Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1576. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Feb-2014 ****************************************** %chk=H:\3rdyearinorganiccomp\CN_BH3_D3H_2_NBO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g pop=(nbo,full) geom=connectivity opt=tight scf=conver=9 int=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-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=6,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; ------------- BH3_D3h.2.nbo ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19232 0. H 1.03258 -0.59616 0. H -1.03258 -0.59616 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 estimate D2E/DX2 ! ! R2 R(1,3) 1.1923 estimate D2E/DX2 ! ! R3 R(1,4) 1.1923 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192321 0.000000 3 1 0 1.032580 -0.596160 0.000000 4 1 0 -1.032580 -0.596160 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192321 0.000000 3 H 1.192321 2.065160 0.000000 4 H 1.192321 2.065160 2.065160 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 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 0.000000 1.192321 0.000000 3 1 0 -1.032580 -0.596160 0.000000 4 1 0 1.032580 -0.596160 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1551523 235.1551523 117.5775761 Standard basis: 6-31G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 2 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260378443 Hartrees. NAtoms= 4 NActive= 4 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= 15 RedAO= T EigKep= 4.50D-02 NBF= 9 0 4 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 4 2 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') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=889738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -26.6059579649 A.U. after 9 cycles NFock= 9 Conv=0.24D-09 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.76573 -0.51548 -0.35311 -0.35311 Alpha virt. eigenvalues -- -0.06811 0.16686 0.17983 0.17983 0.38564 Alpha virt. eigenvalues -- 0.38564 0.44261 0.48768 0.95418 1.00990 Alpha virt. eigenvalues -- 1.00990 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.76573 -0.51548 -0.35311 -0.35311 -0.06811 1 1 B 1S 0.99478 -0.20053 0.00000 0.00000 0.00000 2 2S 0.03637 0.34955 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41650 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.41650 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.49014 6 3S -0.02293 0.27737 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12147 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12147 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61801 10 2 H 1S -0.00153 0.16470 0.00000 0.28696 0.00000 11 2S 0.00474 0.11041 0.00000 0.29285 0.00000 12 3 H 1S -0.00153 0.16470 -0.24851 -0.14348 0.00000 13 2S 0.00474 0.11041 -0.25362 -0.14643 0.00000 14 4 H 1S -0.00153 0.16470 0.24851 -0.14348 0.00000 15 2S 0.00474 0.11041 0.25362 -0.14643 0.00000 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16686 0.17983 0.17983 0.38564 0.38564 1 1 B 1S -0.16968 0.00000 0.00000 0.00000 0.00000 2 2S 0.28042 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.33206 0.00000 -1.01705 4 2PY 0.00000 -0.33206 0.00000 -1.01705 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.59189 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.87850 0.00000 1.41061 8 3PY 0.00000 -1.87850 0.00000 1.41061 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.08066 0.11577 0.00000 -0.22206 0.00000 11 2S -1.27226 1.96207 0.00000 -0.15299 0.00000 12 3 H 1S -0.08066 -0.05788 0.10026 0.11103 0.19231 13 2S -1.27226 -0.98104 