0.16315 -0.16315 22 2S 0.00504 0.14288 -0.23236 0.23236 -0.23236 23 3PX 0.00009 0.00531 0.00200 0.00357 -0.00357 24 3PY 0.00009 0.00531 -0.00357 0.00357 0.00200 25 3PZ -0.00009 -0.00531 0.00357 0.00200 0.00357 26 4 H 1S -0.00073 0.13879 -0.16315 -0.16315 0.16315 27 2S 0.00504 0.14288 -0.23236 -0.23236 0.23236 28 3PX 0.00009 0.00531 0.00200 -0.00357 0.00357 29 3PY -0.00009 -0.00531 0.00357 0.00357 0.00200 30 3PZ 0.00009 0.00531 -0.00357 0.00200 0.00357 31 5 H 1S -0.00073 0.13879 0.16315 -0.16315 -0.16315 32 2S 0.00504 0.14288 0.23236 -0.23236 -0.23236 33 3PX -0.00009 -0.00531 0.00200 0.00357 0.00357 34 3PY 0.00009 0.00531 0.00357 -0.00357 0.00200 35 3PZ 0.00009 0.00531 0.00357 0.00200 -0.00357 6 7 8 9 10 (T2)--V (T2)--V (T2)--V (A1)--V (T2)--V Eigenvalues -- 0.41615 0.41615 0.41615 0.43598 0.67306 1 1 B 1S 0.00000 0.00000 0.00000 -0.19477 0.00000 2 2S 0.00000 0.00000 0.00000 0.21320 0.00000 3 2PX 0.00000 0.00000 0.25733 0.00000 0.00000 4 2PY 0.25733 0.00000 0.00000 0.00000 -1.03257 5 2PZ 0.00000 0.25733 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 3.26371 0.00000 7 3PX 0.00000 0.00000 1.68651 0.00000 0.00000 8 3PY 1.68651 0.00000 0.00000 0.00000 1.16021 9 3PZ 0.00000 1.68651 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.02641 0.00000 11 4YY 0.00000 0.00000 0.00000 0.02641 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.02641 0.00000 13 4XY 0.00000 -0.00722 0.00000 0.00000 0.00000 14 4XZ -0.00722 0.00000 0.00000 0.00000 -0.04207 15 4YZ 0.00000 0.00000 -0.00722 0.00000 0.00000 16 2 H 1S -0.05772 -0.05772 -0.05772 0.02245 -0.15795 17 2S -1.03641 -1.03641 -1.03641 -1.29283 0.03876 18 3PX -0.00360 -0.00360 0.00911 -0.00205 0.01493 19 3PY 0.00911 -0.00360 -0.00360 -0.00205 0.01381 20 3PZ -0.00360 0.00911 -0.00360 -0.00205 0.01493 21 3 H 1S 0.05772 -0.05772 0.05772 0.02245 0.15795 22 2S 1.03641 -1.03641 1.03641 -1.29283 -0.03876 23 3PX -0.00360 0.00360 0.00911 0.00205 0.01493 24 3PY 0.00911 0.00360 -0.00360 0.00205 0.01381 25 3PZ 0.00360 0.00911 0.00360 -0.00205 -0.01493 26 4 H 1S -0.05772 0.05772 0.05772 0.02245 -0.15795 27 2S -1.03641 1.03641 1.03641 -1.29283 0.03876 28 3PX 0.00360 -0.00360 0.00911 0.00205 -0.01493 29 3PY 0.00911 0.00360 0.00360 -0.00205 0.01381 30 3PZ 0.00360 0.00911 -0.00360 0.00205 -0.01493 31 5 H 1S 0.05772 0.05772 -0.05772 0.02245 0.15795 32 2S 1.03641 1.03641 -1.03641 -1.29283 -0.03876 33 3PX 0.00360 0.00360 0.00911 -0.00205 -0.01493 34 3PY 0.00911 -0.00360 0.00360 0.00205 0.01381 35 3PZ -0.00360 0.00911 0.00360 0.00205 0.01493 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.67306 0.67306 0.96294 1.14569 1.14569 1 1 B 1S 0.00000 0.00000 -0.13655 0.00000 0.00000 2 2S 0.00000 0.00000 -1.72458 0.00000 0.00000 3 2PX 0.00000 -1.03257 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.60070 5 2PZ -1.03257 0.00000 0.00000 -0.60070 0.00000 6 3S 0.00000 0.00000 4.79137 0.00000 0.00000 7 3PX 0.00000 1.16021 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 1.23326 9 3PZ 1.16021 0.00000 0.00000 1.23326 0.00000 10 4XX 0.00000 0.00000 -0.08569 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.08569 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.08569 0.00000 0.00000 13 4XY -0.04207 0.00000 0.00000 0.37944 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.37944 15 4YZ 0.00000 -0.04207 0.00000 0.00000 0.00000 16 2 H 1S -0.15795 -0.15795 -0.36019 0.53249 0.53249 17 2S 0.03876 0.03876 -0.91199 -1.02662 -1.02662 18 3PX 0.01493 0.01381 -0.00479 0.03540 0.03540 19 3PY 0.01493 0.01493 -0.00479 0.03540 -0.00517 20 3PZ 0.01381 0.01493 -0.00479 -0.00517 0.03540 21 3 H 1S -0.15795 0.15795 -0.36019 0.53249 -0.53249 22 2S 0.03876 -0.03876 -0.91199 -1.02662 1.02662 23 3PX -0.01493 0.01381 0.00479 -0.03540 0.03540 24 3PY -0.01493 0.01493 0.00479 -0.03540 -0.00517 25 3PZ 0.01381 -0.01493 -0.00479 -0.00517 -0.03540 26 4 H 1S 0.15795 0.15795 -0.36019 -0.53249 0.53249 27 2S -0.03876 -0.03876 -0.91199 1.02662 -1.02662 28 3PX 0.01493 0.01381 0.00479 0.03540 -0.03540 29 3PY -0.01493 -0.01493 -0.00479 -0.03540 -0.00517 30 3PZ 0.01381 0.01493 0.00479 -0.00517 -0.03540 31 5 H 1S 0.15795 -0.15795 -0.36019 -0.53249 -0.53249 32 2S -0.03876 0.03876 -0.91199 1.02662 1.02662 33 3PX -0.01493 0.01381 -0.00479 -0.03540 -0.03540 34 3PY 0.01493 -0.01493 0.00479 0.03540 -0.00517 35 3PZ 0.01381 -0.01493 0.00479 -0.00517 0.03540 16 17 18 19 20 (T2)--V (A1)--V (E)--V (E)--V (T2)--V Eigenvalues -- 1.14569 1.23923 1.44136 1.44136 1.99006 1 1 B 1S 0.00000 0.04087 0.00000 0.00000 0.00000 2 2S 0.00000 -1.82736 0.00000 0.00000 0.00000 3 2PX -0.60070 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.07596 6 3S 0.00000 4.45815 0.00000 0.00000 0.00000 7 3PX 1.23326 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.30528 10 4XX 0.00000 0.02634 -0.38832 0.72616 0.00000 11 4YY 0.00000 0.02634 0.82303 -0.02679 0.00000 12 4ZZ 0.00000 0.02634 -0.43471 -0.69937 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.85381 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.37944 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.53249 0.55047 0.00000 0.00000 -0.43399 17 2S -1.02662 -1.39125 0.00000 0.00000 0.13467 18 3PX -0.00517 0.03147 -0.06230 0.11651 -0.02555 19 3PY 0.03540 0.03147 0.13205 -0.00430 -0.02555 20 3PZ 0.03540 0.03147 -0.06975 -0.11221 -0.17407 21 3 H 1S -0.53249 0.55047 0.00000 0.00000 -0.43399 22 2S 1.02662 -1.39125 0.00000 0.00000 0.13467 23 3PX -0.00517 -0.03147 0.06230 -0.11651 0.02555 24 3PY 0.03540 -0.03147 -0.13205 0.00430 0.02555 25 3PZ -0.03540 0.03147 -0.06975 -0.11221 -0.17407 26 4 H 1S -0.53249 0.55047 0.00000 0.00000 0.43399 27 2S 1.02662 -1.39125 0.00000 0.00000 -0.13467 28 3PX -0.00517 -0.03147 0.06230 -0.11651 -0.02555 29 3PY -0.03540 0.03147 0.13205 -0.00430 0.02555 30 3PZ 0.03540 -0.03147 0.06975 0.11221 -0.17407 31 5 H 1S 0.53249 0.55047 0.00000 0.00000 0.43399 32 2S -1.02662 -1.39125 0.00000 0.00000 -0.13467 33 3PX -0.00517 0.03147 -0.06230 0.11651 0.02555 34 3PY -0.03540 -0.03147 -0.13205 0.00430 -0.02555 35 3PZ -0.03540 -0.03147 0.06975 0.11221 -0.17407 21 22 23 24 25 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.99006 1.99006 2.31822 2.31822 2.31822 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.07596 0.00000 0.00000 0.00000 4 2PY 0.07596 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.30528 0.00000 0.00000 0.00000 8 3PY 0.30528 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.85381 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.85381 0.00000 0.00000 0.00000 16 2 H 1S -0.43399 -0.43399 0.00000 0.00000 0.00000 17 2S 0.13467 0.13467 0.00000 0.00000 0.00000 18 3PX -0.02555 -0.17407 0.35407 0.35407 0.00000 19 3PY -0.17407 -0.02555 -0.35407 0.00000 0.35407 20 3PZ -0.02555 -0.02555 0.00000 -0.35407 -0.35407 21 3 H 1S 0.43399 0.43399 0.00000 0.00000 0.00000 22 2S -0.13467 -0.13467 0.00000 0.00000 0.00000 23 3PX -0.02555 -0.17407 -0.35407 0.35407 0.00000 24 3PY -0.17407 -0.02555 0.35407 0.00000 0.35407 25 3PZ 0.02555 0.02555 0.00000 0.35407 0.35407 26 4 H 1S -0.43399 0.43399 0.00000 0.00000 0.00000 27 2S 0.13467 -0.13467 0.00000 0.00000 0.00000 28 3PX 0.02555 -0.17407 0.35407 -0.35407 0.00000 29 3PY -0.17407 0.02555 0.35407 0.00000 -0.35407 30 3PZ 0.02555 -0.02555 0.00000 0.35407 -0.35407 31 5 H 1S 0.43399 -0.43399 0.00000 0.00000 0.00000 32 2S -0.13467 0.13467 0.00000 0.00000 0.00000 33 3PX 0.02555 -0.17407 -0.35407 -0.35407 0.00000 34 3PY -0.17407 0.02555 -0.35407 0.00000 -0.35407 35 3PZ -0.02555 0.02555 0.00000 -0.35407 0.35407 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.72141 2.72141 2.72141 2.91649 2.91649 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.11288 0.00000 0.00000 4 2PY 0.11288 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.11288 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.48558 0.00000 0.00000 8 3PY 0.48558 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.48558 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.50703 -0.51269 11 4YY 0.00000 0.00000 0.00000 0.69752 -0.18275 12 4ZZ 0.00000 0.00000 0.00000 -0.19049 0.69544 13 4XY 0.00000 -0.39879 0.00000 0.00000 0.00000 14 4XZ -0.39879 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.39879 0.00000 0.00000 16 2 H 1S 0.07811 0.07811 0.07811 0.00000 0.00000 17 2S -0.24834 -0.24834 -0.24834 0.00000 0.00000 18 3PX 0.24059 0.24059 -0.40518 0.29979 0.30314 19 3PY -0.40518 0.24059 0.24059 -0.41242 0.10806 20 3PZ 0.24059 -0.40518 0.24059 0.11263 -0.41119 21 3 H 1S -0.07811 0.07811 -0.07811 0.00000 0.00000 22 2S 0.24834 -0.24834 0.24834 0.00000 0.00000 23 3PX 0.24059 -0.24059 -0.40518 -0.29979 -0.30314 24 3PY -0.40518 -0.24059 0.24059 0.41242 -0.10806 25 3PZ -0.24059 -0.40518 -0.24059 0.11263 -0.41119 26 4 H 1S 0.07811 -0.07811 -0.07811 0.00000 0.00000 27 2S -0.24834 0.24834 0.24834 0.00000 0.00000 28 3PX -0.24059 0.24059 -0.40518 -0.29979 -0.30314 29 3PY -0.40518 -0.24059 -0.24059 -0.41242 0.10806 30 3PZ -0.24059 -0.40518 0.24059 -0.11263 0.41119 31 5 H 1S -0.07811 -0.07811 0.07811 0.00000 0.00000 32 2S 0.24834 0.24834 -0.24834 0.00000 0.00000 33 3PX -0.24059 -0.24059 -0.40518 0.29979 0.30314 34 3PY -0.40518 0.24059 -0.24059 0.41242 -0.10806 35 3PZ 0.24059 -0.40518 -0.24059 -0.11263 0.41119 31 32 33 34 35 (A1)--V (T2)--V (T2)--V (T2)--V (A1)--V Eigenvalues -- 3.13929 3.42522 3.42522 3.42522 3.89133 1 1 B 1S -0.14173 0.00000 0.00000 0.00000 -0.47654 2 2S 0.94427 0.00000 0.00000 0.00000 3.98749 3 2PX 0.00000 0.00000 0.83948 0.00000 0.00000 4 2PY 