Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7740. 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 08-May-2019 ****************************************** %chk=H:\Year 2 - Inorganic Computing Lab\3rdYearLab\NH3 + BH3 Tings\isi17_NH3BH3 _FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,savenbo,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=1,73=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- NH3BH3_Frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.09687 -0.43919 0.84321 H -1.09677 0.94989 -0.04132 H -1.09676 -0.51069 -0.80198 H 1.24186 0.54114 -1.03844 H 1.24174 0.62878 0.98788 H 1.24175 -1.16992 0.05061 B 0.93678 -0.00001 0.00001 N -0.73127 0.00001 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 -1.096868 -0.439188 0.843209 2 1 0 -1.096772 0.949888 -0.041322 3 1 0 -1.096759 -0.510688 -0.801984 4 1 0 1.241864 0.541141 -1.038438 5 1 0 1.241742 0.628779 0.987883 6 1 0 1.241752 -1.169923 0.050605 7 5 0 0.936783 -0.000010 0.000010 8 7 0 -0.731268 0.000006 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646793 0.000000 3 H 1.646746 1.646781 0.000000 4 H 3.157738 2.574982 2.575153 0.000000 5 H 2.574991 2.575077 3.157625 2.028215 0.000000 6 H 2.575138 3.157648 2.574904 2.028239 2.028255 7 B 2.244905 2.244852 2.244834 1.210080 1.210070 8 N 1.018605 1.018615 1.018612 2.294435 2.294349 6 7 8 6 H 0.000000 7 B 1.210067 0.000000 8 N 2.294363 1.668051 0.000000 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 -1.096868 0.440081 -0.842743 2 1 0 -1.096772 -0.949931 0.040316 3 1 0 -1.096759 0.509839 0.802525 4 1 0 1.241864 -0.542241 1.037864 5 1 0 1.241742 -0.627733 -0.988548 6 1 0 1.241753 1.169976 -0.049366 7 5 0 0.936783 0.000010 -0.000010 8 7 0 -0.731268 -0.000006 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4667471 17.4992907 17.4991823 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 40.4347179440 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) = -83.2246900819 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 1.05D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.69D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.43D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.31D-06. 4 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= 3.55D-15 Solved reduced A of dimension 124 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 -- -14.41344 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65295 0.66862 0.78871 0.80132 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95652 0.95654 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44146 1.54899 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76068 1.76069 2.00514 2.08658 Alpha virt. eigenvalues -- 2.18090 2.18091 2.27025 2.27028 2.29434 Alpha virt. eigenvalues -- 2.44305 2.44309 2.44800 2.69147 2.69149 Alpha virt. eigenvalues -- 2.72445 2.90638 2.90641 3.04012 3.16336 Alpha virt. eigenvalues -- 3.21872 