1.69920 0.07649 0.13249 14 4 H 1S -0.08066 -0.05788 -0.10026 0.11103 -0.19231 15 2S -1.27226 -0.98104 -1.69920 0.07649 -0.13249 11 12 13 14 15 (A2")--V (A1')--V (A1')--V (E')--V (E')--V Eigenvalues -- 0.44261 0.48768 0.95418 1.00990 1.00990 1 1 B 1S 0.00000 -0.02447 0.06560 0.00000 0.00000 2 2S 0.00000 -1.72611 -1.32227 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.71441 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.71441 5 2PZ 1.18162 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.94612 3.01887 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.18436 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -1.18436 9 3PZ -1.12006 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29585 0.72185 0.00000 -1.12188 11 2S 0.00000 -0.43615 -1.32078 0.00000 1.73889 12 3 H 1S 0.00000 -0.29585 0.72185 -0.97157 0.56094 13 2S 0.00000 -0.43615 -1.32078 1.50592 -0.86944 14 4 H 1S 0.00000 -0.29585 0.72185 0.97157 0.56094 15 2S 0.00000 -0.43615 -1.32078 -1.50592 -0.86944 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05959 2 2S -0.06783 0.24701 3 2PX 0.00000 0.00000 0.34694 4 2PY 0.00000 0.00000 0.00000 0.34694 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.15686 0.19224 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10119 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10119 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.06909 0.11503 0.00000 0.23903 0.00000 11 2S -0.03484 0.07753 0.00000 0.24395 0.00000 12 3 H 1S -0.06909 0.11503 -0.20701 -0.11952 0.00000 13 2S -0.03484 0.07753 -0.21126 -0.12197 0.00000 14 4 H 1S -0.06909 0.11503 0.20701 -0.11952 0.00000 15 2S -0.03484 0.07753 0.21126 -0.12197 0.00000 6 7 8 9 10 6 3S 0.15492 7 3PX 0.00000 0.02951 8 3PY 0.00000 0.00000 0.02951 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.09143 0.00000 0.06971 0.00000 0.21894 11 2S 0.06103 0.00000 0.07115 0.00000 0.20442 12 3 H 1S 0.09143 -0.06037 -0.03486 0.00000 -0.02809 13 2S 0.06103 -0.06162 -0.03557 0.00000 -0.04768 14 4 H 1S 0.09143 0.06037 -0.03486 0.00000 -0.02809 15 2S 0.06103 0.06162 -0.03557 0.00000 -0.04768 11 12 13 14 15 11 2S 0.19595 12 3 H 1S -0.04768 0.21894 13 2S -0.06134 0.20442 0.19595 14 4 H 1S -0.04768 -0.02809 -0.04768 0.21894 15 2S -0.06134 -0.04768 -0.06134 0.20442 0.19595 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05959 2 2S -0.01511 0.24701 3 2PX 0.00000 0.00000 0.34694 4 2PY 0.00000 0.00000 0.00000 0.34694 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03117 0.16298 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06310 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06310 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00205 0.03230 0.00000 0.09632 0.00000 11 2S -0.00375 0.04076 0.00000 0.08845 0.00000 12 3 H 1S -0.00205 0.03230 0.07224 0.02408 0.00000 13 2S -0.00375 0.04076 0.06634 0.02211 0.00000 14 4 H 1S -0.00205 0.03230 0.07224 0.02408 0.00000 15 2S -0.00375 0.04076 0.06634 0.02211 0.00000 6 7 8 9 10 6 3S 0.15492 7 3PX 0.00000 0.02951 8 3PY 0.00000 0.00000 0.02951 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.03094 0.00000 0.03206 0.00000 0.21894 11 2S 0.04211 0.00000 0.04410 0.00000 0.13457 12 3 H 1S 0.03094 0.02405 0.00802 0.00000 -0.00014 13 2S 0.04211 0.03307 0.01102 0.00000 -0.00426 14 4 H 1S 0.03094 0.02405 0.00802 0.00000 -0.00014 15 2S 0.04211 0.03307 0.01102 0.00000 -0.00426 11 12 13 14 15 11 2S 0.19595 12 3 H 1S -0.00426 0.21894 13 2S -0.01796 0.13457 0.19595 14 4 H 1S -0.00426 -0.00014 -0.00426 0.21894 15 2S -0.01796 -0.00426 -0.01796 0.13457 0.19595 Gross orbital populations: 1 1 1 B 1S 1.99591 2 2S 0.61406 3 2PX 0.68720 4 2PY 