Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7216. 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 16-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\op116\3rdyearlab\OliviaPini_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 H 1.24184 -0.90794 -0.73978 H 1.24183 1.09464 -0.41641 H 1.24183 -0.1867 1.15619 H -1.09696 -0.88859 0.33806 H -1.09696 0.73707 0.60051 H -1.09696 0.15152 -0.93858 B 0.93664 0. 0. N -0.73111 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 1.241836 -0.907939 -0.739780 2 1 0 1.241832 1.094639 -0.416408 3 1 0 1.241834 -0.186699 1.156189 4 1 0 -1.096961 -0.888592 0.338064 5 1 0 -1.096959 0.737069 0.600510 6 1 0 -1.096960 0.151523 -0.938575 7 5 0 0.936635 0.000000 0.000000 8 7 0 -0.731114 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028519 0.000000 3 H 2.028518 2.028519 0.000000 4 H 2.575285 3.157908 2.575256 0.000000 5 H 3.157909 2.575252 2.575282 1.646709 0.000000 6 H 2.575256 2.575281 3.157909 1.646708 1.646708 7 B 1.210279 1.210279 1.210279 2.244860 2.244858 8 N 2.294376 2.294373 2.294374 1.018689 1.018688 6 7 8 6 H 0.000000 7 B 2.244859 0.000000 8 N 1.018688 1.667749 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 0.742667 -0.901594 1.244733 2 1 0 0.412894 1.099930 1.238325 3 1 0 -1.155598 -0.186423 1.242425 4 1 0 -0.335210 -0.893171 -1.094114 5 1 0 -0.602853 0.731634 -1.099310 6 1 0 0.938097 0.151015 -1.097439 7 5 0 -0.000009 0.002995 0.936630 8 7 0 0.000007 -0.002338 -0.731110 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4567474 17.5018559 17.5018533 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 40.4345813669 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=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. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2246882410 A.U. after 11 cycles NFock= 11 Conv=0.53D-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=2557731. 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 1.17D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.37D-04 7.35D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.39D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 5.67D-06. 3 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.07D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 123 with 27 vectors. Isotropic polarizability for W= 0.000000 23.73 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 -- -14.41350 -6.67470 -0.94742 -0.54782 -0.54782 Alpha occ. eigenvalues -- -0.50383 -0.34684 -0.26695 -0.26695 Alpha virt. eigenvalues -- 0.02808 0.10574 0.10574 0.18575 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24951 0.45505 0.45505 0.47856 Alpha virt. eigenvalues -- 0.65295 0.65296 0.66863 0.78876 0.80126 Alpha virt. eigenvalues -- 0.80126 0.88729 0.95644 0.95644 0.99929 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54900 1.54900 Alpha virt. eigenvalues -- 1.66068 1.76050 1.76051 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18086 2.18086 2.27006 2.27006 2.29432 Alpha virt. eigenvalues -- 2.44288 2.44288 2.44797 2.69117 2.69117 Alpha virt. eigenvalues -- 2.72477 2.90612 2.90612 3.03972 3.16298 Alpha virt. eigenvalues -- 3.21845 3.21845 3.40156 3.40156 3.63718 Alpha virt. eigenvalues -- 4.11326 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41350 -6.67470 -0.94742 -0.54782 -0.54782 1 1 H 1S 0.00004 -0.00063 0.00783 0.01998 -0.00285 2 2S 0.00008 0.00506 0.00792 0.01916 -0.00273 3 3PX -0.00001 -0.00019 -0.00085 -0.00018 0.00074 4 3PY 0.00001 0.00023 0.00103 0.00042 0.00052 5 3PZ 0.00002 -0.00009 -0.00084 -0.00059 0.00008 6 2 H 1S 0.00004 -0.00063 0.00783 -0.00753 0.01873 7 2S 0.00008 0.00506 0.00792 -0.00722 0.01796 8 3PX 0.00000 -0.00010 -0.00047 0.00085 0.00017 9 3PY -0.00001 -0.00028 -0.00126 -0.00014 -0.00051 10 3PZ 0.00002 -0.00009 -0.00083 0.00022 -0.00055 11 3 H 1S 0.00004 -0.00063 0.00783 -0.01246 -0.01589 12 2S 0.00008 0.00506 0.00791 -0.01194 -0.01523 13 3PX 0.00001 0.00029 0.00132 -0.00015 -0.00044 14 3PY 0.00000 0.00005 0.00022 -0.00075 0.00050 15 3PZ 0.00002 -0.00009 -0.00083 0.00037 0.00047 16 4 H 1S 0.00022 0.00012 0.13829 0.10218 -0.25425 17 2S -0.00040 0.00134 0.01202 0.05766 -0.14346 18 3PX -0.00003 0.00005 0.00651 0.01180 0.00119 19 3PY -0.00007 0.00012 0.01729 -0.00071 -0.00974 20 3PZ -0.00003 0.00023 0.00523 0.00244 -0.00604 21 5 H 1S 0.00022 0.00012 0.13829 -0.27127 0.03863 22 2S -0.00040 0.00134 0.01201 -0.15307 0.02180 23 3PX -0.00005 0.00008 0.01170 -0.00454 0.01016 24 3PY 0.00006 -0.00010 -0.01426 0.00823 0.00663 25 3PZ -0.00003 0.00023 0.00533 -0.00651 0.00090 26 6 H 1S 0.00022 0.00012 0.13829 0.16909 0.21561 27 2S -0.00040 0.00134 0.01202 0.09541 0.12166 28 3PX 0.00008 -0.00013 -0.01821 -0.00414 -0.00848 29 3PY 0.00001 -0.00002 -0.00298 -0.01038 0.00623 30 3PZ -0.00003 0.00023 0.00530 0.00407 0.00513 31 7 B 1S -0.00001 0.99298 -0.02705 0.00000 0.00000 32 2S -0.00017 0.05629 0.03786 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.03495 0.03207 34 2PY 0.00000 0.00000 -0.00013 -0.03207 0.03495 35 2PZ -0.00021 -0.00146 -0.04155 0.00010 -0.00011 36 3S -0.00073 -0.02599 -0.01979 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00134 -0.00123 38 3PY 0.00000 0.00000 0.00003 0.00123 -0.00134 39 3PZ 0.00024 0.00134 0.00935 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00343 -0.00026 -0.00074 41 4YY 0.00000 -0.00921 -0.00343 0.00029 0.00071 42 4ZZ 0.00046 -0.00923 0.01345 -0.00003 0.00003 43 4XY 0.00000 0.00000 0.00000 -0.00087 0.00029 44 4XZ 0.00000 0.00000 0.00000 -0.00538 -0.00494 45 4YZ 0.00000 0.00000 0.00006 0.00494 -0.00538 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42802 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.36459 0.33457 49 2PY 0.00000 0.00000 -0.00020 -0.33457 0.36459 50 2PZ -0.00085 -0.00036 -0.06397 0.00107 -0.00116 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.18650 0.17115 53 3PY 0.00000 0.00001 -0.00007 -0.17114 0.18650 54 3PZ 0.00033 0.00170 -0.02088 0.00055 -0.00060 55 4XX -0.00828 -0.00020 -0.00880 0.00413 0.01172 56 4YY -0.00828 -0.00020 -0.00880 -0.00405 -0.01180 57 4ZZ -0.00847 -0.00058 -0.00781 -0.00007 0.00008 58 4XY 0.00000 0.00000 0.00000 0.01348 -0.00481 59 4XZ 0.00000 0.00000 0.00000 -0.01438 -0.01314 60 4YZ 0.00000 0.00000 0.00000 0.01317 -0.01430 6 7 8 9 10 O O O O V Eigenvalues -- -0.50383 -0.34684 -0.26695 -0.26695 0.02808 1 1 H 1S 0.10010 -0.13730 -0.16734 0.21424 0.01761 2 2S 0.07588 -0.14674 -0.19584 0.25073 -0.10484 3 3PX -0.00464 0.00380 0.00548 -0.00021 -0.00106 4 3PY 0.00564 -0.00463 0.00006 0.00550 0.00130 5 3PZ -0.00297 -0.00063 0.00305 -0.00392 0.00459 6 2 H 1S 0.10010 -0.13730 0.26921 0.03780 0.01761 7 2S 0.07588 -0.14674 0.31506 0.04424 -0.10484 8 3PX -0.00258 0.00211 -0.00265 0.00475 -0.00059 9 3PY -0.00685 0.00560 -0.00492 -0.00262 -0.00155 10 3PZ -0.00293 -0.00067 -0.00489 -0.00068 0.00460 11 3 H 1S 0.10010 -0.13730 -0.10187 -0.25204 0.01761 12 2S 0.07587 -0.14674 -0.11921 -0.29497 -0.10483 13 3PX 0.00721 -0.00591 -0.00288 -0.00477 0.00165 14 3PY 0.00118 -0.00098 0.00462 -0.00283 0.00029 15 3PZ -0.00296 -0.00065 0.00184 0.00460 0.00459 16 4 H 1S -0.06606 -0.04111 0.06564 0.00922 -0.06483 17 2S -0.03299 -0.06123 0.06911 0.00971 -0.84303 18 3PX -0.00216 -0.00103 0.00061 -0.00154 0.00420 19 3PY -0.00571 -0.00271 0.00093 0.00074 0.01115 20 3PZ 0.00821 0.00995 -0.00224 -0.00032 0.00239 21 5 H 1S -0.06606 -0.04111 -0.04080 0.05223 -0.06483 22 2S -0.03299 -0.06123 -0.04296 0.05500 -0.84301 23 3PX -0.00389 -0.00186 -0.00148 -0.00027 0.00755 24 3PY 0.00476 0.00230 -0.00033 -0.00135 -0.00920 25 3PZ 0.00818 0.00993 0.00139 -0.00178 0.00245 26 6 H 1S -0.06606 -0.04111 -0.02483 -0.06145 -0.06483 27 2S -0.03299 -0.06123 -0.02615 -0.06471 -0.84303 28 3PX 0.00605 0.00289 0.00067 0.00090 -0.01174 29 3PY 0.00102 0.00051 -0.00151 0.00081 -0.00193 30 3PZ 0.00819 0.00994 0.00085 0.00209 0.00243 31 7 B 1S -0.16038 0.09556 0.00000 0.00000 -0.01376 32 2S 0.24173 -0.16424 0.00000 0.00000 0.01913 33 2PX 0.00000 0.00000 0.08198 0.36522 0.00000 34 2PY -0.00024 -0.00075 0.36521 -0.08198 0.00038 35 2PZ -0.07422 -0.23497 -0.00117 0.00027 0.11810 36 3S 0.15358 -0.14012 0.00000 0.00000 0.21127 37 3PX 0.00000 0.00000 0.03446 0.15349 0.00000 38 3PY -0.00004 -0.00016 0.15350 -0.03446 0.00072 39 3PZ -0.01271 -0.04992 -0.00049 0.00011 0.22358 40 4XX -0.00313 -0.01773 -0.01369 -0.01591 -0.00123 41 4YY -0.00313 -0.01773 0.01373 0.01590 -0.00123 42 4ZZ 0.01030 0.03164 -0.00003 0.00001 -0.00569 43 4XY 0.00000 0.00000 0.01838 -0.01579 0.00000 44 4XZ 0.00000 0.00000 0.00125 0.00587 0.00000 45 4YZ 0.00005 0.00018 0.00577 -0.00137 -0.00002 46 8 N 1S -0.01269 -0.05034 0.00000 0.00000 -0.13141 47 2S 0.02593 0.12070 0.00000 0.00000 0.19936 48 2PX 0.00000 0.00000 -0.01574 -0.07013 0.00000 49 2PY 0.00125 0.00121 -0.07013 0.01574 -0.00052 50 2PZ 0.39137 0.37978 0.00022 -0.00005 -0.16067 51 3S 0.05292 0.22898 0.00000 0.00000 1.77308 52 3PX 0.00000 0.00000 -0.00511 -0.02275 0.00001 53 3PY 0.00079 0.00082 -0.02275 0.00511 -0.00097 54 3PZ 0.24660 0.25578 0.00007 -0.00002 -0.30163 55 4XX -0.00143 0.00033 -0.00361 -0.00420 -0.04114 56 4YY -0.00143 0.00033 0.00370 0.00418 -0.04114 57 4ZZ 0.00290 -0.01055 -0.00009 0.00002 -0.02852 58 4XY 0.00000 0.00000 0.00486 -0.00412 0.00000 59 4XZ 0.00000 0.00000 0.00346 0.01550 0.00000 60 4YZ 0.00002 -0.00004 0.01547 -0.00349 0.00005 11 12 13 14 15 V V V V V Eigenvalues -- 0.10574 0.10574 0.18575 0.22058 0.22058 1 1 H 1S 0.00268 -0.00686 -0.04528 -0.06074 -0.08468 2 2S -0.00977 0.02493 -0.31543 -1.10367 -1.53875 3 3PX -0.00145 -0.00085 -0.00248 -0.01085 0.00775 4 3PY -0.00138 -0.00021 0.00307 -0.00886 0.00640 5 3PZ 0.00131 -0.00333 0.01321 -0.00007 -0.00016 6 2 H 1S -0.00728 0.00111 -0.04529 0.10371 -0.01026 7 2S 0.02646 -0.00402 -0.31549 1.88437 -0.18633 8 3PX -0.00045 -0.00197 -0.00138 0.00160 0.01605 9 3PY -0.00028 0.00081 -0.00362 -0.00055 -0.00605 10 3PZ -0.00354 0.00054 0.01323 0.00017 0.00000 11 3 H 1S 0.00461 0.00575 -0.04528 -0.04297 0.09494 12 2S -0.01670 -0.02091 -0.31539 -0.78088 1.72517 13 3PX 0.00002 -0.00054 0.00386 0.00257 0.00111 14 3PY -0.00169 0.00128 0.00068 -0.01549 -0.00702 15 3PZ 0.00224 0.00279 0.01321 -0.00002 0.00018 16 4 H 1S 0.13725 -0.02092 0.04227 -0.05417 0.00536 17 2S 1.55362 -0.23677 0.43318 -0.10205 0.01006 18 