Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9424. 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 07-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jh3416\2ND YEAR\LABS\COMPUTATIONAL\New folder\JH_BH3NH 3_FREQUENCY.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-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; ------------------------- BH3NH3 Frequency and MO's ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24176 -1.17092 -0.01264 H -1.24175 0.57451 1.02036 H -1.24175 0.59641 -1.00772 H 1.09679 0.95071 0.01026 H 1.0968 -0.48424 0.8182 H 1.0968 -0.46646 -0.82846 N 0.73127 0. 0. B -0.9368 0. 0. 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 1 0 -1.241757 -1.170915 -0.012640 2 1 0 -1.241748 0.574513 1.020362 3 1 0 -1.241750 0.596407 -1.007721 4 1 0 1.096789 0.950708 0.010260 5 1 0 1.096802 -0.484235 0.818201 6 1 0 1.096800 -0.466463 -0.828463 7 7 0 0.731265 -0.000001 0.000000 8 5 0 -0.936799 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575001 3.157626 1.646764 0.000000 6 H 2.575008 3.157624 2.575003 1.646763 1.646760 7 N 2.294344 2.294338 2.294339 1.018607 1.018603 8 B 1.210041 1.210041 1.210041 2.244868 2.244876 6 7 8 6 H 0.000000 7 N 1.018604 0.000000 8 B 2.244875 1.668064 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 1 0 0.028639 1.187260 1.225869 2 1 0 -1.027784 -0.543933 1.249375 3 1 0 0.999820 -0.593149 1.249672 4 1 0 -0.023266 -0.965172 -1.083882 5 1 0 -0.811802 0.480396 -1.103226 6 1 0 0.834473 0.440441 -1.102985 7 7 0 -0.000133 -0.009850 -0.731199 8 5 0 0.000170 0.012621 0.936714 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4685977 17.4993006 17.4992907 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 40.4349835561 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 8.41D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2246889728 A.U. after 11 cycles NFock= 11 Conv=0.42D-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=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.04D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.33D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 124 with 27 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00004 -0.00063 0.00783 -0.00261 0.02001 2 2S 0.00008 0.00507 0.00792 -0.00250 0.01918 3 3PX 0.00000 -0.00001 -0.00003 0.00090 0.00011 4 3PY -0.00001 -0.00030 -0.00135 0.00004 -0.00045 5 3PZ 0.00002 -0.00009 -0.00081 0.00008 -0.00058 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01603 -0.01227 7 2S 0.00008 0.00507 0.00792 -0.01536 -0.01176 8 3PX 0.00001 0.00026 0.00118 -0.00005 -0.00058 9 3PY 0.00001 0.00014 0.00063 -0.00065 0.00051 10 3PZ 0.00002 -0.00010 -0.00084 0.00048 0.00035 11 3 H 1S 0.00004 -0.00063 0.00783 0.01864 -0.00775 12 2S 0.00008 0.00507 0.00792 0.01786 -0.00743 13 3PX -0.00001 -0.00025 -0.00115 -0.00017 0.00058 14 3PY 0.00001 0.00015 0.00069 0.00050 0.00063 15 3PZ 0.00002 -0.00010 -0.00084 -0.00056 0.00022 16 4 H 1S 0.00022 0.00012 0.13830 0.03543 -0.27173 17 2S -0.00040 0.00134 0.01201 0.01999 -0.15329 18 3PX 0.00000 0.00000 0.00045 0.01210 0.00135 19 3PY -0.00008 0.00013 0.01853 0.00093 -0.00940 20 3PZ -0.00003 0.00023 0.00503 0.00083 -0.00636 21 5 H 1S 0.00022 0.00012 0.13830 -0.25304 0.10518 22 2S -0.00040 0.00134 0.01201 -0.14275 0.05934 23 3PX -0.00007 0.00011 0.01576 -0.00494 0.00892 24 3PY 0.00004 -0.00007 -0.00954 0.00841 0.00776 25 3PZ -0.00003 0.00023 0.00541 -0.00615 0.00240 26 6 H 1S 0.00022 0.00012 0.13830 0.21761 0.16655 27 2S -0.00040 0.00134 0.01201 0.12276 0.09395 28 3PX 0.00007 -0.00012 -0.01621 -0.00298 -0.00962 29 3PY 0.00004 -0.00006 -0.00877 -0.00998 0.00582 30 3PZ -0.00003 0.00023 0.00540 0.00533 0.00390 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.00001 0.48898 0.07586 34 2PY -0.00001 0.00000 -0.00086 -0.07586 0.48893 35 2PZ -0.00085 -0.00036 -0.06394 0.00094 -0.00661 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.25011 0.03880 38 3PY 0.00000 0.00002 -0.00028 -0.03880 0.25009 39 3PZ 0.00033 0.00170 -0.02086 0.00048 -0.00338 40 4XX -0.00828 -0.00020 -0.00880 -0.00101 0.01238 41 4YY -0.00828 -0.00020 -0.00880 0.00108 -0.01283 42 4ZZ -0.00847 -0.00058 -0.00782 -0.00006 0.00045 43 4XY 0.00000 0.00000 0.00000 0.01404 0.00112 44 4XZ 0.00000 0.00000 0.00000 -0.01941 -0.00300 45 4YZ 0.00000 -0.00001 0.00002 0.00296 -0.01902 46 8 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 -0.00001 48 2PX 0.00000 0.00000 -0.00001 0.04685 0.00727 49 2PY 0.00000 -0.00002 -0.00056 -0.00727 0.04685 50 2PZ -0.00021 -0.00146 -0.04152 0.00009 -0.00063 51 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.00179 -0.00028 53 3PY 0.00000 0.00002 0.00013 0.00028 -0.00179 54 3PZ 0.00024 0.00134 0.00934 0.00000 0.00002 55 4XX 0.00000 -0.00921 -0.00343 0.00006 -0.00078 56 4YY 0.00000 -0.00921 -0.00343 -0.00004 0.00062 57 4ZZ 0.00046 -0.00924 0.01343 -0.00002 0.00017 58 4XY 0.00000 0.00000 0.00000 -0.00100 -0.00009 59 4XZ 0.00000 0.00000 0.00000 -0.00720 -0.00112 60 4YZ 0.00001 0.00000 0.00026 0.00112 -0.00722 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S 0.10019 -0.13724 0.27147 0.01471 0.01760 2 2S 0.07595 -0.14668 0.31764 0.01722 -0.10497 3 3PX -0.00018 0.00015 -0.00043 0.00541 -0.00004 4 3PY -0.00735 0.00598 -0.00563 -0.00044 -0.00161 5 3PZ -0.00286 -0.00073 -0.00487 -0.00026 0.00462 6 2 H 1S 0.10019 -0.13724 -0.12299 -0.24246 0.01760 7 2S 0.07595 -0.14668 -0.14391 -0.28369 -0.10497 8 3PX 0.00642 -0.00526 -0.00453 -0.00320 0.00146 9 3PY 0.00346 -0.00288 0.00307 -0.00448 0.00086 10 3PZ -0.00300 -0.00061 0.00220 0.00448 0.00458 11 3 H 1S 0.10019 -0.13724 -0.14848 0.22774 0.01760 12 2S 0.07595 -0.14668 -0.17373 0.26648 -0.10497 13 3PX -0.00625 0.00511 0.00497 -0.00245 -0.00142 14 3PY 0.00377 -0.00313 0.00233 0.00491 0.00093 15 3PZ -0.00300 -0.00061 0.00267 -0.00421 0.00458 16 4 H 1S -0.06602 -0.04112 0.06615 0.00359 -0.06483 17 2S -0.03296 -0.06123 0.06962 0.00377 -0.84307 18 3PX -0.00015 -0.00007 0.00012 -0.00172 0.00029 19 3PY -0.00601 -0.00280 0.00106 0.00010 0.01193 20 3PZ 0.00828 0.00999 -0.00227 -0.00012 0.00226 21 5 H 1S -0.06601 -0.04112 -0.03618 0.05550 -0.06482 22 2S -0.03295 -0.06123 -0.03808 0.05840 -0.84306 23 3PX -0.00523 -0.00250 -0.00126 0.00030 0.01016 24 3PY 0.00330 0.00166 -0.00090 -0.00131 -0.00617 25 3PZ 0.00815 0.00993 0.00125 -0.00188 0.00250 26 6 H 1S -0.06601 -0.04112 -0.02997 -0.05908 -0.06482 27 2S -0.03295 -0.06123 -0.03154 -0.06218 -0.84306 28 3PX 0.00538 0.00258 0.00117 0.00049 -0.01045 29 3PY 0.00304 0.00154 -0.00110 0.00118 -0.00567 30 3PZ 0.00815 0.00993 0.00104 0.00200 0.00249 31 7 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 32 2S 0.02581 0.12067 0.00000 0.00000 0.19937 33 2PX 0.00007 0.00007 0.00215 -0.07185 -0.00003 34 2PY 0.00528 0.00512 -0.07184 -0.00215 -0.00217 35 2PZ 0.39111 0.38003 0.00097 0.00004 -0.16050 36 3S 0.05278 0.22895 0.00000 0.00000 1.77329 37 3PX 0.00004 0.00005 0.00070 -0.02331 -0.00005 38 3PY 0.00333 0.00345 -0.02331 -0.00070 -0.00407 39 3PZ 0.24649 0.25601 0.00031 0.00001 -0.30130 40 4XX -0.00144 0.00034 -0.00551 -0.00056 -0.04114 41 4YY -0.00143 0.00033 0.00588 0.00058 -0.04114 42 4ZZ 0.00291 -0.01054 -0.00037 -0.00002 -0.02853 43 4XY 0.00000 0.00000 0.00065 -0.00615 0.00000 44 4XZ 0.00000 0.00000 -0.00048 0.01594 0.00000 45 4YZ 0.00007 -0.00017 0.01577 0.00047 0.00020 46 8 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 47 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 48 2PX -0.00001 -0.00004 -0.01119 0.37418 0.00002 49 2PY -0.00100 -0.00316 0.37415 0.01118 0.00159 50 2PZ -0.07407 -0.23492 -0.00504 -0.00022 0.11810 51 3S 0.15365 -0.13997 0.00000 0.00000 0.21156 52 3PX 0.00000 -0.00001 -0.00470 0.15721 0.00004 53 3PY -0.00017 -0.00067 0.15720 0.00470 0.00301 54 3PZ -0.01272 -0.04996 -0.00212 -0.00009 0.22366 55 4XX -0.00312 -0.01772 -0.02088 -0.00215 -0.00123 56 4YY -0.00312 -0.01771 0.02102 0.00216 -0.00123 57 4ZZ 0.01028 0.03163 -0.00014 -0.00001 -0.00569 58 4XY 0.00000 0.00000 0.00248 -0.02403 0.00000 59 4XZ 0.00000 0.00001 -0.00021 0.00629 0.00000 60 4YZ 0.00021 0.00077 0.00563 0.00015 -0.00007 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22063 1 1 H 1S -0.00729 0.00030 -0.04528 -0.00268 0.10415 2 2S 0.02724 -0.00112 -0.31443 -0.04882 1.89382 3 3PX -0.00010 -0.00215 -0.00009 0.01723 0.00045 4 3PY -0.00046 0.00007 -0.00373 -0.00042 0.00003 5 3PZ -0.00357 0.00015 0.01327 0.00000 0.00017 6 2 H 1S 0.00390 0.00616 -0.04528 0.09154 -0.04975 7 2S -0.01458 -0.02303 -0.31444 1.66449 -0.90463 8 3PX 0.00068 -0.00086 0.00343 0.00391 0.00727 9 3PY -0.00168 0.00088 0.00205 -0.00724 -0.01329 10 3PZ 0.00194 0.00301 0.01319 0.00025 0.00010 11 3 H 1S 0.00339 -0.00646 -0.04528 -0.08886 -0.05440 12 2S -0.01265 0.02414 -0.31444 -1.61568 -0.98918 13 3PX -0.00083 -0.00083 -0.00333 0.00466 -0.00768 14 3PY -0.00170 -0.00070 0.00221 0.00770 -0.01254 15 3PZ 0.00169 -0.00316 0.01319 -0.00025 0.00008 16 4 H 1S 0.13865 -0.00567 0.04232 0.00140 -0.05439 17 2S 1.57051 -0.06427 0.43320 0.00267 -0.10328 18 3PX 0.00022 0.00816 -0.00005 -0.00143 -0.00001 19 3PY -0.00471 -0.00001 -0.00200 0.00000 0.00124 20 3PZ -0.00565 0.00023 0.00402 -0.00048 0.01846 21 5 H 1S -0.06441 0.12291 0.04232 0.04640 0.02841 22 2S -0.72960 1.39225 0.43322 0.08810 0.05394 23 3PX 0.00560 -0.00153 -0.00175 -0.00111 0.00019 24 3PY 0.00509 0.00530 0.00112 -0.00041 0.00118 25 3PZ 0.00258 -0.00513 0.00398 -0.01575 -0.00966 26 6 H 1S -0.07424 -0.11724 0.04232 -0.04780 0.02598 27 2S -0.84092 -1.32798 0.43322 -0.09077 0.04933 28 3PX -0.00548 -0.00134 0.00180 -0.00109 -0.00019 29 3PY 0.00491 -0.00564 0.00104 0.00040 0.00121 30 3PZ 0.00299 0.00491 0.00398 0.01623 -0.00884 31 7 N 1S 0.00000 0.00000 -0.02416 0.00000 0.00000 32 2S 0.00000 0.00000 0.04944 0.00000 0.00000 33 2PX 0.02701 0.41382 0.00006 -0.00565 -0.00001 34 2PY 0.41379 -0.02700 0.00450 -0.00001 0.00565 35 2PZ -0.00558 0.00029 0.33381 0.00000 -0.00008 36 3S 0.00002 0.00000 0.17941 0.00000 -0.00001 37 3PX 0.06504 0.99665 0.00015 -0.19376 -0.00029 38 3PY 0.99656 -0.06504 0.01080 -0.00029 0.19374 39 3PZ -0.01344 0.00070 0.80205 0.00004 -0.00261 40 4XX -0.01256 -0.00010 0.00650 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0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00023 -0.00180 0.00000 0.00000 0.00002 49 2PY -0.00008 -0.00062 0.00000 0.00000 0.00001 50 2PZ -0.00050 -0.00463 -0.00001 0.00000 0.00018 51 3S -0.00121 0.00178 -0.00003 -0.00001 -0.00003 52 3PX -0.00146 -0.00324 0.00000 -0.00001 0.00003 53 3PY -0.00051 -0.00113 0.00000 -0.00001 0.00001 54 3PZ -0.00167 -0.00311 -0.00003 -0.00001 0.00010 55 4XX 0.00001 0.00028 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00005 0.00013 0.00000 0.00000 0.00000 60 4YZ 0.00002 0.00005 0.00000 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.20931 27 2S 0.07022 0.06748 28 3PX 0.00000 0.00000 0.00080 29 3PY 0.00000 0.00000 0.00000 0.00045 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00049 31 7 N 1S -0.00171 0.00010 -0.00027 -0.00008 -0.00007 32 2S 0.02709 -0.00263 0.00340 0.00099 0.00087 33 2PX 0.06540 0.02285 0.00093 0.00174 0.00087 34 2PY 0.01905 0.00664 0.00173 0.00032 0.00026 35 2PZ 0.01211 0.00533 0.00132 0.00039 0.00101 36 3S 0.03829 -0.01480 0.00216 0.00062 0.00079 37 3PX 0.05643 0.03153 -0.00006 0.00053 0.00027 38 3PY 0.01641 0.00912 0.00053 0.00067 0.00008 39 3PZ 0.01218 0.00955 0.00045 0.00013 0.00176 40 4XX 0.00070 0.00100 0.00000 -0.00009 -0.00001 41 4YY -0.00140 -0.00108 -0.00012 0.00000 -0.00002 42 4ZZ -0.00030 0.00039 -0.00004 -0.00001 0.00001 43 4XY 0.00166 0.00021 0.00002 -0.00003 0.00002 44 4XZ 0.00216 0.00029 0.00003 0.00006 -0.00003 45 4YZ 0.00062 0.00008 0.00006 0.00001 -0.00001 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00024 -0.00190 0.00000 0.00000 0.00003 49 2PY -0.00007 -0.00052 0.00000 0.00000 0.00001 50 2PZ -0.00050 -0.00463 -0.00001 0.00000 0.00018 51 3S -0.00121 0.00178 -0.00003 -0.00001 -0.00003 52 3PX -0.00154 -0.00342 0.00000 0.00000 0.00003 53 3PY -0.00043 -0.00095 0.00000 -0.00001 0.00001 54 3PZ -0.00167 -0.00311 -0.00004 -0.00001 0.00010 55 4XX 0.00001 0.00030 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00006 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00005 0.00013 0.00000 0.00000 0.00000 60 4YZ 0.00001 0.00004 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.02647 0.39926 33 2PX 0.00000 0.00000 0.50005 34 2PY 0.00000 0.00000 0.00000 0.50007 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60305 36 3S -0.03326 0.33385 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13183 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20258 40 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00001 0.00000 0.00000 -0.00022 47 2S -0.00005 0.00050 0.00000 0.00000 0.00729 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00001 50 2PZ -0.00094 0.01635 0.00000 0.00001 0.04449 51 3S 0.00059 -0.00895 0.00000 0.00000 0.00206 52 3PX 0.00000 0.00000 -0.00275 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00275 0.00000 54 3PZ -0.00015 0.00188 0.00000 0.00000 0.00656 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00049 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00049 57 4ZZ -0.00014 0.00360 0.00000 0.00000 0.00744 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00061 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00060 0.00000 36 37 38 39 40 36 3S 0.48856 37 3PX 0.00000 0.12921 38 3PY 0.00000 0.00000 0.12923 39 3PZ 0.00000 0.00000 0.00000 0.25349 40 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00518 0.00000 0.00000 0.00000 -0.00003 42 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00025 0.00000 0.00000 -0.00273 0.00000 47 2S -0.00444 0.00000 0.00000 0.01607 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00001 0.00000 0.00133 0.00002 0.00000 50 2PZ 0.04501 0.00000 0.00002 0.05581 -0.00010 51 3S -0.02821 0.00000 0.00000 0.00226 -0.00003 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00001 54 3PZ 0.00978 0.00000 0.00000 0.00778 0.00005 55 4XX -0.00170 0.00000 0.00000 -0.00334 0.00001 56 4YY -0.00170 0.00000 0.00000 -0.00333 0.00000 57 4ZZ 0.00847 0.00000 0.00000 0.00915 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00077 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00070 42 4ZZ 0.00008 0.00051 43 4XY 0.00000 0.00000 0.00047 44 4XZ 0.00000 0.00000 0.00000 0.00128 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00124 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00100 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00099 50 2PZ -0.00009 -0.00162 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 53 3PY -0.00001 0.00000 0.00000 0.00000 0.00051 54 3PZ 0.00007 -0.00032 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 B 1S 2.04321 47 2S 0.00018 0.18005 48 2PX 0.00000 0.00000 0.28477 49 2PY 0.00000 0.00000 0.00000 0.28474 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12485 51 3S -0.02516 0.09821 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07332 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01534 55 