0.68720 5 2PZ 0.00000 6 3S 0.50588 7 3PX 0.20685 8 3PY 0.20685 9 3PZ 0.00000 10 2 H 1S 0.53428 11 2S 0.49774 12 3 H 1S 0.53428 13 2S 0.49774 14 4 H 1S 0.53428 15 2S 0.49774 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.700241 0.401237 0.401237 0.401237 2 H 0.401237 0.684035 -0.026628 -0.026628 3 H 0.401237 -0.026628 0.684035 -0.026628 4 H 0.401237 -0.026628 -0.026628 0.684035 Mulliken charges: 1 1 B 0.096048 2 H -0.032016 3 H -0.032016 4 H -0.032016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.9599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0993 YY= -9.0993 ZZ= -6.9936 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7019 YY= -0.7019 ZZ= 1.4038 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0057 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0057 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.7531 YYYY= -22.7531 ZZZZ= -6.5891 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5844 XXZZ= -5.0524 YYZZ= -5.0524 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426037844331D+00 E-N=-7.552769049930D+01 KE= 2.644250945848D+01 Symmetry A1 KE= 2.498358843675D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.458921021736D+00 Symmetry B2 KE= 2.261324321931D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.765728 10.848566 2 (A1')--O -0.515483 0.913768 3 (E')--O -0.353106 0.729461 4 (E')--O -0.353106 0.729461 5 (A2")--V -0.068106 0.644419 6 (A1')--V 0.166863 0.955524 7 (E')--V 0.179834 0.641711 8 (E')--V 0.179834 0.641711 9 (E')--V 0.385640 1.290883 10 (E')--V 0.385640 1.290883 11 (A2")--V 0.442607 1.580331 12 (A1')--V 0.487683 1.162235 13 (A1')--V 0.954182 2.408099 14 (E')--V 1.009900 2.447790 15 (E')--V 1.009900 2.447790 Total kinetic energy from orbitals= 2.644250945848D+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: BH3_D3h.2.nbo Storage needed: 789 in NPA, 970 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99954 -6.68337 2 B 1 S Val( 2S) 0.98280 -0.10166 3 B 1 S Ryd( 3S) 0.00000 0.53891 4 B 1 px Val( 2p) 0.86959 0.09918 5 B 1 px Ryd( 3p) 0.00000 0.37499 6 B 1 py Val( 2p) 0.86959 0.09918 7 B 1 py Ryd( 3p) 0.00000 0.37499 8 B 1 pz Val( 2p) 0.00000 -0.04049 9 B 1 pz Ryd( 3p) 0.00000 0.41499 10 H 2 S Val( 1S) 1.09267 -0.04295 11 H 2 S Ryd( 2S) 0.00015 0.73289 12 H 3 S Val( 1S) 1.09267 -0.04295 13 H 3 S Ryd( 2S) 0.00015 0.73289 14 H 4 S Val( 1S) 1.09267 -0.04295 15 H 4 S Ryd( 2S) 0.00015 0.73289 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.27849 1.99954 2.72197 0.00000 4.72151 H 2 -0.09283 0.00000 1.09267 0.00015 1.09283 H 3 -0.09283 0.00000 1.09267 0.00015 1.09283 H 4 -0.09283 0.00000 1.09267 0.00015 1.09283 ======================================================================= * Total * 0.00000 1.99954 6.00000 0.00046 8.00000 Natural Population -------------------------------------------------------- Core 1.99954 ( 99.9770% of 2) Valence 6.00000 ( 99.9999% of 6) Natural Minimal Basis 7.99954 ( 99.9942% of 8) Natural Rydberg Basis 0.00046 ( 0.0058% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.98)2p( 1.74) H 2 1S( 1.09) H 3 1S( 1.09) H 4 1S( 1.09) 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 7.99524 0.00476 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99954 ( 99.977% of 2) Valence Lewis 5.99570 ( 99.928% of 6) ================== ============================ Total Lewis 7.99524 ( 99.940% of 8) ----------------------------------------------------- Valence non-Lewis 0.00430 ( 0.054% of 8) Rydberg non-Lewis 0.00046 ( 0.006% of 8) ================== ============================ Total non-Lewis 0.00476 ( 0.060% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99857) BD ( 1) B 1 - H 2 ( 45.36%) 0.6735* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 54.64%) 0.7392* H 2 s(100.00%) 1.0000 0.0001 2. (1.99857) BD ( 1) B 1 - H 3 ( 45.36%) 0.6735* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 54.64%) 0.7392* H 3 s(100.00%) 1.0000 0.0001 3. (1.99857) BD ( 1) B 1 - H 4 ( 45.36%) 0.6735* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 54.64%) 0.7392* H 4 s(100.00%) 1.0000 0.0001 4. (1.99954) 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 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(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. (0.00015) RY*( 1) H 2 s(100.00%) -0.0001 1.0000 11. (0.00015) RY*( 1) H 3 s(100.00%) -0.0001 1.0000 12. (0.00015) RY*( 1) H 4 s(100.00%) -0.0001 1.0000 13. (0.00143) BD*( 1) B 1 - H 2 ( 54.64%) 0.7392* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 45.36%) -0.6735* H 2 s(100.00%) 1.0000 0.0001 14. (0.00143) BD*( 1) B 1 - H 3 ( 54.64%) 0.7392* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 45.36%) -0.6735* H 3 s(100.00%) 1.0000 0.0001 15. (0.00143) BD*( 1) B 1 - H 4 ( 54.64%) 0.7392* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 45.36%) -0.6735* H 4 s(100.00%) 1.0000 0.0001 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 4. CR ( 1) B 1 / 10. RY*( 1) H 2 0.70 7.42 0.064 4. CR ( 1) B 1 / 11. RY*( 1) H 3 0.70 7.42 0.064 4. CR ( 1) B 1 / 12. RY*( 1) H 4 0.70 7.42 0.064 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99857 -0.43349 2. BD ( 1) B 1 - H 3 1.99857 -0.43349 3. BD ( 1) B 1 - H 4 1.99857 -0.43349 4. CR ( 1) B 1 1.99954 -6.68336 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.53891 6. RY*( 1) B 1 0.00000 0.37499 7. RY*( 2) B 1 0.00000 0.37499 8. RY*( 3) B 1 0.00000 -0.04049 9. RY*( 4) B 1 0.00000 0.41499 10. RY*( 1) H 2 0.00015 0.73287 11. RY*( 1) H 3 0.00015 0.73287 12. RY*( 1) H 4 0.00015 0.73287 13. BD*( 1) B 1 - H 2 0.00143 0.42280 14. BD*( 1) B 1 - H 3 0.00143 0.42280 15. BD*( 1) B 1 - H 4 0.00143 0.42280 ------------------------------- Total Lewis 7.99524 ( 99.9405%) Valence non-Lewis 0.00430 ( 0.0537%) Rydberg non-Lewis 0.00046 ( 0.0058%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000489508 0.000000000 3 1 0.000423927 -0.000244754 0.000000000 4 1 -0.000423926 -0.000244754 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489508 RMS 0.000244754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489508 RMS 0.000320458 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25234 R2 0.00000 0.25234 R3 0.00000 0.00000 0.25234 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.16000 0.16000 0.25234 0.25234 Eigenvalues --- 0.25234 RFO step: Lambda=-2.84870900D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00126991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.65D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25316 0.00049 0.00000 0.00194 0.00194 2.25510 R2 2.25316 0.00049 0.00000 0.00194 0.00194 2.25510 R3 2.25316 0.00049 0.00000 0.00194 0.00194 2.25510 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000490 0.000015 NO RMS Force 0.000320 0.000010 NO Maximum Displacement 0.001940 0.000060 NO RMS Displacement 0.001270 0.000040 NO Predicted change in Energy=-1.424354D-06 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 1.193348 0.000000 3 1 0 1.033469 -0.596673 0.000000 4 1 0 -1.033469 -0.596674 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193347 0.000000 3 H 1.193347 2.066938 0.000000 4 H 1.193347 2.066938 2.066938 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 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 0.000000 1.193347 0.000000 