Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5344. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\iem15\2ndyearlab\ISM_nh3bh3_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; ------------------------ NH3BH3 frequency and MOs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.73146 H 0.1977 -0.92988 1.09679 H 0.70645 0.63615 1.09679 B 0. 0. -0.93712 H 1.1132 -0.36233 -1.24166 H -0.87038 -0.7829 -1.24166 H -0.24282 1.14522 -1.24166 H -0.90415 0.29373 1.09679 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 0.197697 -0.929876 1.096794 3 1 0 0.706448 0.636149 1.096794 4 5 0 0.000000 0.000000 -0.937118 5 1 0 1.113200 -0.362325 -1.241658 6 1 0 -0.870382 -0.782897 -1.241658 7 1 0 -0.242817 1.145222 -1.241658 8 1 0 -0.904145 0.293727 1.096794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018443 0.000000 3 H 1.018443 1.646591 0.000000 4 B 1.668573 2.245117 2.245117 0.000000 5 H 2.294269 2.574610 2.575025 1.209644 0.000000 6 H 2.294268 2.575025 3.157284 1.209643 2.027678 7 H 2.294269 3.157284 2.574610 1.209644 2.027678 8 H 1.018443 1.646590 1.646591 2.245117 3.157284 6 7 8 6 H 0.000000 7 H 2.027679 0.000000 8 H 2.574610 2.575025 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 0.929876 0.197697 1.096794 3 1 0 -0.636149 0.706448 1.096794 4 5 0 0.000000 0.000000 -0.937118 5 1 0 0.362325 1.113200 -1.241658 6 1 0 0.782897 -0.870383 -1.241658 7 1 0 -1.145222 -0.242817 -1.241658 8 1 0 -0.293727 -0.904145 1.096794 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976023 17.4942235 17.4942235 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 40.4356953317 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) = -83.2246895492 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= 2.36D-01 1.33D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.45D-03 1.47D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.06D-06 6.76D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.52D-09 2.94D-05. 6 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 5.80D-12 5.91D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 3.90D-15 1.16D-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 1.76103 1.76103 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 2.69206 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 -- 4.11347 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 0.47530 0.13768 4 2PY 0.00000 0.00000 0.00000 -0.13768 0.47530 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 0.24307 0.07041 8 3PY 0.00000 0.00000 0.00000 -0.07041 0.24307 9 3PZ -0.00033 -0.00171 0.02085 0.00000 0.00000 10 4XX -0.00828 -0.00020 -0.00880 0.00763 0.00982 11 4YY -0.00828 -0.00020 -0.00880 -0.00763 -0.00982 12 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.01134 -0.00880 14 4XZ 0.00000 0.00000 0.00000 0.01869 0.00541 15 4YZ 0.00000 0.00000 0.00000 -0.00541 0.01869 16 2 H 1S 0.00022 0.00012 0.13834 0.24162 0.12932 17 2S -0.00040 0.00134 0.01201 0.13628 0.07294 18 3PX 0.00008 -0.00013 -0.01806 -0.00687 -0.00655 19 3PY 0.00002 -0.00003 -0.00384 -0.00733 0.00958 20 3PZ 0.00003 -0.00023 -0.00528 -0.00577 -0.00309 21 3 H 1S 0.00022 0.00012 0.13834 -0.23281 0.14459 22 2S -0.00040 0.00134 0.01201 -0.13131 0.08155 23 3PX -0.00005 0.00009 0.01236 -0.00054 0.01099 24 3PY 0.00006 -0.00010 -0.01372 0.01020 0.00326 25 3PZ 0.00003 -0.00023 -0.00528 0.00555 -0.00345 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 0.04550 0.01318 29 2PY 0.00000 0.00000 0.00000 -0.01318 0.04550 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 -0.00172 -0.00050 33 3PY 0.00000 0.00000 0.00000 0.00050 -0.00172 34 3PZ -0.00024 -0.00134 -0.00933 0.00000 0.00000 35 4XX 0.00000 -0.00921 -0.00342 -0.00048 -0.00062 36 4YY 0.00000 -0.00921 -0.00342 0.00048 0.00062 37 4ZZ 0.00046 -0.00924 0.01342 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 -0.00072 0.00056 39 4XZ 0.00000 0.00000 0.00000 0.00700 0.00203 40 4YZ 0.00000 0.00000 0.00000 -0.00203 0.00700 41 5 H 1S 0.00004 -0.00063 0.00783 0.00066 0.02017 42 2S 0.00008 0.00507 0.00792 0.00063 0.01932 43 3PX 0.00000 -0.00009 -0.00041 0.00086 -0.00017 44 3PY -0.00001 -0.00028 -0.00127 -0.00029 -0.00041 45 3PZ -0.00002 0.00009 0.00083 0.00002 0.00059 46 6 H 1S 0.00004 -0.00063 0.00783 0.01714 -0.01066 47 2S 0.00008 0.00507 0.00792 0.01642 -0.01021 48 3PX -0.00001 -0.00020 -0.00090 0.00010 0.00073 49 3PY 0.00001 0.00022 0.00100 0.00060 0.00034 50 3PZ -0.00002 0.00009 0.00083 0.00050 -0.00031 