Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7040. 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 10-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sm6416\2nd Year Lab\SM6416_BH3NH3_FREQ.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.73146 H -0.63664 0.706 1.0968 H -0.2931 -0.90435 1.0968 B 0. 0. -0.93712 H -1.14505 -0.24363 -1.24166 H 0.36153 1.11346 -1.24166 H 0.92974 0.19835 1.0968 H 0.78351 -0.86983 -1.24166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 7 0 0.000000 0.000000 0.731455 2 1 0 -0.636641 0.706004 1.096795 3 1 0 -0.293097 -0.904349 1.096795 4 5 0 0.000000 0.000000 -0.937118 5 1 0 -1.145048 -0.243630 -1.241660 6 1 0 0.361534 1.113456 -1.241660 7 1 0 0.929738 0.198345 1.096795 8 1 0 0.783514 -0.869826 -1.241660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018443 0.000000 3 H 1.018443 1.646590 0.000000 4 B 1.668573 2.245118 2.245118 0.000000 5 H 2.294270 2.574617 2.575023 1.209643 0.000000 6 H 2.294270 2.575023 3.157285 1.209643 2.027676 7 H 1.018443 1.646591 1.646590 2.245118 3.157285 8 H 2.294270 3.157286 2.574617 1.209643 2.027677 6 7 8 6 H 0.000000 7 H 2.574618 0.000000 8 H 2.027677 2.575023 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731455 2 1 0 0.706004 0.636641 1.096795 3 1 0 -0.904349 0.293097 1.096795 4 5 0 0.000000 0.000000 -0.937118 5 1 0 -0.243630 1.145048 -1.241660 6 1 0 1.113456 -0.361534 -1.241660 7 1 0 0.198345 -0.929738 1.096795 8 1 0 -0.869826 -0.783514 -1.241660 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4977015 17.4942132 17.4942132 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4356916659 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2587207. 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) = -83.2246895682 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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 canonical form, NReq=2557799. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.38D-01 1.35D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.46D-03 1.28D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.80D-06 6.72D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.06D-08 2.57D-05. 6 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 6.33D-12 6.13D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 3.30D-15 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41333 -6.67457 -0.94737 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26706 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18556 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24963 0.45492 0.45492 0.47856 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66866 0.78876 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88746 0.95672 0.95672 0.99964 Alpha virt. eigenvalues -- 1.18501 1.18501 1.44146 1.54893 1.54893 Alpha virt. eigenvalues -- 1.66065 1.76104 1.76104 2.00525 2.08655 Alpha virt. eigenvalues -- 2.18121 2.18121 2.27052 2.27052 2.29433 Alpha virt. eigenvalues -- 2.44338 2.44338 2.44802 2.69206 2.69207 Alpha virt. eigenvalues -- 2.72454 2.90684 2.90684 3.04099 3.16395 Alpha virt. eigenvalues -- 3.21935 3.21935 3.40198 3.40198 3.63684 Alpha virt. eigenvalues -- 4.11346 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41333 -6.67457 -0.94737 -0.54784 -0.54784 1 1 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 2 2S 0.03475 0.00002 0.42799 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.14363 0.47353 4 2PY 0.00000 0.00000 0.00000 0.47353 -0.14363 5 2PZ 0.00085 0.00036 0.06398 0.00000 0.00000 6 3S 0.00450 0.00153 0.43477 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.07346 0.24217 8 3PY 0.00000 0.00000 0.00000 0.24217 -0.07346 9 3PZ -0.00033 -0.00171 0.02085 0.00000 0.00000 10 4XX -0.00828 -0.00020 -0.00880 0.00748 -0.00993 11 4YY -0.00828 -0.00020 -0.00880 -0.00748 0.00993 12 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.01146 0.00864 14 4XZ 0.00000 0.00000 0.00000 0.00565 0.01862 15 4YZ 0.00000 0.00000 0.00000 0.01862 -0.00565 16 2 H 1S 0.00022 0.00012 0.13834 0.23470 0.14149 17 2S -0.00040 0.00134 0.01201 0.13238 0.07980 18 3PX 0.00006 -0.00010 -0.01371 -0.01016 0.00340 19 3PY 0.00005 -0.00009 -0.01237 -0.00069 -0.01098 20 3PZ 0.00003 -0.00023 -0.00528 -0.00560 -0.00338 21 3 H 1S 0.00022 0.00012 0.13834 0.00518 -0.27400 22 2S -0.00040 0.00134 0.01201 0.00292 -0.15455 23 3PX -0.00008 0.00013 0.01757 0.00392 -0.00882 24 3PY 0.00002 -0.00004 -0.00569 0.01153 0.00310 25 3PZ 0.00003 -0.00023 -0.00528 -0.00012 0.00654 26 4 B 1S -0.00001 0.99298 -0.02700 0.00000 0.00000 27 2S -0.00017 0.05631 0.03779 0.00000 0.00000 28 2PX 0.00000 0.00000 0.00000 0.01375 0.04534 29 2PY 0.00000 0.00000 0.00000 0.04533 -0.01375 30 2PZ 0.00021 0.00146 0.04146 0.00000 0.00000 31 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 32 3PX 0.00000 0.00000 0.00000 -0.00052 -0.00172 33 3PY 0.00000 0.00000 0.00000 -0.00172 0.00052 34 3PZ -0.00024 -0.00134 -0.00933 0.00000 0.00000 35 4XX 0.00000 -0.00921 -0.00342 -0.00048 0.00063 36 4YY 0.00000 -0.00921 -0.00342 0.00048 -0.00063 37 4ZZ 0.00046 -0.00924 0.01342 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 -0.00072 -0.00055 39 4XZ 0.00000 0.00000 0.00000 0.00212 0.00698 40 4YZ 0.00000 0.00000 0.00000 0.00698 -0.00212 41 5 H 1S 0.00004 -0.00063 0.00783 0.01767 -0.00975 42 2S 0.00008 0.00507 0.00792 0.01693 -0.00934 43 3PX 0.00000 0.00006 0.00028 0.00051 0.00073 44 3PY -0.00001 -0.00029 -0.00131 -0.00029 0.00038 45 3PZ -0.00002 0.00009 0.00083 0.00052 -0.00029 46 6 H 1S 0.00004 -0.00063 0.00783 -0.00039 0.02018 47 2S 0.00008 0.00507 0.00792 -0.00038 0.01933 48 3PX -0.00001 -0.00028 -0.00127 0.00029 -0.00042 49 3PY 0.00000 0.00009 0.00041 0.00086 0.00015 50 3PZ -0.00002 0.00009 0.00083 -0.00001 0.00059 51 7 H 1S 0.00022 0.00012 0.13834 -0.23989 