3 1 0 -1.033469 -0.596674 0.000000 4 1 0 1.033469 -0.596674 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.7507684 234.7507684 117.3753842 Standard basis: 6-31G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 2 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4196500144 Hartrees. NAtoms= 4 NActive= 4 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= 15 RedAO= T EigKep= 4.51D-02 NBF= 9 0 4 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 4 2 Initial guess from the checkpoint file: "H:\3rdyearinorganiccomp\CN_BH3_D3H_2_NBO.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') (?A) (?A) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2") (A2") Keep R1 ints in memory in symmetry-blocked form, NReq=889738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.6059593785 A.U. after 6 cycles NFock= 6 Conv=0.22D-09 -V/T= 2.0063 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 -0.000003278 0.000000000 3 1 -0.000002838 0.000001639 0.000000000 4 1 0.000002838 0.000001639 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003278 RMS 0.000002146 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.41D-06 DEPred=-1.42D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-03 DXNew= 5.0454D-01 1.0080D-02 Trust test= 9.92D-01 RLast= 3.36D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25291 R2 0.00056 0.25291 R3 0.00056 0.00056 0.25291 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 0 Eigenvalues --- 0.00230 0.16000 0.16000 0.25234 0.25234 Eigenvalues --- 0.25404 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.36827737D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.99335 0.00665 Iteration 1 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.12D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25510 0.00000 -0.00001 0.00000 -0.00001 2.25509 R2 2.25510 0.00000 -0.00001 0.00000 -0.00001 2.25509 R3 2.25510 0.00000 -0.00001 0.00000 -0.00001 2.25509 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000013 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-6.343071D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1933 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -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 1.193348 0.000000 3 1 0 1.033469 -0.596673 0.000000 4 1 0 -1.033469 -0.596674 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193347 0.000000 3 H 1.193347 2.066938 0.000000 4 H 1.193347 2.066938 2.066938 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 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 0.000000 1.193347 0.000000 3 1 0 -1.033469 -0.596674 0.000000 4 1 0 1.033469 -0.596674 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.7507684 234.7507684 117.3753842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (?A) (?A) Virtual (A2") (A1') (?A) (?A) (?A) (?A) (A2") (A1') (A1') (?A) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -6.76605 -0.51533 -0.35301 -0.35301 Alpha virt. eigenvalues -- -0.06815 0.16641 0.17958 0.17958 0.38581 Alpha virt. eigenvalues -- 0.38581 0.44252 0.48798 0.95327 1.00907 Alpha virt. eigenvalues -- 1.00907 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O O O (A2")--V Eigenvalues -- -6.76605 -0.51533 -0.35301 -0.35301 -0.06815 1 1 B 1S 0.99478 -0.20047 0.00000 0.00000 0.00000 2 2S 0.03636 0.34952 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.41632 0.00000 4 2PY 0.00000 0.00000 0.41632 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.49020 6 3S -0.02291 0.27773 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.12157 0.00000 8 3PY 0.00000 0.00000 0.12157 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61796 