51 7 H 1S 0.00004 -0.00063 0.00783 -0.01780 -0.00951 52 2S 0.00008 0.00507 0.00792 -0.01705 -0.00911 53 3PX 0.00001 0.00029 0.00131 -0.00029 -0.00037 54 3PY 0.00000 0.00006 0.00028 -0.00050 0.00074 55 3PZ -0.00002 0.00009 0.00083 -0.00052 -0.00028 56 8 H 1S 0.00022 0.00012 0.13834 -0.00881 -0.27391 57 2S -0.00040 0.00134 0.01201 -0.00497 -0.15449 58 3PX -0.00002 0.00004 0.00571 0.01148 -0.00326 59 3PY -0.00008 0.00012 0.01756 -0.00405 -0.00877 60 3PZ 0.00003 -0.00023 -0.00528 0.00021 0.00654 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 -0.03900 -0.06038 0.00000 4 2PY 0.00000 0.00000 -0.06038 0.03900 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 -0.01266 -0.01958 0.00001 8 3PY 0.00000 0.00000 -0.01958 0.01266 -0.00001 9 3PZ 0.24638 0.25635 0.00000 0.00000 0.30109 10 4XX 0.00143 -0.00034 -0.00516 -0.00200 -0.04115 11 4YY 0.00143 -0.00034 0.00516 0.00200 -0.04115 12 4ZZ -0.00291 0.01055 0.00000 0.00000 -0.02856 13 4XY 0.00000 0.00000 0.00231 -0.00596 0.00000 14 4XZ 0.00000 0.00000 -0.00860 -0.01332 0.00000 15 4YZ 0.00000 0.00000 -0.01332 0.00860 0.00000 16 2 H 1S 0.06595 0.04114 -0.04670 -0.04694 -0.06477 17 2S 0.03290 0.06124 -0.04910 -0.04937 -0.84316 18 3PX -0.00599 -0.00288 0.00101 0.00051 -0.01165 19 3PY -0.00127 -0.00061 -0.00103 0.00135 -0.00248 20 3PZ 0.00819 0.00996 -0.00159 -0.00160 -0.00242 21 3 H 1S 0.06595 0.04114 -0.01730 0.06391 -0.06477 22 2S 0.03290 0.06124 -0.01821 0.06721 -0.84313 23 3PX 0.00409 0.00197 -0.00143 0.00037 0.00797 24 3PY -0.00455 -0.00219 -0.00090 -0.00109 -0.00885 25 3PZ 0.00819 0.00996 -0.00059 0.00218 -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 0.20312 0.31455 0.00000 29 2PY 0.00000 0.00000 0.31455 -0.20312 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 0.08529 0.13207 0.00000 33 3PY 0.00000 0.00000 0.13207 -0.08528 0.00000 34 3PZ -0.01272 -0.05002 0.00000 0.00000 -0.22386 35 4XX 0.00310 0.01770 -0.01957 -0.00760 -0.00123 36 4YY 0.00310 0.01770 0.01957 0.00760 -0.00123 37 4ZZ -0.01024 -0.03163 0.00000 0.00000 -0.00570 38 4XY 0.00000 0.00000 0.00878 -0.02260 0.00000 39 4XZ 0.00000 0.00000 -0.00323 -0.00501 0.00000 40 4YZ 0.00000 0.00000 -0.00501 0.00323 0.00000 41 5 H 1S -0.10033 0.13717 0.26285 -0.06956 0.01758 42 2S -0.07606 0.14657 0.30745 -0.08137 -0.10514 43 3PX 0.00227 -0.00185 -0.00035 0.00543 -0.00052 44 3PY 0.00696 -0.00569 -0.00557 -0.00026 -0.00158 45 3PZ -0.00295 -0.00066 0.00478 -0.00127 -0.00460 46 6 H 1S -0.10033 0.13717 -0.07118 0.26241 0.01758 47 2S -0.07606 0.14657 -0.08326 0.30695 -0.10514 48 3PX 0.00490 -0.00400 0.00487 -0.00255 -0.00111 49 3PY -0.00545 0.00445 0.00241 0.00496 0.00124 50 3PZ -0.00295 -0.00066 -0.00130 0.00478 -0.00460 51 7 H 1S -0.10033 0.13717 -0.19166 -0.19285 0.01758 52 2S -0.07606 0.14657 -0.22419 -0.22558 -0.10514 53 3PX -0.00717 0.00586 -0.00465 -0.00309 0.00163 54 3PY -0.00152 0.00124 0.00295 -0.00456 0.00035 55 3PZ -0.00295 -0.00066 -0.00349 -0.00351 -0.00460 56 8 H 1S 0.06595 0.04114 0.06400 -0.01697 -0.06477 57 2S 0.03290 0.06123 0.06731 -0.01783 -0.84316 58 3PX 0.00189 0.00091 -0.00009 -0.00167 0.00368 59 3PY 0.00582 0.00280 0.00114 0.00025 0.01132 60 3PZ 0.00819 0.00996 0.00218 -0.00058 -0.00242 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 0.05901 -0.41042 0.00000 0.00304 0.00449 4 2PY 0.41042 0.05901 0.00000 0.00449 -0.00304 5 2PZ 0.00000 0.00000 0.33398 0.00000 0.00001 6 3S 0.00001 0.00001 -0.17842 -0.00001 0.00000 7 3PX 0.14223 -0.98889 0.00000 0.10350 0.16313 8 3PY 0.98890 0.14223 0.00001 0.16313 -0.10349 9 3PZ 0.00000 0.00000 0.80227 0.00000 0.00001 10 4XX -0.00874 0.00900 -0.00653 0.00168 0.00065 11 4YY 0.00874 -0.00900 -0.00653 -0.00168 -0.00066 12 4ZZ 0.00000 0.00000 0.03142 0.00000 0.00000 13 4XY 0.01039 0.01010 0.00000 -0.00076 0.00194 14 4XZ -0.00009 0.00067 0.00000 0.01899 0.03003 15 4YZ -0.00067 -0.00009 0.00000 0.03003 -0.01899 16 2 H 1S -0.04784 0.13015 -0.04234 0.03798 0.03891 17 2S -0.54250 1.47578 -0.43330 0.07238 0.07485 18 3PX -0.00315 0.00366 -0.00201 0.00047 0.00090 19 3PY 0.00716 0.00366 -0.00043 0.00114 -0.00082 20 3PZ -0.00197 0.00536 0.00401 0.01290 0.01323 21 3 H 1S -0.08880 -0.10651 -0.04234 0.01471 -0.05235 22 2S -1.00682 -1.20771 -0.43331 0.02866 -0.10011 23 3PX 0.00664 -0.00151 0.00137 0.00083 0.00093 24 3PY 0.00200 -0.00614 -0.00153 0.00112 -0.00045 25 3PZ -0.00366 -0.00438 0.00401 0.00501 -0.01779 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 0.00454 -0.03205 0.00000 -0.16175 -0.25575 29 2PY 0.03205 0.00454 -0.00001 -0.25574 0.16176 30 2PZ 0.00000 0.00000 0.36119 -0.00001 0.00000 31 3S 0.00000 0.00000 0.17167 0.00010 -0.00003 32 3PX -0.02049 0.13948 0.00000 -1.01298 -1.60104 33 3PY -0.13948 -0.02049 -0.00006 -1.60105 1.01297 34 3PZ -0.00001 -0.00001 1.36168 -0.00003 0.00002 35 4XX -0.00288 0.00296 0.01404 -0.01561 -0.00623 36 4YY 0.00288 -0.00296 0.01404 0.01562 0.00623 37 4ZZ 0.00000 0.00000 -0.00819 0.00000 0.00000 38 4XY 0.00342 0.00333 0.00000 0.00720 -0.01803 39 4XZ 0.00088 -0.00610 0.00000 -0.00759 -0.01201 40 4YZ 0.00610 0.00088 0.00000 -0.01201 0.00759 41 5 H 1S -0.00711 0.00125 0.04528 0.10093 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0.00000 0.00000 0.00002 30 2PZ -0.00050 -0.00458 0.00000 -0.00001 0.00017 31 3S -0.00121 0.00178 -0.00002 -0.00002 -0.00002 32 3PX -0.00089 -0.00198 0.00000 -0.00001 0.00002 33 3PY -0.00110 -0.00245 -0.00001 0.00000 0.00002 34 3PZ -0.00164 -0.00304 -0.00002 -0.00003 0.00010 35 4XX 0.00000 0.00015 0.00000 0.00000 0.00000 36 4YY 0.00000 0.00020 0.00000 0.00000 0.00000 37 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 38 4XY 0.00001 0.00004 0.00000 0.00000 0.00000 39 4XZ 0.00003 0.00008 0.00000 0.00000 0.00000 40 4YZ 0.00004 0.00009 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 0.00000 -0.00016 0.00000 0.00000 0.00000 52 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 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 -0.00092 -0.00633 -0.00002 0.00024 0.00000 57 2S -0.00633 -0.00860 -0.00007 0.00024 0.00000 58 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 59 3PY 0.00019 0.00009 0.00000 0.00003 0.00000 60 3PZ 0.00000 0.00000 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 0.00748 0.07065 0.00484 42 2S -0.00450 0.04453 0.00804 0.07594 0.00518 43 3PX -0.00001 0.00013 0.00033 0.00030 0.00002 44 3PY -0.00009 0.00118 0.00030 0.00082 0.00016 45 3PZ -0.00001 0.00008 0.00004 0.00037 0.00009 46 6 H 1S -0.00165 0.02554 0.03494 0.04319 0.00484 47 2S -0.00450 0.04453 0.03756 0.04642 0.00518 48 3PX -0.00004 0.00059 -0.00002 0.00087 0.00008 49 3PY -0.00005 0.00072 0.00087 0.00004 0.00010 50 3PZ -0.00001 0.00008 0.00018 0.00023 0.00009 51 7 H 1S -0.00165 0.02554 0.07477 0.00336 0.00484 52 2S -0.00450 0.04453 0.08037 0.00361 0.00518 53 3PX -0.00009 0.00125 0.00101 0.00014 0.00017 54 3PY 0.00000 0.00006 0.00014 0.00046 0.00001 55 3PZ -0.00001 0.00008 0.00039 0.00002 0.00009 56 8 H 1S 0.00000 -0.00011 -0.00003 -0.00028 -0.00050 57 2S 0.00001 0.00067 -0.00023 -0.00222 -0.00458 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 60 3PZ 0.00000 0.00002 0.00000 0.00003 0.00017 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 0.00551 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 0.00364 0.03432 0.00131 -0.00064 42 2S 0.04355 0.00576 0.05441 0.00202 -0.00223 43 3PX 0.00005 0.00020 0.00005 0.00000 -0.00001 44 3PY 0.00044 0.00005 0.00000 0.00002 -0.00001 45 3PZ 0.00002 0.00001 0.00006 0.00002 -0.00001 46 6 H 1S 0.02295 0.01698 0.02098 0.00131 0.00074 47 2S 0.04355 0.02691 0.03326 0.00202 0.00126 48 3PX 0.00022 0.00001 0.00015 0.00001 0.00001 49 3PY 0.00027 0.00015 -0.00001 0.00001 -0.00001 50 3PZ 0.00002 0.00003 0.00004 0.00002 -0.00001 51 7 H 1S 0.02295 0.03633 0.00163 0.00131 0.00623 52 2S 0.04355 0.05758 0.00259 0.00202 0.00768 53 3PX 0.00046 0.00002 0.00003 0.00002 0.00012 54 3PY 0.00002 0.00003 0.00024 0.00000 0.00000 55 3PZ 0.00002 0.00007 0.00000 0.00002 0.00002 56 8 H 1S -0.00121 -0.00019 -0.00180 -0.00164 0.00000 57 2S 0.00178 -0.00042 -0.00401 -0.00304 0.00001 58 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 59 3PY -0.00004 0.00000 0.00000 -0.00004 0.00000 60 3PZ -0.00002 0.00000 0.00004 0.00010 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 0.00547 -0.00074 0.00138 0.00004 0.00042 42 2S 0.00694 -0.00269 0.00054 0.00002 0.00017 43 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 44 3PY 0.00010 -0.00002 0.00002 0.00000 0.00001 45 3PZ 0.00002 -0.00001 0.00001 0.00000 -0.00001 46 6 H 1S 0.00154 -0.00074 0.00393 0.00021 0.00025 47 2S 0.00245 -0.00269 0.00153 0.00008 0.00010 48 3PX -0.00001 -0.00001 0.00003 0.00000 0.00001 49 3PY 0.00002 -0.00001 0.00003 0.00001 0.00000 50 3PZ 0.00000 -0.00001 0.00003 0.00000 -0.00001 51 7 H 1S -0.00067 -0.00074 0.00065 0.00044 0.00002 52 2S -0.00269 -0.00269 0.00026 0.00018 0.00001 53 3PX -0.00001 -0.00002 0.00001 0.00001 0.00000 54 3PY 0.00000 0.00000 -0.00006 