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00393 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08854 52 3PX 0.00000 0.04948 53 3PY 0.00000 0.00000 0.04947 54 3PZ 0.00000 0.00000 0.00000 0.00550 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00173 57 4ZZ -0.00037 0.00274 58 4XY 0.00000 0.00000 0.00117 59 4XZ 0.00000 0.00000 0.00000 0.00019 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58889 3 3PX 0.00108 4 3PY 0.00366 5 3PZ 0.00087 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00305 9 3PY 0.00165 10 3PZ 0.00092 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00294 14 3PY 0.00175 15 3PZ 0.00092 16 4 H 1S 0.50803 17 2S 0.16573 18 3PX 0.00417 19 3PY 0.01330 20 3PZ 0.00650 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.01078 24 3PY 0.00659 25 3PZ 0.00661 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.01116 29 3PY 0.00621 30 3PZ 0.00661 31 7 N 1S 1.99170 32 2S 0.78805 33 2PX 0.80878 34 2PY 0.80880 35 2PZ 0.92301 36 3S 0.84749 37 3PX 0.43256 38 3PY 0.43259 39 3PZ 0.57284 40 4XX -0.01099 41 4YY -0.01083 42 4ZZ -0.01309 43 4XY 0.00443 44 4XZ 0.00828 45 4YZ 0.00796 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60232 49 2PY 0.60227 50 2PZ 0.31535 51 3S 0.33514 52 3PX 0.25533 53 3PY 0.25529 54 3PZ 0.04276 55 4XX 0.01262 56 4YY 0.01271 57 4ZZ 0.00903 58 4XY 0.00948 59 4XZ 0.00290 60 4YZ 0.00272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766713 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766715 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766715 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418971 7 N -0.027546 -0.027546 -0.027546 0.338484 0.338484 0.338484 8 B 0.417343 0.417343 0.417343 -0.017535 -0.017535 -0.017535 7 8 1 H -0.027546 0.417343 2 H -0.027546 0.417343 3 H -0.027546 0.417343 4 H 0.338484 -0.017535 5 H 0.338484 -0.017535 6 H 0.338484 -0.017535 7 N 6.475920 0.182849 8 B 0.182849 3.582089 Mulliken charges: 1 1 H -0.116957 2 H -0.116958 3 H -0.116958 4 H 0.302273 5 H 0.302273 6 H 0.302273 7 N -0.591583 8 B 0.035637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315235 8 B -0.315235 APT charges: 1 1 H -0.235383 2 H -0.235387 3 H -0.235388 4 H 0.180592 5 H 0.180590 6 H 0.180590 7 N -0.363328 8 B 0.527714 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178445 8 B -0.178445 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0010 Y= -0.0750 Z= -5.5646 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5752 ZZ= -16.1081 XY= 0.0000 XZ= -0.0001 YZ= -0.0072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1776 ZZ= -0.3553 XY= 0.0000 XZ= -0.0001 YZ= -0.0072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1114 YYY= -1.9149 ZZZ= -18.3930 XYY= -0.1172 XXY= 1.4782 XXZ= -8.1294 XZZ= -0.0004 YZZ= -0.0296 YYZ= -8.0855 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2963 YYYY= -34.2673 ZZZZ= -106.7096 XXXY= -0.0013 XXXZ= -0.0636 YYYX= 0.0024 YYYZ= 0.2929 ZZZX= -0.0065 ZZZY= -0.4866 XXYY= -11.4553 XXZZ= -23.5000 YYZZ= -23.5444 XXYZ= -0.9448 YYXZ= 0.0548 ZZXY= -0.0013 N-N= 4.043498355611D+01 E-N=-2.729565357460D+02 KE= 8.236638595545D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956808 2 O -6.674654 10.799453 3 O -0.947389 1.854136 4 O -0.547839 1.347938 5 O -0.547839 1.347936 6 O -0.503767 1.216543 7 O -0.346819 1.213968 8 O -0.266990 0.723205 9 O -0.266990 0.723204 10 V 0.028115 1.063502 11 V 0.105802 1.056162 12 V 0.105803 1.056159 13 V 0.185677 1.078834 14 V 0.220633 0.666549 15 V 0.220634 0.666551 16 V 0.249557 1.207399 17 V 0.455002 1.389709 18 V 0.455003 1.389708 19 V 0.478553 1.641501 20 V 0.652940 1.724200 21 V 0.652940 1.724202 22 V 0.668620 2.060970 23 V 0.788715 2.228191 24 V 0.801332 2.818009 25 V 0.801333 2.818012 26 V 0.887371 2.302798 27 V 0.956545 2.076313 28 V 0.956546 2.076314 29 V 0.999418 2.325145 30 V 1.184978 2.115826 31 V 1.184980 2.115830 32 V 1.441475 2.589149 33 V 1.549008 2.505684 34 V 1.549009 2.505686 35 V 1.660682 2.851517 36 V 1.760701 2.729963 37 V 1.760703 2.729965 38 V 2.005152 2.906544 39 V 2.086578 2.772312 40 V 2.180917 3.442020 41 V 2.180921 3.442024 42 V 2.270284 3.109381 43 V 2.270285 3.109383 44 V 2.294349 3.614711 45 V 2.443093 3.301691 46 V 2.443094 3.301693 47 V 2.447989 3.174359 48 V 2.691518 3.490050 49 V 2.691519 3.490049 50 V 2.724469 3.721897 51 V 2.906414 3.974052 52 V 2.906417 3.974057 53 V 3.040190 4.391617 54 V 3.163382 5.630169 55 V 3.218766 4.592791 56 V 3.218766 4.592790 57 V 3.401667 5.212710 58 V 3.401672 5.212727 59 V 3.637070 7.738856 60 V 4.113345 9.217332 Total kinetic energy from orbitals= 8.236638595545D+01 Exact polarizability: 24.110 0.000 24.110 0.000 -0.016 22.953 Approx polarizability: 31.244 0.000 31.243 -0.001 -0.066 26.343 ******************************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: BH3NH3 Frequency and MO's 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 H 1 S Val( 1S) 1.05827 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00001 2.33194 4 H 1 py Ryd( 2p) 0.00029 2.90771 