10 2 H 1S -0.00153 0.16461 0.28688 0.00000 0.00000 11 2S 0.00474 0.11045 0.29305 0.00000 0.00000 12 3 H 1S -0.00153 0.16461 -0.14344 -0.24845 0.00000 13 2S 0.00474 0.11045 -0.14652 -0.25378 0.00000 14 4 H 1S -0.00153 0.16461 -0.14344 0.24845 0.00000 15 2S 0.00474 0.11045 -0.14652 0.25378 0.00000 6 7 8 9 10 (A1')--V V V V V Eigenvalues -- 0.16641 0.17958 0.17958 0.38581 0.38581 1 1 B 1S -0.16979 0.00000 0.00000 0.00000 0.00000 2 2S 0.28038 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.33284 0.00000 0.00000 -1.01753 4 2PY 0.00000 0.00000 -0.33284 -1.01753 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.58536 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.87517 0.00000 0.00000 1.41299 8 3PY 0.00000 0.00000 -1.87517 1.41299 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.08096 0.00000 0.11579 -0.22186 0.00000 11 2S -1.26960 0.00000 1.95868 -0.15563 0.00000 12 3 H 1S -0.08096 0.10028 -0.05790 0.11093 0.19214 13 2S -1.26960 1.69627 -0.97934 0.07781 0.13478 14 4 H 1S -0.08096 -0.10028 -0.05790 0.11093 -0.19214 15 2S -1.26960 -1.69627 -0.97934 0.07781 -0.13478 11 12 13 14 15 (A2")--V (A1')--V (A1')--V V V Eigenvalues -- 0.44252 0.48798 0.95327 1.00907 1.00907 1 1 B 1S 0.00000 -0.02444 0.06548 0.00000 0.00000 2 2S 0.00000 -1.72691 -1.32118 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.71278 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.71278 5 2PZ 1.18159 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.94367 3.01546 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.18259 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -1.18259 9 3PZ -1.12009 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29598 0.72151 0.00000 -1.12155 11 2S 0.00000 -0.43509 -1.31984 0.00000 1.73753 12 3 H 1S 0.00000 -0.29598 0.72151 -0.97129 0.56078 13 2S 0.00000 -0.43509 -1.31984 1.50474 -0.86876 14 4 H 1S 0.00000 -0.29598 0.72151 0.97129 0.56078 15 2S 0.00000 -0.43509 -1.31984 -1.50474 -0.86876 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05955 2 2S -0.06780 0.24697 3 2PX 0.00000 0.00000 0.34665 4 2PY 0.00000 0.00000 0.00000 0.34665 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.15693 0.19248 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10122 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10122 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.06904 0.11496 0.00000 0.23887 0.00000 11 2S -0.03486 0.07755 0.00000 0.24400 0.00000 12 3 H 1S -0.06904 0.11496 -0.20687 -0.11943 0.00000 13 2S -0.03486 0.07755 -0.21131 -0.12200 0.00000 14 4 H 1S -0.06904 0.11496 0.20687 -0.11943 0.00000 15 2S -0.03486 0.07755 0.21131 -0.12200 0.00000 6 7 8 9 10 6 3S 0.15531 7 3PX 0.00000 0.02956 8 3PY 0.00000 0.00000 0.02956 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.09150 0.00000 0.06975 0.00000 0.21880 11 2S 0.06113 0.00000 0.07125 0.00000 0.20449 12 3 H 1S 0.09150 -0.06041 -0.03488 0.00000 -0.02810 13 2S 0.06113 -0.06170 -0.03562 0.00000 -0.04772 14 4 H 1S 0.09150 0.06041 -0.03488 0.00000 -0.02810 15 2S 0.06113 0.06170 -0.03562 0.00000 -0.04772 11 12 13 14 15 11 2S 0.19620 12 3 H 1S -0.04772 0.21880 13 2S -0.06143 0.20449 0.19620 14 4 H 1S -0.04772 -0.02810 -0.04772 0.21880 15 2S -0.06143 -0.04772 -0.06143 0.20449 0.19620 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05955 2 2S -0.01511 0.24697 3 2PX 0.00000 0.00000 0.34665 4 2PY 0.00000 0.00000 0.00000 0.34665 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03118 0.16318 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06313 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06313 