0.13251 52 2S -0.00040 0.00134 0.01201 -0.13530 0.07474 53 3PX 0.00002 -0.00003 -0.00385 0.00747 0.00948 54 3PY -0.00008 0.00013 0.01806 -0.00678 0.00665 55 3PZ 0.00003 -0.00023 -0.00528 0.00572 -0.00316 56 8 H 1S 0.00004 -0.00063 0.00783 -0.01728 -0.01043 57 2S 0.00008 0.00507 0.00792 -0.01655 -0.00999 58 3PX 0.00001 0.00022 0.00100 -0.00060 0.00035 59 3PY 0.00001 0.00020 0.00090 0.00009 -0.00073 60 3PZ -0.00002 0.00009 0.00083 -0.00051 -0.00031 6 7 8 9 10 O O O O V Eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26706 0.02818 1 1 N 1S 0.01261 0.05034 0.00000 0.00000 -0.13143 2 2S -0.02573 -0.12067 0.00000 0.00000 0.19936 3 2PX 0.00000 0.00000 -0.06020 -0.03927 0.00000 4 2PY 0.00000 0.00000 0.03927 -0.06020 0.00000 5 2PZ 0.39083 0.38042 0.00000 0.00000 0.16033 6 3S -0.05274 -0.22901 0.00000 0.00000 1.77371 7 3PX 0.00000 0.00000 -0.01952 -0.01275 -0.00001 8 3PY 0.00000 0.00000 0.01275 -0.01952 -0.00001 9 3PZ 0.24638 0.25635 0.00000 0.00000 0.30109 10 4XX 0.00143 -0.00034 0.00518 -0.00196 -0.04115 11 4YY 0.00143 -0.00034 -0.00518 0.00196 -0.04115 12 4ZZ -0.00291 0.01055 0.00000 0.00000 -0.02856 13 4XY 0.00000 0.00000 -0.00227 -0.00598 0.00000 14 4XZ 0.00000 0.00000 -0.01328 -0.00866 0.00000 15 4YZ 0.00000 0.00000 0.00866 -0.01328 0.00000 16 2 H 1S 0.06595 0.04114 -0.01697 -0.06400 -0.06477 17 2S 0.03290 0.06124 -0.01786 -0.06730 -0.84313 18 3PX -0.00454 -0.00218 -0.00091 0.00108 -0.00884 19 3PY -0.00410 -0.00197 0.00142 0.00038 -0.00797 20 3PZ 0.00819 0.00996 -0.00058 -0.00218 -0.00242 21 3 H 1S 0.06595 0.04114 0.06391 0.01731 -0.06477 22 2S 0.03290 0.06123 0.06721 0.01819 -0.84316 23 3PX 0.00582 0.00280 0.00115 -0.00024 0.01133 24 3PY -0.00189 -0.00091 0.00010 -0.00167 -0.00367 25 3PZ 0.00819 0.00996 0.00218 0.00059 -0.00242 26 4 B 1S 0.16050 -0.09546 0.00000 0.00000 -0.01378 27 2S -0.24191 0.16409 0.00000 0.00000 0.01919 28 2PX 0.00000 0.00000 0.31363 0.20454 0.00000 29 2PY 0.00000 0.00000 -0.20454 0.31363 0.00000 30 2PZ -0.07388 -0.23486 0.00000 0.00000 -0.11819 31 3S -0.15369 0.13981 0.00000 0.00000 0.21185 32 3PX 0.00000 0.00000 0.13168 0.08588 0.00000 33 3PY 0.00000 0.00000 -0.08589 0.13168 0.00000 34 3PZ -0.01272 -0.05002 0.00000 0.00000 -0.22386 35 4XX 0.00310 0.01770 0.01962 -0.00747 -0.00123 36 4YY 0.00310 0.01770 -0.01962 0.00747 -0.00123 37 4ZZ -0.01024 -0.03163 0.00000 0.00000 -0.00570 38 4XY 0.00000 0.00000 -0.00863 -0.02265 0.00000 39 4XZ 0.00000 0.00000 -0.00499 -0.00326 0.00000 40 4YZ 0.00000 0.00000 0.00326 -0.00499 0.00000 41 5 H 1S -0.10033 0.13717 -0.19267 0.19184 0.01758 42 2S -0.07606 0.14657 -0.22537 0.22440 -0.10513 43 3PX -0.00152 0.00125 0.00292 0.00458 0.00035 44 3PY 0.00716 -0.00585 0.00467 -0.00306 -0.00163 45 3PZ -0.00295 -0.00066 -0.00351 0.00349 -0.00460 46 6 H 1S -0.10033 0.13717 0.26248 0.07094 0.01758 47 2S -0.07606 0.14657 0.30702 0.08298 -0.10514 48 3PX 0.00697 -0.00569 -0.00557 0.00023 -0.00158 49 3PY -0.00226 0.00185 0.00032 0.00543 0.00052 50 3PZ -0.00295 -0.00066 0.00478 0.00129 -0.00460 51 7 H 1S 0.06595 0.04114 -0.04694 0.04669 -0.06477 52 2S 0.03290 0.06124 -0.04936 0.04911 -0.84316 53 3PX -0.00128 -0.00061 -0.00103 -0.00136 -0.00248 54 3PY 0.00598 0.00288 -0.00101 0.00050 0.01164 55 3PZ 0.00819 0.00996 -0.00160 0.00159 -0.00242 56 8 H 1S -0.10033 0.13717 -0.06980 -0.26278 0.01758 57 2S -0.07606 0.14657 -0.08165 -0.30738 -0.10514 58 3PX -0.00544 0.00445 0.00244 -0.00495 0.00124 59 3PY -0.00490 0.00401 -0.00486 -0.00258 0.00111 60 3PZ -0.00295 -0.00066 -0.00127 -0.00478 -0.00460 11 12 13 14 15 V V V V V Eigenvalues -- 0.10590 0.10590 0.18556 0.22072 0.22072 1 1 N 1S 0.00000 0.00000 0.02415 0.00000 0.00000 2 2S 0.00000 0.00000 -0.04950 0.00000 0.00000 3 2PX 0.41096 0.05519 0.00000 0.00448 -0.00306 4 2PY -0.05519 0.41096 0.00000 -0.00306 -0.00448 5 2PZ 0.00000 0.00000 0.33398 0.00000 0.00001 6 3S 0.00001 0.00001 -0.17843 -0.00001 0.00000 7 3PX 0.99018 0.13303 0.00001 0.16266 -0.10423 8 3PY -0.13303 0.99017 0.00000 -0.10423 -0.16267 9 3PZ 0.00000 0.00000 0.80227 0.00000 0.00001 10 4XX 0.00868 -0.00906 -0.00653 -0.00168 -0.00064 11 4YY -0.00868 0.00906 -0.00653 0.00168 0.00064 12 4ZZ 0.00000 0.00000 0.03142 0.00000 0.00000 13 4XY -0.01046 -0.01002 0.00000 0.00074 -0.00194 14 4XZ -0.00067 -0.00008 0.00000 0.02994 -0.01912 15 4YZ 0.00008 -0.00067 0.00000 -0.01912 -0.02994 16 2 H 1S -0.08971 -0.10574 -0.04234 0.01444 -0.05242 17 2S -1.01717 -1.19901 -0.43331 0.02812 -0.10026 18 3PX 0.00195 -0.00615 -0.00152 0.00111 -0.00046 19 3PY -0.00663 0.00156 -0.00137 -0.00084 -0.00093 20 3PZ -0.00369 -0.00435 0.00401 0.00491 -0.01781 21 3 H 1S 0.13643 -0.02482 -0.04234 -0.05262 0.01371 22 2S 1.54695 -0.28139 -0.43330 -0.10087 0.02578 23 3PX -0.00387 0.00326 0.00195 0.00081 -0.00066 24 3PY 0.00279 0.00739 -0.00063 -0.00063 -0.00123 25 3PZ 0.00561 -0.00102 0.00400 -0.01788 0.00465 26 4 B 1S 0.00000 0.00000 -0.03333 0.00000 0.00000 27 2S 0.00000 0.00000 0.02407 0.00000 0.00001 28 2PX 0.03209 0.00424 -0.00001 -0.25501 0.16292 29 2PY -0.00425 0.03209 0.00000 0.16291 0.25501 30 2PZ 0.00000 0.00000 0.36119 -0.00001 0.00001 31 3S 0.00000 0.00000 0.17168 0.00010 -0.00003 32 3PX -0.13967 -0.01919 -0.00006 -1.59643 1.02023 33 3PY 0.01918 -0.13966 0.00000 1.02025 1.59642 34 3PZ -0.00001 -0.00001 1.36168 -0.00003 0.00002 35 4XX 0.00286 -0.00299 0.01404 0.01566 0.00613 36 4YY -0.00286 0.00299 0.01404 -0.01566 -0.00613 37 4ZZ 0.00000 0.00000 -0.00819 0.00000 0.00000 38 4XY -0.00345 -0.00331 0.00000 -0.00708 0.01808 39 4XZ 0.00611 0.00082 0.00000 -0.01198 0.00765 40 4YZ -0.00082 0.00611 0.00000 0.00765 0.01198 41 5 H 1S 0.00241 -0.00680 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28 2PX -0.00028 -0.00222 0.00000 0.00000 0.00003 29 2PY -0.00003 -0.00023 0.00000 0.00000 0.00000 30 2PZ -0.00050 -0.00458 -0.00001 0.00000 0.00017 31 3S -0.00121 0.00178 -0.00004 0.00000 -0.00002 32 3PX -0.00180 -0.00401 0.00000 0.00000 0.00004 33 3PY -0.00019 -0.00042 0.00000 -0.00002 0.00000 34 3PZ -0.00164 -0.00304 -0.00004 0.00000 0.00010 35 4XX 0.00001 0.00036 0.00000 0.00000 0.00000 36 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 37 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 38 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 39 4XZ 0.00006 0.00016 0.00000 0.00000 0.00000 40 4YZ 0.00001 0.00002 0.00000 0.00000 0.00000 41 5 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 42 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 47 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S -0.00092 -0.00633 0.00004 0.00019 0.00000 52 2S -0.00633 -0.00860 -0.00011 0.00028 0.00000 53 3PX 0.00016 0.00026 0.00000 0.00001 0.00000 54 3PY 0.00006 -0.00009 0.00001 0.00001 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 57 2S -0.00034 -0.00089 0.00000 -0.00001 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 B 1S 2.04323 27 2S 0.00018 0.18009 28 2PX 0.00000 0.00000 0.28489 29 2PY 0.00000 0.00000 0.00000 0.28489 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.12467 31 3S -0.02516 0.09819 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.07332 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.07332 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.01534 35 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 36 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 37 4ZZ -0.00149 -0.00394 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00165 0.02554 0.00338 0.07475 0.00484 42 2S -0.00450 0.04453 0.00364 0.08035 0.00518 43 3PX 0.00000 0.00006 0.00046 0.00015 0.00001 44 3PY -0.00009 0.00125 0.00015 0.00101 0.00017 45 3PZ -0.00001 0.00008 0.00002 0.00039 0.00009 46 6 H 1S -0.00165 0.02554 0.07068 0.00745 0.00484 47 2S -0.00450 0.04453 0.07597 0.00801 0.00518 48 3PX -0.00009 0.00118 0.00082 0.00030 0.00016 49 3PY -0.00001 0.00012 0.00030 0.00034 0.00002 50 3PZ -0.00001 0.00008 0.00037 0.00004 0.00009 51 7 H 1S 0.00000 -0.00011 -0.00001 -0.00030 -0.00050 52 2S 0.00001 0.00067 -0.00011 -0.00235 -0.00458 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 55 3PZ 0.00000 0.00002 0.00000 0.00003 0.00017 56 8 H 1S -0.00165 0.02554 0.04314 0.03500 0.00484 57 2S -0.00450 0.04453 0.04636 0.03762 0.00518 58 3PX -0.00005 0.00072 0.00004 0.00087 0.00010 59 3PY -0.00004 0.00059 0.00087 -0.00002 0.00008 60 3PZ -0.00001 0.00008 0.00023 0.00018 0.00009 31 32 33 34 35 31 3S 0.08847 32 3PX 0.00000 0.04944 33 3PY 0.00000 0.00000 0.04944 34 3PZ 0.00000 0.00000 0.00000 0.00550 35 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 36 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 37 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.02295 0.00164 0.03632 0.00131 -0.00067 42 2S 0.04355 0.00261 0.05757 0.00202 -0.00269 43 3PX 0.00002 0.00024 0.00003 0.00000 0.00000 44 3PY 0.00046 0.00003 0.00002 0.00002 -0.00001 45 3PZ 0.00002 0.00000 0.00007 0.00002 -0.00001 46 6 H 1S 0.02295 0.03434 0.00362 0.00131 0.00547 47 2S 0.04355 0.05443 0.00574 0.00202 0.00694 48 3PX 0.00044 0.00000 0.00005 0.00002 0.00010 49 3PY 0.00005 0.00005 0.00020 0.00000 0.00000 50 3PZ 0.00002 0.00006 0.00001 0.00002 0.00002 51 7 H 1S -0.00121 -0.00009 -0.00191 -0.00164 0.00000 52 2S 0.00178 -0.00019 -0.00424 -0.00304 -0.00001 53 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 54 3PY -0.00004 0.00000 0.00000 -0.00004 0.00000 55 3PZ -0.00002 0.00000 0.00004 0.00010 0.00000 56 8 H 1S 0.02295 0.02096 0.01700 0.00131 0.00153 57 2S 0.04355 0.03322 0.02695 0.00202 0.00244 58 3PX 0.00027 -0.00001 0.00015 0.00001 0.00002 59 3PY 0.00022 0.00015 0.00001 0.00001 -0.00001 60 3PZ 0.00002 0.00004 0.00003 0.00002 0.00000 36 37 38 39 40 36 4YY 0.00172 37 4ZZ -0.00037 0.00274 38 4XY 0.00000 0.00000 0.00118 39 4XZ 0.00000 0.00000 0.00000 0.00018 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 41 5 H 1S 0.00622 -0.00074 0.00066 0.00002 0.00044 42 2S 0.00767 -0.00269 0.00026 0.00001 0.00018 43 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 44 3PY 0.00012 -0.00002 0.00001 0.00000 0.00001 45 3PZ 0.00002 -0.00001 0.00001 0.00000 -0.00001 46 6 H 1S -0.00064 -0.00074 0.00137 0.00042 0.00004 47 2S -0.00224 -0.00269 0.00053 0.00017 0.00002 48 3PX -0.00001 -0.00002 0.00002 0.00001 0.00000 49 3PY -0.00001 0.00000 -0.00004 0.00000 0.00000 50 3PZ -0.00001 -0.00001 0.00001 -0.00001 0.00000 51 7 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 52 2S 0.00039 -0.00058 0.00001 0.00001 0.00016 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 56 8 H 1S 0.00074 -0.00074 0.00393 0.00025 0.00021 57 2S 0.00126 -0.00269 0.00153 0.00010 0.00008 58 3PX -0.00001 -0.00001 0.00003 0.00000 0.00001 59 3PY 0.00001 -0.00001 0.00003 0.00001 0.00000 60 3PZ -0.00001 -0.00001 0.00003 -0.00001 0.00000 41 42 43 44 45 41 5 H 1S 0.20656 42 2S 0.15096 0.25776 43 3PX 0.00000 0.00000 0.00007 44 3PY 0.00000 0.00000 0.00000 0.00024 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 46 6 H 1S -0.00010 -0.00300 0.00001 0.00000 0.00000 47 2S -0.00300 -0.01433 0.00015 0.00002 0.00000 48 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 49 3PY 0.00001 0.00017 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 52 2S 0.00026 0.00292 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 8 H 1S -0.00010 -0.00300 0.00000 0.00001 0.00000 57 2S -0.00300 -0.01433 0.00006 0.00012 0.00000 58 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 59 3PY 0.00002 0.00020 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.20656 47 2S 0.15096 0.25776 48 3PX 0.00000 0.00000 0.00023 49 3PY 0.00000 0.00000 0.00000 0.00008 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 