5 H 1 pz Ryd( 2p) 0.00008 2.33190 6 H 2 S Val( 1S) 1.05827 0.04387 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00022 2.77251 9 H 2 py Ryd( 2p) 0.00008 2.46066 10 H 2 pz Ryd( 2p) 0.00008 2.33839 11 H 3 S Val( 1S) 1.05827 0.04387 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00021 2.74857 14 H 3 py Ryd( 2p) 0.00009 2.48451 15 H 3 pz Ryd( 2p) 0.00008 2.33847 16 H 4 S Val( 1S) 0.56150 0.09976 17 H 4 S Ryd( 2S) 0.00110 0.55199 18 H 4 px Ryd( 2p) 0.00022 2.29829 19 H 4 py Ryd( 2p) 0.00056 2.92041 20 H 4 pz Ryd( 2p) 0.00030 2.36884 21 H 5 S Val( 1S) 0.56150 0.09976 22 H 5 S Ryd( 2S) 0.00110 0.55198 23 H 5 px Ryd( 2p) 0.00047 2.74740 24 H 5 py Ryd( 2p) 0.00031 2.46197 25 H 5 pz Ryd( 2p) 0.00031 2.37818 26 H 6 S Val( 1S) 0.56150 0.09976 27 H 6 S Ryd( 2S) 0.00110 0.55198 28 H 6 px Ryd( 2p) 0.00048 2.77316 29 H 6 py Ryd( 2p) 0.00030 2.43633 30 H 6 pz Ryd( 2p) 0.00031 2.37806 31 N 7 S Cor( 1S) 1.99973 -14.26088 32 N 7 S Val( 2S) 1.43848 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39021 34 N 7 S Ryd( 4S) 0.00000 3.83675 35 N 7 px Val( 2p) 1.44429 -0.27996 36 N 7 px Ryd( 3p) 0.00046 0.76248 37 N 7 py Val( 2p) 1.44433 -0.27996 38 N 7 py Ryd( 3p) 0.00047 0.76248 39 N 7 pz Val( 2p) 1.62707 -0.30118 40 N 7 pz Ryd( 3p) 0.00337 0.79995 41 N 7 dxy Ryd( 3d) 0.00028 2.37968 42 N 7 dxz Ryd( 3d) 0.00113 2.17017 43 N 7 dyz Ryd( 3d) 0.00110 2.15500 44 N 7 dx2y2 Ryd( 3d) 0.00030 2.39489 45 N 7 dz2 Ryd( 3d) 0.00004 2.30064 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80498 49 B 8 S Ryd( 4S) 0.00001 3.57322 50 B 8 px Val( 2p) 0.95392 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44952 52 B 8 py Val( 2p) 0.95382 0.11550 53 B 8 py Ryd( 3p) 0.00097 0.44953 54 B 8 pz Val( 2p) 0.40536 0.09576 55 B 8 pz Ryd( 3p) 0.00133 0.48329 56 B 8 dxy Ryd( 3d) 0.00092 1.97994 57 B 8 dxz Ryd( 3d) 0.00008 1.70780 58 B 8 dyz Ryd( 3d) 0.00008 1.69922 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98862 60 B 8 dz2 Ryd( 3d) 0.00143 1.93864 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05878 0.00000 1.05827 0.00052 1.05878 H 2 -0.05878 0.00000 1.05827 0.00052 1.05878 H 3 -0.05878 0.00000 1.05827 0.00052 1.05878 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 N 7 -0.96209 1.99973 5.95417 0.00819 7.96209 B 8 -0.17049 1.99948 3.16409 0.00692 5.17049 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) 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 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) H 1 - B 8 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0004 -0.0163 -0.0078 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0198 -0.0002 0.8188 -0.0068 0.2150 0.0156 0.0012 0.0001 0.0033 -0.0254 -0.0158 2. (1.99085) BD ( 1) H 2 - B 8 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0142 0.0076 -0.0081 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7164 0.0061 -0.3877 0.0035 0.2314 0.0154 0.0213 -0.0038 -0.0021 0.0137 -0.0157 3. (1.99085) BD ( 1) H 3 - B 8 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0138 0.0083 -0.0081 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.6967 -0.0059 -0.4220 0.0038 0.2316 0.0154 -0.0225 0.0037 -0.0023 0.0116 -0.0157 4. (1.99648) BD ( 1) H 4 - N 7 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0008 -0.0312 -0.0044 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0199 0.0004 0.8204 0.0147 0.3325 0.0043 -0.0006 -0.0005 -0.0196 0.0116 0.0025 5. (1.99648) BD ( 1) H 5 - N 7 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0266 0.0162 -0.0051 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.6967 0.0125 -0.4204 -0.0075 0.3491 0.0046 0.0099 -0.0171 0.0103 -0.0053 0.0018 6. (1.99648) BD ( 1) H 6 - N 7 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0274 -0.0149 0.0051 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7163 0.0128 0.3861 0.0069 -0.3488 -0.0046 0.0093 -0.0176 -0.0095 0.0063 -0.0018 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9049* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0001 0.0000 0.0108 -0.0006 0.8029 -0.0434 0.0000 0.0000 -0.0001 0.0000 -0.0024 ( 18.11%) 0.4256* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0002 0.0000 -0.0124 -0.0004 -0.9174 -0.0261 0.0000 0.0000 0.0012 0.0000 0.0507 8. (1.99973) CR ( 1) N 7 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 8 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. (0.00014) RY*( 1) H 1 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0008 0.0325 -0.1389 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00001) RY*( 3) H 1 s( 0.13%)p99.99( 99.87%) 13. (0.00001) RY*( 4) H 1 s( 1.94%)p50.63( 98.06%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0302 -0.0183 -0.1382 15. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 16. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 17. (0.00001) RY*( 4) H 2 s( 1.92%)p51.13( 98.08%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0293 -0.0198 -0.1382 19. (0.00001) RY*( 2) H 3 s( 0.10%)p99.99( 99.90%) 20. (0.00001) RY*( 3) H 3 s( 0.05%)p99.99( 99.95%) 21. (0.00001) RY*( 4) H 3 s( 1.92%)p51.14( 98.08%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0010 0.0375 -0.2947 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9997 -0.0243 0.0001 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.0032 -0.1257 0.9465 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0354 -0.0256 -0.2938 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5209 0.8536 -0.0116 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1180 0.0849 0.9437 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0365 -0.0238 -0.2938 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4788 0.8778 -0.0118 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1217 0.0790 0.9438 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00048) RY*( 1) N 7 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0317 0.0000 -0.0001 -0.0005 -0.0083 -0.0350 -0.6132 0.0000 0.0000 -0.0036 0.0000 -0.1535 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0258 0.0560 -0.0001 -0.0002 0.0000 0.0000 -0.2068 0.9763 -0.0036 -0.0150 -0.0002 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0257 0.0561 -0.0003 -0.0007 0.0155 0.0033 0.9701 -0.2331 -0.0227 37. (0.00003) RY*( 4) N 7 s( 38.62%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.31( 0.57%)d52.75( 97.58%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 -0.0011 0.0000 -0.0002 0.1233 -0.2453 0.0004 0.0090 0.0001 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0133 0.9614 -0.0002 -0.0130 -0.0091 -0.0002 -0.2418 0.1298 0.0057 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1224 0.0000 -0.0002 0.0006 -0.0130 0.0470 -0.9659 0.0000 0.0001 0.0050 0.0000 0.2148 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.72%)d57.12( 98.28%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.92%)d15.88( 94.08%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 5.95%)d15.79( 94.05%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.69%)d58.20( 98.31%) 53. (0.00000) RY*(10) B 8 s( 0.75%)p 6.80( 5.07%)d99.99( 94.18%) 54. (0.00206) BD*( 1) H 1 - B 8 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0004 0.0163 0.0078 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.0198 0.0002 -0.8188 0.0068 -0.2150 -0.0156 -0.0012 -0.0001 -0.0033 0.0254 0.0158 55. (0.00206) BD*( 1) H 2 - B 8 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0142 -0.0076 0.0081 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.7164 -0.0061 0.3877 -0.0035 -0.2314 -0.0154 -0.0213 0.0038 0.0021 -0.0137 0.0157 56. (0.00206) BD*( 1) H 3 - B 8 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0138 -0.0083 0.0081 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.6967 0.0059 0.4220 -0.0038 -0.2316 -0.0154 0.0225 -0.0037 0.0023 -0.0116 0.0157 57. (0.00812) BD*( 1) H 4 - N 7 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0008 -0.0312 -0.0044 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0199 0.0004 0.8204 0.0147 0.3325 0.0043 -0.0006 -0.0005 -0.0196 0.0116 0.0025 58. (0.00812) BD*( 1) H 5 - N 7 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0266 0.0162 -0.0051 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.6967 0.0125 -0.4204 -0.0075 0.3491 0.0046 0.0099 -0.0171 0.0103 -0.0053 0.0018 59. (0.00812) BD*( 1) H 6 - N 7 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0274 -0.0149 0.0051 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7163 0.0128 0.3861 0.0069 -0.3488 -0.0046 0.0093 -0.0176 -0.0095 0.0063 -0.0018 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.11%) 0.4256* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 -0.0001 0.0000 -0.0108 0.0006 -0.8029 0.0434 0.0000 0.0000 0.0001 0.0000 0.0024 ( 81.89%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0002 0.0000 0.0124 0.0004 0.9174 0.0261 0.0000 0.0000 -0.0012 0.0000 -0.0507 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) H 1 - B 8 103.8 268.6 -- -- -- 74.2 88.6 2.0 2. BD ( 1) H 2 - B 8 105.0 28.4 -- -- -- 73.0 208.4 2.0 3. BD ( 1) H 3 - B 8 105.0 148.8 -- -- -- 73.0 328.8 2.0 4. BD ( 1) H 4 - N 7 69.7 88.6 -- -- -- 112.0 268.6 1.7 5. BD ( 1) H 5 - N 7 68.6 328.9 -- -- -- 113.1 148.9 1.7 6. BD ( 1) H 6 - N 7 68.6 208.3 -- -- -- 113.1 28.3 1.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 8 / 57. BD*( 1) H 4 - N 7 2.15 0.76 0.036 1. BD ( 1) H 1 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 8 / 59. BD*( 1) H 6 - N 7 2.15 0.76 0.036 2. BD ( 1) H 2 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 8 / 58. BD*( 1) H 5 - N 7 2.15 0.76 0.036 3. BD ( 1) H 3 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 7 / 45. RY*( 2) B 8 0.52 1.22 0.023 4. BD ( 1) H 4 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 7. BD ( 1) N 7 - B 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 57. BD*( 1) H 4 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 58. BD*( 1) H 5 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 59. BD*( 1) H 6 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 