0.00000 0.83948 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.83948 0.00000 6 3S 1.06462 0.00000 0.00000 0.00000 1.40515 7 3PX 0.00000 0.00000 0.32122 0.00000 0.00000 8 3PY 0.00000 0.32122 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.32122 0.00000 10 4XX -0.11702 0.00000 0.00000 0.00000 -2.24532 11 4YY -0.11702 0.00000 0.00000 0.00000 -2.24532 12 4ZZ -0.11702 0.00000 0.00000 0.00000 -2.24532 13 4XY 0.00000 0.00000 0.00000 0.99502 0.00000 14 4XZ 0.00000 0.99502 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.99502 0.00000 0.00000 16 2 H 1S -0.11030 -0.32883 -0.32883 -0.32883 0.21704 17 2S -0.42645 -0.30907 -0.30907 -0.30907 -0.32233 18 3PX 0.34526 0.37829 0.39788 0.37829 -0.14093 19 3PY 0.34526 0.39788 0.37829 0.37829 -0.14093 20 3PZ 0.34526 0.37829 0.37829 0.39788 -0.14093 21 3 H 1S -0.11030 0.32883 0.32883 -0.32883 0.21704 22 2S -0.42645 0.30907 0.30907 -0.30907 -0.32233 23 3PX -0.34526 0.37829 0.39788 -0.37829 0.14093 24 3PY -0.34526 0.39788 0.37829 -0.37829 0.14093 25 3PZ 0.34526 -0.37829 -0.37829 0.39788 -0.14093 26 4 H 1S -0.11030 -0.32883 0.32883 0.32883 0.21704 27 2S -0.42645 -0.30907 0.30907 0.30907 -0.32233 28 3PX -0.34526 -0.37829 0.39788 0.37829 0.14093 29 3PY 0.34526 0.39788 -0.37829 -0.37829 -0.14093 30 3PZ -0.34526 -0.37829 0.37829 0.39788 0.14093 31 5 H 1S -0.11030 0.32883 -0.32883 0.32883 0.21704 32 2S -0.42645 0.30907 -0.30907 0.30907 -0.32233 33 3PX 0.34526 -0.37829 0.39788 -0.37829 -0.14093 34 3PY -0.34526 0.39788 -0.37829 0.37829 0.14093 35 3PZ -0.34526 0.37829 -0.37829 0.39788 0.14093 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.04132 2 2S 0.00475 0.16798 3 2PX 0.00000 0.00000 0.22147 4 2PY 0.00000 0.00000 0.00000 0.22147 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.22147 6 3S -0.11605 0.09503 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09579 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09579 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09579 10 4XX -0.01824 -0.00070 0.00000 0.00000 0.00000 11 4YY -0.01824 -0.00070 0.00000 0.00000 0.00000 12 4ZZ -0.01824 -0.00070 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.01614 14 4XZ 0.00000 0.00000 0.00000 0.01614 0.00000 15 4YZ 0.00000 0.00000 0.01614 0.00000 0.00000 16 2 H 1S -0.05306 0.07886 0.10858 0.10858 0.10858 17 2S -0.04313 0.08184 0.15464 0.15464 0.15464 18 3PX 0.00180 -0.00303 0.00133 -0.00238 -0.00238 19 3PY 0.00180 -0.00303 -0.00238 0.00133 -0.00238 20 3PZ 0.00180 -0.00303 -0.00238 -0.00238 0.00133 21 3 H 1S -0.05306 0.07886 -0.10858 -0.10858 0.10858 22 2S -0.04313 0.08184 -0.15464 -0.15464 0.15464 23 3PX -0.00180 0.00303 0.00133 -0.00238 0.00238 24 3PY -0.00180 0.00303 -0.00238 0.00133 0.00238 25 3PZ 0.00180 -0.00303 0.00238 0.00238 0.00133 26 4 H 1S -0.05306 0.07886 -0.10858 0.10858 -0.10858 27 2S -0.04313 0.08184 -0.15464 0.15464 -0.15464 28 3PX -0.00180 0.00303 0.00133 0.00238 -0.00238 29 3PY 0.00180 -0.00303 0.00238 0.00133 0.00238 30 3PZ -0.00180 0.00303 -0.00238 0.00238 0.00133 31 5 H 1S -0.05306 0.07886 0.10858 -0.10858 -0.10858 32 2S -0.04313 0.08184 0.15464 -0.15464 -0.15464 33 3PX 0.00180 -0.00303 0.00133 0.00238 0.00238 34 3PY -0.00180 0.00303 0.00238 0.00133 -0.00238 35 3PZ -0.00180 0.00303 0.00238 -0.00238 0.00133 6 7 8 9 10 6 3S 0.06066 7 3PX 0.00000 0.04143 8 3PY 0.00000 0.00000 0.04143 9 3PZ 0.00000 0.00000 0.00000 0.04143 10 4XX 0.00066 0.00000 0.00000 0.00000 0.00017 11 4YY 0.00066 0.00000 0.00000 0.00000 0.00017 12 4ZZ 0.00066 0.00000 0.00000 0.00000 0.00017 13 4XY 0.00000 0.00000 0.00000 0.00698 0.00000 14 4XZ 0.00000 0.00000 0.00698 0.00000 0.00000 15 4YZ 0.00000 0.00698 0.00000 0.00000 0.00000 16 2 H 1S 0.04783 0.04696 0.04696 0.04696 0.00017 17 2S 0.04894 0.06689 0.06689 0.06689 0.00007 18 3PX -0.00182 0.00058 -0.00103 -0.00103 0.00000 19 3PY -0.00182 -0.00103 0.00058 -0.00103 0.00000 20 3PZ -0.00182 -0.00103 -0.00103 0.00058 0.00000 21 3 H 1S 0.04783 -0.04696 -0.04696 0.04696 0.00017 22 2S 0.04894 -0.06689 -0.06689 0.06689 0.00007 23 3PX 0.00182 0.00058 -0.00103 0.00103 0.00000 24 3PY 0.00182 -0.00103 0.00058 0.00103 0.00000 25 3PZ -0.00182 0.00103 0.00103 0.00058 0.00000 26 4 H 1S 0.04783 -0.04696 0.04696 -0.04696 0.00017 27 2S 0.04894 -0.06689 0.06689 -0.06689 0.00007 28 3PX 0.00182 0.00058 0.00103 -0.00103 0.00000 29 3PY -0.00182 0.00103 0.00058 0.00103 0.00000 30 3PZ 0.00182 -0.00103 0.00103 0.00058 0.00000 31 5 H 1S 0.04783 0.04696 -0.04696 -0.04696 0.00017 32 2S 0.04894 0.06689 -0.06689 -0.06689 0.00007 33 3PX -0.00182 0.00058 0.00103 0.00103 0.00000 34 3PY 0.00182 0.00103 0.00058 -0.00103 0.00000 35 3PZ 0.00182 0.00103 -0.00103 0.00058 0.00000 11 12 13 14 15 11 4YY 0.00017 12 4ZZ 0.00017 0.00017 13 4XY 0.00000 0.00000 0.00118 14 4XZ 0.00000 0.00000 0.00000 0.00118 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 16 2 H 1S 0.00017 0.00017 0.00791 0.00791 0.00791 17 2S 0.00007 0.00007 0.01127 0.01127 0.01127 18 3PX 0.00000 0.00000 -0.00017 -0.00017 0.00010 19 3PY 0.00000 0.00000 -0.00017 0.00010 -0.00017 20 3PZ 0.00000 0.00000 0.00010 -0.00017 -0.00017 21 3 H 1S 0.00017 0.00017 0.00791 -0.00791 -0.00791 22 2S 0.00007 0.00007 0.01127 -0.01127 -0.01127 23 3PX 0.00000 0.00000 0.00017 -0.00017 0.00010 24 3PY 0.00000 0.00000 0.00017 0.00010 -0.00017 25 3PZ 0.00000 0.00000 0.00010 0.00017 0.00017 26 4 H 1S 0.00017 0.00017 -0.00791 0.00791 -0.00791 27 2S 0.00007 0.00007 -0.01127 0.01127 -0.01127 28 3PX 0.00000 0.00000 -0.00017 0.00017 0.00010 29 3PY 0.00000 0.00000 0.00017 0.00010 0.00017 30 3PZ 0.00000 0.00000 0.00010 0.00017 -0.00017 31 5 H 1S 0.00017 0.00017 -0.00791 -0.00791 0.00791 32 2S 0.00007 0.00007 -0.01127 -0.01127 0.01127 33 3PX 0.00000 0.00000 0.00017 0.00017 0.00010 34 3PY 0.00000 0.00000 -0.00017 0.00010 0.00017 35 3PZ 0.00000 0.00000 0.00010 -0.00017 0.00017 16 17 18 19 20 16 2 H 1S 0.19822 17 2S 0.26710 0.36482 18 3PX -0.00315 -0.00391 0.00012 19 3PY -0.00315 -0.00391 0.00005 0.00012 20 3PZ -0.00315 -0.00391 0.00005 0.00005 0.00012 21 3 H 1S -0.01471 -0.03616 -0.00213 -0.00213 0.00151 22 2S -0.03616 -0.06710 -0.00245 -0.00245 0.00273 23 3PX 0.00213 0.00245 -0.00005 -0.00011 -0.00003 24 3PY 0.00213 0.00245 -0.00011 -0.00005 -0.00003 25 3PZ 0.00151 0.00273 0.00003 0.00003 0.00001 26 4 H 1S -0.01471 -0.03616 -0.00213 0.00151 -0.00213 27 2S -0.03616 -0.06710 -0.00245 0.00273 -0.00245 28 3PX 0.00213 0.00245 -0.00005 -0.00003 -0.00011 29 3PY 0.00151 0.00273 0.00003 0.00001 0.00003 30 3PZ 0.00213 0.00245 -0.00011 -0.00003 -0.00005 31 5 H 1S -0.01471 -0.03616 0.00151 -0.00213 -0.00213 32 2S -0.03616 -0.06710 0.00273 -0.00245 -0.00245 33 3PX 0.00151 0.00273 0.00001 0.00003 0.00003 34 3PY 0.00213 0.00245 -0.00003 -0.00005 -0.00011 35 3PZ 0.00213 0.00245 -0.00003 -0.00011 -0.00005 21 22 23 24 25 21 3 H 1S 0.19822 22 2S 0.26710 0.36482 23 3PX 0.00315 0.00391 0.00012 24 3PY 0.00315 0.00391 0.00005 0.00012 25 3PZ -0.00315 -0.00391 -0.00005 -0.00005 0.00012 26 4 H 1S -0.01471 -0.03616 -0.00151 0.00213 -0.00213 27 2S -0.03616 -0.06710 -0.00273 0.00245 -0.00245 28 3PX -0.00151 -0.00273 0.00001 0.00003 -0.00003 29 3PY -0.00213 -0.00245 -0.00003 -0.00005 0.00011 30 3PZ 0.00213 0.00245 0.00003 0.00011 -0.00005 31 5 H 1S -0.01471 -0.03616 0.00213 -0.00151 -0.00213 32 2S -0.03616 -0.06710 0.00245 -0.00273 -0.00245 33 3PX -0.00213 -0.00245 -0.00005 -0.00003 0.00011 34 3PY -0.00151 -0.00273 0.00003 0.00001 -0.00003 35 3PZ 0.00213 0.00245 0.00011 0.00003 -0.00005 26 27 28 29 30 26 4 H 1S 0.19822 27 2S 0.26710 0.36482 28 3PX 0.00315 0.00391 0.00012 29 3PY -0.00315 -0.00391 -0.00005 0.00012 30 3PZ 0.00315 0.00391 0.00005 -0.00005 0.00012 31 5 H 1S -0.01471 -0.03616 0.00213 -0.00213 -0.00151 32 2S -0.03616 -0.06710 0.00245 -0.00245 -0.00273 33 3PX -0.00213 -0.00245 -0.00005 0.00011 -0.00003 34 3PY 0.00213 0.00245 0.00011 -0.00005 0.00003 35 3PZ -0.00151 -0.00273 0.00003 -0.00003 0.00001 31 32 33 34 35 31 5 H 1S 0.19822 32 2S 0.26710 0.36482 33 3PX -0.00315 -0.00391 0.00012 34 3PY 0.00315 0.00391 -0.00005 0.00012 35 3PZ 0.00315 0.00391 -0.00005 0.00005 0.00012 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.04132 2 2S 0.00106 0.16798 3 2PX 0.00000 0.00000 0.22147 4 2PY 0.00000 0.00000 0.00000 0.22147 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.22147 6 3S -0.02306 0.08056 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.05974 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05974 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.05974 10 4XX -0.00166 -0.00050 0.00000 0.00000 0.00000 11 4YY -0.00166 -0.00050 0.00000 0.00000 0.00000 12 4ZZ -0.00166 -0.00050 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00127 0.02018 0.02354 0.02354 0.02354 17 2S -0.00436 0.04116 0.03210 0.03210 0.03210 18 3PX -0.00003 0.00040 -0.00002 0.00034 0.00034 19 3PY -0.00003 0.00040 0.00034 -0.00002 0.00034 20 3PZ -0.00003 0.00040 0.00034 0.00034 -0.00002 21 3 H 1S -0.00127 0.02018 0.02354 0.02354 0.02354 22 2S -0.00436 0.04116 0.03210 0.03210 0.03210 23 3PX -0.00003 0.00040 -0.00002 0.00034 0.00034 24 3PY -0.00003 0.00040 0.00034 -0.00002 0.00034 25 3PZ -0.00003 0.00040 0.00034 0.00034 -0.00002 26 4 H 1S -0.00127 0.02018 0.02354 0.02354 0.02354 27 2S -0.00436 0.04116 0.03210 0.03210 0.03210 28 3PX -0.00003 0.00040 -0.00002 0.00034 0.00034 29 3PY -0.00003 0.00040 0.00034 -0.00002 0.00034 30 3PZ -0.00003 0.00040 0.00034 0.00034 -0.00002 31 5 H 1S -0.00127 0.02018 0.02354 0.02354 0.02354 32 2S -0.00436 0.04116 0.03210 0.03210 0.03210 33 3PX -0.00003 0.00040 -0.00002 0.00034 0.00034 34 3PY -0.00003 0.00040 0.00034 -0.00002 0.00034 35 3PZ -0.00003 0.00040 0.00034 0.00034 -0.00002 6 7 8 9 10 6 3S 0.06066 7 3PX 0.00000 0.04143 8 3PY 0.00000 0.00000 0.04143 9 3PZ 0.00000 0.00000 0.00000 0.04143 10 4XX 0.00042 0.00000 0.00000 0.00000 0.00017 11 4YY 0.00042 0.00000 0.00000 0.00000 0.00006 12 4ZZ 0.00042 0.00000 0.00000 0.00000 0.00006 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01549 0.01240 0.01240 0.01240 0.00003 17 2S 0.03280 0.02417 0.02417 0.02417 0.00002 18 3PX 0.00014 0.00005 0.00007 0.00007 0.00000 19 3PY 0.00014 0.00007 0.00005 0.00007 0.00000 20 3PZ 0.00014 0.00007 0.00007 0.00005 0.00000 21 3 H 1S 0.01549 0.01240 0.01240 0.01240 0.00003 22 2S 0.03280 0.02417 0.02417 0.02417 0.00002 23 3PX 0.00014 0.00005 0.00007 0.00007 0.00000 24 3PY 0.00014 0.00007 0.00005 0.00007 0.00000 25 3PZ 0.00014 0.00007 0.00007 0.00005 0.00000 26 4 H 1S 0.01549 0.01240 0.01240 0.01240 0.00003 27 2S 0.03280 0.02417 0.02417 0.02417 0.00002 28 3PX 0.00014 0.00005 0.00007 0.00007 0.00000 29 3PY 0.00014 0.00007 0.00005 0.00007 0.00000 30 3PZ 0.00014 0.00007 0.00007 0.00005 0.00000 31 5 H 1S 0.01549 0.01240 0.01240 0.01240 0.00003 32 2S 0.03280 0.02417 0.02417 0.02417 0.00002 33 3PX 0.00014 0.00005 0.00007 0.00007 0.00000 34 3PY 0.00014 0.00007 0.00005 0.00007 0.00000 35 3PZ 0.00014 0.00007 0.00007 0.00005 0.00000 11 12 13 14 15 11 4YY 0.00017 12 4ZZ 0.00006 0.00017 13 4XY 0.00000 0.00000 0.00118 14 4XZ 0.00000 0.00000 0.00000 0.00118 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 16 2 H 1S 0.00003 0.00003 0.00163 0.00163 0.00163 17 2S 0.00002 0.00002 0.00082 0.00082 0.00082 18 3PX 0.00000 0.00000 0.00001 0.00001 -0.00002 19 3PY 0.00000 0.00000 0.00001 -0.00002 0.00001 20 3PZ 0.00000 0.00000 -0.00002 0.00001 0.00001 21 3 H 1S 0.00003 0.00003 0.00163 0.00163 0.00163 22 2S 0.00002 0.00002 0.00082 0.00082 0.00082 23 3PX 0.00000 0.00000 0.00001 0.00001 -0.00002 24 3PY 0.00000 0.00000 0.00001 -0.00002 0.00001 25 3PZ 0.00000 0.00000 -0.00002 0.00001 0.00001 26 4 H 1S 0.00003 0.00003 0.00163 0.00163 0.00163 27 2S 0.00002 0.00002 0.00082 0.00082 0.00082 28 3PX 0.00000 0.00000 0.00001 0.00001 -0.00002 29 3PY 0.00000 0.00000 0.00001 -0.00002 0.00001 30 3PZ 0.00000 0.00000 -0.00002 0.00001 0.00001 31 5 H 1S 0.00003 0.00003 0.00163 0.00163 0.00163 32 2S 0.00002 0.00002 0.00082 0.00082 0.00082 33 3PX 0.00000 0.00000 0.00001 0.00001 -0.00002 34 3PY 0.00000 0.00000 0.00001 -0.00002 0.00001 35 3PZ 0.00000 0.00000 -0.00002 0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.19822 17 2S 0.17583 0.36482 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 3 H 1S -0.00009 -0.00350 0.00001 0.00001 0.00000 22 2S -0.00350 -0.02063 0.00012 0.00012 0.00000 23 3PX 0.00001 0.00012 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00009 -0.00350 0.00001 0.00000 0.00001 27 2S -0.00350 -0.02063 0.00012 0.00000 0.00012 28 3PX 0.00001 0.00012 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00001 0.00012 0.00000 0.00000 0.00000 31 5 H 1S -0.00009 -0.00350 0.00000 0.00001 0.00001 32 2S -0.00350 -0.02063 0.00000 0.00012 0.00012 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 35 3PZ 0.00001 0.00012 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.19822 22 2S 0.17583 0.36482 23 3PX 0.00000 0.00000 0.00012 24 3PY 0.00000 0.00000 0.00000 0.00012 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 26 4 H 1S -0.00009 -0.00350 0.00000 0.00001 0.00001 27 2S -0.00350 -0.02063 0.00000 0.00012 0.00012 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 30 3PZ 0.00001 0.00012 0.00000 0.00000 0.00000 31 5 H 1S -0.00009 -0.00350 0.00001 0.00000 0.00001 32 2S -0.00350 -0.02063 0.00012 0.00000 0.00012 33 3PX 0.00001 0.00012 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00001 0.00012 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.19822 27 2S 0.17583 0.36482 28 3PX 0.00000 0.00000 0.00012 29 3PY 0.00000 0.00000 0.00000 0.00012 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 31 5 H 1S -0.00009 -0.00350 0.00001 0.00001 0.00000 32 2S -0.00350 -0.02063 0.00012 0.00012 0.00000 33 3PX 0.00001 0.00012 0.00000 0.00000 0.00000 34 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.19822 32 2S 0.17583 0.36482 33 3PX 0.00000 0.00000 0.00012 34 3PY 0.00000 0.00000 0.00000 0.00012 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 Gross orbital populations: 1 1 1 B 1S 1.99148 2 2S 0.49830 3 2PX 0.50641 4 2PY 0.50641 5 2PZ 0.50641 6 3S 0.31422 7 3PX 0.24820 8 3PY 0.24820 9 3PZ 0.24820 10 4XX -0.00123 11 4YY -0.00123 12 4ZZ -0.00123 13 4XY 0.01096 14 4XZ 0.01096 15 4YZ 0.01096 16 2 H 1S 0.51057 17 2S 0.70995 18 3PX 0.00174 19 3PY 0.00174 20 3PZ 0.00174 21 3 H 1S 0.51057 22 2S 0.70995 23 3PX 0.00174 24 3PY 0.00174 25 3PZ 0.00174 26 4 H 1S 0.51057 27 2S 0.70995 28 3PX 0.00174 29 3PY 0.00174 30 3PZ 0.00174 31 5 H 1S 0.51057 32 2S 0.70995 33 3PX 0.00174 34 3PY 0.00174 35 3PZ 0.00174 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.528101 0.392229 0.392229 0.392229 0.392229 2 H 0.392229 0.915047 -0.027177 -0.027177 -0.027177 3 H 0.392229 -0.027177 0.915047 -0.027177 -0.027177 4 H 0.392229 -0.027177 -0.027177 0.915047 -0.027177 5 H 0.392229 -0.027177 -0.027177 -0.027177 0.915047 Mulliken charges: 1 1 B -0.097018 2 H -0.225746 3 H -0.225746 4 H -0.225746 5 H -0.225746 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 52.9849 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= -13.9179 YY= -13.9179 ZZ= -13.9179 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= -1.4984 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.5184 YYYY= -32.5184 ZZZZ= -32.5184 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.2668 XXZZ= -11.2668 YYZZ= -11.2668 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.010801920341D+01 E-N=-8.486134371657D+01 KE= 2.699891569152D+01 Symmetry A KE= 2.317775676884D+01 Symmetry B1 KE= 1.273719640890D+00 Symmetry B2 KE= 1.273719640890D+00 Symmetry B3 KE= 1.273719640890D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -6.421309 10.801059 2 (A1)--O -0.225865 0.787819 3 (T2)--O -0.031835 0.636860 4 (T2)--O -0.031835 0.636860 5 (T2)--O -0.031835 0.636860 6 (T2)--V 0.416152 0.587043 7 (T2)--V 0.416152 0.587043 8 (T2)--V 0.416152 0.587043 9 (A1)--V 0.435982 1.009210 10 (T2)--V 0.673062 1.393898 11 (T2)--V 0.673062 1.393898 12 (T2)--V 0.673062 1.393898 13 (A1)--V 0.962944 1.314189 14 (T2)--V 1.145693 2.055222 15 (T2)--V 1.145693 2.055222 16 (T2)--V 1.145693 2.055222 17 (A1)--V 1.239233 2.429698 18 (E)--V 1.441365 1.941690 19 (E)--V 1.441365 1.941690 20 (T2)--V 1.990058 2.701506 21 (T2)--V 1.990058 2.701506 22 (T2)--V 1.990058 2.701506 23 (T1)--V 2.318221 2.772890 24 (T1)--V 2.318221 2.772890 25 (T1)--V 2.318221 2.772890 26 (T2)--V 2.721408 3.204997 27 (T2)--V 2.721408 3.204997 28 (T2)--V 2.721408 3.204997 29 (E)--V 2.916492 3.426830 30 (E)--V 2.916492 3.426830 31 (A1)--V 3.139287 4.080048 32 (T2)--V 3.425217 4.337618 33 (T2)--V 3.425217 4.337618 34 (T2)--V 3.425217 4.337618 35 (A1)--V 3.891332 7.669914 Total kinetic energy from orbitals= 2.699891569152D+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: bh4 optimisation Storage needed: 3899 in NPA, 5045 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99968 -6.33129 2 B 1 S Val( 2S) 0.86822 0.27248 3 B 1 S Ryd( 3S) 0.00000 0.99125 4 B 1 S Ryd( 4S) 0.00000 3.83388 5 B 1 px Val( 2p) 0.91473 0.31946 6 B 1 px Ryd( 3p) 0.00000 0.66958 7 B 1 py Val( 2p) 0.91473 0.31946 8 B 1 py Ryd( 3p) 0.00000 0.66958 9 B 1 pz Val( 2p) 0.91473 0.31946 10 B 1 pz Ryd( 3p) 0.00000 0.66958 11 B 1 dxy Ryd( 3d) 0.00087 2.27388 12 B 1 dxz Ryd( 3d) 0.00087 2.27388 13 B 1 dyz Ryd( 3d) 0.00087 2.27388 14 B 1 dx2y2 Ryd( 3d) 0.00000 1.79011 15 B 1 dz2 Ryd( 3d) 0.00000 1.79011 16 H 2 S Val( 1S) 1.09589 0.23441 17 H 2 S Ryd( 2S) 0.00012 1.02890 18 H 2 px Ryd( 2p) 0.00011 2.71022 19 H 2 py Ryd( 2p) 0.00011 2.71022 20 H 2 pz Ryd( 2p) 0.00011 2.71022 21 H 3 S Val( 1S) 1.09589 0.23441 22 H 3 S Ryd( 2S) 0.00012 1.02890 23 H 3 px Ryd( 2p) 0.00011 2.71022 24 H 3 py Ryd( 2p) 0.00011 2.71022 25 H 3 pz Ryd( 2p) 0.00011 2.71022 26 H 4 S Val( 1S) 1.09589 0.23441 27 H 4 S Ryd( 2S) 0.00012 1.02890 28 H 4 px Ryd( 2p) 0.00011 2.71022 29 H 4 py Ryd( 2p) 0.00011 2.71022 30 H 4 pz Ryd( 2p) 0.00011 2.71022 31 H 5 S Val( 1S) 1.09589 0.23441 32 H 5 S Ryd( 2S) 0.00012 1.02890 33 H 5 px Ryd( 2p) 0.00011 2.71022 34 H 5 py Ryd( 2p) 0.00011 2.71022 35 H 5 pz Ryd( 2p) 0.00011 2.71022 WARNING: Population inversion found on atom B 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.61467 1.99968 3.61239 0.00260 5.61467 H 2 -0.09633 0.00000 1.09589 0.00044 1.09633 H 3 -0.09633 0.00000 1.09589 0.00044 1.09633 H 4 -0.09633 0.00000 1.09589 0.00044 1.09633 H 5 -0.09633 0.00000 1.09589 0.00044 1.09633 ======================================================================= * 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 ---------------------------------------------------------------------------- B 1 [core]2S( 0.87)2p( 2.74) H 2 1S( 1.10) H 3 1S( 1.10) H 4 1S( 1.10) H 5 1S( 1.10) 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) B 1 - H 2 ( 45.19%) 0.6722* B 1 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 ( 54.81%) 0.7403* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0088 -0.0088 -0.0088 2. (1.99968) BD ( 1) B 1 - H 3 ( 45.19%) 0.6722* B 1 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 ( 54.81%) 0.7403* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0088 0.0088 -0.0088 3. (1.99968) BD ( 1) B 1 - H 4 ( 45.19%) 0.6722* B 1 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 ( 54.81%) 0.7403* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0088 -0.0088 0.0088 4. (1.99968) BD ( 1) B 1 - H 5 ( 45.19%) 0.6722* B 1 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 ( 54.81%) 0.7403* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0088 0.0088 0.0088 5. (1.99968) CR ( 1) B 1 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. (0.00000) RY*( 1) B 1 s(100.00%) 7. (0.00000) RY*( 2) B 1 s(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00012) RY*( 1) H 2 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 -0.0495 -0.0495 -0.0495 17. (0.00003) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00003) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 4) H 2 s( 0.76%)p99.99( 99.24%) 20. (0.00012) RY*( 1) H 3 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 0.0495 0.0495 -0.0495 21. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00003) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) H 3 s( 0.76%)p99.99( 99.24%) 24. (0.00012) RY*( 1) H 4 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 0.0495 -0.0495 0.0495 25. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 4 s( 0.76%)p99.99( 99.24%) 28. (0.00012) RY*( 1) H 5 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 -0.0495 0.0495 0.0495 29. (0.00003) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 30. (0.00003) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 5 s( 0.76%)p99.99( 99.24%) 32. (0.00021) BD*( 1) B 1 - H 2 ( 54.81%) 0.7403* B 1 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 ( 45.19%) -0.6722* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0088 -0.0088 -0.0088 33. (0.00021) BD*( 1) B 1 - H 3 ( 54.81%) 0.7403* B 1 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 ( 45.19%) -0.6722* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0088 0.0088 -0.0088 34. (0.00021) BD*( 1) B 1 - H 4 ( 54.81%) 0.7403* B 1 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 ( 45.19%) -0.6722* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0088 -0.0088 0.0088 35. (0.00021) BD*( 1) B 1 - H 5 ( 54.81%) 0.7403* B 1 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 ( 45.19%) -0.6722* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0088 0.0088 0.0088 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) B 1 - H 2 1.99968 -0.10237 2. BD ( 1) B 1 - H 3 1.99968 -0.10237 3. BD ( 1) B 1 - H 4 1.99968 -0.10237 4. BD ( 1) B 1 - H 5 1.99968 -0.10237 5. CR ( 1) B 1 1.99968 -6.33121 6. RY*( 1) B 1 0.00000 0.99125 7. RY*( 2) B 1 0.00000 3.83388 8. RY*( 3) B 1 0.00000 0.66958 9. RY*( 4) B 1 0.00000 0.66958 10. RY*( 5) B 1 0.00000 0.66958 11. RY*( 6) B 1 0.00000 2.26725 12. RY*( 7) B 1 0.00000 2.26725 13. RY*( 8) B 1 0.00000 2.26725 14. RY*( 9) B 1 0.00000 1.79011 15. RY*( 10) B 1 0.00000 1.79011 16. RY*( 1) H 2 0.00012 1.05682 17. RY*( 2) H 2 0.00003 2.50287 18. RY*( 3) H 2 0.00003 2.50287 19. RY*( 4) H 2 0.00000 3.09543 20. RY*( 1) H 3 0.00012 1.05682 21. RY*( 2) H 3 0.00003 2.50287 22. RY*( 3) H 3 0.00003 2.50287 23. RY*( 4) H 3 0.00000 3.09543 24. RY*( 1) H 4 0.00012 1.05682 25. RY*( 2) H 4 0.00003 2.50287 26. RY*( 3) H 4 0.00003 2.50287 27. RY*( 4) H 4 0.00000 3.09543 28. RY*( 1) H 5 0.00012 1.05682 29. RY*( 2) H 5 0.00003 2.50287 30. RY*( 3) H 5 0.00003 2.50287 31. RY*( 4) H 5 0.00000 3.09543 32. BD*( 1) B 1 - H 2 0.00021 0.65103 33. BD*( 1) B 1 - H 3 0.00021 0.65103 34. BD*( 1) B 1 - H 4 0.00021 0.65103 35. BD*( 1) B 1 - H 5 0.00021 0.65103 ------------------------------- 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-SKCH-135-033|FOpt|RB3LYP|6-31G(d,p)|B1H4(1-)|XJG 18|21-Feb-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine pop=(full,nbo)||bh4 optimisation||-1,1|B,0.,-0.00000 00011,0.0000000011|H,0.0000000006,-0.0000000044,1.2393986545|H,-0.0000 000035,-1.1685162565,-0.4131328864|H,-1.0119647614,0.584258131,-0.4131 328813|H,1.0119647643,0.5842581254,-0.4131328823||Version=EM64W-G09Rev D.01|State=1-A1|HF=-27.249927|RMSD=1.850e-009|RMSF=5.888e-006|Dipole=0 .,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(B1),4C3(H1)]||@ ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 21:07:50 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xjg18\Documents\1styearlab\AGan_bh4_optf_pop.chk" ---------------- bh4 optimisation ---------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. B,0,0.,-0.0000000011,0.0000000011 H,0,0.0000000006,-0.0000000044,1.2393986545 H,0,-0.0000000035,-1.1685162565,-0.4131328864 H,0,-1.0119647614,0.584258131,-0.4131328813 H,0,1.0119647643,0.5842581254,-0.4131328823 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2394 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2394 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.2394 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.2394 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 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 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.239399 3 1 0 0.000000 -1.168516 -0.413133 4 1 0 -1.011965 0.584258 -0.413133 5 1 0 1.011965 0.584258 -0.413133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.239399 0.000000 3 H 1.239399 2.023930 0.000000 4 H 1.239399 2.023930 2.023930 0.000000 5 H 1.239399 2.023930 2.023930 2.023930 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 5 0 0.000000 0.000000 0.000000 2 1 0 0.715567 0.715567 0.715567 3 1 0 -0.715567 -0.715567 0.715567 4 1 0 -0.715567 0.715567 -0.715567 5 1 0 0.715567 -0.715567 -0.715567 --------------------------------------------------------------------- Rotational constants (GHZ): 122.4168727 122.4168727 122.4168727 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 10.1080192034 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: "\\icnas3.cc.ic.ac.uk\xjg18\Documents\1styearlab\AGan_bh4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (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=1086809. 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) = -27.2499270069 A.U. after 1 cycles NFock= 1 Conv=0.63D-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= 4.23D-07 3.68D-04. 9 vectors produced by pass 4 Test12= 1.67D-15 1.11D-08 XBig12= 1.45D-10 6.47D-06. 4 vectors produced by pass 5 Test12= 1.67D-15 1.11D-08 XBig12= 6.45D-14 1.13D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 20.03 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 -- -6.42131 -0.22587 -0.03183 -0.03183 -0.03183 Alpha virt. eigenvalues -- 0.41615 0.41615 0.41615 0.43598 0.67306 Alpha virt. eigenvalues -- 0.67306 0.67306 0.96294 1.14569 1.14569 Alpha virt. eigenvalues -- 1.14569 1.23923 1.44136 1.44136 1.99006 Alpha virt. eigenvalues -- 1.99006 1.99006 2.31822 2.31822 2.31822 Alpha virt. eigenvalues -- 2.72141 2.72141 2.72141 2.91649 2.91649 Alpha virt. eigenvalues -- 3.13929 3.42522 3.42522 3.42522 3.89133 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -6.42131 -0.22587 -0.03183 -0.03183 -0.03183 1 1 B 1S 0.99302 -0.18595 0.00000 0.00000 0.00000 2 2S 0.05565 0.28441 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.33277 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.33277 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33277 6 3S -0.02619 0.17218 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.14393 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14393 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.14393 10 4XX -0.00908 0.00055 0.00000 0.00000 0.00000 11 4YY -0.00908 0.00055 0.00000 0.00000 0.00000 12 4ZZ -0.00908 0.00055 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.02425 14 4XZ 0.00000 0.00000 0.00000 0.02425 0.00000 15 4YZ 0.00000 0.00000 0.02425 0.00000 0.00000 16 2 H 1S -0.00073 0.13879 0.16315 0.16315 0.16315 17 2S 0.00504 0.14288 0.23236 0.23236 0.23236 18 3PX -0.00009 -0.00531 0.00200 -0.00357 -0.00357 19 3PY -0.00009 -0.00531 -0.00357 0.00200 -0.00357 20 3PZ -0.00009 -0.00531 -0.00357 -0.00357 0.00200 21 3 H 1S -0.00073 0.13879 -0.16315 -0.16315 0.16315 22 2S 0.00504 0.14288 -0.23236 -0.23236 0.23236 23 3PX 0.00009 0.00531 0.00200 -0.00357 0.00357 24 3PY 0.00009 0.00531 -0.00357 0.00200 0.00357 25 3PZ -0.00009 -0.00531 0.00357 0.00357 0.00200 26 4 H 1S -0.00073 0.13879 -0.16315 0.16315 -0.16315 27 2S 0.00504 0.14288 -0.23236 0.23236 -0.23236 28 3PX 0.00009 0.00531 0.00200 0.00357 -0.00357 29 3PY -0.00009 -0.00531 0.00357 0.00200 0.00357 30 3PZ 0.00009 0.00531 -0.00357 0.00357 0.00200 31 5 H 1S -0.00073 0.13879 0.16315 -0.16315 -0.16315 32 2S 0.00504 0.14288 0.23236 -0.23236 -0.23236 33 3PX -0.00009 -0.00531 0.00200 0.00357 0.00357 34 3PY 0.00009 0.00531 0.00357 0.00200 -0.00357 35 3PZ 0.00009 0.00531 0.00357 -0.00357 0.00200 6 7 8 9 10 (T2)--V (T2)--V (T2)--V (A1)--V (T2)--V Eigenvalues -- 0.41615 0.41615 0.41615 0.43598 0.67306 1 1 B 1S 0.00000 0.00000 0.00000 -0.19477 0.00000 2 2S 0.00000 0.00000 0.00000 0.21320 0.00000 3 2PX 0.00000 0.25733 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.25733 0.00000 0.00000 5 2PZ 0.25733 0.00000 0.00000 0.00000 -1.03257 6 3S 0.00000 0.00000 0.00000 3.26371 0.00000 7 3PX 0.00000 1.68651 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 1.68651 0.00000 0.00000 9 3PZ 1.68651 0.00000 0.00000 0.00000 1.16021 10 4XX 0.00000 0.00000 0.00000 0.02641 0.00000 11 4YY 0.00000 0.00000 0.00000 0.02641 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.02641 