51 7 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 52 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 56 8 H 1S -0.00010 -0.00300 0.00001 0.00000 0.00000 57 2S -0.00300 -0.01433 0.00014 0.00004 0.00000 58 3PX 0.00002 0.00020 0.00000 0.00000 0.00000 59 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20934 52 2S 0.07020 0.06744 53 3PX 0.00000 0.00000 0.00033 54 3PY 0.00000 0.00000 0.00000 0.00092 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 56 8 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 57 2S -0.00034 -0.00089 -0.00001 0.00000 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20656 57 2S 0.15096 0.25776 58 3PX 0.00000 0.00000 0.00016 59 3PY 0.00000 0.00000 0.00000 0.00014 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 Gross orbital populations: 1 1 1 N 1S 1.99170 2 2S 0.78800 3 2PX 0.80882 4 2PY 0.80882 5 2PZ 0.92308 6 3S 0.84750 7 3PX 0.43249 8 3PY 0.43249 9 3PZ 0.57311 10 4XX -0.01099 11 4YY -0.01099 12 4ZZ -0.01310 13 4XY 0.00459 14 4XZ 0.00812 15 4YZ 0.00812 16 2 H 1S 0.50810 17 2S 0.16567 18 3PX 0.00917 19 3PY 0.00824 20 3PZ 0.00657 21 3 H 1S 0.50810 22 2S 0.16567 23 3PX 0.01238 24 3PY 0.00503 25 3PZ 0.00657 26 4 B 1S 1.99158 27 2S 0.51494 28 2PX 0.60256 29 2PY 0.60256 30 2PZ 0.31499 31 3S 0.33502 32 3PX 0.25523 33 3PY 0.25523 34 3PZ 0.04279 35 4XX 0.01262 36 4YY 0.01262 37 4ZZ 0.00900 38 4XY 0.00959 39 4XZ 0.00280 40 4YZ 0.00280 41 5 H 1S 0.52257 42 2S 0.58870 43 3PX 0.00119 44 3PY 0.00353 45 3PZ 0.00090 46 6 H 1S 0.52257 47 2S 0.58870 48 3PX 0.00339 49 3PY 0.00132 50 3PZ 0.00090 51 7 H 1S 0.50810 52 2S 0.16567 53 3PX 0.00456 54 3PY 0.01285 55 3PZ 0.00657 56 8 H 1S 0.52257 57 2S 0.58870 58 3PX 0.00249 59 3PY 0.00222 60 3PZ 0.00090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.476092 0.338528 0.338528 0.182708 -0.027544 -0.027544 2 H 0.338528 0.418921 -0.021356 -0.017515 -0.001438 -0.001433 3 H 0.338528 -0.021356 0.418921 -0.017515 -0.001433 0.003397 4 B 0.182708 -0.017515 -0.017515 3.581971 0.417399 0.417399 5 H -0.027544 -0.001438 -0.001433 0.417399 0.766605 -0.020048 6 H -0.027544 -0.001433 0.003397 0.417399 -0.020048 0.766605 7 H 0.338528 -0.021356 -0.021356 -0.017515 0.003397 -0.001438 8 H -0.027544 0.003397 -0.001438 0.417399 -0.020048 -0.020048 7 8 1 N 0.338528 -0.027544 2 H -0.021356 0.003397 3 H -0.021356 -0.001438 4 B -0.017515 0.417399 5 H 0.003397 -0.020048 6 H -0.001438 -0.020048 7 H 0.418921 -0.001433 8 H -0.001433 0.766605 Mulliken charges: 1 1 N -0.591752 2 H 0.302253 3 H 0.302253 4 B 0.035667 5 H -0.116891 6 H -0.116891 7 H 0.302253 8 H -0.116891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315005 4 B -0.315005 APT charges: 1 1 N -0.363773 2 H 0.180653 3 H 0.180653 4 B 0.527739 5 H -0.235320 6 H -0.235315 7 H 0.180650 8 H -0.235304 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.178184 4 B -0.178201 Electronic spatial extent (au): = 117.9541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5627 Tot= 5.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5729 YY= -15.5729 ZZ= -16.1063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3556 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9373 YYY= -1.2854 ZZZ= 18.3852 XYY= 0.9373 XXY= 1.2854 XXZ= 8.1059 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1059 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2798 YYYY= -34.2798 ZZZZ= -106.7297 XXXY= 0.0000 XXXZ= -0.4630 YYYX= 0.0000 YYYZ= -0.6330 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4266 XXZZ= -23.5218 YYZZ= -23.5218 XXYZ= 0.6330 YYXZ= 0.4630 ZZXY= 0.0000 N-N= 4.043569166594D+01 E-N=-2.729595634309D+02 KE= 8.236793592724D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413329 21.956800 2 O -6.674570 10.799431 3 O -0.947368 1.854169 4 O -0.547840 1.348051 5 O -0.547840 1.348051 6 O -0.503706 1.215900 7 O -0.346799 1.214798 8 O -0.267058 0.723384 9 O -0.267057 0.723385 10 V 0.028180 1.063340 11 V 0.105902 1.055920 12 V 0.105903 1.055921 13 V 0.185558 1.079668 14 V 0.220718 0.666362 15 V 0.220720 0.666366 16 V 0.249632 1.206564 17 V 0.454919 1.389424 18 V 0.454920 1.389419 19 V 0.478559 1.641132 20 V 0.652906 1.724185 21 V 0.652907 1.724184 22 V 0.668657 2.061170 23 V 0.788764 2.226966 24 V 0.801460 2.818076 25 V 0.801462 2.818076 26 V 0.887455 2.303819 27 V 0.956722 2.076611 28 V 0.956723 2.076612 29 V 0.999636 2.325404 30 V 1.185005 2.115822 31 V 1.185007 2.115822 32 V 1.441458 2.589673 33 V 1.548929 2.505645 34 V 1.548930 2.505644 35 V 1.660654 2.851232 36 V 1.761036 2.730505 37 V 1.761036 2.730505 38 V 2.005247 2.906658 39 V 2.086551 2.772383 40 V 2.181208 3.442073 41 V 2.181208 3.442073 42 V 2.270516 3.109894 43 V 2.270517 3.109894 44 V 2.294332 3.614316 45 V 2.443379 3.302097 46 V 2.443379 3.302098 47 V 2.448023 3.174403 48 V 2.692065 3.490585 49 V 2.692065 3.490585 50 V 2.724538 3.721862 51 V 2.906839 3.974367 52 V 2.906839 3.974366 53 V 3.040987 4.392932 54 V 3.163946 5.630627 55 V 3.219347 4.595020 56 V 3.219348 4.595020 57 V 3.401977 5.213139 58 V 3.401979 5.213138 59 V 3.636839 7.739168 60 V 4.113465 9.216909 Total kinetic energy from orbitals= 8.236793592724D+01 Exact polarizability: 24.101 -0.001 24.101 0.000 0.000 22.949 Approx polarizability: 31.228 0.000 31.228 0.000 0.000 26.336 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99973 -14.26080 2 N 1 S Val( 2S) 1.43843 -0.67171 3 N 1 S Ryd( 3S) 0.00104 1.39019 4 N 1 S Ryd( 4S) 0.00000 3.83678 5 N 1 px Val( 2p) 1.44424 -0.27985 6 N 1 px Ryd( 3p) 0.00047 0.76242 7 N 1 py Val( 2p) 1.44424 -0.27985 8 N 1 py Ryd( 3p) 0.00047 0.76242 9 N 1 pz Val( 2p) 1.62716 -0.30106 10 N 1 pz Ryd( 3p) 0.00338 0.80000 11 N 1 dxy Ryd( 3d) 0.00029 2.38773 12 N 1 dxz Ryd( 3d) 0.00111 2.16246 13 N 1 dyz Ryd( 3d) 0.00111 2.16246 14 N 1 dx2y2 Ryd( 3d) 