3PX -0.00046 0.00780 -0.00072 0.00022 -0.00137 19 3PY -0.00473 -0.00219 -0.00191 0.00103 0.00040 20 3PZ -0.00564 0.00087 0.00399 0.01838 -0.00182 21 5 H 1S -0.05051 0.12932 0.04227 0.03173 0.04424 22 2S -0.57177 1.46386 0.43320 0.05976 0.08335 23 3PX 0.00695 -0.00044 -0.00130 0.00053 -0.00115 24 3PY 0.00353 0.00520 0.00160 0.00115 0.00005 25 3PZ 0.00207 -0.00535 0.00398 -0.01077 -0.01501 26 6 H 1S -0.08674 -0.10840 0.04226 0.02245 -0.04960 27 2S -0.98186 -1.22709 0.43318 0.04232 -0.09342 28 3PX -0.00389 -0.00274 0.00202 0.00019 -0.00099 29 3PY 0.00583 -0.00561 0.00035 0.00133 0.00049 30 3PZ 0.00356 0.00449 0.00398 -0.00762 0.01683 31 7 B 1S 0.00000 0.00000 0.03295 -0.00001 0.00000 32 2S 0.00000 0.00000 -0.02333 0.00000 0.00000 33 2PX 0.01591 0.02834 0.00000 -0.07839 0.29262 34 2PY 0.02834 -0.01591 0.00116 -0.29261 -0.07839 35 2PZ -0.00009 0.00005 0.36076 0.00095 0.00025 36 3S 0.00000 0.00000 -0.16832 0.00011 -0.00006 37 3PX -0.06855 -0.12216 0.00003 -0.48974 1.82829 38 3PY -0.12217 0.06856 0.00440 -1.82828 -0.48974 39 3PZ 0.00040 -0.00023 1.36346 0.00588 0.00157 40 4XX -0.00348 -0.00223 -0.01400 -0.01148 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4XX 0.00222 0.00186 -0.00002 -0.00001 0.00001 56 4YY -0.00143 -0.00172 -0.00008 0.00000 -0.00001 57 4ZZ -0.00032 0.00036 -0.00006 0.00000 0.00001 58 4XY 0.00024 0.00003 0.00000 -0.00011 0.00000 59 4XZ 0.00266 0.00035 0.00009 0.00001 -0.00003 60 4YZ 0.00007 0.00001 0.00001 0.00006 0.00000 31 32 33 34 35 31 7 B 1S 2.04320 32 2S 0.00018 0.18002 33 2PX 0.00000 0.00000 0.28471 34 2PY 0.00000 0.00000 0.00000 0.28470 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12490 36 3S -0.02515 0.09822 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07334 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07334 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01532 40 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00393 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 N 1S 0.00000 -0.00005 0.00000 0.00000 -0.00095 47 2S 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0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00059 0.00000 0.00000 -0.00015 0.00000 47 2S -0.00896 0.00000 0.00000 0.00187 -0.00015 48 2PX 0.00000 -0.00275 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00275 0.00000 0.00000 50 2PZ 0.00206 0.00000 0.00000 0.00656 -0.00049 51 3S -0.02824 0.00000 0.00000 0.00977 -0.00170 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00226 0.00000 0.00000 0.00777 -0.00334 55 4XX -0.00003 0.00000 0.00000 0.00006 0.00001 56 4YY -0.00003 0.00000 0.00000 0.00006 0.00000 57 4ZZ 0.00108 0.00000 0.00000 -0.00032 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00052 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00052 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00037 0.00275 43 4XY 0.00000 0.00000 0.00118 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00361 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00061 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00061 50 2PZ -0.00049 0.00745 0.00000 0.00000 0.00000 51 3S -0.00170 0.00848 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00077 54 3PZ -0.00334 0.00915 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 N 1S 2.05991 47 2S -0.02647 0.39930 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50005 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60299 51 3S -0.03326 0.33389 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13183 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13183 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20251 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 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 0.48861 52 3PX 0.00000 0.12924 53 3PY 0.00000 0.00000 0.12924 54 3PZ 0.00000 0.00000 0.00000 0.25335 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00003 57 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 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 0.00067 57 4ZZ 0.00009 0.00051 58 4XY 0.00000 0.00000 0.00049 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 Gross orbital populations: 1 1 1 H 1S 0.52239 2 2S 0.58899 3 3PX 0.00210 4 3PY 0.00260 5 3PZ 0.00091 6 2 H 1S 0.52239 7 2S 0.58900 8 3PX 0.00139 9 3PY 0.00332 10 3PZ 0.00089 11 3 H 1S 0.52239 12 2S 0.58899 13 3PX 0.00356 14 3PY 0.00114 15 3PZ 0.00090 16 4 H 1S 0.50800 17 2S 0.16577 18 3PX 0.00529 19 3PY 0.01212 20 3PZ 0.00655 21 5 H 1S 0.50800 22 2S 0.16577 23 3PX 0.00781 24 3PY 0.00957 25 3PZ 0.00658 26 6 H 1S 0.50800 27 2S 0.16577 28 3PX 0.01300 29 3PY 0.00440 30 3PZ 0.00657 31 7 B 1S 1.99158 32 2S 0.51479 33 2PX 0.60219 34 2PY 0.60218 35 2PZ 0.31547 36 3S 0.33520 37 3PX 0.25537 38 3PY 0.25538 39 3PZ 0.04268 40 4XX 0.01262 41 4YY 0.01263 42 4ZZ 0.00906 43 4XY 0.00957 44 4XZ 0.00282 45 4YZ 0.00280 46 8 N 1S 1.99170 47 2S 0.78809 48 2PX 0.80876 49 2PY 0.80876 50 2PZ 0.92296 51 3S 0.84751 52 3PX 0.43261 53 3PY 0.43261 54 3PZ 0.57268 55 4XX -0.01099 56 4YY -0.01097 57 4ZZ -0.01308 58 4XY 0.00457 59 4XZ 0.00815 60 4YZ 0.00811 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766773 -0.020032 -0.020034 -0.001441 0.003401 -0.001441 2 H -0.020032 0.766777 -0.020033 0.003401 -0.001441 -0.001441 3 H -0.020034 -0.020033 0.766775 -0.001441 -0.001441 0.003401 4 H -0.001441 0.003401 -0.001441 0.419042 -0.021366 -0.021366 5 H 0.003401 -0.001441 -0.001441 -0.021366 0.419039 -0.021366 6 H -0.001441 -0.001441 0.003401 -0.021366 -0.021366 0.419040 7 B 0.417309 0.417308 0.417309 -0.017543 -0.017543 -0.017543 8 N -0.027542 -0.027542 -0.027543 0.338453 0.338453 0.338453 7 8 1 H 0.417309 -0.027542 2 H 0.417308 -0.027542 3 H 0.417309 -0.027543 4 H -0.017543 0.338453 5 H -0.017543 0.338453 6 H -0.017543 0.338453 7 B 3.582122 0.182917 8 N 0.182917 6.475820 Mulliken charges: 1 1 H -0.116993 2 H -0.116997 3 H -0.116994 4 H 0.302262 5 H 0.302265 6 H 0.302263 7 B 0.035663 8 N -0.591469 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315321 8 N 0.315321 APT charges: 1 1 H -0.235424 2 H -0.235414 3 H -0.235475 4 H 0.180505 5 H 0.180499 6 H 0.180499 7 B 0.527719 8 N -0.362909 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178594 8 N 0.178594 Electronic spatial extent (au): = 117.9546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0178 Z= -5.5671 Tot= 5.5671 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5769 YY= -15.5770 ZZ= -16.1076 XY= 0.0000 XZ= 0.0000 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1769 YY= 0.1769 ZZ= -0.3537 XY= 0.0000 XZ= 0.0000 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4050 YYY= -0.8267 ZZZ= -18.4024 XYY= -1.4046 XXY= 0.7230 XXZ= -8.1125 XZZ= 0.0000 YZZ= -0.0070 YYZ= -8.1077 XYZ= 0.0045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3062 YYYY= -34.3024 ZZZZ= -106.7166 XXXY= -0.0022 XXXZ= -0.6916 YYYX= 0.0066 YYYZ= 0.2528 ZZZX= 0.0004 ZZZY= -0.1155 XXYY= -11.4379 XXZZ= -23.5221 YYZZ= -23.5269 XXYZ= -0.4075 YYXZ= 0.6920 ZZXY= -0.0044 N-N= 4.043458136693D+01 E-N=-2.729547877000D+02 KE= 8.236554991503D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413496 21.956813 2 O -6.674705 10.799467 3 O -0.947421 1.854101 4 O -0.547824 1.347899 5 O -0.547824 1.347897 6 O -0.503829 1.216998 7 O -0.346843 1.213416 8 O -0.266948 0.723092 9 O -0.266948 0.723092 10 V 0.028076 1.063554 11 V 0.105740 1.056338 12 V 0.105741 1.056339 13 V 0.185754 1.078239 14 V 0.220580 0.666642 15 V 0.220582 0.666643 16 V 0.249515 1.207964 17 V 0.455045 1.389885 18 V 0.455047 1.389883 19 V 0.478561 1.641855 20 V 0.652955 1.724149 21 V 0.652957 1.724149 22 V 0.668626 2.060485 23 V 0.788756 2.229291 24 V 0.801256 2.817982 25 V 0.801258 2.817980 26 V 0.887289 2.302232 27 V 0.956440 2.076139 28 V 0.956441 2.076139 29 V 0.999287 2.324976 30 V 1.184983 2.115888 31 V 1.184984 2.115888 32 V 1.441483 2.588725 33 V 1.548998 2.505633 34 V 1.548998 2.505633 35 V 1.660680 2.851758 36 V 1.760504 2.729638 37 V 1.760505 2.729638 38 V 2.005186 2.906580 39 V 2.086596 2.772270 40 V 2.180863 3.442272 41 V 2.180864 3.442273 42 V 2.270060 3.108950 43 V 2.270060 3.108951 44 V 2.294322 3.614870 45 V 2.442880 3.301297 46 V 2.442881 3.301297 47 V 2.447973 3.174296 48 V 2.691168 3.489676 49 V 2.691169 3.489676 50 V 2.724768 3.722323 51 V 2.906120 3.973876 52 V 2.906122 3.973878 53 V 3.039722 4.390884 54 V 3.162983 5.629879 55 V 3.218452 4.591285 56 V 3.218454 4.591286 57 V 3.401562 5.212695 58 V 3.401564 5.212696 59 V 3.637178 7.738680 60 V 4.113257 9.217736 Total kinetic energy from orbitals= 8.236554991503D+01 Exact polarizability: 24.117 0.001 24.117 0.000 -0.004 22.960 Approx polarizability: 31.253 0.000 31.253 0.000 -0.016 26.349 ******************************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 H 1 S Val( 1S) 1.05825 0.04378 2 H 1 S Ryd( 2S) 0.00014 0.80216 3 H 1 px Ryd( 2p) 0.00012 2.56145 4 H 1 py Ryd( 2p) 0.00018 2.67258 5 H 1 pz Ryd( 2p) 0.00008 2.33696 6 H 2 S Val( 1S) 1.05826 0.04378 7 H 2 S Ryd( 2S) 0.00014 0.80216 8 H 2 px Ryd( 2p) 0.00005 2.40256 9 H 2 py Ryd( 2p) 0.00025 2.83325 10 H 2 pz Ryd( 2p) 0.00008 2.33517 11 H 3 S Val( 1S) 1.05825 0.04379 12 H 3 S Ryd( 2S) 0.00014 0.80216 13 H 3 px Ryd( 2p) 0.00028 2.88825 14 H 3 py Ryd( 2p) 0.00002 2.34642 15 H 3 pz Ryd( 2p) 0.00008 2.33632 16 H 4 S Val( 1S) 0.56149 0.09965 17 H 4 S Ryd( 2S) 0.00110 0.55201 18 H 4 px Ryd( 2p) 0.00026 2.37444 19 H 4 py Ryd( 2p) 0.00052 2.83907 20 H 4 pz Ryd( 2p) 0.00030 2.37370 21 H 5 S Val( 1S) 0.56149 0.09965 22 H 5 S Ryd( 2S) 0.00110 0.55201 23 H 5 px Ryd( 2p) 0.00036 2.54570 24 H 5 py Ryd( 2p) 0.00043 2.66528 25 H 5 pz Ryd( 2p) 0.00031 2.37623 26 H 6 S Val( 1S) 0.56149 0.09965 27 H 6 S Ryd( 2S) 0.00110 0.55201 28 H 6 px Ryd( 2p) 0.00055 2.89806 29 H 6 py Ryd( 2p) 0.00023 2.31384 30 H 6 pz Ryd( 2p) 0.00031 2.37532 31 B 7 S Cor( 1S) 1.99948 -6.58910 32 B 7 S Val( 2S) 0.85101 0.04268 33 B 7 S Ryd( 3S) 0.00019 0.80474 34 B 7 S Ryd( 4S) 0.00001 3.57346 35 B 7 px Val( 2p) 0.95388 0.11540 36 B 7 px Ryd( 3p) 0.00098 0.44956 37 B 7 py Val( 2p) 0.95388 0.11540 38 B 7 py Ryd( 3p) 0.00098 0.44956 39 B 7 pz Val( 2p) 0.40539 0.09577 40 B 7 pz Ryd( 3p) 0.00133 0.48326 41 B 7 dxy Ryd( 3d) 0.00093 1.98338 42 B 7 dxz Ryd( 3d) 0.00008 1.70395 43 B 7 dyz Ryd( 3d) 0.00008 1.70299 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98436 