0.00000 13 4XY -0.00722 0.00000 0.00000 0.00000 -0.04207 14 4XZ 0.00000 0.00000 -0.00722 0.00000 0.00000 15 4YZ 0.00000 -0.00722 0.00000 0.00000 0.00000 16 2 H 1S -0.05772 -0.05772 -0.05772 0.02245 -0.15795 17 2S -1.03641 -1.03641 -1.03641 -1.29283 0.03876 18 3PX -0.00360 0.00911 -0.00360 -0.00205 0.01493 19 3PY -0.00360 -0.00360 0.00911 -0.00205 0.01493 20 3PZ 0.00911 -0.00360 -0.00360 -0.00205 0.01381 21 3 H 1S -0.05772 0.05772 0.05772 0.02245 -0.15795 22 2S -1.03641 1.03641 1.03641 -1.29283 0.03876 23 3PX 0.00360 0.00911 -0.00360 0.00205 -0.01493 24 3PY 0.00360 -0.00360 0.00911 0.00205 -0.01493 25 3PZ 0.00911 0.00360 0.00360 -0.00205 0.01381 26 4 H 1S 0.05772 0.05772 -0.05772 0.02245 0.15795 27 2S 1.03641 1.03641 -1.03641 -1.29283 -0.03876 28 3PX -0.00360 0.00911 0.00360 0.00205 0.01493 29 3PY 0.00360 0.00360 0.00911 -0.00205 -0.01493 30 3PZ 0.00911 -0.00360 0.00360 0.00205 0.01381 31 5 H 1S 0.05772 -0.05772 0.05772 0.02245 0.15795 32 2S 1.03641 -1.03641 1.03641 -1.29283 -0.03876 33 3PX 0.00360 0.00911 0.00360 -0.00205 -0.01493 34 3PY -0.00360 0.00360 0.00911 0.00205 0.01493 35 3PZ 0.00911 0.00360 -0.00360 0.00205 0.01381 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.67306 0.67306 0.96294 1.14569 1.14569 1 1 B 1S 0.00000 0.00000 -0.13655 0.00000 0.00000 2 2S 0.00000 0.00000 -1.72458 0.00000 0.00000 3 2PX -1.03257 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -1.03257 0.00000 0.00000 -0.60070 5 2PZ 0.00000 0.00000 0.00000 -0.60070 0.00000 6 3S 0.00000 0.00000 4.79137 0.00000 0.00000 7 3PX 1.16021 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.16021 0.00000 0.00000 1.23326 9 3PZ 0.00000 0.00000 0.00000 1.23326 0.00000 10 4XX 0.00000 0.00000 -0.08569 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.08569 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.08569 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.37944 0.00000 14 4XZ 0.00000 -0.04207 0.00000 0.00000 0.37944 15 4YZ -0.04207 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.15795 -0.15795 -0.36019 0.53249 0.53249 17 2S 0.03876 0.03876 -0.91199 -1.02662 -1.02662 18 3PX 0.01381 0.01493 -0.00479 0.03540 0.03540 19 3PY 0.01493 0.01381 -0.00479 0.03540 -0.00517 20 3PZ 0.01493 0.01493 -0.00479 -0.00517 0.03540 21 3 H 1S 0.15795 0.15795 -0.36019 0.53249 -0.53249 22 2S -0.03876 -0.03876 -0.91199 -1.02662 1.02662 23 3PX 0.01381 0.01493 0.00479 -0.03540 0.03540 24 3PY 0.01493 0.01381 0.00479 -0.03540 -0.00517 25 3PZ -0.01493 -0.01493 -0.00479 -0.00517 -0.03540 26 4 H 1S 0.15795 -0.15795 -0.36019 -0.53249 0.53249 27 2S -0.03876 0.03876 -0.91199 1.02662 -1.02662 28 3PX 0.01381 -0.01493 0.00479 0.03540 -0.03540 29 3PY -0.01493 0.01381 -0.00479 -0.03540 -0.00517 30 3PZ 0.01493 -0.01493 0.00479 -0.00517 -0.03540 31 5 H 1S -0.15795 0.15795 -0.36019 -0.53249 -0.53249 32 2S 0.03876 -0.03876 -0.91199 1.02662 1.02662 33 3PX 0.01381 -0.01493 -0.00479 -0.03540 -0.03540 34 3PY -0.01493 0.01381 0.00479 0.03540 -0.00517 35 3PZ -0.01493 0.01493 0.00479 -0.00517 0.03540 16 17 18 19 20 (T2)--V (A1)--V (E)--V (E)--V (T2)--V Eigenvalues -- 1.14569 1.23923 1.44136 1.44136 1.99006 1 1 B 1S 0.00000 0.04087 0.00000 0.00000 0.00000 2 2S 0.00000 -1.82736 0.00000 0.00000 0.00000 3 2PX -0.60070 0.00000 0.00000 0.00000 0.07596 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 4.45815 0.00000 0.00000 0.00000 7 3PX 1.23326 0.00000 0.00000 0.00000 0.30528 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.02634 0.72616 -0.38832 0.00000 11 4YY 0.00000 0.02634 -0.02679 0.82303 0.00000 12 4ZZ 0.00000 0.02634 -0.69937 -0.43471 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.37944 0.00000 0.00000 0.00000 0.85381 16 2 H 1S 0.53249 0.55047 0.00000 0.00000 -0.43399 17 2S -1.02662 -1.39125 0.00000 0.00000 0.13467 18 3PX -0.00517 0.03147 0.11651 -0.06230 -0.17407 19 3PY 0.03540 0.03147 -0.00430 0.13205 -0.02555 20 3PZ 0.03540 0.03147 -0.11221 -0.06975 -0.02555 21 3 H 1S -0.53249 0.55047 0.00000 0.00000 0.43399 22 2S 1.02662 -1.39125 0.00000 0.00000 -0.13467 23 3PX -0.00517 -0.03147 -0.11651 0.06230 -0.17407 24 3PY 0.03540 -0.03147 0.00430 -0.13205 -0.02555 25 3PZ -0.03540 0.03147 -0.11221 -0.06975 0.02555 26 4 H 1S -0.53249 0.55047 0.00000 0.00000 0.43399 27 2S 1.02662 -1.39125 0.00000 0.00000 -0.13467 28 3PX -0.00517 -0.03147 -0.11651 0.06230 -0.17407 29 3PY -0.03540 0.03147 -0.00430 0.13205 0.02555 30 3PZ 0.03540 -0.03147 0.11221 0.06975 -0.02555 31 5 H 1S 0.53249 0.55047 0.00000 0.00000 -0.43399 32 2S -1.02662 -1.39125 0.00000 0.00000 0.13467 33 3PX -0.00517 0.03147 0.11651 -0.06230 -0.17407 34 3PY -0.03540 -0.03147 0.00430 -0.13205 0.02555 35 3PZ -0.03540 -0.03147 0.11221 0.06975 0.02555 21 22 23 24 25 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.99006 1.99006 2.31822 2.31822 2.31822 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.07596 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.07596 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.30528 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.30528 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.85381 0.00000 0.00000 0.00000 14 4XZ 0.85381 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.43399 -0.43399 0.00000 0.00000 0.00000 17 2S 0.13467 0.13467 0.00000 0.00000 0.00000 18 3PX -0.02555 -0.02555 0.00000 0.35407 0.35407 19 3PY -0.17407 -0.02555 0.35407 0.00000 -0.35407 20 3PZ -0.02555 -0.17407 -0.35407 -0.35407 0.00000 21 3 H 1S 0.43399 -0.43399 0.00000 0.00000 0.00000 22 2S -0.13467 0.13467 0.00000 0.00000 0.00000 23 3PX -0.02555 0.02555 0.00000 0.35407 -0.35407 24 3PY -0.17407 0.02555 0.35407 0.00000 0.35407 25 3PZ 0.02555 -0.17407 0.35407 0.35407 0.00000 26 4 H 1S -0.43399 0.43399 0.00000 0.00000 0.00000 27 2S 0.13467 -0.13467 0.00000 0.00000 0.00000 28 3PX 0.02555 -0.02555 0.00000 -0.35407 0.35407 29 3PY -0.17407 0.02555 -0.35407 0.00000 0.35407 30 3PZ 0.02555 -0.17407 -0.35407 0.35407 0.00000 31 5 H 1S 0.43399 0.43399 0.00000 0.00000 0.00000 32 2S -0.13467 -0.13467 0.00000 0.00000 0.00000 33 3PX 0.02555 0.02555 0.00000 -0.35407 -0.35407 34 3PY -0.17407 -0.02555 -0.35407 0.00000 -0.35407 35 3PZ -0.02555 -0.17407 0.35407 -0.35407 0.00000 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.72141 2.72141 2.72141 2.91649 2.91649 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.11288 0.00000 0.00000 4 2PY 0.11288 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.11288 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.48558 0.00000 0.00000 8 3PY 0.48558 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.48558 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.51269 -0.50703 11 4YY 0.00000 0.00000 0.00000 -0.18275 0.69752 12 4ZZ 0.00000 0.00000 0.00000 0.69544 -0.19049 13 4XY 0.00000 -0.39879 0.00000 0.00000 0.00000 14 4XZ -0.39879 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.39879 0.00000 0.00000 16 2 H 1S 0.07811 0.07811 0.07811 0.00000 0.00000 17 2S -0.24834 -0.24834 -0.24834 0.00000 0.00000 18 3PX 0.24059 0.24059 -0.40518 0.30314 0.29979 19 3PY -0.40518 0.24059 0.24059 0.10806 -0.41242 20 3PZ 0.24059 -0.40518 0.24059 -0.41119 0.11263 21 3 H 1S -0.07811 0.07811 -0.07811 0.00000 0.00000 22 2S 0.24834 -0.24834 0.24834 0.00000 0.00000 23 3PX 0.24059 -0.24059 -0.40518 -0.30314 -0.29979 24 3PY -0.40518 -0.24059 0.24059 -0.10806 0.41242 25 3PZ -0.24059 -0.40518 -0.24059 -0.41119 0.11263 26 4 H 1S 0.07811 -0.07811 -0.07811 0.00000 0.00000 27 2S -0.24834 0.24834 0.24834 0.00000 0.00000 28 3PX -0.24059 0.24059 -0.40518 -0.30314 -0.29979 29 3PY -0.40518 -0.24059 -0.24059 0.10806 -0.41242 30 3PZ -0.24059 -0.40518 0.24059 0.41119 -0.11263 31 5 H 1S -0.07811 -0.07811 0.07811 0.00000 0.00000 32 2S 0.24834 0.24834 -0.24834 0.00000 0.00000 33 3PX -0.24059 -0.24059 -0.40518 0.30314 0.29979 34 3PY -0.40518 0.24059 -0.24059 -0.10806 0.41242 35 3PZ 0.24059 -0.40518 -0.24059 0.41119 -0.11263 31 32 33 34 35 (A1)--V (T2)--V (T2)--V (T2)--V (A1)--V Eigenvalues -- 3.13929 3.42522 3.42522 3.42522 3.89133 1 1 B 1S -0.14173 0.00000 0.00000 0.00000 -0.47654 2 2S 0.94427 0.00000 0.00000 0.00000 3.98749 3 2PX 0.00000 0.83948 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.83948 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.83948 0.00000 6 3S 1.06462 0.00000 0.00000 0.00000 1.40515 7 3PX 0.00000 0.32122 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.32122 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.32122 0.00000 10 4XX -0.11702 0.00000 0.00000 0.00000 -2.24532 11 4YY -0.11702 0.00000 0.00000 0.00000 -2.24532 12 4ZZ -0.11702 0.00000 0.00000 0.00000 -2.24532 13 4XY 0.00000 0.00000 0.00000 0.99502 0.00000 14 4XZ 0.00000 0.00000 0.99502 0.00000 0.00000 15 4YZ 0.00000 0.99502 0.00000 0.00000 0.00000 16 2 H 1S -0.11030 -0.32883 -0.32883 -0.32883 0.21704 17 2S -0.42645 -0.30907 -0.30907 -0.30907 -0.32233 18 3PX 0.34526 0.39788 0.37829 0.37829 -0.14093 19 3PY 0.34526 0.37829 0.39788 0.37829 -0.14093 20 3PZ 0.34526 0.37829 0.37829 0.39788 -0.14093 21 3 H 1S -0.11030 0.32883 0.32883 -0.32883 0.21704 22 2S -0.42645 0.30907 0.30907 -0.30907 -0.32233 23 3PX -0.34526 0.39788 0.37829 -0.37829 0.14093 24 3PY -0.34526 0.37829 0.39788 -0.37829 0.14093 25 3PZ 0.34526 -0.37829 -0.37829 0.39788 -0.14093 26 4 H 1S -0.11030 0.32883 -0.32883 0.32883 0.21704 27 2S -0.42645 0.30907 -0.30907 0.30907 -0.32233 28 3PX -0.34526 0.39788 -0.37829 0.37829 0.14093 29 3PY 0.34526 -0.37829 0.39788 -0.37829 -0.14093 30 3PZ -0.34526 0.37829 -0.37829 0.39788 0.14093 31 5 