0.00029 2.38774 15 N 1 dz2 Ryd( 3d) 0.00004 2.30060 16 H 2 S Val( 1S) 0.56156 0.09995 17 H 2 S Ryd( 2S) 0.00110 0.55191 18 H 2 px Ryd( 2p) 0.00041 2.63837 19 H 2 py Ryd( 2p) 0.00037 2.57479 20 H 2 pz Ryd( 2p) 0.00031 2.37506 21 H 3 S Val( 1S) 0.56156 0.09995 22 H 3 S Ryd( 2S) 0.00110 0.55191 23 H 3 px Ryd( 2p) 0.00053 2.85641 24 H 3 py Ryd( 2p) 0.00025 2.35674 25 H 3 pz Ryd( 2p) 0.00031 2.37506 26 B 4 S Cor( 1S) 1.99948 -6.58890 27 B 4 S Val( 2S) 0.85096 0.04300 28 B 4 S Ryd( 3S) 0.00019 0.80537 29 B 4 S Ryd( 4S) 0.00001 3.57275 30 B 4 px Val( 2p) 0.95399 0.11568 31 B 4 px Ryd( 3p) 0.00097 0.44945 32 B 4 py Val( 2p) 0.95399 0.11568 33 B 4 py Ryd( 3p) 0.00097 0.44945 34 B 4 pz Val( 2p) 0.40504 0.09573 35 B 4 pz Ryd( 3p) 0.00132 0.48332 36 B 4 dxy Ryd( 3d) 0.00093 1.98511 37 B 4 dxz Ryd( 3d) 0.00008 1.70330 38 B 4 dyz Ryd( 3d) 0.00008 1.70329 39 B 4 dx2y2 Ryd( 3d) 0.00093 1.98511 40 B 4 dz2 Ryd( 3d) 0.00143 1.93895 41 H 5 S Val( 1S) 1.05828 0.04403 42 H 5 S Ryd( 2S) 0.00014 0.80205 43 H 5 px Ryd( 2p) 0.00003 2.35662 44 H 5 py Ryd( 2p) 0.00027 2.87958 45 H 5 pz Ryd( 2p) 0.00008 2.33629 46 H 6 S Val( 1S) 1.05828 0.04403 47 H 6 S Ryd( 2S) 0.00014 0.80205 48 H 6 px Ryd( 2p) 0.00026 2.84978 49 H 6 py Ryd( 2p) 0.00004 2.38643 50 H 6 pz Ryd( 2p) 0.00008 2.33629 51 H 7 S Val( 1S) 0.56156 0.09995 52 H 7 S Ryd( 2S) 0.00110 0.55191 53 H 7 px Ryd( 2p) 0.00024 2.32496 54 H 7 py Ryd( 2p) 0.00055 2.88820 55 H 7 pz Ryd( 2p) 0.00031 2.37506 56 H 8 S Val( 1S) 1.05828 0.04403 57 H 8 S Ryd( 2S) 0.00014 0.80205 58 H 8 px Ryd( 2p) 0.00016 2.64791 59 H 8 py Ryd( 2p) 0.00014 2.58830 60 H 8 pz Ryd( 2p) 0.00008 2.33629 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.96201 1.99973 5.95408 0.00820 7.96201 H 2 0.43625 0.00000 0.56156 0.00219 0.56375 H 3 0.43625 0.00000 0.56156 0.00219 0.56375 B 4 -0.17036 1.99948 3.16398 0.00691 5.17036 H 5 -0.05880 0.00000 1.05828 0.00052 1.05880 H 6 -0.05880 0.00000 1.05828 0.00052 1.05880 H 7 0.43625 0.00000 0.56156 0.00219 0.56375 H 8 -0.05880 0.00000 1.05828 0.00052 1.05880 ======================================================================= * Total * 0.00000 3.99921 13.97757 0.02322 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97757 ( 99.8398% of 14) Natural Minimal Basis 17.97678 ( 99.8710% of 18) Natural Rydberg Basis 0.02322 ( 0.1290% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.44)2p( 4.52) H 2 1S( 0.56) H 3 1S( 0.56) B 4 [core]2S( 0.85)2p( 2.31) H 5 1S( 1.06) H 6 1S( 1.06) H 7 1S( 0.56) H 8 1S( 1.06) 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 17.95506 0.04494 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95586 ( 99.685% of 14) ================== ============================ Total Lewis 17.95506 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03574 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04494 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99649) BD ( 1) N 1 - H 2 ( 72.14%) 0.8493* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 0.6060 0.0109 0.5465 0.0098 0.3433 0.0045 0.0113 0.0147 0.0133 0.0012 -0.0021 ( 27.86%) 0.5279* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0232 -0.0209 -0.0048 2. (1.99649) BD ( 1) N 1 - H 3 ( 72.14%) 0.8493* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 0.7763 0.0139 -0.2516 -0.0045 -0.3433 -0.0045 0.0067 0.0189 -0.0061 -0.0092 0.0021 ( 27.86%) 0.5279* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0297 0.0096 0.0048 3. (1.99381) BD ( 1) N 1 - B 4 ( 81.89%) 0.9049* N 1 s( 35.31%)p 1.83( 64.69%)d 0.00( 0.00%) -0.0001 -0.5940 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8031 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.11%) 0.4255* B 4 s( 15.47%)p 5.45( 84.27%)d 0.02( 0.26%) -0.0001 -0.3928 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9176 -0.0260 0.0000 0.0000 0.0000 0.0000 -0.0506 4. (1.99649) BD ( 1) N 1 - H 7 ( 72.14%) 0.8493* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 -0.1703 -0.0031 0.7981 0.0143 -0.3433 -0.0045 0.0046 -0.0041 0.0194 0.0104 0.0021 ( 27.86%) 0.5279* H 7 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0065 -0.0305 0.0048 5. (1.99086) BD ( 1) B 4 - H 5 ( 46.87%) 0.6846* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.1698 0.0014 0.7982 -0.0068 -0.2259 -0.0154 -0.0103 0.0008 -0.0039 -0.0231 -0.0157 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0034 -0.0158 0.0080 6. (1.99086) BD ( 1) B 4 - H 6 ( 46.87%) 0.6846* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.7762 -0.0066 -0.2520 0.0021 -0.2259 -0.0154 -0.0149 -0.0038 0.0012 0.0205 -0.0157 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0154 0.0050 0.0080 7. (1.99086) BD ( 1) B 4 - H 8 ( 46.87%) 0.6846* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.6063 0.0052 -0.5462 0.0046 -0.2259 -0.0154 0.0252 0.0030 0.0027 0.0026 -0.0157 ( 53.13%) 0.7289* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0120 0.0108 0.0080 8. (1.99973) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00048) RY*( 1) N 1 s( 59.81%)p 0.63( 37.83%)d 0.04( 2.36%) 0.0000 -0.0191 0.7725 -0.0314 0.0000 0.0000 0.0000 0.0000 0.0350 0.6141 0.0000 0.0000 0.0000 0.0000 -0.1537 11. (0.00032) RY*( 2) N 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0560 0.0000 0.0003 0.0000 0.0000 0.1781 0.9735 0.0004 -0.1296 0.0000 12. (0.00032) RY*( 3) N 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0258 -0.0560 0.0000 0.0000 0.1296 -0.0004 0.9735 0.1781 0.0000 13. (0.00003) RY*( 4) N 1 s( 38.72%)p 1.58( 61.21%)d 0.00( 0.06%) 14. (0.00000) RY*( 5) N 1 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 16. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 17. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 18. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 19. (0.00000) RY*(10) N 1 s( 1.85%)p 0.31( 0.58%)d52.63( 97.57%) 20. (0.00119) RY*( 1) H 2 s( 91.15%)p 0.10( 8.85%) 0.0016 0.9547 -0.0308 -0.0278 0.2946 21. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.6698 -0.7425 -0.0014 22. (0.00021) RY*( 3) H 2 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 0.1019 0.0938 -0.9446 23. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 24. (0.00119) RY*( 1) H 3 s( 91.15%)p 0.10( 8.85%) 0.0016 0.9547 0.0395 -0.0127 0.2946 25. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.3081 0.9513 -0.0014 26. (0.00021) RY*( 3) H 3 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 -0.1322 0.0414 -0.9446 27. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 28. (0.00100) RY*( 1) B 4 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 0.1025 0.2435 0.0000 -0.0747 0.0000 29. (0.00100) RY*( 2) B 4 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0747 0.0000 0.2435 0.1025 0.0000 30. (0.00066) RY*( 3) B 4 s( 1.83%)p51.11( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0554 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0468 0.9661 0.0000 0.0000 0.0000 0.0000 0.2150 31. (0.00002) RY*( 4) B 4 s( 99.00%)p 0.00( 0.14%)d 0.01( 0.87%) 32. (0.00000) RY*( 5) B 4 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 33. (0.00000) RY*( 6) B 4 s( 0.00%)p 1.00( 1.81%)d54.36( 98.19%) 34. (0.00000) RY*( 7) B 4 s( 0.00%)p 1.00( 5.90%)d15.95( 94.10%) 35. (0.00000) RY*( 8) B 4 s( 0.00%)p 1.00( 5.96%)d15.77( 94.04%) 36. (0.00000) RY*( 9) B 4 s( 0.00%)p 1.00( 1.61%)d61.21( 98.39%) 37. (0.00000) RY*(10) B 4 s( 0.75%)p 6.77( 5.07%)d99.99( 94.18%) 38. (0.00014) RY*( 1) H 5 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 -0.0072 0.0339 0.1389 39. (0.00001) RY*( 2) H 5 s( 0.01%)p 1.00( 99.99%) 40. (0.00001) RY*( 3) H 5 s( 0.14%)p99.99( 99.86%) 41. (0.00001) RY*( 4) H 5 s( 1.94%)p50.59( 98.06%) 42. (0.00014) RY*( 1) H 6 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 0.0329 -0.0107 0.1389 43. (0.00001) RY*( 2) H 6 s( 0.13%)p99.99( 99.87%) 44. (0.00001) RY*( 3) H 6 s( 0.01%)p99.99( 99.99%) 45. (0.00001) RY*( 4) H 6 s( 1.94%)p50.59( 98.06%) 46. (0.00119) RY*( 1) H 7 s( 91.15%)p 0.10( 8.85%) 0.0016 0.9547 -0.0087 0.0406 0.2946 47. (0.00022) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 -0.9780 -0.2088 -0.0014 48. (0.00021) RY*( 3) H 7 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 0.0303 -0.1352 -0.9446 49. (0.00001) RY*( 4) H 7 s( 0.10%)p99.99( 99.90%) 50. (0.00014) RY*( 1) H 8 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 -0.0257 -0.0232 0.1389 51. (0.00001) RY*( 2) H 8 s( 0.08%)p99.99( 99.92%) 52. (0.00001) RY*( 3) H 8 s( 0.06%)p99.99( 99.94%) 53. (0.00001) RY*( 4) H 8 s( 1.94%)p50.59( 98.06%) 54. (0.00810) BD*( 1) N 1 - H 2 ( 27.86%) 0.5279* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 -0.4641 0.0081 0.0001 -0.6060 -0.0109 -0.5465 -0.0098 -0.3433 -0.0045 -0.0113 -0.0147 -0.0133 -0.0012 0.0021 ( 72.14%) -0.8493* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0232 0.0209 0.0048 55. (0.00810) BD*( 1) N 1 - H 3 ( 27.86%) 0.5279* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 -0.7763 -0.0139 0.2516 0.0045 0.3433 0.0045 -0.0067 -0.0189 0.0061 0.0092 -0.0021 ( 72.14%) -0.8493* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0297 -0.0096 -0.0048 56. (0.00526) BD*( 1) N 1 - B 4 ( 18.11%) 0.4255* N 1 s( 35.31%)p 1.83( 64.69%)d 0.00( 0.00%) 0.0001 0.5940 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8031 0.0435 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.89%) -0.9049* B 4 s( 15.47%)p 5.45( 84.27%)d 0.02( 0.26%) 0.0001 0.3928 -0.0205 0.0003 0.0000 0.0000 0.0000 0.0000 0.9176 0.0260 0.0000 0.0000 0.0000 0.0000 0.0506 57. (0.00810) BD*( 1) N 1 - H 7 ( 27.86%) 0.5279* N 1 s( 21.54%)p 3.64( 78.40%)d 0.00( 0.05%) 0.0000 0.4641 -0.0081 -0.0001 0.1703 0.0031 -0.7981 -0.0143 0.3433 0.0045 -0.0046 0.0041 -0.0194 -0.0104 -0.0021 ( 72.14%) -0.8493* H 7 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0065 0.0305 -0.0048 58. (0.00206) BD*( 1) B 4 - H 5 ( 53.13%) 0.7289* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.1698 0.0014 0.7982 -0.0068 -0.2259 -0.0154 -0.0103 0.0008 -0.0039 -0.0231 -0.0157 ( 46.87%) -0.6846* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0034 -0.0158 0.0080 59. (0.00206) BD*( 1) B 4 - H 6 ( 53.13%) 0.7289* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.7762 -0.0066 -0.2520 0.0021 -0.2259 -0.0154 -0.0149 -0.0038 0.0012 0.0205 -0.0157 ( 46.87%) -0.6846* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0154 0.0050 0.0080 60. (0.00206) BD*( 1) B 4 - H 8 ( 53.13%) 0.7289* B 4 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.6063 0.0052 -0.5462 0.0046 -0.2259 -0.0154 0.0252 0.0030 0.0027 0.0026 -0.0157 ( 46.87%) -0.6846* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0120 0.0108 0.0080 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 69.0 42.0 67.3 42.0 1.7 -- -- -- 2. BD ( 1) N 1 - H 3 69.0 162.0 67.3 162.0 1.7 -- -- -- 4. BD ( 1) N 1 - H 7 69.0 282.0 67.3 282.0 1.7 -- -- -- 5. BD ( 1) B 4 - H 5 104.6 102.0 106.6 102.0 2.0 -- -- -- 6. BD ( 1) B 4 - H 6 104.6 342.0 106.6 342.0 2.0 -- -- -- 7. BD ( 1) B 4 - H 8 104.6 222.0 106.6 222.0 2.