45 B 7 dz2 Ryd( 3d) 0.00143 1.93866 46 N 8 S Cor( 1S) 1.99973 -14.26092 47 N 8 S Val( 2S) 1.43852 -0.67197 48 N 8 S Ryd( 3S) 0.00104 1.39028 49 N 8 S Ryd( 4S) 0.00000 3.83671 50 N 8 px Val( 2p) 1.44431 -0.28002 51 N 8 px Ryd( 3p) 0.00046 0.76252 52 N 8 py Val( 2p) 1.44431 -0.28002 53 N 8 py Ryd( 3p) 0.00046 0.76252 54 N 8 pz Val( 2p) 1.62702 -0.30125 55 N 8 pz Ryd( 3p) 0.00337 0.79999 56 N 8 dxy Ryd( 3d) 0.00029 2.38600 57 N 8 dxz Ryd( 3d) 0.00112 2.16366 58 N 8 dyz Ryd( 3d) 0.00111 2.16197 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38772 60 N 8 dz2 Ryd( 3d) 0.00004 2.30069 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05877 0.00000 1.05825 0.00052 1.05877 H 2 -0.05877 0.00000 1.05826 0.00052 1.05877 H 3 -0.05877 0.00000 1.05825 0.00052 1.05877 H 4 0.43632 0.00000 0.56149 0.00219 0.56368 H 5 0.43632 0.00000 0.56149 0.00219 0.56368 H 6 0.43632 0.00000 0.56149 0.00219 0.56368 B 7 -0.17057 1.99948 3.16416 0.00693 5.17057 N 8 -0.96208 1.99973 5.95417 0.00818 7.96208 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02324 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97676 ( 99.8709% of 18) Natural Rydberg Basis 0.02324 ( 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) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) 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 17.95493 0.04507 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95573 ( 99.684% of 14) ================== ============================ Total Lewis 17.95493 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03585 ( 0.199% of 18) Rydberg non-Lewis 0.00922 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04507 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99083) BD ( 1) H 1 - B 7 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0103 0.0125 -0.0080 ( 46.87%) 0.6847* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.5175 -0.0044 -0.6303 0.0055 0.2281 0.0155 -0.0248 0.0026 -0.0032 -0.0050 -0.0157 2. (1.99083) BD ( 1) H 2 - B 7 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0057 -0.0152 -0.0080 ( 46.87%) 0.6847* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2877 -0.0025 0.7644 -0.0065 0.2237 0.0155 0.0167 0.0014 0.0036 -0.0191 -0.0157 3. (1.99083) BD ( 1) H 3 - B 7 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0160 0.0026 -0.0080 ( 46.87%) 0.6847* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.8052 0.0069 -0.1319 0.0012 0.2265 0.0155 0.0081 -0.0040 -0.0007 0.0240 -0.0157 4. (1.99648) BD ( 1) H 4 - N 8 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0110 -0.0292 -0.0048 ( 72.14%) 0.8494* N 8 s( 21.52%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 -0.4639 0.0081 0.0001 0.2877 0.0051 0.7647 0.0137 0.3412 0.0045 -0.0075 -0.0070 -0.0186 0.0086 0.0021 5. (1.99648) BD ( 1) H 5 - N 8 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0198 -0.0241 0.0049 ( 72.14%) 0.8494* N 8 s( 21.52%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 -0.5175 -0.0093 0.6299 0.0113 -0.3456 -0.0046 -0.0111 0.0126 -0.0154 -0.0022 -0.0020 6. (1.99648) BD ( 1) H 6 - N 8 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0308 -0.0051 0.0049 ( 72.14%) 0.8494* N 8 s( 21.52%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 0.8052 0.0144 0.1315 0.0024 -0.3440 -0.0045 0.0036 -0.0196 -0.0032 0.0108 -0.0020 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.12%) 0.4256* B 7 s( 15.50%)p 5.43( 84.24%)d 0.02( 0.26%) 0.0001 0.3932 -0.0206 0.0002 0.0000 0.0000 -0.0029 -0.0001 -0.9175 -0.0262 0.0000 0.0000 0.0003 0.0000 0.0507 ( 81.88%) 0.9049* N 8 s( 35.37%)p 1.83( 64.63%)d 0.00( 0.00%) 0.0001 0.5945 0.0160 0.0003 0.0000 0.0000 0.0026 -0.0001 0.8027 -0.0434 0.0000 0.0000 0.0000 0.0000 -0.0024 8. (1.99947) CR ( 1) B 7 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 9. (1.99973) CR ( 1) N 8 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 10. (0.00014) RY*( 1) H 1 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9898 0.0216 -0.0268 -0.1380 11. (0.00001) RY*( 2) H 1 s( 0.06%)p99.99( 99.94%) 12. (0.00001) RY*( 3) H 1 s( 0.09%)p99.99( 99.91%) 13. (0.00001) RY*( 4) H 1 s( 1.91%)p51.25( 98.09%) 14. (0.00014) RY*( 1) H 2 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9898 0.0120 0.0315 -0.1382 15. (0.00001) RY*( 2) H 2 s( 0.02%)p99.99( 99.98%) 16. (0.00001) RY*( 3) H 2 s( 0.12%)p99.99( 99.88%) 17. (0.00001) RY*( 4) H 2 s( 1.92%)p51.12( 98.08%) 18. (0.00014) RY*( 1) H 3 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9898 -0.0337 -0.0060 -0.1381 19. (0.00001) RY*( 2) H 3 s( 0.14%)p99.99( 99.86%) 20. (0.00001) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 21. (0.00001) RY*( 4) H 3 s( 1.92%)p51.20( 98.08%) 22. (0.00119) RY*( 1) H 4 s( 91.21%)p 0.10( 8.79%) 0.0017 0.9551 0.0146 0.0379 -0.2936 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9358 -0.3526 0.0012 24. (0.00021) RY*( 3) H 4 s( 8.79%)p10.38( 91.21%) 0.0002 0.2964 -0.0490 -0.1266 0.9454 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.21%)p 0.10( 8.79%) 0.0017 0.9551 0.0263 -0.0330 -0.2934 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7733 0.6341 -0.0021 