H 1S -0.11030 -0.32883 0.32883 0.32883 0.21704 32 2S -0.42645 -0.30907 0.30907 0.30907 -0.32233 33 3PX 0.34526 0.39788 -0.37829 -0.37829 -0.14093 34 3PY -0.34526 -0.37829 0.39788 0.37829 0.14093 35 3PZ -0.34526 -0.37829 0.37829 0.39788 0.14093 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.04132 2 2S 0.00475 0.16798 3 2PX 0.00000 0.00000 0.22147 4 2PY 0.00000 0.00000 0.00000 0.22147 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.22147 6 3S -0.11605 0.09503 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09579 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09579 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09579 10 4XX -0.01824 -0.00070 0.00000 0.00000 0.00000 11 4YY -0.01824 -0.00070 0.00000 0.00000 0.00000 12 4ZZ -0.01824 -0.00070 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.01614 14 4XZ 0.00000 0.00000 0.00000 0.01614 0.00000 15 4YZ 0.00000 0.00000 0.01614 0.00000 0.00000 16 2 H 1S -0.05306 0.07886 0.10858 0.10858 0.10858 17 2S -0.04313 0.08184 0.15464 0.15464 0.15464 18 3PX 0.00180 -0.00303 0.00133 -0.00238 -0.00238 19 3PY 0.00180 -0.00303 -0.00238 0.00133 -0.00238 20 3PZ 0.00180 -0.00303 -0.00238 -0.00238 0.00133 21 3 H 1S -0.05306 0.07886 -0.10858 -0.10858 0.10858 22 2S -0.04313 0.08184 -0.15464 -0.15464 0.15464 23 3PX -0.00180 0.00303 0.00133 -0.00238 0.00238 24 3PY -0.00180 0.00303 -0.00238 0.00133 0.00238 25 3PZ 0.00180 -0.00303 0.00238 0.00238 0.00133 26 4 H 1S -0.05306 0.07886 -0.10858 0.10858 -0.10858 27 2S -0.04313 0.08184 -0.15464 0.15464 -0.15464 28 3PX -0.00180 0.00303 0.00133 0.00238 -0.00238 29 3PY 0.00180 -0.00303 0.00238 0.00133 0.00238 30 3PZ -0.00180 0.00303 -0.00238 0.00238 0.00133 31 5 H 1S -0.05306 0.07886 0.10858 -0.10858 -0.10858 32 2S -0.04313 0.08184 0.15464 -0.15464 -0.15464 33 3PX 0.00180 -0.00303 0.00133 0.00238 0.00238 34 3PY -0.00180 0.00303 0.00238 0.00133 -0.00238 35 3PZ -0.00180 0.00303 0.00238 -0.00238 0.00133 6 7 8 9 10 6 3S 0.06066 7 3PX 0.00000 0.04143 8 3PY 0.00000 0.00000 0.04143 9 3PZ 0.00000 0.00000 0.00000 0.04143 10 4XX 0.00066 0.00000 0.00000 0.00000 0.00017 11 4YY 0.00066 0.00000 0.00000 0.00000 0.00017 12 4ZZ 0.00066 0.00000 0.00000 0.00000 0.00017 13 4XY 0.00000 0.00000 0.00000 0.00698 0.00000 14 4XZ 0.00000 0.00000 0.00698 0.00000 0.00000 15 4YZ 0.00000 0.00698 0.00000 0.00000 0.00000 16 2 H 1S 0.04783 0.04696 0.04696 0.04696 0.00017 17 2S 0.04894 0.06689 0.06689 0.06689 0.00007 18 3PX -0.00182 0.00058 -0.00103 -0.00103 0.00000 19 3PY -0.00182 -0.00103 0.00058 -0.00103 0.00000 20 3PZ -0.00182 -0.00103 -0.00103 0.00058 0.00000 21 3 H 1S 0.04783 -0.04696 -0.04696 0.04696 0.00017 22 2S 0.04894 -0.06689 -0.06689 0.06689 0.00007 23 3PX 0.00182 0.00058 -0.00103 0.00103 0.00000 24 3PY 0.00182 -0.00103 0.00058 0.00103 0.00000 25 3PZ -0.00182 0.00103 0.00103 0.00058 0.00000 26 4 H 1S 0.04783 -0.04696 0.04696 -0.04696 0.00017 27 2S 0.04894 -0.06689 0.06689 -0.06689 0.00007 28 3PX 0.00182 0.00058 0.00103 -0.00103 0.00000 29 3PY -0.00182 0.00103 0.00058 0.00103 0.00000 30 3PZ 0.00182 -0.00103 0.00103 0.00058 0.00000 31 5 H 1S 0.04783 0.04696 -0.04696 -0.04696 0.00017 32 2S 0.04894 0.06689 -0.06689 -0.06689 0.00007 33 3PX -0.00182 0.00058 0.00103 0.00103 0.00000 34 3PY 0.00182 0.00103 0.00058 -0.00103 0.00000 35 3PZ 0.00182 0.00103 -0.00103 0.00058 0.00000 11 12 13 14 15 11 4YY 0.00017 12 4ZZ 0.00017 0.00017 13 4XY 0.00000 0.00000 0.00118 14 4XZ 0.00000 0.00000 0.00000 0.00118 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 16 2 H 1S 0.00017 0.00017 0.00791 0.00791 0.00791 17 2S 0.00007 0.00007 0.01127 0.01127 0.01127 18 3PX 0.00000 0.00000 -0.00017 -0.00017 0.00010 19 3PY 0.00000 0.00000 -0.00017 0.00010 -0.00017 20 3PZ 0.00000 0.00000 0.00010 -0.00017 -0.00017 21 3 H 1S 0.00017 0.00017 0.00791 -0.00791 -0.00791 22 2S 0.00007 0.00007 0.01127 -0.01127 -0.01127 23 3PX 0.00000 0.00000 0.00017 -0.00017 0.00010 24 3PY 0.00000 0.00000 0.00017 0.00010 -0.00017 25 3PZ 0.00000 0.00000 0.00010 0.00017 0.00017 26 4 H 1S 0.00017 0.00017 -0.00791 0.00791 -0.00791 27 2S 0.00007 0.00007 -0.01127 0.01127 -0.01127 28 3PX 0.00000 0.00000 -0.00017 0.00017 0.00010 29 3PY 0.00000 0.00000 0.00017 0.00010 0.00017 30 3PZ 0.00000 0.00000 0.00010 0.00017 -0.00017 31 5 H 1S 0.00017 0.00017 -0.00791 -0.00791 0.00791 32 2S 0.00007 0.00007 -0.01127 -0.01127 0.01127 33 3PX 0.00000 0.00000 0.00017 0.00017 0.00010 34 3PY 0.00000 0.00000 -0.00017 0.00010 0.00017 35 3PZ 0.00000 0.00000 0.00010 -0.00017 0.00017 16 17 18 19 20 16 2 H 1S 0.19822 17 2S 0.26710 0.36482 18 3PX -0.00315 -0.00391 0.00012 19 3PY -0.00315 -0.00391 0.00005 0.00012 20 3PZ -0.00315 -0.00391 0.00005 0.00005 0.00012 21 3 H 1S -0.01471 -0.03616 -0.00213 -0.00213 0.00151 22 2S -0.03616 -0.06710 -0.00245 -0.00245 0.00273 23 3PX 0.00213 0.00245 -0.00005 -0.00011 -0.00003 24 3PY 0.00213 0.00245 -0.00011 -0.00005 -0.00003 25 3PZ 0.00151 0.00273 0.00003 0.00003 0.00001 26 4 H 1S -0.01471 -0.03616 -0.00213 0.00151 -0.00213 27 2S -0.03616 -0.06710 -0.00245 0.00273 -0.00245 28 3PX 0.00213 0.00245 -0.00005 -0.00003 -0.00011 29 3PY 0.00151 0.00273 0.00003 0.00001 0.00003 30 3PZ 0.00213 0.00245 -0.00011 -0.00003 -0.00005 31 5 H 1S -0.01471 -0.03616 0.00151 -0.00213 -0.00213 32 2S -0.03616 -0.06710 0.00273 -0.00245 -0.00245 33 3PX 0.00151 0.00273 0.00001 0.00003 0.00003 34 3PY 0.00213 0.00245 -0.00003 -0.00005 -0.00011 35 3PZ 0.00213 0.00245 -0.00003 -0.00011 -0.00005 21 22 23 24 25 21 3 H 1S 0.19822 22 2S 0.26710 0.36482 23 3PX 0.00315 0.00391 0.00012 24 3PY 0.00315 0.00391 0.00005 0.00012 25 3PZ -0.00315 -0.00391 -0.00005 -0.00005 0.00012 26 4 H 1S -0.01471 -0.03616 -0.00151 0.00213 -0.00213 27 2S -0.03616 -0.06710 -0.00273 0.00245 -0.00245 28 3PX -0.00151 -0.00273 0.00001 0.00003 -0.00003 29 3PY -0.00213 -0.00245 -0.00003 -0.00005 0.00011 30 3PZ 0.00213 0.00245 0.00003 0.00011 -0.00005 31 5 H 1S -0.01471 -0.03616 0.00213 -0.00151 -0.00213 32 2S -0.03616 -0.06710 0.00245 -0.00273 -0.00245 33 3PX -0.00213 -0.00245 -0.00005 -0.00003 0.00011 34 3PY -0.00151 -0.00273 0.00003 0.00001 -0.00003 35 3PZ 0.00213 0.00245 0.00011 0.00003 -0.00005 26 27 28 29 30 26 4 H 1S 0.19822 27 2S 0.26710 0.36482 28 3PX 0.00315 0.00391 0.00012 29 3PY -0.00315 -0.00391 -0.00005 0.00012 30 3PZ 0.00315 0.00391 0.00005 -0.00005 0.00012 31 5 H 1S -0.01471 -0.03616 0.00213 -0.00213 -0.00151 32 2S -0.03616 -0.06710 0.00245 -0.00245 -0.00273 33 3PX -0.00213 -0.00245 -0.00005 0.00011 -0.00003 34 3PY 0.00213 0.00245 0.00011 -0.00005 0.00003 35 3PZ -0.00151 -0.00273 0.00003 -0.00003 0.00001 31 32 33 34 35 31 5 H 1S 0.19822 32 2S 0.26710 0.36482 33 3PX -0.00315 -0.00391 0.00012 34 3PY 0.00315 0.00391 -0.00005 0.00012 35 3PZ 0.00315 0.00391 -0.00005 0.00005 0.00012 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.04132 2 2S 0.00106 0.16798 3 2PX 0.00000 0.00000 0.22147 4 2PY 0.00000 0.00000 0.00000 0.22147 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.22147 6 3S -0.02306 0.08056 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.05974 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05974 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.05974 10 4XX -0.00166 -0.00050 0.00000 0.00000 0.00000 11 4YY -0.00166 -0.00050 0.00000 0.00000 0.00000 12 4ZZ -0.00166 -0.00050 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00127 0.02018 0.02354 0.02354 0.02354 17 2S -0.00436 0.04116 0.03210 0.03210 0.03210 18 3PX -0.00003 0.00040 -0.00002 0.00034 0.00034 19 3PY -0.00003 0.00040 0.00034 -0.00002 0.00034 20 3PZ -0.00003 0.00040 0.00034 0.00034 -0.00002 21 3 H 1S -0.00127 0.02018 0.02354 0.02354 0.02354 22 2S -0.00436 0.04116 0.03210 0.03210 0.03210 23 3PX -0.00003 0.00040 -0.00002 0.00034 0.00034 24 3PY -0.00003 0.00040 0.00034 -0.00002 0.00034 25 3PZ -0.00003 0.00040 0.00034 0.00034 -0.00002 26 4 H 1S -0.00127 0.02018 0.02354 0.02354 0.02354 27 2S -0.00436 0.04116 0.03210 0.03210 0.03210 28 3PX -0.00003 0.00040 -0.00002 0.00034 0.00034 29 3PY -0.00003 0.00040 0.00034 -0.00002 0.00034 30 3PZ -0.00003 0.00040 0.00034 0.00034 -0.00002 31 5 H 1S -0.00127 0.02018 0.02354 0.02354 0.02354 32 2S -0.00436 0.04116 0.03210 0.03210 0.03210 33 3PX -0.00003 0.00040 -0.00002 0.00034 0.00034 34 3PY -0.00003 0.00040 0.00034 -0.00002 0.00034 35 3PZ -0.00003 0.00040 0.00034 0.00034 -0.00002 6 7 8 9 10 6 3S 0.06066 7 3PX 0.00000 0.04143 8 3PY 0.00000 0.00000 0.04143 9 3PZ 0.00000 0.00000 0.00000 0.04143 10 4XX 0.00042 0.00000 0.00000 0.00000 0.00017 11 4YY 0.00042 0.00000 0.00000 0.00000 0.00006 12 4ZZ 0.00042 0.00000 0.00000 0.00000 0.00006 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01549 0.01240 0.01240 0.01240 0.00003 17 2S 0.03280 0.02417 0.02417 0.02417 0.00002 18 3PX 0.00014 0.00005 0.00007 0.00007 0.00000 19 3PY 0.00014 0.00007 0.00005 0.00007 0.00000 20 3PZ 0.00014 0.00007 0.00007 0.00005 0.00000 21 3 H 1S 0.01549 0.01240 0.01240 0.01240 0.00003 22 2S 0.03280 0.02417 0.02417 0.02417 0.00002 23 3PX 0.00014 0.00005 0.00007 0.00007 0.00000 24 3PY 0.00014 0.00007 0.00005 0.00007 0.00000 25 3PZ 0.00014 0.00007 0.00007 0.00005 0.00000 26 4 H 1S 0.01549 0.01240 0.01240 0.01240 0.00003 27 2S 0.03280 0.02417 0.02417 0.02417 0.00002 28 3PX 0.00014 0.00005 0.00007 0.00007 0.00000 29 3PY 0.00014 0.00007 0.00005 0.00007 0.00000 30 3PZ 0.00014 0.00007 0.00007 0.00005 0.00000 31 5 H 1S 0.01549 0.01240 0.01240 0.01240 0.00003 32 2S 0.03280 0.02417 0.02417 0.02417 0.00002 33 3PX 0.00014 0.00005 0.00007 0.00007 0.00000 34 3PY 0.00014 0.00007 0.00005 