0.00000 0.00000 55 3PZ -0.00001 -0.00001 0.00001 -0.00001 0.00000 56 8 H 1S 0.00001 0.00000 0.00000 0.00001 0.00006 57 2S 0.00036 -0.00058 0.00001 0.00002 0.00016 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 0.00002 0.00000 0.00000 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 0.00008 44 3PY 0.00000 0.00000 0.00000 0.00023 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 46 6 H 1S -0.00010 -0.00300 0.00000 0.00001 0.00000 47 2S -0.00300 -0.01433 0.00004 0.00014 0.00000 48 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 49 3PY 0.00002 0.00020 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S -0.00010 -0.00300 0.00001 0.00000 0.00000 52 2S -0.00300 -0.01433 0.00017 0.00001 0.00000 53 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 54 3PY 0.00001 0.00015 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 57 2S 0.00026 0.00292 0.00000 0.00000 0.00000 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 46 47 48 49 50 46 6 H 1S 0.20656 47 2S 0.15096 0.25776 48 3PX 0.00000 0.00000 0.00014 49 3PY 0.00000 0.00000 0.00000 0.00016 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 51 7 H 1S -0.00010 -0.00300 0.00002 0.00000 0.00000 52 2S -0.00300 -0.01433 0.00020 -0.00003 0.00000 53 3PX 0.00001 0.00012 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00006 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 57 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 58 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20656 52 2S 0.15096 0.25776 53 3PX 0.00000 0.00000 0.00024 54 3PY 0.00000 0.00000 0.00000 0.00007 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 56 8 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 57 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 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 -0.00002 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20934 57 2S 0.07020 0.06744 58 3PX 0.00000 0.00000 0.00036 59 3PY 0.00000 0.00000 0.00000 0.00089 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 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 0.01285 19 3PY 0.00456 20 3PZ 0.00657 21 3 H 1S 0.50810 22 2S 0.16567 23 3PX 0.00823 24 3PY 0.00918 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 0.00132 44 3PY 0.00339 45 3PZ 0.00090 46 6 H 1S 0.52257 47 2S 0.58870 48 3PX 0.00222 49 3PY 0.00249 50 3PZ 0.00090 51 7 H 1S 0.52257 52 2S 0.58870 53 3PX 0.00353 54 3PY 0.00119 55 3PZ 0.00090 56 8 H 1S 0.50810 57 2S 0.16567 58 3PX 0.00503 59 3PY 0.01237 60 3PZ 0.00657 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 3.581970 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 -0.027544 0.003397 -0.001438 0.417399 -0.020048 -0.020048 8 H 0.338528 -0.021356 -0.021356 -0.017515 0.003397 -0.001438 7 8 1 N -0.027544 0.338528 2 H 0.003397 -0.021356 3 H -0.001438 -0.021356 4 B 0.417399 -0.017515 5 H -0.020048 0.003397 6 H -0.020048 -0.001438 7 H 0.766605 -0.001433 8 H -0.001433 0.418921 Mulliken charges: 1 1 N -0.591752 2 H 0.302252 3 H 0.302252 4 B 0.035668 5 H -0.116891 6 H -0.116891 7 H -0.116891 8 H 0.302252 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 -0.363778 2 H 0.180651 3 H 0.180654 4 B 0.527748 5 H -0.235316 6 H -0.235304 7 H -0.235320 8 H 0.180654 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.178180 4 B -0.178192 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= 1.2873 YYY= -0.9346 ZZZ= 18.3852 XYY= -1.2873 XXY= 0.9346 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= -106.7296 XXXY= 0.0000 XXXZ= 0.6340 YYYX= 0.0000 YYYZ= -0.4617 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4266 XXZZ= -23.5218 YYZZ= -23.5218 XXYZ= 0.4617 YYXZ= -0.6340 ZZXY= 0.0000 N-N= 4.043569533165D+01 E-N=-2.729595701366D+02 KE= 8.236793596177D+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 1.854170 4 O -0.547841 1.348051 5 O -0.547840 1.348051 6 O -0.503706 1.215900 7 O -0.346798 1.214798 8 O -0.267058 0.723384 9 O -0.267058 0.723384 10 V 0.028181 1.063340 11 V 0.105903 1.055919 12 V 0.105903 1.055921 13 V 0.185558 1.079666 14 V 0.220718 0.666362 15 V 0.220719 0.666366 16 V 0.249631 1.206567 17 V 0.454919 1.389424 18 V 0.454920 1.389419 19 V 0.478559 1.641132 20 V 0.652905 1.724185 21 V 0.652906 1.724184 22 V 0.668657 2.061173 23 V 0.788764 2.226964 24 V 0.801461 2.818077 25 V 0.801462 2.818076 26 V 0.887456 2.303819 27 V 0.956722 2.076611 28 V 0.956723 2.076612 29 V 0.999635 2.325403 30 V 1.185005 2.115822 31 V 1.185006 