28. (0.00021) RY*( 3) H 5 s( 8.79%)p10.38( 91.21%) 0.0002 0.2964 -0.0878 0.1102 0.9446 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.21%)p 0.10( 8.79%) 0.0017 0.9551 -0.0409 -0.0077 -0.2935 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.1625 0.9867 -0.0030 32. (0.00021) RY*( 3) H 6 s( 8.79%)p10.38( 91.21%) 0.0002 0.2964 0.1367 0.0254 0.9449 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0134 0.9614 0.0001 0.0065 0.0000 0.0000 0.0582 -0.2437 -0.0013 0.1124 0.0000 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0065 0.0134 0.9614 0.0000 -0.0031 -0.1124 0.0020 -0.2434 0.0597 0.0014 36. (0.00067) RY*( 3) B 7 s( 1.85%)p50.59( 93.54%)d 2.49( 4.61%) 0.0000 0.0147 -0.0577 0.1223 0.0000 0.0000 0.0002 -0.0031 0.0471 -0.9660 0.0000 0.0000 0.0012 0.0000 0.2148 37. (0.00002) RY*( 4) B 7 s( 98.98%)p 0.00( 0.15%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.76%)d55.92( 98.24%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.04%)d15.55( 93.96%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 5.87%)d16.04( 94.13%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.62%)d60.81( 98.38%) 43. (0.00000) RY*(10) B 7 s( 0.74%)p 6.81( 5.07%)d99.99( 94.19%) 44. (0.00048) RY*( 1) N 8 s( 59.98%)p 0.63( 37.67%)d 0.04( 2.35%) 0.0000 -0.0190 0.7736 -0.0318 0.0000 0.0000 -0.0001 -0.0020 -0.0349 -0.6127 0.0000 0.0000 -0.0009 0.0000 -0.1534 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0258 0.0563 0.0000 0.0000 0.0000 0.0000 -0.1007 0.9737 -0.0008 -0.1946 0.0000 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0258 0.0563 -0.0001 -0.0002 0.1946 -0.0004 0.9731 -0.1069 -0.0054 47. (0.00003) RY*( 4) N 8 s( 38.56%)p 1.59( 61.38%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.57%)d52.71( 97.58%) 54. (0.00206) BD*( 1) H 1 - B 7 ( 46.87%) 0.6847* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0103 -0.0125 0.0080 ( 53.13%) -0.7289* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.5175 0.0044 0.6303 -0.0055 -0.2281 -0.0155 0.0248 -0.0026 0.0032 0.0050 0.0157 55. (0.00206) BD*( 1) H 2 - B 7 ( 46.87%) 0.6847* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0057 0.0152 0.0080 ( 53.13%) -0.7289* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2877 0.0025 -0.7644 0.0065 -0.2237 -0.0155 -0.0167 -0.0014 -0.0036 0.0191 0.0157 56. (0.00206) BD*( 1) H 3 - B 7 ( 46.87%) 0.6847* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0160 -0.0026 0.0080 ( 53.13%) -0.7289* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.8052 -0.0069 0.1319 -0.0012 -0.2265 -0.0155 -0.0081 0.0040 0.0007 -0.0240 0.0157 57. (0.00814) BD*( 1) H 4 - N 8 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0110 -0.0292 -0.0048 ( 27.86%) -0.5278* N 8 s( 21.52%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 -0.4639 0.0081 0.0001 0.2877 0.0051 0.7647 0.0137 0.3412 0.0045 -0.0075 -0.0070 -0.0186 0.0086 0.0021 58. (0.00814) BD*( 1) H 5 - N 8 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0198 -0.0241 0.0049 ( 27.86%) -0.5278* N 8 s( 21.52%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 -0.5175 -0.0093 0.6299 0.0113 -0.3456 -0.0046 -0.0111 0.0126 -0.0154 -0.0022 -0.0020 59. (0.00814) BD*( 1) H 6 - N 8 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0308 -0.0051 0.0049 ( 27.86%) -0.5278* N 8 s( 21.52%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 0.8052 0.0144 0.1315 0.0024 -0.3440 -0.0045 0.0036 -0.0196 -0.0032 0.0108 -0.0020 60. (0.00525) BD*( 1) B 7 - N 8 ( 81.88%) 0.9049* B 7 s( 15.50%)p 5.43( 84.24%)d 0.02( 0.26%) 0.0001 0.3932 -0.0206 0.0002 0.0000 0.0000 -0.0029 -0.0001 -0.9175 -0.0262 0.0000 0.0000 0.0003 0.0000 0.0507 ( 18.12%) -0.4256* N 8 s( 35.37%)p 1.83( 64.63%)d 0.00( 0.00%) 0.0001 0.5945 0.0160 0.0003 0.0000 0.0000 0.0026 -0.0001 0.8027 -0.0434 0.0000 0.0000 0.0000 0.0000 -0.0024 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 7 104.7 129.4 -- -- -- 73.2 309.4 2.0 2. BD ( 1) H 2 - B 7 104.4 249.4 -- -- -- 73.5 69.4 2.0 3. BD ( 1) H 3 - B 7 104.6 9.3 -- -- -- 73.3 189.3 2.0 4. BD ( 1) H 4 - N 8 69.1 69.4 -- -- -- 112.6 249.4 1.7 5. BD ( 1) H 5 - N 8 68.8 309.4 -- -- -- 112.9 129.4 1.7 6. BD ( 1) H 6 - N 8 68.9 189.3 -- -- -- 112.8 9.3 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 7 / 58. BD*( 1) H 5 - N 8 2.15 0.76 0.036 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 7 / 57. BD*( 1) H 4 - N 8 2.15 0.76 0.036 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 7 / 59. BD*( 1) H 6 - N 8 2.15 0.76 0.036 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 8 / 34. RY*( 1) B 7 0.51 1.22 0.022 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.01 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.105 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99083 -0.33974 58(v),60(g) 2. BD ( 1) H 2 - B 7 1.99083 -0.33974 57(v),60(g) 3. BD ( 1) H 3 - B 7 1.99083 -0.33974 59(v),60(g) 4. BD ( 1) H 4 - N 8 1.99648 -0.67473 60(g) 5. BD ( 1) H 5 - N 8 1.99648 -0.67474 60(g) 6. BD ( 1) H 6 - N 8 1.99648 -0.67474 60(g),34(v) 7. BD ( 1) B 7 - N 8 1.99381 -0.59825 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58917 60(g) 9. CR ( 1) N 8 1.99973 -14.26080 