0.00007 0.00000 35 3PZ 0.00014 0.00007 0.00007 0.00005 0.00000 11 12 13 14 15 11 4YY 0.00017 12 4ZZ 0.00006 0.00017 13 4XY 0.00000 0.00000 0.00118 14 4XZ 0.00000 0.00000 0.00000 0.00118 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 16 2 H 1S 0.00003 0.00003 0.00163 0.00163 0.00163 17 2S 0.00002 0.00002 0.00082 0.00082 0.00082 18 3PX 0.00000 0.00000 0.00001 0.00001 -0.00002 19 3PY 0.00000 0.00000 0.00001 -0.00002 0.00001 20 3PZ 0.00000 0.00000 -0.00002 0.00001 0.00001 21 3 H 1S 0.00003 0.00003 0.00163 0.00163 0.00163 22 2S 0.00002 0.00002 0.00082 0.00082 0.00082 23 3PX 0.00000 0.00000 0.00001 0.00001 -0.00002 24 3PY 0.00000 0.00000 0.00001 -0.00002 0.00001 25 3PZ 0.00000 0.00000 -0.00002 0.00001 0.00001 26 4 H 1S 0.00003 0.00003 0.00163 0.00163 0.00163 27 2S 0.00002 0.00002 0.00082 0.00082 0.00082 28 3PX 0.00000 0.00000 0.00001 0.00001 -0.00002 29 3PY 0.00000 0.00000 0.00001 -0.00002 0.00001 30 3PZ 0.00000 0.00000 -0.00002 0.00001 0.00001 31 5 H 1S 0.00003 0.00003 0.00163 0.00163 0.00163 32 2S 0.00002 0.00002 0.00082 0.00082 0.00082 33 3PX 0.00000 0.00000 0.00001 0.00001 -0.00002 34 3PY 0.00000 0.00000 0.00001 -0.00002 0.00001 35 3PZ 0.00000 0.00000 -0.00002 0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.19822 17 2S 0.17583 0.36482 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 3 H 1S -0.00009 -0.00350 0.00001 0.00001 0.00000 22 2S -0.00350 -0.02063 0.00012 0.00012 0.00000 23 3PX 0.00001 0.00012 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00009 -0.00350 0.00001 0.00000 0.00001 27 2S -0.00350 -0.02063 0.00012 0.00000 0.00012 28 3PX 0.00001 0.00012 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00001 0.00012 0.00000 0.00000 0.00000 31 5 H 1S -0.00009 -0.00350 0.00000 0.00001 0.00001 32 2S -0.00350 -0.02063 0.00000 0.00012 0.00012 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 35 3PZ 0.00001 0.00012 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.19822 22 2S 0.17583 0.36482 23 3PX 0.00000 0.00000 0.00012 24 3PY 0.00000 0.00000 0.00000 0.00012 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 26 4 H 1S -0.00009 -0.00350 0.00000 0.00001 0.00001 27 2S -0.00350 -0.02063 0.00000 0.00012 0.00012 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 30 3PZ 0.00001 0.00012 0.00000 0.00000 0.00000 31 5 H 1S -0.00009 -0.00350 0.00001 0.00000 0.00001 32 2S -0.00350 -0.02063 0.00012 0.00000 0.00012 33 3PX 0.00001 0.00012 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00001 0.00012 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.19822 27 2S 0.17583 0.36482 28 3PX 0.00000 0.00000 0.00012 29 3PY 0.00000 0.00000 0.00000 0.00012 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 31 5 H 1S -0.00009 -0.00350 0.00001 0.00001 0.00000 32 2S -0.00350 -0.02063 0.00012 0.00012 0.00000 33 3PX 0.00001 0.00012 0.00000 0.00000 0.00000 34 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.19822 32 2S 0.17583 0.36482 33 3PX 0.00000 0.00000 0.00012 34 3PY 0.00000 0.00000 0.00000 0.00012 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 Gross orbital populations: 1 1 1 B 1S 1.99148 2 2S 0.49830 3 2PX 0.50641 4 2PY 0.50641 5 2PZ 0.50641 6 3S 0.31422 7 3PX 0.24820 8 3PY 0.24820 9 3PZ 0.24820 10 4XX -0.00123 11 4YY -0.00123 12 4ZZ -0.00123 13 4XY 0.01096 14 4XZ 0.01096 15 4YZ 0.01096 16 2 H 1S 0.51057 17 2S 0.70995 18 3PX 0.00174 19 3PY 0.00174 20 3PZ 0.00174 21 3 H 1S 0.51057 22 2S 0.70995 23 3PX 0.00174 24 3PY 0.00174 25 3PZ 0.00174 26 4 H 1S 0.51057 27 2S 0.70995 28 3PX 0.00174 29 3PY 0.00174 30 3PZ 0.00174 31 5 H 1S 0.51057 32 2S 0.70995 33 3PX 0.00174 34 3PY 0.00174 35 3PZ 0.00174 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.528101 0.392229 0.392229 0.392229 0.392229 2 H 0.392229 0.915047 -0.027177 -0.027177 -0.027177 3 H 0.392229 -0.027177 0.915047 -0.027177 -0.027177 4 H 0.392229 -0.027177 -0.027177 0.915047 -0.027177 5 H 0.392229 -0.027177 -0.027177 -0.027177 0.915047 Mulliken charges: 1 1 B -0.097018 2 H -0.225746 3 H -0.225746 4 H -0.225746 5 H -0.225746 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 APT charges: 1 1 B 0.299417 2 H -0.324854 3 H -0.324854 4 H -0.324854 5 H -0.324854 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 52.9849 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= -13.9179 YY= -13.9179 ZZ= -13.9179 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= -1.4984 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.5184 YYYY= -32.5184 ZZZZ= -32.5184 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.2668 XXZZ= -11.2668 YYZZ= -11.2668 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.010801920341D+01 E-N=-8.486134371657D+01 KE= 2.699891569152D+01 Symmetry A KE= 2.317775676884D+01 Symmetry B1 KE= 1.273719640890D+00 Symmetry B2 KE= 1.273719640890D+00 Symmetry B3 KE= 1.273719640890D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -6.421309 10.801059 2 (A1)--O -0.225865 0.787819 3 (T2)--O -0.031835 0.636860 4 (T2)--O -0.031835 0.636860 5 (T2)--O -0.031835 0.636860 6 (T2)--V 0.416152 0.587043 7 (T2)--V 0.416152 0.587043 8 (T2)--V 0.416152 0.587043 9 (A1)--V 0.435982 1.009210 10 (T2)--V 0.673062 1.393898 11 (T2)--V 0.673062 1.393898 12 (T2)--V 0.673062 1.393898 13 (A1)--V 0.962944 1.314189 14 (T2)--V 1.145693 2.055222 15 (T2)--V 1.145693 2.055222 16 (T2)--V 1.145693 2.055222 17 (A1)--V 1.239233 2.429698 18 (E)--V 1.441365 1.941690 19 (E)--V 1.441365 1.941690 20 (T2)--V 1.990058 2.701506 21 (T2)--V 1.990058 2.701506 22 (T2)--V 1.990058 2.701506 23 (T1)--V 2.318221 2.772890 24 (T1)--V 2.318221 2.772890 25 (T1)--V 2.318221 2.772890 26 (T2)--V 2.721408 3.204997 27 (T2)--V 2.721408 3.204997 28 (T2)--V 2.721408 3.204997 29 (E)--V 2.916492 3.426830 30 (E)--V 2.916492 3.426830 31 (A1)--V 3.139287 4.080048 32 (T2)--V 3.425217 4.337618 33 (T2)--V 3.425217 4.337618 34 (T2)--V 3.425217 4.337618 35 (A1)--V 3.891332 7.669914 Total kinetic energy from orbitals= 2.699891569152D+01 Exact polarizability: 20.026 0.000 20.026 0.000 0.000 20.026 Approx polarizability: 24.573 0.000 24.573 0.000 0.000 24.573 ******************************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: bh4 optimisation Storage needed: 3899 in NPA, 5045 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99968 -6.33129 2 B 1 S Val( 2S) 0.86822 0.27248 3 B 1 S Ryd( 3S) 0.00000 0.99125 4 B 1 S Ryd( 4S) 0.00000 3.83388 5 B 1 px Val( 2p) 0.91473 0.31946 6 B 1 px Ryd( 3p) 0.00000 0.66958 7 B 1 py Val( 2p) 0.91473 0.31946 8 B 1 py Ryd( 3p) 0.00000 0.66958 9 B 1 pz Val( 2p) 0.91473 0.31946 10 B 1 pz Ryd( 3p) 0.00000 0.66958 11 B 1 dxy Ryd( 3d) 0.00087 2.27388 12 B 1 dxz Ryd( 3d) 0.00087 2.27388 13 B 1 dyz Ryd( 3d) 0.00087 2.27388 14 B 1 dx2y2 Ryd( 3d) 0.00000 1.79011 15 B 1 dz2 Ryd( 3d) 0.00000 1.79011 16 H 2 S Val( 1S) 1.09589 0.23441 17 H 2 S Ryd( 2S) 0.00012 1.02890 18 H 2 px Ryd( 2p) 0.00011 2.71022 19 H 2 py Ryd( 2p) 0.00011 2.71022 20 H 2 pz Ryd( 2p) 0.00011 2.71022 21 H 3 S Val( 1S) 1.09589 0.23441 22 H 3 S Ryd( 2S) 0.00012 1.02890 23 H 3 px Ryd( 2p) 0.00011 2.71022 24 H 3 py Ryd( 2p) 0.00011 2.71022 25 H 3 pz Ryd( 2p) 0.00011 2.71022 26 H 4 S Val( 1S) 1.09589 0.23441 27 H 4 S Ryd( 2S) 0.00012 1.02890 28 H 4 px Ryd( 2p) 0.00011 2.71022 29 H 4 py Ryd( 2p) 0.00011 2.71022 30 H 4 pz Ryd( 2p) 0.00011 2.71022 31 H 5 S Val( 1S) 1.09589 0.23441 32 H 5 S Ryd( 2S) 0.00012 1.02890 33 H 5 px Ryd( 2p) 0.00011 2.71022 34 H 5 py Ryd( 2p) 0.00011 2.71022 35 H 5 pz Ryd( 2p) 0.00011 2.71022 WARNING: Population inversion found on atom B 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.61467 1.99968 3.61239 0.00260 5.61467 H 2 -0.09633 0.00000 1.09589 0.00044 1.09633 H 3 -0.09633 0.00000 1.09589 0.00044 1.09633 H 4 -0.09633 0.00000 1.09589 0.00044 1.09633 H 5 -0.09633 0.00000 1.09589 0.00044 1.09633 ======================================================================= * 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 ---------------------------------------------------------------------------- B 1 [core]2S( 0.87)2p( 2.74) H 2 1S( 1.10) H 3 1S( 1.10) H 4 1S( 1.10) H 5 1S( 1.10) 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) B 1 - H 2 ( 45.19%) 0.6722* B 1 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 ( 54.81%) 0.7403* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0088 -0.0088 -0.0088 2. (1.99968) BD ( 1) B 1 - H 3 ( 45.19%) 0.6722* B 1 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 ( 54.81%) 0.7403* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0088 0.0088 -0.0088 3. (1.99968) BD ( 1) B 1 - H 4 ( 45.19%) 0.6722* B 1 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 ( 54.81%) 0.7403* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0088 -0.0088 0.0088 4. (1.99968) BD ( 1) B 1 - H 5 ( 45.19%) 0.6722* B 1 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 ( 54.81%) 0.7403* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0088 0.0088 0.0088 5. (1.99968) CR ( 1) B 1 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. (0.00000) RY*( 1) B 1 s(100.00%) 7. (0.00000) RY*( 2) B 1 s(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00012) RY*( 1) H 2 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 -0.0495 -0.0495 -0.0495 17. (0.00003) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00003) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 4) H 2 s( 0.76%)p99.99( 99.24%) 20. (0.00012) RY*( 1) H 3 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 0.0495 0.0495 -0.0495 21. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00003) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 4) H 3 s( 0.76%)p99.99( 99.24%) 24. (0.00012) RY*( 1) H 4 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 0.0495 -0.0495 0.0495 25. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 4 s( 0.76%)p99.99( 99.24%) 28. (0.00012) RY*( 1) H 5 s( 99.27%)p 0.01( 0.73%) -0.0012 0.9963 -0.0495 0.0495 0.0495 29. (0.00003) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 30. (0.00003) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 5 s( 0.76%)p99.99( 99.24%) 32. (0.00021) BD*( 1) B 1 - H 2 ( 54.81%) 0.7403* B 1 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 ( 45.19%) -0.6722* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0088 -0.0088 -0.0088 33. (0.00021) BD*( 1) B 1 - H 3 ( 54.81%) 0.7403* B 1 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 ( 45.19%) -0.6722* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0088 0.0088 -0.0088 34. (0.00021) BD*( 1) B 1 - H 4 ( 54.81%) 0.7403* B 1 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 ( 45.19%) -0.6722* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 0.0088 -0.0088 0.0088 35. (0.00021) BD*( 1) B 1 - H 5 ( 54.81%) 0.7403* B 1 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 ( 45.19%) -0.6722* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0001 -0.0088 0.0088 0.0088 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) B 1 - H 2 1.99968 -0.10237 2. BD ( 1) B 1 - H 3 1.99968 -0.10237 3. BD ( 1) B 1 - H 4 1.99968 -0.10237 4. BD ( 1) B 1 - H 5 1.99968 -0.10237 5. CR ( 1) B 1 1.99968 -6.33121 6. RY*( 1) B 1 0.00000 0.99125 7. RY*( 2) B 1 0.00000 3.83388 8. RY*( 3) B 1 0.00000 0.66958 9. RY*( 4) B 1 0.00000 0.66958 10. RY*( 5) B 1 0.00000 0.66958 11. RY*( 6) B 1 0.00000 2.26725 12. RY*( 7) B 1 0.00000 2.26725 13. RY*( 8) B 1 0.00000 2.26725 14. RY*( 9) B 1 0.00000 1.79011 15. RY*( 10) B 1 0.00000 1.79011 16. RY*( 1) H 2 0.00012 1.05682 17. RY*( 2) H 2 0.00003 2.50287 18. RY*( 3) H 2 0.00003 2.50287 19. RY*( 4) H 2 0.00000 3.09543 20. RY*( 1) H 3 0.00012 1.05682 21. RY*( 2) H 3 0.00003 2.50287 22. RY*( 3) H 3 0.00003 2.50287 23. RY*( 4) H 3 0.00000 3.09543 24. RY*( 1) H 4 0.00012 1.05682 25. RY*( 2) H 4 0.00003 2.50287 26. RY*( 3) H 4 0.00003 2.50287 27. RY*( 4) H 4 0.00000 3.09543 28. RY*( 1) H 5 0.00012 1.05682 29. RY*( 2) H 5 0.00003 2.50287 30. RY*( 3) H 5 0.00003 2.50287 31. RY*( 4) H 5 0.00000 3.09543 32. BD*( 1) B 1 - H 2 0.00021 0.65103 33. BD*( 1) B 1 - H 3 0.00021 0.65103 34. BD*( 1) B 1 - H 4 0.00021 0.65103 35. BD*( 1) B 1 - H 5 0.00021 0.65103 ------------------------------- 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 --- -0.0005 -0.0005 0.0009 16.3989 16.3989 16.3989 Low frequencies --- 1121.9699 1121.9699 1121.9699 Diagonal vibrational polarizability: 3.5163898 3.5163898 3.5163898 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 -- 1121.9699 1121.9699 1121.9699 Red. masses -- 1.1931 1.1931 1.1931 Frc consts -- 0.8849 0.8849 0.8849 IR Inten -- 44.4141 44.4141 44.4141 Atom AN X Y Z X Y Z X Y Z 1 5 0.13 -0.03 -0.03 0.00 -0.10 0.10 0.04 0.09 0.09 2 1 -0.46 0.25 0.25 0.00 0.43 -0.43 0.19 -0.03 -0.02 3 1 -0.35 0.35 -0.09 -0.33 0.09 -0.10 -0.11 -0.33 -0.48 4 1 -0.35 -0.08 0.35 0.33 0.09 -0.10 -0.12 -0.48 -0.33 5 1 -0.25 -0.19 -0.19 0.00 0.43 -0.43 -0.43 -0.17 -0.16 4 5 6 E E T2 Frequencies -- 1238.6761 1238.6761 2283.8543 Red. masses -- 1.0078 1.0078 1.1053 Frc consts -- 0.9111 0.9111 3.3968 IR Inten -- 0.0000 0.0000 497.5219 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.07 2 1 0.00 -0.35 0.35 0.41 -0.20 -0.20 0.42 0.40 0.40 3 1 0.00 0.35 0.35 -0.41 0.20 -0.20 0.01 -0.01 -0.03 4 1 0.00 -0.35 -0.35 -0.41 -0.20 0.20 0.00 -0.02 -0.02 5 1 0.00 0.35 -0.35 0.41 0.20 0.20 -0.41 0.39 0.39 7 8 9 T2 T2 A1 Frequencies -- 2283.8543 2283.8543 2290.6565 Red. masses -- 1.1053 1.1053 1.0078 Frc consts -- 3.3968 3.3968 3.1157 IR Inten -- 497.5219 497.5219 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.07 0.07 0.10 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.02 0.02 -0.26 -0.29 -0.29 -0.29 -0.29 -0.29 3 1 0.42 0.40 -0.40 -0.27 -0.30 0.29 0.29 0.29 -0.29 4 1 -0.42 0.40 -0.40 -0.27 0.30 -0.30 0.29 -0.29 0.29 5 1 0.00 -0.02 0.02 -0.28 0.30 0.30 -0.29 0.29 0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 15.04061 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 14.74259 14.74259 14.74259 X 0.00000 0.60960 0.79271 Y 0.00000 0.79271 -0.60960 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 5.87508 5.87508 5.87508 Rotational constants (GHZ): 122.41687 122.41687 122.41687 Zero-point vibrational energy 89633.1 (Joules/Mol) 21.42282 (Kcal/Mol) Vibrational temperatures: 1614.26 1614.26 1614.26 1782.18 1782.18 (Kelvin) 3285.95 3285.95 3285.95 3295.74 Zero-point correction= 0.034139 (Hartree/Particle) Thermal correction to Energy= 0.037070 Thermal correction to Enthalpy= 0.038014 Thermal correction to Gibbs Free Energy= 0.016538 Sum of electronic and zero-point Energies= -27.215788 Sum of electronic and thermal Energies= -27.212857 Sum of electronic and thermal Enthalpies= -27.211913 Sum of electronic and thermal Free Energies= -27.233389 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.262 7.124 45.200 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.071 Rotational 0.889 2.981 10.885 Vibrational 21.484 1.163 0.243 Q Log10(Q) Ln(Q) Total Bot 0.247120D-07 -7.607092 -17.515977 Total V=0 0.124717D+09 8.095926 18.641559 Vib (Bot) 0.201850D-15 -15.694971 -36.139006 Vib (V=0) 0.101870D+01 0.008047 0.018530 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229273D+07 6.360353 14.645254 Rotational 0.533981D+02 1.727526 3.977775 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 -0.000011402 3 1 0.000000000 0.000010750 0.000003801 4 1 0.000009310 -0.000005375 0.000003801 5 1 -0.000009310 -0.000005375 0.000003801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011402 RMS 0.000005888 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011402 RMS 0.000006095 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 0.18484 R2 0.00509 0.18484 R3 0.00509 0.00509 0.18484 R4 0.00509 0.00509 0.00509 0.18484 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 0.03072 A3 -0.01847 0.06001 A4 -0.00107 0.01903 0.03072 A5 0.01903 -0.02851 -0.01847 0.06001 A6 -0.02340 -0.02151 -0.02340 -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 0.10650 0.10665 Eigenvalues --- 0.18112 0.18112 0.18149 0.20012 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.42D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34212 -0.00001 0.00000 -0.00006 -0.00006 2.34207 R2 2.34212 -0.00001 0.00000 -0.00006 -0.00006 2.34207 R3 2.34212 -0.00001 0.00000 -0.00006 -0.00006 2.34207 R4 2.34212 -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 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-1.299237D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2394 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2394 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2394 -DE/DX = 0.0 ! ! R4 R(1,5) 1.2394 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-033|Freq|RB3LYP|6-31G(d,p)|B1H4(1-)|XJG 18|21-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-31G(d,p) Freq||bh4 optimisation||-1,1|B,0.,-0.0000000011,0.000000 0011|H,0.0000000006,-0.0000000044,1.2393986545|H,-0.0000000035,-1.1685 162565,-0.4131328864|H,-1.0119647614,0.584258131,-0.4131328813|H,1.011 9647643,0.5842581254,-0.4131328823||Version=EM64W-G09RevD.01|State=1-A 1|HF=-27.249927|RMSD=6.282e-019|RMSF=5.888e-006|ZeroPoint=0.0341394|Th ermal=0.03707|Dipole=0.,0.,0.|DipoleDeriv=0.2994173,0.,0.,0.,0.2994173 ,0.,0.,0.,0.2994173,-0.1679591,0.,0.,0.,-0.1679591,0.,0.,0.,-0.6386447 ,-0.1679591,0.,0.,0.,-0.5863463,-0.1479222,0.,-0.1479222,-0.2202575,-0 .4817495,0.1811669,-0.1281044,0.1811669,-0.2725559,0.0739611,-0.128104 4,0.0739611,-0.2202575,-0.4817495,-0.1811669,0.1281044,-0.1811669,-0.2 725559,0.0739611,0.1281044,0.0739611,-0.2202575|Polar=20.0257141,0.,20 .0257141,0.,0.,20.0257141|PG=TD [O(B1),4C3(H1)]|NImag=0||0.30064109,0. ,0.30064109,0.,0.,0.30064109,-0.03127480,0.,0.,0.02951389,0.,-0.031274 80,0.,0.,0.02951389,0.,0.,-0.16293121,0.,0.,0.18483870,-0.03127480,0., 0.,0.00024958,0.,0.,0.02951389,0.,-0.14830272,-0.04137562,0.,0.0009243 6,-0.00282191,0.,0.16758039,0.,-0.04137562,-0.04590329,0.,-0.02044716, -0.00730250,0.,0.04881388,0.04677220,-0.11904574,0.05067458,-0.0358323 4,0.00075567,-0.00029219,-0.00244385,0.00075567,0.00220669,0.00109009, 0.13306376,0.05067458,-0.06053178,0.02068781,-0.00029219,0.00041828,0. 00141096,0.01659764,-0.01010102,0.00650445,-0.05978455,0.06403051,-0.0 3583234,0.02068781,-0.04590329,-0.01770776,0.01022358,-0.00730250,0.00 617807,-0.00230818,0.00321680,0.04227406,-0.02440694,0.04677220,-0.119 04574,-0.05067457,0.03583234,0.00075567,0.00029219,0.00244385,0.000755 67,-0.00220669,-0.00109009,-0.01552936,-0.00719548,0.00508797,0.133063 77,-0.05067457,-0.06053178,0.02068781,0.00029219,0.00041828,0.00141096 ,-0.01659764,-0.01010102,0.00650445,0.00719548,0.00618401,-0.00419627, 0.05978455,0.06403051,0.03583234,0.02068781,-0.04590329,0.01770776,0.0 1022358,-0.00730250,-0.00617807,-0.00230818,0.00321680,-0.00508797,-0. 00419627,0.00321680,-0.04227406,-0.02440694,0.04677220||0.,0.,0.,0.,0. ,0.00001140,0.,-0.00001075,-0.00000380,-0.00000931,0.00000537,-0.00000 380,0.00000931,0.00000537,-0.00000380|||@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 21:08:24 2019.