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) H 1 - B 8 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 8 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 8 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 7 1.99648 -0.67477 60(g),45(v) 5. BD ( 1) H 5 - N 7 1.99648 -0.67477 60(g) 6. BD ( 1) H 6 - N 7 1.99648 -0.67477 60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58909 60(g) 10. RY*( 1) H 1 0.00014 0.83238 11. RY*( 2) H 1 0.00001 2.33195 12. RY*( 3) H 1 0.00001 2.90991 13. RY*( 4) H 1 0.00001 2.29725 14. RY*( 1) H 2 0.00014 0.83238 15. RY*( 2) H 2 0.00001 2.77446 16. RY*( 3) H 2 0.00001 2.46116 17. RY*( 4) H 2 0.00001 2.30348 18. RY*( 1) H 3 0.00014 0.83238 19. RY*( 2) H 3 0.00001 2.75043 20. RY*( 3) H 3 0.00001 2.48510 21. RY*( 4) H 3 0.00001 2.30357 22. RY*( 1) H 4 0.00119 0.72001 23. RY*( 2) H 4 0.00022 2.29792 24. RY*( 3) H 4 0.00021 2.15136 25. RY*( 4) H 4 0.00001 2.96011 26. RY*( 1) H 5 0.00119 0.71999 27. RY*( 2) H 5 0.00022 2.29792 28. RY*( 3) H 5 0.00021 2.15137 29. RY*( 4) H 5 0.00001 2.96012 30. RY*( 1) H 6 0.00119 0.71999 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15137 33. RY*( 4) H 6 0.00001 2.96012 34. RY*( 1) N 7 0.00048 1.25773 35. RY*( 2) N 7 0.00032 2.28892 36. RY*( 3) N 7 0.00032 2.28891 37. RY*( 4) N 7 0.00003 0.95480 38. RY*( 5) N 7 0.00000 3.82322 39. RY*( 6) N 7 0.00000 2.25284 40. RY*( 7) N 7 0.00000 0.76438 41. RY*( 8) N 7 0.00000 0.76611 42. RY*( 9) N 7 0.00000 2.25114 43. RY*( 10) N 7 0.00000 2.29889 44. RY*( 1) B 8 0.00100 0.54822 45. RY*( 2) B 8 0.00100 0.54822 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82440 48. RY*( 5) B 8 0.00000 3.51455 49. RY*( 6) B 8 0.00000 1.94891 50. RY*( 7) B 8 0.00000 1.63389 51. RY*( 8) B 8 0.00000 1.63514 52. RY*( 9) B 8 0.00000 1.94775 53. RY*( 10) B 8 0.00000 1.83569 54. BD*( 1) H 1 - B 8 0.00206 0.48687 55. BD*( 1) H 2 - B 8 0.00206 0.48687 56. BD*( 1) H 3 - B 8 0.00206 0.48687 57. BD*( 1) H 4 - N 7 0.00812 0.41799 58. BD*( 1) H 5 - N 7 0.00812 0.41800 59. BD*( 1) H 6 - N 7 0.00812 0.41800 60. BD*( 1) N 7 - B 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 -0.0005 -0.0003 17.2958 17.6386 37.4385 Low frequencies --- 265.8400 632.2182 639.3651 Diagonal vibrational polarizability: 2.5467368 2.5472136 5.0250554 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 A Frequencies -- 265.8399 632.2182 639.3650 Red. masses -- 1.0078 5.0010 1.0452 Frc consts -- 0.0420 1.1777 0.2517 IR Inten -- 0.0000 14.0312 3.5500 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.01 0.00 0.00 -0.04 -0.29 -0.12 0.07 -0.29 2 1 0.17 -0.32 0.00 0.03 0.01 -0.29 -0.10 0.11 -0.16 3 1 0.19 0.31 0.00 -0.03 0.01 -0.29 -0.08 0.08 0.45 4 1 -0.45 0.01 0.00 0.00 0.00 0.36 -0.16 0.11 -0.38 5 1 0.23 0.38 -0.01 0.00 0.01 0.36 -0.13 0.13 0.58 6 1 0.21 -0.39 0.01 0.00 0.01 0.36 -0.15 0.14 -0.20 7 7 0.00 0.00 0.00 0.00 0.00 0.36 0.04 -0.03 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 -0.48 0.02 -0.02 0.00 4 5 6 A A A Frequencies -- 639.4072 1069.3529 1069.3758 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2518 0.8991 0.8991 IR Inten -- 3.5491 40.5078 40.5086 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.08 -0.35 -0.15 0.02 -0.27 -0.07 -0.03 0.57 2 1 0.06 0.10 0.43 -0.09 0.11 -0.36 0.02 -0.11 -0.52 3 1 0.09 0.12 -0.08 -0.04 0.02 0.63 -0.08 -0.15 -0.05 4 1 0.14 0.12 -0.45 0.11 -0.03 0.19 0.06 0.06 -0.41 5 1 0.13 0.16 -0.10 0.06 -0.03 -0.45 0.06 0.11 0.04 6 1 0.11 0.15 0.55 0.08 -0.07 0.26 0.01 0.10 0.37 7 7 -0.03 -0.04 0.00 -0.09 0.05 0.00 -0.05 -0.09 0.00 8 5 -0.02 -0.02 0.00 0.12 -0.06 0.00 0.06 0.12 0.00 7 8 9 A A A Frequencies -- 1196.4922 1203.7758 1203.8019 Red. masses -- 1.1452 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0433 3.4968 3.4977 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 0.55 0.59 -0.09 0.17 -0.46 -0.09 0.23 2 1 0.15 0.09 0.55 -0.16 0.02 -0.28 -0.34 0.66 0.03 3 1 -0.15 0.10 0.55 0.32 0.62 0.10 0.25 0.18 -0.26 4 1 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.02 5 1 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.02 6 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 -0.01 0.00 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.06 -0.04 0.00 0.04 -0.06 0.00 10 11 12 A A A Frequencies -- 1329.3568 1676.2267 1676.2347 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5370 27.5505 27.5526 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 3 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.01 4 1 -0.01 -0.20 0.54 -0.18 -0.14 0.28 0.73 -0.05 0.07 5 1 -0.18 0.12 0.53 0.37 0.41 -0.20 0.18 0.50 0.20 6 1 0.19 0.11 0.53 -0.38 0.61 -0.09 -0.02 -0.26 -0.27 7 7 0.00 0.00 -0.11 0.01 -0.06 0.00 -0.06 -0.01 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 2470.3592 2530.2869 2530.3081 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2159 IR Inten -- 67.2119 231.3328 231.3219 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.56 0.14 -0.01 0.01 0.00 0.02 0.79 0.20 2 1 -0.49 -0.26 0.15 0.60 0.33 -0.19 0.34 0.17 -0.11 3 