2.115822 32 V 1.441459 2.589674 33 V 1.548930 2.505646 34 V 1.548931 2.505645 35 V 1.660654 2.851232 36 V 1.761034 2.730503 37 V 1.761035 2.730503 38 V 2.005247 2.906658 39 V 2.086550 2.772382 40 V 2.181208 3.442072 41 V 2.181208 3.442072 42 V 2.270517 3.109894 43 V 2.270518 3.109895 44 V 2.294332 3.614316 45 V 2.443379 3.302098 46 V 2.443380 3.302099 47 V 2.448021 3.174401 48 V 2.692063 3.490584 49 V 2.692064 3.490584 50 V 2.724538 3.721861 51 V 2.906840 3.974367 52 V 2.906840 3.974367 53 V 3.040986 4.392925 54 V 3.163947 5.630637 55 V 3.219346 4.595018 56 V 3.219347 4.595017 57 V 3.401977 5.213141 58 V 3.401979 5.213141 59 V 3.636839 7.739166 60 V 4.113465 9.216908 Total kinetic energy from orbitals= 8.236793596177D+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: NH3BH3 frequency and MOs 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 0.79999 11 N 1 dxy Ryd( 3d) 0.00029 2.38774 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 2.30061 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) 0.00055 2.88838 19 H 2 py Ryd( 2p) 0.00024 2.32478 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) 0.00037 2.57436 24 H 3 py Ryd( 2p) 0.00041 2.63880 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 1.70329 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) 0.00004 2.38667 44 H 5 py Ryd( 2p) 0.00026 2.84954 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) 0.00014 2.58789 49 H 6 py Ryd( 2p) 0.00016 2.64831 50 H 6 pz Ryd( 2p) 0.00008 2.33629 51 H 7 S Val( 1S) 1.05828 0.04403 52 H 7 S Ryd( 2S) 0.00014 0.80205 53 H 7 px Ryd( 2p) 0.00027 2.87975 54 H 7 py Ryd( 2p) 0.00003 2.35646 55 H 7 pz Ryd( 2p) 0.00008 2.33629 56 H 8 S Val( 1S) 0.56156 0.09995 57 H 8 S Ryd( 2S) 0.00110 0.55191 58 H 8 px Ryd( 2p) 0.00025 2.35700 59 H 8 py Ryd( 2p) 0.00053 2.85616 60 H 8 pz Ryd( 2p) 0.00031 2.37506 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 -0.05880 0.00000 1.05828 0.00052 1.05880 H 8 0.43625 0.00000 0.56156 0.00219 0.56375 ======================================================================= * 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( 1.06) H 8 1S( 0.56) 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 0.7982 0.0143 0.1697 0.0030 0.3433 0.0045 0.0046 0.0194 0.0041 0.0104 -0.0021 ( 27.86%) 0.5279* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0305 -0.0065 -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 -0.5461 -0.0098 0.6064 0.0109 0.3433 0.0045 -0.0113 -0.0133 0.0148 -0.0012 -0.0021 ( 27.86%) 0.5279* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0209 -0.0232 -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 8 ( 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 0.2521 0.0045 0.7761 0.0139 -0.3433 -0.0045 -0.0067 0.0061 0.0189 0.0092 0.0021 ( 27.86%) 0.5279* H 8 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0096 -0.0297 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 0.2526 -0.0021 0.7760 -0.0066 -0.2259 -0.0154 0.0149 -0.0012 -0.0038 -0.0205 -0.0157 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0050 -0.0154 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 0.5457 -0.0046 -0.6067 0.0052 -0.2259 -0.0154 -0.0252 -0.0027 0.0030 -0.0027 -0.0157 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0108 0.0120 0.0080 7. (1.99086) BD ( 1) B 4 - H 7 ( 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 -0.7983 0.0068 -0.1693 0.0014 -0.2259 -0.0154 0.0103 0.0039 0.0008 0.0232 -0.0157 ( 53.13%) 0.7289* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0158 0.0034 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 0.0004 0.0000 0.0000 0.1294 0.9735 -0.0007 0.1783 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 -0.0004 -0.0258 -0.0560 0.0000 0.0000 -0.1783 0.0007 0.9735 0.1294 0.0000 13. (0.00003) RY*( 4) N 1 s( 38.73%)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 0.00( 0.01%)d 1.00( 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( 99.69%)d 0.00( 0.31%) 18. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 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 -0.0406 -0.0087 0.2946 21. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.2081 -0.9781 -0.0014 22. (0.00021) RY*( 3) H 2 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 0.1352 0.0302 -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 0.0278 -0.0308 0.2946 25. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.7430 0.6693 -0.0014 26. (0.00021) RY*( 3) H 3 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 -0.0938 0.1020 -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 -0.0001 0.0000 0.0000 0.0745 0.2435 0.0000 0.1026 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 0.0001 0.0133 0.9615 0.0000 0.0000 -0.1026 0.0000 0.2435 0.0745 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( 5.96%)d15.78( 94.04%) 35. (0.00000) RY*( 8) B 4 s( 0.00%)p 1.00( 5.90%)d15.95( 94.10%) 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 0.0107 0.0329 0.1389 39. (0.00001) RY*( 2) H 5 s( 0.01%)p99.99( 99.99%) 40. (0.00001) RY*( 3) H 5 s( 0.13%)p99.99( 99.87%) 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 0.0232 -0.0257 0.1389 43. (0.00001) RY*( 2) H 6 s( 0.06%)p99.99( 99.94%) 44. (0.00001) RY*( 3) H 6 s( 0.08%)p99.99( 99.92%) 45. (0.00001) RY*( 4) H 6 s( 1.94%)p50.59( 98.06%) 46. (0.00014) RY*( 1) H 7 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 -0.0339 -0.0072 0.1389 47. (0.00001) RY*( 2) H 7 s( 0.14%)p99.99( 99.86%) 48. (0.00001) RY*( 3) H 7 s( 0.01%)p 1.00( 99.99%) 49. (0.00001) RY*( 4) H 7 s( 1.94%)p50.59( 98.06%) 50. (0.00119) RY*( 1) H 8 s( 91.15%)p 0.10( 8.85%) 0.0016 0.9547 0.0128 0.0395 0.2946 51. (0.00022) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 -0.9511 0.3088 -0.0014 52. (0.00021) RY*( 3) H 8 s( 8.85%)p10.30( 91.15%) 0.0002 0.2975 -0.0414 -0.1322 -0.9446 53. (0.00001) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 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 -0.7982 -0.0143 -0.1697 -0.0030 -0.3433 -0.0045 -0.0046 -0.0194 -0.0041 -0.0104 0.0021 ( 72.14%) -0.8493* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0305 0.0065 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 0.5461 0.0098 -0.6064 -0.0109 -0.3433 -0.0045 0.0113 0.0133 -0.0148 0.0012 0.0021 ( 72.14%) -0.8493* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0209 0.0232 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 8 ( 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 -0.2521 -0.0045 -0.7761 -0.0139 0.3433 0.0045 0.0067 -0.0061 -0.0189 -0.0092 -0.0021 ( 72.14%) -0.8493* H 8 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0096 0.0297 -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 0.2526 -0.0021 0.7760 -0.0066 -0.2259 -0.0154 0.0149 -0.0012 -0.0038 -0.0205 -0.0157 ( 46.87%) -0.6846* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0050 -0.0154 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 0.5457 -0.0046 -0.6067 0.0052 -0.2259 -0.0154 -0.0252 -0.0027 0.0030 -0.0027 -0.0157 ( 46.87%) -0.6846* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0108 0.0120 0.0080 60. (0.00206) BD*( 1) B 4 - H 7 ( 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 -0.7983 0.0068 -0.1693 0.0014 -0.2259 -0.0154 0.0103 0.0039 0.0008 0.0232 -0.0157 ( 46.87%) -0.6846* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0158 0.0034 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 12.0 67.3 12.0 1.7 -- -- -- 2. BD ( 1) N 1 - H 3 69.0 132.0 67.3 132.0 1.7 -- -- -- 4. BD ( 1) N 1 - H 8 69.0 252.0 67.3 252.0 1.7 -- -- -- 5. BD ( 1) B 4 - H 5 104.6 72.0 106.6 72.0 2.0 -- -- -- 6. BD ( 1) B 4 - H 6 104.6 312.0 106.6 312.0 2.0 -- -- -- 7. BD ( 1) B 4 - H 7 104.6 192.0 106.6 192.0 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 / 50. RY*( 1) H 8 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 8 1.47 1.02 0.035 4. BD ( 1) N 1 - H 8 / 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 8 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 7 / 54. BD*( 1) N 1 - H 2 2.14 0.76 0.036 7. BD ( 1) B 4 - H 7 / 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),50(v) 4. BD ( 1) N 1 - H 8 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 7 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 2.25338 16. RY*( 7) N 1 0.00000 0.76430 17. RY*( 8) N 1 0.00000 0.76432 18. RY*( 9) N 1 0.00000 2.25337 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 2.15088 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 1.63551 35. RY*( 8) B 4 0.00000 1.63329 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 2.38683 40. RY*( 3) H 5 0.00001 2.85178 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 2.58911 44. RY*( 3) H 6 0.00001 2.64950 45. RY*( 4) H 6 0.00001 2.30123 46. RY*( 1) H 7 0.00014 0.83251 47. RY*( 2) H 7 0.00001 2.88207 48. RY*( 3) H 7 0.00001 2.35654 49. RY*( 4) H 7 0.00001 2.30123 50. RY*( 1) H 8 0.00119 0.72049 51. RY*( 2) H 8 0.00022 