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00204 0.03222 0.00000 0.09611 0.00000 11 2S -0.00375 0.04073 0.00000 0.08845 0.00000 12 3 H 1S -0.00204 0.03222 0.07208 0.02403 0.00000 13 2S -0.00375 0.04073 0.06634 0.02211 0.00000 14 4 H 1S -0.00204 0.03222 0.07208 0.02403 0.00000 15 2S -0.00375 0.04073 0.06634 0.02211 0.00000 6 7 8 9 10 6 3S 0.15531 7 3PX 0.00000 0.02956 8 3PY 0.00000 0.00000 0.02956 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.03094 0.00000 0.03208 0.00000 0.21880 11 2S 0.04215 0.00000 0.04417 0.00000 0.13461 12 3 H 1S 0.03094 0.02406 0.00802 0.00000 -0.00014 13 2S 0.04215 0.03313 0.01104 0.00000 -0.00425 14 4 H 1S 0.03094 0.02406 0.00802 0.00000 -0.00014 15 2S 0.04215 0.03313 0.01104 0.00000 -0.00425 11 12 13 14 15 11 2S 0.19620 12 3 H 1S -0.00425 0.21880 13 2S -0.01795 0.13461 0.19620 14 4 H 1S -0.00425 -0.00014 -0.00425 0.21880 15 2S -0.01795 -0.00425 -0.01795 0.13461 0.19620 Gross orbital populations: 1 1 1 B 1S 1.99591 2 2S 0.61389 3 2PX 0.68662 4 2PY 0.68662 5 2PZ 0.00000 6 3S 0.50657 7 3PX 0.20705 8 3PY 0.20705 9 3PZ 0.00000 10 2 H 1S 0.53393 11 2S 0.49817 12 3 H 1S 0.53393 13 2S 0.49817 14 4 H 1S 0.53393 15 2S 0.49817 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.700519 0.401065 0.401065 0.401065 2 H 0.401065 0.684219 -0.026594 -0.026594 3 H 0.401065 -0.026594 0.684219 -0.026594 4 H 0.401065 -0.026594 -0.026594 0.684219 Mulliken charges: 1 1 B 0.096286 2 H -0.032095 3 H -0.032095 4 H -0.032095 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.9947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1031 YY= -9.1031 ZZ= -6.9974 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7019 YY= -0.7019 ZZ= 1.4038 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0050 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0050 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.7882 YYYY= -22.7882 ZZZZ= -6.5958 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5961 XXZZ= -5.0600 YYZZ= -5.0600 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.419650014411D+00 E-N=-7.551237663184D+01 KE= 2.643940516877D+01 Symmetry A1 KE= 2.498156005904D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.457845109730D+00 Symmetry B2 KE= 2.259726003808D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.766047 10.848626 2 (A1')--O -0.515331 0.913232 3 O -0.353008 0.728923 4 O -0.353008 0.728923 5 (A2")--V -0.068154 0.644483 6 (A1')--V 0.166410 0.956139 7 V 0.179576 0.642329 8 V 0.179576 0.642329 9 V 0.385808 1.291402 10 V 0.385808 1.291402 11 (A2")--V 0.442517 1.580267 12 (A1')--V 0.487983 1.162831 13 (A1')--V 0.953274 2.405916 14 V 1.009068 2.445756 15 V 1.009068 2.445756 Total kinetic energy from orbitals= 2.643940516877D+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: BH3_D3h.2.nbo Storage needed: 789 in NPA, 970 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99954 -6.68387 2 B 1 S Val( 2S) 0.98346 -0.10253 3 B 1 S Ryd( 3S) 0.00000 0.53912 4 B 1 px Val( 2p) 0.86940 0.09859 5 B 1 px Ryd( 3p) 0.00000 0.37511 6 B 1 py Val( 2p) 0.86940 0.09859 7 B 1 py Ryd( 3p) 0.00000 0.37511 8 B 1 pz Val( 2p) 0.00000 -0.04062 9 B 1 pz Ryd( 3p) 0.00000 0.41499 10 H 2 S Val( 1S) 1.09258 -0.04339 11 H 2 S Ryd( 2S) 0.00015 0.73308 12 H 3 S Val( 1S) 1.09258 -0.04339 13 H 3 S Ryd( 2S) 0.00015 0.73308 14 H 4 S Val( 1S) 1.09258 -0.04339 15 H 4 S Ryd( 2S) 0.00015 0.73308 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.27820 1.99954 2.72226 0.00000 4.72180 H 2 -0.09273 0.00000 1.09258 0.00015 1.09273 H 3 -0.09273 0.00000 1.09258 0.00015 1.09273 H 4 -0.09273 0.00000 1.09258 0.00015 1.09273 ======================================================================= * Total * 0.00000 1.99954 6.00000 0.00046 8.00000 Natural Population -------------------------------------------------------- Core 1.99954 ( 99.9770% of 2) Valence 6.00000 ( 99.9999% of 6) Natural Minimal Basis 7.99954 ( 99.9942% of 8) Natural Rydberg Basis 0.00046 ( 0.0058% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.98)2p( 1.74) H 2 1S( 1.09) H 3 1S( 1.09) H 4 1S( 1.09) 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 7.99517 0.00483 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99954 ( 99.977% of 2) Valence Lewis 5.99563 ( 99.927% of 6) ================== ============================ Total Lewis 7.99517 ( 99.940% of 8) ----------------------------------------------------- Valence non-Lewis 0.00436 ( 0.055% of 8) Rydberg non-Lewis 0.00046 ( 0.006% of 8) ================== ============================ Total non-Lewis 0.00483 ( 0.060% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99854) BD ( 1) B 1 - H 2 ( 45.36%) 0.6735* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 54.64%) 0.7392* H 2 s(100.00%) 1.0000 0.0001 2. (1.99854) BD ( 1) B 1 - H 3 ( 45.36%) 0.6735* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 54.64%) 0.7392* H 3 s(100.00%) 1.0000 0.0001 3. (1.99854) BD ( 1) B 1 - H 4 ( 45.36%) 0.6735* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 54.64%) 0.7392* H 4 s(100.00%) 1.0000 0.0001 4. (1.99954) 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 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(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. (0.00015) RY*( 1) H 2 s(100.00%) -0.0001 1.0000 11. (0.00015) RY*( 1) H 3 s(100.00%) -0.0001 1.0000 12. (0.00015) RY*( 1) H 4 s(100.00%) -0.0001 1.0000 13. (0.00145) BD*( 1) B 1 - H 2 ( 54.64%) 0.7392* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 45.36%) -0.6735* H 2 s(100.00%) 1.0000 0.0001 14. (0.00145) BD*( 1) B 1 - H 3 ( 54.64%) 0.7392* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 45.36%) -0.6735* H 3 s(100.00%) 1.0000 0.0001 15. (0.00145) BD*( 1) B 1 - H 4 ( 54.64%) 0.7392* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 45.36%) -0.6735* H 4 s(100.00%) 1.0000 0.0001 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 4. CR ( 1) B 1 / 10. RY*( 1) H 2 0.70 7.42 0.064 4. CR ( 1) B 1 / 11. RY*( 1) H 3 0.70 7.42 0.064 4. CR ( 1) B 1 / 12. RY*( 1) H 4 0.70 7.42 0.064 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99854 -0.43330 2. BD ( 1) B 1 - H 3 1.99854 -0.43330 3. BD ( 1) B 1 - H 4 1.99854 -0.43330 4. CR ( 1) B 1 1.99954 -6.68386 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.53912 6. RY*( 1) B 1 0.00000 0.37511 7. RY*( 2) B 1 0.00000 0.37511 8. RY*( 3) B 1 0.00000 -0.04062 9. RY*( 4) B 1 0.00000 0.41499 10. RY*( 1) H 2 0.00015 0.73306 11. RY*( 1) H 3 0.00015 0.73306 12. RY*( 1) H 4 0.00015 0.73306 13. BD*( 1) B 1 - H 2 0.00145 0.42148 14. BD*( 1) B 1 - H 3 0.00145 0.42148 15. BD*( 1) B 1 - H 4 0.00145 0.42148 ------------------------------- Total Lewis 7.99517 ( 99.9397%) Valence non-Lewis 0.00436 ( 0.0545%) Rydberg non-Lewis 0.00046 ( 0.0058%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G|B1H3|CN1311|27-Feb-20 14|0||# b3lyp/6-31g pop=(nbo,full) geom=connectivity opt=tight scf=con ver=9 int=ultrafine||BH3_D3h.2.nbo||0,1|B,0.,0.000000125,0.|H,-0.00000 03545,1.1933475097,0.|H,1.033469328,-0.5966732603,0.|H,-1.0334689734,- 0.5966738744,0.||Version=EM64W-G09RevD.01|HF=-26.6059594|RMSD=2.165e-0 10|RMSF=1.639e-006|Dipole=0.,0.,0.|Quadrupole=-0.5218359,-0.5218359,1. 0436717,0.,0.,0.|PG=D03H [O(B1),3C2(H1)]||@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 14:02:40 2014.