1 0.48 -0.29 0.15 0.57 -0.35 0.19 -0.35 0.20 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 0.00 16 17 18 A A A Frequencies -- 3462.6506 3579.5825 3579.6117 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2551 8.2447 8.2448 IR Inten -- 2.5088 27.9221 27.9225 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.01 0.55 0.17 0.02 0.77 0.27 -0.02 -0.03 -0.01 5 1 0.47 -0.28 0.18 -0.31 0.17 -0.13 0.57 -0.35 0.26 6 1 -0.48 -0.26 0.18 0.36 0.18 -0.15 0.56 0.31 -0.24 7 7 0.00 0.00 -0.04 -0.01 -0.08 0.00 -0.08 0.01 0.00 8 5 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 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56480 103.13219 103.13225 X 0.00018 0.00000 1.00000 Y 0.01347 0.99991 0.00000 Z 0.99991 -0.01347 -0.00018 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46860 17.49930 17.49929 Zero-point vibrational energy 183951.2 (Joules/Mol) 43.96540 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.48 909.62 919.90 919.96 1538.56 (Kelvin) 1538.59 1721.48 1731.96 1732.00 1912.65 2411.71 2411.72 3554.29 3640.51 3640.54 4981.98 5150.21 5150.26 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073904 Thermal correction to Enthalpy= 0.074848 Thermal correction to Gibbs Free Energy= 0.046566 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150785 Sum of electronic and thermal Enthalpies= -83.149841 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.006 59.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.045 3.094 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.381031D-21 -21.419040 -49.319162 Total V=0 0.642370D+11 10.807785 24.885845 Vib (Bot) 0.967875D-32 -32.014181 -73.715375 Vib (Bot) 1 0.728516D+00 -0.137561 -0.316745 Vib (V=0) 0.163172D+01 0.212644 0.489632 Vib (V=0) 1 0.138359D+01 0.141008 0.324684 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000040835 0.000115499 0.000001278 2 1 0.000040052 -0.000056580 -0.000099982 3 1 0.000040144 -0.000058923 0.000098856 4 1 -0.000053050 -0.000100669 -0.000001134 5 1 -0.000051996 0.000049756 -0.000083851 6 1 -0.000051854 0.000048185 0.000085091 7 7 0.000057886 0.000003053 -0.000000310 8 5 -0.000022017 -0.000000321 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115499 RMS 0.000059834 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 --- 0.00270 0.01760 0.01760 0.04248 0.05835 Eigenvalues --- 0.05835 0.08908 0.08908 0.12357 0.14023 Eigenvalues --- 0.14024 0.19805 0.30423 0.50806 0.50807 Eigenvalues --- 0.61173 0.94707 0.94708 Angle between quadratic step and forces= 45.64 degrees. Linear search not attempted -- first point. TrRot= 0.000007 0.000001 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34658 0.00004 0.00000 0.00053 0.00054 -2.34605 Y1 -2.21271 0.00012 0.00000 0.00050 0.00050 -2.21221 Z1 -0.02389 0.00000 0.00000 0.00002 0.00002 -0.02387 X2 -2.34656 0.00004 0.00000 0.00051 0.00052 -2.34604 Y2 1.08567 -0.00006 0.00000 -0.00024 -0.00024 1.08544 Z2 1.92820 -0.00010 0.00000 -0.00044 -0.00044 1.92777 X3 -2.34657 0.00004 0.00000 0.00051 0.00052 -2.34605 Y3 1.12705 -0.00006 0.00000 -0.00027 -0.00027 1.12678 Z3 -1.90432 0.00010 0.00000 0.00042 0.00042 -1.90390 X4 2.07263 -0.00005 0.00000 -0.00057 -0.00057 2.07207 Y4 1.79658 -0.00010 0.00000 -0.00016 -0.00016 1.79642 Z4 0.01939 0.00000 0.00000 0.00001 0.00001 0.01940 X5 2.07266 -0.00005 0.00000 -0.00059 -0.00058 2.07207 Y5 -0.91507 0.00005 0.00000 0.00006 0.00006 -0.91501 Z5 1.54618 -0.00008 0.00000 -0.00014 -0.00014 1.54604 X6 2.07265 -0.00005 0.00000 -0.00058 -0.00057 2.07208 Y6 -0.88149 0.00005 0.00000 0.00009 0.00009 -0.88140 Z6 -1.56557 0.00009 0.00000 0.00013 0.00013 -1.56544 X7 1.38189 0.00006 0.00000 -0.00027 -0.00026 1.38163 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -1.77029 -0.00002 0.00000 0.00041 0.00041 -1.76988 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000581 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-1.735755D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L2-004|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JH3416 |07-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty integral=grid=ultrafine||BH3NH3 Frequency and MO's||0,1|H,-1.241757 ,-1.170915,-0.01264|H,-1.241748,0.574513,1.020362|H,-1.24175,0.596407, -1.007721|H,1.096789,0.950708,0.01026|H,1.096802,-0.484235,0.818201|H, 1.0968,-0.466463,-0.828463|N,0.731265,-0.000001,0.|B,-0.936799,-0.0000 01,0.||Version=EM64W-G09RevD.01|State=1-A|HF=-83.224689|RMSD=4.183e-00 9|RMSF=5.983e-005|ZeroPoint=0.0700633|Thermal=0.0739037|Dipole=2.18949 61,0.0000027,-0.0000012|DipoleDeriv=-0.1964512,0.0138472,0.0001492,-0. 088015,-0.4051005,-0.0032427,-0.0009498,-0.0032435,-0.1045984,-0.19644 89,-0.0067968,-0.0120748,0.0431839,-0.1769161,-0.1285037,0.076695,-0.1 285008,-0.3327954,-0.1964494,-0.0070542,0.0119254,0.0448314,-0.1825378 ,0.1317471,-0.0757457,0.1317451,-0.3271769,0.1660516,-0.0605652,-0.000 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Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 07 18:34:58 2019.