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - H 2 / 56. BD*( 1) N 1 - B 4 0.80 0.94 0.025 2. BD ( 1) N 1 - H 3 / 56. BD*( 1) N 1 - B 4 0.80 0.94 0.025 3. BD ( 1) N 1 - B 4 / 20. RY*( 1) H 2 0.73 1.32 0.028 3. BD ( 1) N 1 - B 4 / 24. RY*( 1) H 3 0.73 1.32 0.028 3. BD ( 1) N 1 - B 4 / 46. RY*( 1) H 7 0.73 1.32 0.028 3. BD ( 1) N 1 - B 4 / 54. BD*( 1) N 1 - H 2 1.47 1.02 0.035 3. BD ( 1) N 1 - B 4 / 55. BD*( 1) N 1 - H 3 1.47 1.02 0.035 3. BD ( 1) N 1 - B 4 / 57. BD*( 1) N 1 - H 7 1.47 1.02 0.035 4. BD ( 1) N 1 - H 7 / 56. BD*( 1) N 1 - B 4 0.80 0.94 0.025 5. BD ( 1) B 4 - H 5 / 56. BD*( 1) N 1 - B 4 0.54 0.61 0.016 5. BD ( 1) B 4 - H 5 / 57. BD*( 1) N 1 - H 7 2.14 0.76 0.036 6. BD ( 1) B 4 - H 6 / 55. BD*( 1) N 1 - H 3 2.14 0.76 0.036 6. BD ( 1) B 4 - H 6 / 56. BD*( 1) N 1 - B 4 0.54 0.61 0.016 7. BD ( 1) B 4 - H 8 / 54. BD*( 1) N 1 - H 2 2.14 0.76 0.036 7. BD ( 1) B 4 - H 8 / 56. BD*( 1) N 1 - B 4 0.54 0.61 0.016 8. CR ( 1) N 1 / 30. RY*( 3) B 4 0.91 14.87 0.104 8. CR ( 1) N 1 / 56. BD*( 1) N 1 - B 4 0.51 14.53 0.077 9. CR ( 1) B 4 / 56. BD*( 1) N 1 - B 4 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) N 1 - H 2 1.99649 -0.67483 56(g) 2. BD ( 1) N 1 - H 3 1.99649 -0.67483 56(g) 3. BD ( 1) N 1 - B 4 1.99381 -0.59757 54(g),55(g),57(g),20(v) 24(v),46(v) 4. BD ( 1) N 1 - H 7 1.99649 -0.67483 56(g) 5. BD ( 1) B 4 - H 5 1.99086 -0.33991 57(v),56(g) 6. BD ( 1) B 4 - H 6 1.99086 -0.33991 55(v),56(g) 7. BD ( 1) B 4 - H 8 1.99086 -0.33991 54(v),56(g) 8. CR ( 1) N 1 1.99973 -14.26067 30(v),56(g) 9. CR ( 1) B 4 1.99947 -6.58896 56(g) 10. RY*( 1) N 1 0.00048 1.25746 11. RY*( 2) N 1 0.00032 2.28877 12. RY*( 3) N 1 0.00032 2.28877 13. RY*( 4) N 1 0.00003 0.95536 14. RY*( 5) N 1 0.00000 3.82304 15. RY*( 6) N 1 0.00000 2.25282 16. RY*( 7) N 1 0.00000 0.76430 17. RY*( 8) N 1 0.00000 0.76592 18. RY*( 9) N 1 0.00000 2.25232 19. RY*( 10) N 1 0.00000 2.29873 20. RY*( 1) H 2 0.00119 0.72049 21. RY*( 2) H 2 0.00022 2.29810 22. RY*( 3) H 2 0.00021 2.15089 23. RY*( 4) H 2 0.00001 2.96052 24. RY*( 1) H 3 0.00119 0.72049 25. RY*( 2) H 3 0.00022 2.29810 26. RY*( 3) H 3 0.00021 2.15089 27. RY*( 4) H 3 0.00001 2.96052 28. RY*( 1) B 4 0.00100 0.54801 29. RY*( 2) B 4 0.00100 0.54801 30. RY*( 3) B 4 0.00066 0.60751 31. RY*( 4) B 4 0.00002 0.82438 32. RY*( 5) B 4 0.00000 3.51435 33. RY*( 6) B 4 0.00000 1.95284 34. RY*( 7) B 4 0.00000 1.63325 35. RY*( 8) B 4 0.00000 1.63556 36. RY*( 9) B 4 0.00000 1.94553 37. RY*( 10) B 4 0.00000 1.83595 38. RY*( 1) H 5 0.00014 0.83251 39. RY*( 2) H 5 0.00001 2.35669 40. RY*( 3) H 5 0.00001 2.88192 41. RY*( 4) H 5 0.00001 2.30123 42. RY*( 1) H 6 0.00014 0.83251 43. RY*( 2) H 6 0.00001 2.85200 44. RY*( 3) H 6 0.00001 2.38661 45. RY*( 4) H 6 0.00001 2.30123 46. RY*( 1) H 7 0.00119 0.72049 47. RY*( 2) H 7 0.00022 2.29810 48. RY*( 3) H 7 0.00021 2.15089 49. RY*( 4) H 7 0.00001 2.96052 50. RY*( 1) H 8 0.00014 0.83251 51. RY*( 2) H 8 0.00001 2.64938 52. RY*( 3) H 8 0.00001 2.58923 53. RY*( 4) H 8 0.00001 2.30123 54. BD*( 1) N 1 - H 2 0.00810 0.41833 55. BD*( 1) N 1 - H 3 0.00810 0.41833 56. BD*( 1) N 1 - B 4 0.00526 0.26728 57. BD*( 1) N 1 - H 7 0.00810 0.41833 58. BD*( 1) B 4 - H 5 0.00206 0.48733 59. BD*( 1) B 4 - H 6 0.00206 0.48733 60. BD*( 1) B 4 - H 8 0.00206 0.48733 ------------------------------- Total Lewis 17.95506 ( 99.7503%) Valence non-Lewis 0.03574 ( 0.1985%) Rydberg non-Lewis 0.00920 ( 0.0511%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -16.7718 -0.2418 -0.0064 0.1514 15.7972 15.8690 Low frequencies --- 263.3158 631.2868 638.1190 Diagonal vibrational polarizability: 2.5450226 2.5450945 5.0434843 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 A A E Frequencies -- 263.3052 631.2867 638.1189 Red. masses -- 1.0078 5.0075 1.0452 Frc consts -- 0.0412 1.1758 0.2507 IR Inten -- 0.0000 14.1326 3.5392 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.36 0.02 -0.04 0.00 2 1 0.30 -0.33 0.00 0.00 0.00 0.36 -0.09 0.19 -0.20 3 1 0.14 0.43 0.00 0.00 0.00 0.36 -0.06 0.19 -0.38 4 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.01 -0.03 0.00 5 1 -0.36 -0.08 0.00 -0.01 0.03 -0.29 -0.05 0.10 0.45 6 1 0.11 0.35 0.00 0.03 -0.01 -0.29 -0.03 0.13 -0.29 7 1 -0.44 -0.09 0.00 0.00 0.00 0.36 -0.07 0.16 0.58 8 1 0.24 -0.27 0.00 -0.02 -0.02 -0.29 -0.07 0.13 -0.16 4 5 6 E E E Frequencies -- 638.1214 1068.7993 1068.8005 Red. masses -- 1.0452 1.3342 1.3342 Frc consts -- 0.2507 0.8980 0.8980 IR Inten -- 3.5416 40.4932 40.4960 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.02 0.00 0.03 0.10 0.00 0.10 -0.03 0.00 2 1 -0.17 -0.06 0.55 0.01 -0.09 0.37 -0.10 0.05 0.25 3 1 -0.17 -0.09 -0.45 -0.03 -0.12 0.03 -0.07 0.01 -0.45 4 5 0.03 0.01 0.00 -0.03 -0.13 0.00 -0.13 0.03 0.00 5 1 -0.14 -0.05 -0.08 0.07 0.05 0.57 0.15 0.01 -0.28 6 1 -0.11 -0.07 -0.35 0.05 0.16 -0.04 0.04 0.00 0.63 7 1 -0.20 -0.07 -0.10 -0.04 -0.07 -0.40 -0.12 0.01 0.20 8 1 -0.11 -0.03 0.43 -0.04 0.09 -0.52 0.11 -0.09 -0.35 7 8 9 A E E Frequencies -- 1195.6376 1203.4393 1203.4404 Red. masses -- 1.1449 1.0609 1.0609 Frc consts -- 0.9643 0.9053 0.9053 IR Inten -- 109.2433 3.4894 3.4891 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.02 0.00 0.01 -0.02 -0.01 0.01 0.01 3 1 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.01 0.01 4 5 0.00 0.00 0.11 -0.07 -0.02 0.00 -0.02 0.07 0.00 5 1 0.04 -0.17 -0.55 0.73 0.14 -0.03 0.05 0.15 0.28 6 1 -0.17 0.05 -0.55 0.03 0.45 -0.23 -0.26 -0.56 -0.17 7 1 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 8 1 0.13 0.12 -0.55 0.12 -0.31 0.26 0.50 -0.47 -0.11 10 11 12 A E E Frequencies -- 1328.5716 1676.1655 1676.1666 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2262 1.7473 1.7473 IR Inten -- 113.5728 27.5591 27.5601 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 0.06 -0.01 0.00 -0.01 -0.06 0.00 2 1 0.16 0.14 -0.53 -0.34 0.51 -0.17 -0.38 0.24 0.23 3 1 -0.20 0.07 -0.53 0.12 -0.12 0.28 0.24 0.70 0.03 4 5 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 7 1 0.04 -0.21 -0.53 -0.65 -0.20 -0.12 0.33 -0.07 -0.26 8 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 13 14 15 A E E Frequencies -- 2472.7386 2533.0139 2533.0146 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6810 4.2250 4.2250 IR Inten -- 67.1191 231.1843 231.1669 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 4 5 0.00 0.00 0.04 -0.01 0.10 0.00 0.10 0.01 0.00 5 1 -0.12 0.55 -0.15 