2.29810 52. RY*( 3) H 8 0.00021 2.15089 53. RY*( 4) H 8 0.00001 2.96052 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 8 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 7 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 --- -27.8630 -0.2737 -0.0651 0.0891 11.5835 11.6805 Low frequencies --- 261.3510 631.2489 637.5432 Diagonal vibrational polarizability: 2.5459909 2.5459181 5.0432061 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 -- 261.3510 631.2489 637.5432 Red. masses -- 1.0078 5.0051 1.0452 Frc consts -- 0.0406 1.1751 0.2503 IR Inten -- 0.0000 14.1141 3.5513 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 0.04 0.02 0.00 2 1 0.09 -0.44 0.00 0.00 0.00 0.36 -0.16 -0.07 0.58 3 1 0.33 0.30 0.00 0.00 0.00 0.36 -0.19 -0.09 -0.20 4 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.03 0.01 0.00 5 1 -0.35 0.11 0.00 0.01 0.03 -0.29 -0.13 -0.03 -0.29 6 1 0.27 0.24 0.00 0.02 -0.02 -0.29 -0.13 -0.07 -0.16 7 1 0.08 -0.36 0.00 -0.03 -0.01 -0.29 -0.10 -0.05 0.45 8 1 -0.43 0.14 0.00 0.00 0.00 0.36 -0.19 -0.06 -0.37 4 5 6 E E E Frequencies -- 637.5457 1068.6988 1068.6999 Red. masses -- 1.0452 1.3340 1.3340 Frc consts -- 0.2503 0.8977 0.8977 IR Inten -- 3.5537 40.4493 40.4521 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.04 0.00 0.10 -0.03 0.00 0.03 0.10 0.00 2 1 0.07 -0.20 -0.10 -0.07 0.04 0.40 -0.01 -0.12 0.20 3 1 0.05 -0.17 0.55 -0.09 -0.01 -0.37 -0.05 -0.10 0.25 4 5 -0.01 0.03 0.00 -0.13 0.03 0.00 -0.03 -0.13 0.00 5 1 0.07 -0.11 -0.35 0.16 -0.05 0.04 0.00 0.04 0.63 6 1 0.03 -0.11 0.43 0.09 0.04 0.52 0.09 0.11 -0.35 7 1 0.05 -0.14 -0.08 0.05 -0.07 -0.57 -0.01 0.15 -0.28 8 1 0.09 -0.17 -0.45 -0.12 0.03 -0.03 -0.01 -0.07 -0.45 7 8 9 A E E Frequencies -- 1195.8995 1203.3408 1203.3419 Red. masses -- 1.1449 1.0610 1.0610 Frc consts -- 0.9648 0.9052 0.9052 IR Inten -- 109.3556 3.4915 3.4913 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 0.00 0.01 0.00 0.01 0.00 0.00 2 1 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 0.02 3 1 0.00 0.00 0.02 0.01 0.00 0.02 0.01 0.01 -0.01 4 5 0.00 0.00 0.11 -0.02 0.07 0.00 0.07 0.02 0.00 5 1 -0.05 -0.17 -0.55 0.45 -0.03 0.23 -0.56 0.26 0.16 6 1 -0.12 0.13 -0.55 -0.31 -0.12 -0.26 -0.47 -0.50 0.12 7 1 0.17 0.04 -0.55 0.14 -0.73 0.03 0.15 -0.05 -0.28 8 1 0.00 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 -0.01 10 11 12 A E E Frequencies -- 1328.2249 1675.7260 1675.7271 Red. masses -- 1.1792 1.0556 1.0556 Frc consts -- 1.2257 1.7464 1.7465 IR Inten -- 113.4939 27.5867 27.5877 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 -0.01 -0.06 0.00 0.06 -0.01 0.00 2 1 0.21 0.04 -0.53 -0.20 0.65 0.12 0.07 0.33 -0.26 3 1 -0.14 0.16 -0.53 0.51 0.34 0.17 -0.24 -0.38 0.23 4 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 6 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.01 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 8 1 -0.07 -0.20 -0.53 -0.12 -0.12 -0.28 -0.70 0.24 0.03 13 14 15 A E E Frequencies -- 2472.7090 2533.0251 2533.0259 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6810 4.2250 4.2250 IR Inten -- 67.1053 231.2031 231.1856 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 0.01 0.00 -0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 4 5 0.00 0.00 0.04 0.10 0.01 0.00 -0.01 0.10 0.00 5 1 0.17 0.53 -0.15 -0.08 -0.28 0.08 -0.23 -0.69 0.20 6 1 0.37 -0.41 -0.15 -0.31 0.37 0.13 0.42 -0.45 -0.17 7 1 -0.55 -0.12 -0.15 -0.76 -0.16 -0.21 -0.11 -0.01 -0.03 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 17 18 A E E Frequencies -- 3464.1708 3581.2593 3581.2604 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2614 8.2525 8.2525 IR Inten -- 2.5324 27.9611 27.9633 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.07 -0.04 0.00 0.04 0.07 0.00 2 1 0.54 0.11 0.18 -0.57 -0.13 -0.22 -0.48 -0.09 -0.18 3 1 -0.37 0.41 0.18 -0.47 0.53 0.27 0.19 -0.19 -0.10 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 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.17 -0.52 0.18 0.05 0.11 -0.05 -0.23 -0.72 0.28 ------------------- - 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 -- 24.55510 103.16212 103.16212 X 0.00000 0.55470 0.83205 Y 0.00000 0.83205 -0.55470 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52732 0.83959 0.83959 Rotational constants (GHZ): 73.49760 17.49422 17.49422 Zero-point vibrational energy 183942.6 (Joules/Mol) 43.96333 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 376.03 908.23 917.28 917.28 