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83229 11. RY*( 2) H 1 0.00001 2.56254 12. RY*( 3) H 1 0.00001 2.67387 13. RY*( 4) H 1 0.00001 2.30225 14. RY*( 1) H 2 0.00014 0.83229 15. RY*( 2) H 2 0.00001 2.40276 16. RY*( 3) H 2 0.00001 2.83537 17. RY*( 4) H 2 0.00001 2.30054 18. RY*( 1) H 3 0.00014 0.83229 19. RY*( 2) H 3 0.00001 2.89056 20. RY*( 3) H 3 0.00001 2.34648 21. RY*( 4) H 3 0.00001 2.30163 22. RY*( 1) H 4 0.00119 0.71934 23. RY*( 2) H 4 0.00022 2.29779 24. RY*( 3) H 4 0.00021 2.15209 25. RY*( 4) H 4 0.00001 2.95987 26. RY*( 1) H 5 0.00119 0.71935 27. RY*( 2) H 5 0.00022 2.29779 28. RY*( 3) H 5 0.00021 2.15208 29. RY*( 4) H 5 0.00001 2.95987 30. RY*( 1) H 6 0.00119 0.71935 31. RY*( 2) H 6 0.00022 2.29779 32. RY*( 3) H 6 0.00021 2.15207 33. RY*( 4) H 6 0.00001 2.95987 34. RY*( 1) B 7 0.00100 0.54825 35. RY*( 2) B 7 0.00100 0.54826 36. RY*( 3) B 7 0.00067 0.60710 37. RY*( 4) B 7 0.00002 0.82439 38. RY*( 5) B 7 0.00000 3.51464 39. RY*( 6) B 7 0.00000 1.94960 40. RY*( 7) B 7 0.00000 1.63856 41. RY*( 8) B 7 0.00000 1.63213 42. RY*( 9) B 7 0.00000 1.94454 43. RY*( 10) B 7 0.00000 1.83572 44. RY*( 1) N 8 0.00048 1.25784 45. RY*( 2) N 8 0.00032 2.28924 46. RY*( 3) N 8 0.00032 2.28925 47. RY*( 4) N 8 0.00003 0.95464 48. RY*( 5) N 8 0.00000 3.82330 49. RY*( 6) N 8 0.00000 2.25236 50. RY*( 7) N 8 0.00000 0.76444 51. RY*( 8) N 8 0.00000 0.76445 52. RY*( 9) N 8 0.00000 2.25235 53. RY*( 10) N 8 0.00000 2.29890 54. BD*( 1) H 1 - B 7 0.00206 0.48660 55. BD*( 1) H 2 - B 7 0.00206 0.48660 56. BD*( 1) H 3 - B 7 0.00206 0.48660 57. BD*( 1) H 4 - N 8 0.00814 0.41781 58. BD*( 1) H 5 - N 8 0.00814 0.41782 59. BD*( 1) H 6 - N 8 0.00814 0.41781 60. BD*( 1) B 7 - N 8 0.00525 0.26770 ------------------------------- Total Lewis 17.95493 ( 99.7496%) Valence non-Lewis 0.03585 ( 0.1992%) Rydberg non-Lewis 0.00922 ( 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 --- -0.0013 -0.0012 0.0006 20.2661 23.7950 39.7039 Low frequencies --- 266.0768 632.8452 639.9192 Diagonal vibrational polarizability: 2.5494719 2.5477025 5.0095425 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 -- 266.0705 632.8449 639.9191 Red. masses -- 1.0078 4.9884 1.0452 Frc consts -- 0.0420 1.1771 0.2522 IR Inten -- 0.0000 13.9347 3.5578 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 -0.23 0.00 0.03 -0.02 0.28 -0.01 -0.13 -0.38 2 1 0.34 -0.13 0.00 0.02 0.03 0.28 0.03 -0.11 0.41 3 1 -0.06 0.36 0.00 -0.03 0.00 0.30 0.02 -0.15 -0.02 4 1 0.42 -0.16 0.00 0.01 0.00 -0.37 0.04 -0.18 0.52 5 1 -0.35 -0.28 0.00 0.01 0.00 -0.36 0.00 -0.19 -0.49 6 1 -0.07 0.44 0.00 0.00 0.00 -0.34 0.02 -0.21 -0.03 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.00 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 -0.01 0.05 0.00 4 5 6 A A A Frequencies -- 640.3855 1069.6829 1069.7523 Red. masses -- 1.0454 1.3354 1.3342 Frc consts -- 0.2526 0.9003 0.8996 IR Inten -- 3.5643 40.6314 40.4660 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.04 -0.25 0.10 0.05 -0.47 -0.08 -0.10 -0.42 2 1 0.15 0.00 -0.21 0.16 -0.05 -0.13 0.02 -0.05 0.62 3 1 0.11 0.01 0.46 0.04 -0.05 0.60 0.01 -0.16 -0.20 4 1 0.21 0.01 -0.26 -0.12 0.03 0.09 0.00 0.07 -0.44 5 1 0.20 0.04 -0.32 -0.10 -0.01 0.34 0.05 0.10 0.30 6 1 0.17 0.02 0.59 -0.07 0.03 -0.42 0.00 0.12 0.14 7 5 -0.03 0.00 0.00 -0.13 0.02 0.00 0.02 0.13 0.00 8 7 -0.05 -0.01 0.00 0.10 -0.02 0.00 -0.02 -0.10 0.00 7 8 9 A A A Frequencies -- 1196.9480 1203.9231 1203.9767 Red. masses -- 1.1454 1.0606 1.0612 Frc consts -- 0.9668 0.9057 0.9063 IR Inten -- 108.8241 3.4829 3.5715 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.12 0.54 0.38 0.43 0.19 0.45 0.24 -0.21 2 1 -0.07 -0.15 0.54 0.65 -0.29 0.10 -0.27 -0.03 0.27 3 1 0.18 0.02 0.55 -0.10 -0.17 -0.27 -0.14 0.72 -0.05 4 1 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.01 0.00 -0.02 5 1 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 6 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 -0.02 0.00 7 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1330.3626 1676.1478 1676.2370 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2297 1.7472 1.7474 IR Inten -- 113.4474 27.5331 27.5328 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 4 1 -0.07 -0.20 0.53 0.20 -0.22 0.27 0.67 -0.20 -0.10 5 1 -0.13 0.17 0.53 0.59 0.45 -0.05 0.00 0.19 0.28 6 1 0.21 0.04 0.53 -0.19 0.45 -0.22 0.00 -0.59 -0.18 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.11 -0.04 -0.05 0.00 -0.04 0.04 0.00 13 14 15 A A A Frequencies -- 2469.0042 2528.6080 2528.8344 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6701 4.2101 4.2109 IR Inten -- 67.2962 231.4449 231.4527 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 0.43 -0.15 -0.34 0.39 -0.14 0.36 -0.46 0.16 2 1 -0.20 -0.52 -0.15 0.27 0.72 0.21 0.04 0.15 0.04 3 1 0.55 0.09 -0.15 0.25 0.03 -0.07 0.73 0.12 -0.20 4 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 7 5 0.00 0.00 0.04 -0.02 -0.10 0.00 -0.10 0.02 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3461.5990 3578.1663 3578.2564 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2509 8.2379 8.2384 IR Inten -- 2.4934 27.8590 27.8522 