0.16 -0.76 0.21 -0.01 0.11 -0.03 6 1 0.53 -0.17 -0.15 0.28 -0.08 -0.08 -0.69 0.23 0.20 7 1 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 8 1 -0.41 -0.37 -0.15 -0.37 -0.31 -0.13 -0.45 -0.42 -0.17 16 17 18 A E E Frequencies -- 3464.1834 3581.2739 3581.2750 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2614 8.2526 8.2526 IR Inten -- 2.5321 27.9595 27.9618 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 -0.04 -0.07 0.00 -0.07 0.04 0.00 2 1 -0.41 -0.37 -0.18 0.54 0.48 0.27 0.19 0.19 0.10 3 1 0.52 -0.17 -0.18 0.12 -0.06 -0.05 0.72 -0.23 -0.28 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.11 0.54 -0.18 -0.13 0.57 -0.22 0.09 -0.48 0.18 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 5 and mass 11.00931 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55507 103.16218 103.16218 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52733 0.83959 0.83959 Rotational constants (GHZ): 73.49770 17.49421 17.49421 Zero-point vibrational energy 183969.8 (Joules/Mol) 43.96984 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.84 908.28 918.11 918.11 1537.76 (Kelvin) 1537.76 1720.25 1731.48 1731.48 1911.52 2411.63 2411.63 3557.71 3644.44 3644.44 4984.18 5152.65 5152.65 Zero-point correction= 0.070070 (Hartree/Particle) Thermal correction to Energy= 0.073916 Thermal correction to Enthalpy= 0.074860 Thermal correction to Gibbs Free Energy= 0.047605 Sum of electronic and zero-point Energies= -83.154619 Sum of electronic and thermal Energies= -83.150773 Sum of electronic and thermal Enthalpies= -83.149829 Sum of electronic and thermal Free Energies= -83.177084 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.020 57.363 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.606 6.059 3.117 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.126782D-21 -21.896942 -50.419573 Total V=0 0.215346D+11 10.333138 23.792928 Vib (Bot) 0.966047D-32 -32.015002 -73.717266 Vib (Bot) 1 0.736462D+00 -0.132849 -0.305897 Vib (V=0) 0.164088D+01 0.215078 0.495235 Vib (V=0) 1 0.139016D+01 0.143063 0.329416 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192893D+04 3.285316 7.564720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000065 -0.000000112 -0.000160558 2 1 -0.000007221 0.000008223 -0.000002045 3 1 -0.000003521 -0.000010300 -0.000002156 4 5 0.000000016 -0.000000118 0.000219930 5 1 -0.000044182 -0.000010907 -0.000017738 6 1 0.000012427 0.000043650 -0.000017689 7 1 0.000010857 0.000002222 -0.000002074 8 1 0.000031690 -0.000032658 -0.000017669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219930 RMS 0.000058332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. ITU= 0 Eigenvalues --- 0.00264 0.01753 0.01753 0.04241 0.05831 Eigenvalues --- 0.05831 0.08903 0.08903 0.12344 0.14022 Eigenvalues --- 0.14022 0.19788 0.30432 0.50901 0.50901 Eigenvalues --- 0.61196 0.94791 0.94792 Angle between quadratic step and forces= 50.46 degrees. ClnCor: largest displacement from symmetrization is 4.27D-06 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.58D-16 for atom 6. TrRot= 0.000000 0.000000 0.000033 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.38225 -0.00016 0.00000 -0.00064 -0.00060 1.38165 X2 -1.20308 -0.00001 0.00000 0.00024 0.00024 -1.20284 Y2 1.33415 0.00001 0.00000 0.00023 0.00023 1.33439 Z2 2.07264 0.00000 0.00000 -0.00056 -0.00052 2.07212 X3 -0.55387 0.00000 0.00000 -0.00032 -0.00032 -0.55419 Y3 -1.70897 -0.00001 0.00000 0.00009 0.00009 -1.70888 Z3 2.07264 0.00000 0.00000 -0.00056 -0.00052 2.07212 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -1.77090 0.00022 0.00000 0.00106 0.00109 -1.76981 X5 -2.16383 -0.00004 0.00000 -0.00002 -0.00002 -2.16385 Y5 -0.46039 -0.00001 0.00000 -0.00028 -0.00028 -0.46067 Z5 -2.34640 -0.00002 0.00000 0.00033 0.00036 -2.34604 X6 0.68320 0.00001 0.00000 -0.00023 -0.00023 0.68297 Y6 2.10413 0.00004 0.00000 0.00016 0.00016 2.10428 Z6 -2.34640 -0.00002 0.00000 0.00033 0.00036 -2.34604 X7 1.75695 0.00001 0.00000 0.00008 0.00008 1.75703 Y7 0.37482 0.00000 0.00000 -0.00032 -0.00032 0.37450 Z7 2.07264 0.00000 0.00000 -0.00056 -0.00052 2.07212 X8 1.48063 0.00003 0.00000 0.00025 0.00025 1.48088 Y8 -1.64373 -0.00003 0.00000 0.00012 0.00012 -1.64361 Z8 -2.34640 -0.00002 0.00000 0.00033 0.00036 -2.34604 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001091 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-1.666955D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-126|Freq|RB3LYP|6-31G(d,p)|B1H6N1|SM6416|10 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Title Card Required||0,1|N,0.,0.,0.731455|H,-0.636641,0.706004,1.0967 95|H,-0.2930968992,-0.9043492791,1.096795|B,0.,0.,-0.937118|H,-1.14504 8,-0.24363,-1.24166|H,0.3615342309,1.1134556566,-1.24166|H,0.929737899 2,0.1983452791,1.096795|H,0.7835137691,-0.8698256566,-1.24166||Version =EM64W-G09RevD.01|State=1-A|HF=-83.2246896|RMSD=6.065e-009|RMSF=5.833e -005|ZeroPoint=0.0700704|Thermal=0.0739162|Dipole=0.,0.,2.1885387|Dipo leDeriv=-0.1988135,0.0000487,0.0000232,0.0000056,-0.198815,-0.0000174, -0.0000072,-0.0000139,-0.6936902,0.1895195,0.0158316,0.0248662,0.01584 05,0.186234,-0.0276042,0.0405147,-0.0449492,0.1662067,0.2007715,-0.009 344,0.0114742,-0.0093364,0.1749884,0.0353428,0.0186655,0.0575552,0.166 1994,0.3993954,-0.0000037,0.0000123,0.0000621,0.3993731,0.0000009,0.00 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-0.03218266,0.03574482,0.05016633||0.00000007,0.00000011,0.00016056,0. 00000722,-0.00000822,0.00000205,0.00000352,0.00001030,0.00000216,-0.00 000002,0.00000012,-0.00021993,0.00004418,0.00001091,0.00001774,-0.0000 1243,-0.00004365,0.00001769,-0.00001086,-0.00000222,0.00000207,-0.0000 3169,0.00003266,0.00001767|||@ THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 17:30:24 2018.