1537.62 (Kelvin) 1537.62 1720.63 1731.34 1731.34 1911.02 2410.99 2410.99 3557.67 3644.45 3644.45 4984.16 5152.63 5152.63 Zero-point correction= 0.070060 (Hartree/Particle) Thermal correction to Energy= 0.073909 Thermal correction to Enthalpy= 0.074853 Thermal correction to Gibbs Free Energy= 0.047591 Sum of electronic and zero-point Energies= -83.154630 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177098 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.026 57.378 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.601 6.065 3.132 Vibration 1 0.669 1.743 1.653 Q Log10(Q) Ln(Q) Total Bot 0.128695D-21 -21.890437 -50.404595 Total V=0 0.216207D+11 10.334870 23.796918 Vib (Bot) 0.980625D-32 -32.008497 -73.702288 Vib (Bot) 1 0.742689D+00 -0.129193 -0.297479 Vib (V=0) 0.164744D+01 0.216811 0.499225 Vib (V=0) 1 0.139531D+01 0.144672 0.333119 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 -0.000000112 0.000000066 -0.000163879 2 1 0.000004376 -0.000012690 -0.000002627 3 1 0.000008733 0.000010005 -0.000002599 4 5 -0.000000119 -0.000000014 0.000220941 5 1 0.000047111 -0.000010396 -0.000016365 6 1 -0.000032629 -0.000035704 -0.000016346 7 1 -0.000014396 0.000046164 -0.000016415 8 1 -0.000012964 0.000002569 -0.000002710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220941 RMS 0.000059173 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 --- 0.00261 0.01750 0.01750 0.04240 0.05829 Eigenvalues --- 0.05829 0.08902 0.08902 0.12347 0.14018 Eigenvalues --- 0.14018 0.19784 0.30433 0.50903 0.50903 Eigenvalues --- 0.61196 0.94790 0.94790 Angle between quadratic step and forces= 54.76 degrees. ClnCor: largest displacement from symmetrization is 3.10D-06 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 7. TrRot= 0.000000 0.000000 0.000031 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 -0.00065 -0.00062 1.38163 X2 0.37359 0.00000 0.00000 -0.00049 -0.00049 0.37310 Y2 -1.75721 -0.00001 0.00000 -0.00013 -0.00013 -1.75734 Z2 2.07264 0.00000 0.00000 -0.00059 -0.00056 2.07208 X3 1.33499 0.00001 0.00000 0.00036 0.00036 1.33535 Y3 1.20215 0.00001 0.00000 -0.00036 -0.00036 1.20179 Z3 2.07264 0.00000 0.00000 -0.00059 -0.00056 2.07208 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 0.00107 0.00110 -1.76980 X5 2.10364 0.00005 0.00000 0.00022 0.00022 2.10386 Y5 -0.68470 -0.00001 0.00000 0.00036 0.00036 -0.68433 Z5 -2.34639 -0.00002 0.00000 0.00037 0.00040 -2.34599 X6 -1.64478 -0.00003 0.00000 0.00020 0.00020 -1.64458 Y6 -1.47946 -0.00004 0.00000 -0.00037 -0.00037 -1.47983 Z6 -2.34639 -0.00002 0.00000 0.00037 0.00040 -2.34599 X7 -0.45886 -0.00001 0.00000 -0.00042 -0.00042 -0.45928 Y7 2.16416 0.00005 0.00000 0.00001 0.00001 2.16416 Z7 -2.34639 -0.00002 0.00000 0.00037 0.00040 -2.34599 X8 -1.70859 -0.00001 0.00000 0.00013 0.00013 -1.70845 Y8 0.55506 0.00000 0.00000 0.00049 0.00049 0.55555 Z8 2.07264 0.00000 0.00000 -0.00059 -0.00056 2.07208 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.001101 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-1.740110D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RB3LYP|6-31G(d,p)|B1H6N1|IEM15|15- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| NH3BH3 frequency and MOs||0,1|N,0.0000000556,0.,0.731455|H,0.197697,-0 .929876,1.096794|H,0.7064478217,0.6361485761,1.096794|B,0.0000000556,0 .,-0.937118|H,1.1132,-0.362325,-1.241658|H,-0.8703825711,-0.7828969314 ,-1.241658|H,-0.2428172622,1.1452219314,-1.241658|H,-0.904144655,0.293 7274239,1.096794||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246895|RM SD=6.078e-009|RMSF=5.917e-005|ZeroPoint=0.07006|Thermal=0.0739091|Dipo le=0.,0.,2.1885363|DipoleDeriv=-0.1988178,0.,-0.0000174,-0.0000543,-0. 1988163,-0.0000233,-0.000014,0.0000074,-0.6937001,0.2024284,0.0064747, -0.0077139,0.0064701,0.1733271,0.0363636,-0.0125426,0.0591704,0.166196 5,0.1862089,-0.0158396,-0.0276268,-0.0158372,0.1895463,-0.024857,-0.04 49709,-0.0404569,0.1662069,0.3993812,-0.0000566,0.0000011,-0.0000016,0 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6,0.00072538,0.00192389,-0.12216658,0.03971237,0.08762727||0.00000011, -0.00000007,0.00016388,-0.00000438,0.00001269,0.00000263,-0.00000873,- 0.00001001,0.00000260,0.00000012,0.00000001,-0.00022094,-0.00004711,0. 00001040,0.00001637,0.00003263,0.00003570,0.00001635,0.00001440,-0.000 04616,0.00001642,0.00001296,-0.00000257,0.00000271|||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 16:05:41 2018.