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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 -0.19 -0.51 -0.18 0.27 0.71 0.28 0.01 0.08 0.03 5 1 -0.35 0.42 -0.18 -0.30 0.34 -0.17 0.38 -0.48 0.23 6 1 0.54 0.09 -0.18 0.31 0.03 -0.11 0.69 0.12 -0.26 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.04 -0.02 -0.08 0.00 -0.08 0.02 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56876 103.11713 103.11715 X -0.00001 0.00000 1.00000 Y 0.00320 0.99999 0.00000 Z 0.99999 -0.00320 0.00001 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52536 0.83996 0.83996 Rotational constants (GHZ): 73.45675 17.50186 17.50185 Zero-point vibrational energy 183930.1 (Joules/Mol) 43.96036 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.82 910.52 920.70 921.37 1539.03 (Kelvin) 1539.13 1722.14 1732.17 1732.25 1914.09 2411.60 2411.73 3552.34 3638.10 3638.42 4980.46 5148.18 5148.31 Zero-point correction= 0.070055 (Hartree/Particle) Thermal correction to Energy= 0.073894 Thermal correction to Enthalpy= 0.074838 Thermal correction to Gibbs Free Energy= 0.046559 Sum of electronic and zero-point Energies= -83.154633 Sum of electronic and thermal Energies= -83.150794 Sum of electronic and thermal Enthalpies= -83.149850 Sum of electronic and thermal Free Energies= -83.178129 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.369 12.000 59.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.592 6.038 3.089 Vibration 1 0.672 1.735 1.622 Q Log10(Q) Ln(Q) Total Bot 0.383890D-21 -21.415793 -49.311685 Total V=0 0.641706D+11 10.807336 24.884810 Vib (Bot) 0.975203D-32 -32.010905 -73.707832 Vib (Bot) 1 0.727801D+00 -0.137987 -0.317728 Vib (V=0) 0.163014D+01 0.212224 0.488663 Vib (V=0) 1 0.138300D+01 0.140823 0.324257 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578587D+04 3.762369 8.663175 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000073703 0.000160065 0.000132408 2 1 -0.000067061 -0.000193801 0.000077150 3 1 -0.000080458 0.000031222 -0.000201595 4 1 0.000099068 0.000138366 -0.000056043 5 1 0.000099297 -0.000108248 -0.000093335 6 1 0.000104705 -0.000020520 0.000138452 7 5 0.000155276 0.000007105 -0.000004367 8 7 -0.000237123 -0.000014189 0.000007329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237123 RMS 0.000115160 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 0.01763 0.01766 0.04251 0.05835 Eigenvalues --- 0.05839 0.08910 0.08913 0.12366 0.14018 Eigenvalues --- 0.14027 0.19822 0.30427 0.50744 0.50754 Eigenvalues --- 0.61183 0.94628 0.94633 Angle between quadratic step and forces= 45.15 degrees. Linear search not attempted -- first point. TrRot= -0.000034 -0.000001 0.000002 0.000001 0.000003 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.34673 -0.00007 0.00000 -0.00074 -0.00078 2.34595 Y1 -1.71576 0.00016 0.00000 0.00070 0.00071 -1.71505 Z1 -1.39798 0.00013 0.00000 0.00045 0.00045 -1.39754 X2 2.34672 -0.00007 0.00000 -0.00060 -0.00064 2.34608 Y2 2.06857 -0.00019 0.00000 -0.00074 -0.00073 2.06784 Z2 -0.78690 0.00008 0.00000 0.00037 0.00037 -0.78653 X3 2.34673 -0.00008 0.00000 -0.00080 -0.00082 2.34590 Y3 -0.35281 0.00003 0.00000 0.00005 0.00006 -0.35275 Z3 2.18488 -0.00020 0.00000 -0.00085 -0.00085 2.18403 X4 -2.07296 0.00010 0.00000 0.00085 0.00082 -2.07213 Y4 -1.67920 0.00014 0.00000 0.00011 0.00011 -1.67909 Z4 0.63885 -0.00006 0.00000 0.00007 0.00008 0.63892 X5 -2.07295 0.00010 0.00000 0.00085 0.00082 -2.07214 Y5 1.39286 -0.00011 0.00000 -0.00001 -0.00002 1.39284 Z5 1.13480 -0.00009 0.00000 -0.00015 -0.00014 1.13466 X6 -2.07295 0.00010 0.00000 0.00090 0.00086 -2.07209 Y6 0.28634 -0.00002 0.00000 -0.00013 -0.00013 0.28620 Z6 -1.77365 0.00014 0.00000 0.00010 0.00010 -1.77355 X7 1.76998 0.00016 0.00000 -0.00014 -0.00017 1.76981 Y7 0.00000 0.00001 0.00000 0.00003 0.00004 0.00004 Z7 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 X8 -1.38161 -0.00024 0.00000 -0.00006 -0.00009 -1.38170 Y8 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 Z8 0.00000 0.00001 0.00000 0.00003 0.00004 0.00004 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.000865 0.001800 YES RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-4.870772D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-132|Freq|RB3LYP|6-31G(d,p)|B1H6N1|OP116|16- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| NH3BH3 frequency and MOs||0,1|H,1.241836,-0.907939,-0.73978|H,1.241832 ,1.094639,-0.416408|H,1.241834,-0.186699,1.156189|H,-1.096961,-0.88859 2,0.338064|H,-1.096959,0.737069,0.60051|H,-1.09696,0.151523,-0.938575| B,0.936635,0.,0.|N,-0.731114,0.,0.||Version=EM64W-G09RevD.01|State=1-A |HF=-83.2246882|RMSD=5.305e-009|RMSF=1.152e-004|ZeroPoint=0.0700553|Th ermal=0.0738942|Dipole=-2.1902826,0.0000002,-0.0000025|DipoleDeriv=-0. 1964493,-0.0106814,-0.008705,0.0682645,-0.2852678,-0.1471934,0.0556224 ,-0.1472194,-0.2245546,-0.1964212,0.012909,-0.0048757,-0.0822879,-0.36 72336,0.0999438,0.031332,0.0999244,-0.1425862,-0.196503,-0.0022439,0.0 136025,0.0140273,-0.1122803,0.0473241,-0.0869651,0.047332,-0.3976409,0 .165832,-0.0566807,0.0215619,-0.0348601,0.1758874,0.0106428,0.0132639, 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