3.21873 3.40163 3.40165 3.63709 Alpha virt. eigenvalues -- 4.11334 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41344 -6.67466 -0.94739 -0.54785 -0.54784 1 1 H 1S 0.00022 0.00012 0.13830 0.19393 -0.19362 2 2S -0.00040 0.00134 0.01201 0.10940 -0.10923 3 3PX -0.00003 0.00023 0.00528 0.00463 -0.00462 4 3PY 0.00004 -0.00006 -0.00855 0.00456 0.01070 5 3PZ -0.00007 0.00012 0.01636 0.00985 -0.00187 6 2 H 1S 0.00022 0.00012 0.13830 -0.26463 -0.07113 7 2S -0.00040 0.00134 0.01201 -0.14928 -0.04013 8 3PX -0.00003 0.00023 0.00528 -0.00632 -0.00170 9 3PY -0.00008 0.00013 0.01844 -0.00916 -0.00193 10 3PZ 0.00000 -0.00001 -0.00078 -0.00277 0.01185 11 3 H 1S 0.00022 0.00012 0.13830 0.07072 0.26474 12 2S -0.00040 0.00134 0.01201 0.03989 0.14935 13 3PX -0.00003 0.00023 0.00528 0.00169 0.00632 14 3PY 0.00004 -0.00007 -0.00990 0.00863 -0.00750 15 3PZ 0.00007 -0.00011 -0.01558 -0.00834 -0.00594 16 4 H 1S 0.00004 -0.00063 0.00783 -0.01429 0.01426 17 2S 0.00008 0.00506 0.00792 -0.01370 0.01367 18 3PX 0.00002 -0.00009 -0.00083 0.00042 -0.00042 19 3PY 0.00001 0.00014 0.00062 0.00042 0.00072 20 3PZ -0.00001 -0.00026 -0.00119 0.00058 0.00002 21 5 H 1S 0.00004 -0.00063 0.00783 -0.00521 -0.01950 22 2S 0.00008 0.00507 0.00792 -0.00499 -0.01869 23 3PX 0.00002 -0.00009 -0.00083 0.00015 0.00057 24 3PY 0.00001 0.00016 0.00072 0.00068 -0.00043 25 3PZ 0.00001 0.00025 0.00113 -0.00057 -0.00024 26 6 H 1S 0.00004 -0.00063 0.00783 0.01948 0.00525 27 2S 0.00008 0.00506 0.00792 0.01868 0.00503 28 3PX 0.00002 -0.00009 -0.00083 -0.00057 -0.00015 29 3PY -0.00001 -0.00030 -0.00134 -0.00044 -0.00008 30 3PZ 0.00000 0.00001 0.00006 -0.00022 0.00088 31 7 B 1S -0.00001 0.99298 -0.02704 0.00001 -0.00001 32 2S -0.00017 0.05630 0.03784 -0.00002 0.00002 33 2PX -0.00021 -0.00146 -0.04152 0.00001 -0.00001 34 2PY 0.00000 0.00000 0.00000 0.04523 0.01424 35 2PZ 0.00000 0.00000 0.00000 -0.01423 0.04523 36 3S -0.00073 -0.02600 -0.01980 -0.00001 0.00001 37 3PX 0.00024 0.00134 0.00934 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00173 -0.00054 39 3PZ 0.00000 0.00000 0.00000 0.00054 -0.00173 40 4XX 0.00046 -0.00924 0.01344 0.00000 0.00000 41 4YY 0.00000 -0.00921 -0.00343 0.00077 0.00014 42 4ZZ 0.00000 -0.00921 -0.00343 -0.00077 -0.00014 43 4XY 0.00000 0.00000 0.00000 -0.00696 -0.00219 44 4XZ 0.00000 0.00000 0.00000 0.00219 -0.00696 45 4YZ 0.00000 0.00000 0.00000 0.00016 -0.00089 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42802 -0.00001 0.00000 48 2PX -0.00085 -0.00036 -0.06394 -0.00005 0.00005 49 2PY 0.00000 0.00000 0.00000 0.47200 0.14858 50 2PZ 0.00000 0.00000 0.00001 -0.14858 0.47200 51 3S 0.00450 0.00152 0.43481 -0.00001 0.00000 52 3PX 0.00033 0.00170 -0.02085 -0.00003 0.00003 53 3PY 0.00000 0.00000 0.00000 0.24143 0.07600 54 3PZ 0.00000 0.00000 0.00000 -0.07600 0.24143 55 4XX -0.00847 -0.00058 -0.00782 0.00000 0.00000 56 4YY -0.00828 -0.00020 -0.00880 -0.01223 -0.00220 57 4ZZ -0.00828 -0.00020 -0.00880 0.01223 0.00220 58 4XY 0.00000 0.00000 0.00000 -0.01855 -0.00584 59 4XZ 0.00000 0.00000 0.00000 0.00584 -0.01855 60 4YZ 0.00000 0.00000 0.00000 -0.00254 0.01412 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698 0.02811 1 1 H 1S -0.06598 -0.04112 -0.02018 0.06310 -0.06483 2 2S -0.03294 -0.06123 -0.02124 0.06640 -0.84307 3 3PX 0.00819 0.00995 0.00069 -0.00215 0.00242 4 3PY 0.00283 0.00136 -0.00130 -0.00095 -0.00551 5 3PZ -0.00543 -0.00260 -0.00106 0.00068 0.01055 6 2 H 1S -0.06603 -0.04111 0.06474 -0.01408 -0.06483 7 2S -0.03297 -0.06123 0.06813 -0.01481 -0.84306 8 3PX 0.00819 0.00995 -0.00221 0.00048 0.00242 9 3PY -0.00612 -0.00293 0.00106 -0.00030 0.01189 10 3PZ 0.00026 0.00012 -0.00041 -0.00167 -0.00050 11 3 H 1S -0.06602 -0.04111 -0.04456 -0.04903 -0.06482 12 2S -0.03297 -0.06123 -0.04689 -0.05161 -0.84305 13 3PX 0.00819 0.00995 0.00152 0.00167 0.00242 14 3PY 0.00329 0.00157 -0.00068 0.00141 -0.00638 15 3PZ 0.00517 0.00248 0.00131 0.00007 -0.01005 16 4 H 1S 0.10018 -0.13727 -0.08287 0.25892 0.01760 17 2S 0.07594 -0.14670 -0.09696 0.30297 -0.10494 18 3PX -0.00295 -0.00065 0.00151 -0.00472 0.00460 19 3PY 0.00339 -0.00277 0.00379 0.00393 0.00077 20 3PZ -0.00648 0.00531 0.00390 -0.00395 -0.00148 21 5 H 1S 0.10019 -0.13724 -0.18280 -0.20124 0.01760 22 2S 0.07595 -0.14667 -0.21389 -0.23548 -0.10497 23 3PX -0.00295 -0.00065 0.00333 0.00366 0.00459 24 3PY 0.00392 -0.00321 0.00138 -0.00529 0.00089 25 3PZ 0.00618 -0.00505 -0.00532 -0.00153 0.00141 26 6 H 1S 0.10019 -0.13724 0.26568 -0.05771 0.01760 27 2S 0.07595 -0.14668 0.31087 -0.06753 -0.10496 28 3PX -0.00295 -0.00065 -0.00484 0.00105 0.00460 29 3PY -0.00731 0.00598 -0.00540 0.00141 -0.00167 30 3PZ 0.00031 -0.00025 0.00138 0.00524 0.00007 31 7 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 32 2S 0.24180 -0.16417 0.00001 -0.00001 0.01916 33 2PX -0.07408 -0.23494 0.00000 0.00000 0.11811 34 2PY 0.00000 0.00001 0.36884 -0.06396 0.00001 35 2PZ -0.00001 -0.00002 0.06396 0.36884 -0.00001 36 3S 0.15365 -0.13998 -0.00001 0.00001 0.21153 37 3PX -0.01272 -0.04996 0.00000 0.00000 0.22367 38 3PY 0.00000 0.00000 0.15497 -0.02687 0.00000 39 3PZ 0.00000 -0.00001 0.02688 0.15497 -0.00002 40 4XX 0.01028 0.03163 0.00000 0.00000 -0.00569 41 4YY -0.00312 -0.01772 0.02006 -0.00617 -0.00123 42 4ZZ -0.00312 -0.01772 -0.02007 0.00617 -0.00123 43 4XY 0.00000 0.00000 0.00588 -0.00102 0.00000 44 4XZ 0.00000 0.00000 0.00102 0.00588 0.00000 45 4YZ 0.00000 0.00000 -0.00712 -0.02317 0.00000 46 8 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 47 2S 0.02581 0.12066 0.00000 0.00001 0.19938 48 2PX 0.39116 0.38004 -0.00001 0.00003 -0.16052 49 2PY 0.00004 0.00001 -0.07082 0.01228 -0.00001 50 2PZ -0.00007 -0.00002 -0.01229 -0.07082 0.00001 51 3S 0.05279 0.22894 0.00000 0.00002 1.77327 52 3PX 0.24652 0.25602 0.00000 0.00003 -0.30133 53 3PY 0.00002 0.00001 -0.02298 0.00399 0.00000 54 3PZ -0.00004 -0.00001 -0.00400 -0.02297 0.00002 55 4XX 0.00291 -0.01054 0.00000 0.00000 -0.02853 56 4YY -0.00144 0.00033 0.00530 -0.00163 -0.04114 57 4ZZ -0.00144 0.00033 -0.00530 0.00163 -0.04114 58 4XY 0.00000 0.00000 0.01563 -0.00271 0.00000 59 4XZ 0.00000 0.00000 0.00271 0.01563 0.00000 60 4YZ 0.00000 0.00000 -0.00188 -0.00611 0.00000 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 -0.07813 -0.11468 0.04230 -0.05307 -0.01209 2 2S -0.88499 -1.29902 0.43321 -0.10063 -0.02309 3 3PX 0.00322 0.00473 0.00399 0.01801 0.00411 4 3PY -0.00719 0.00231 0.00095 -0.00017 -0.00133 5 3PZ -0.00081 0.00552 -0.00182 0.00100 -0.00045 6 2 H 1S -0.06026 0.12501 0.04233 0.01605 0.05198 7 2S -0.68245 1.41592 0.43319 0.03018 0.09873 8 3PX 0.00248 -0.00515 0.00399 -0.00545 -0.01766 9 3PY 0.00170 -0.00432 -0.00205 -0.00023 -0.00096 10 3PZ -0.00744 -0.00337 0.00009 0.00137 -0.00038 11 3 H 1S 0.13839 -0.01032 0.04233 0.03699 -0.03989 12 2S 1.56746 -0.11692 0.43321 0.07030 -0.07565 13 3PX -0.00570 0.00042 0.00399 -0.01257 0.01355 14 3PY 0.00299 0.00669 0.00110 -0.00052 -0.00121 15 3PZ 0.00357 -0.00466 0.00173 0.00113 -0.00009 16 4 H 1S 0.00411 0.00604 -0.04525 0.10160 0.02315 17 2S -0.01542 -0.02235 -0.31417 1.84711 0.42101 18 3PX 0.00202 0.00296 0.01322 0.00017 0.00004 19 3PY 0.00147 -0.00123 0.00181 -0.00342 0.01490 20 3PZ 0.00103 -0.00026 -0.00347 -0.00174 0.00779 21 5 H 1S -0.00728 0.00053 -0.04529 -0.07084 0.07640 22 2S 0.02716 -0.00217 -0.31464 -1.28779 1.38909 23 3PX -0.00357 0.00027 0.01322 -0.00012 0.00013 24 3PY 0.00008 -0.00183 0.00210 0.01069 0.00988 25 3PZ 0.00043 0.00112 0.00330 -0.00675 -0.00631 26 6 H 1S 0.00317 -0.00657 -0.04528 -0.03073 -0.09955 27 2S -0.01169 0.02458 -0.31454 -0.55868 -1.81002 28 3PX 0.00155 -0.00323 0.01322 -0.00005 -0.00016 29 3PY 0.00026 -0.00033 -0.00390 -0.00071 0.00017 30 3PZ 0.00193 0.00095 0.00016 -0.01646 0.00509 31 7 B 1S 0.00001 0.00001 0.03311 0.00002 0.00000 32 2S -0.00001 -0.00001 -0.02364 -0.00002 0.00000 33 2PX 0.00001 0.00001 0.36095 -0.00007 0.00000 34 2PY -0.01534 0.02860 0.00003 0.07707 0.29288 35 2PZ -0.02860 -0.01534 -0.00006 -0.29288 0.07706 36 3S -0.00004 -0.00006 -0.16979 -0.00030 -0.00003 37 3PX 0.00000 0.00002 1.36282 -0.00038 -0.00004 38 3PY 0.06614 -0.12386 0.00009 0.48187 1.83103 39 3PZ 0.12388 0.06609 -0.00033 -1.83090 0.48191 40 4XX 0.00000 0.00000 0.00821 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0.85875 0.29645 0.12244 -0.00036 0.41890 55 4XX 0.00000 -0.00089 -0.00016 -0.74628 -0.00005 56 4YY 0.01006 -0.04160 0.07391 0.43255 0.06987 57 4ZZ -0.01005 0.04259 -0.07374 0.43256 -0.06988 58 4XY -0.04130 -0.12991 0.31476 0.00003 0.23458 59 4XZ -0.38026 0.31470 0.12989 -0.00036 0.24757 60 4YZ 0.61768 -0.08514 -0.04860 0.00012 -0.11030 46 47 48 49 50 V V V V V Eigenvalues -- 2.44309 2.44800 2.69147 2.69149 2.72445 1 1 H 1S -0.03947 0.05074 0.00140 -0.00063 0.00276 2 2S -0.21890 -0.04824 -0.22492 0.10413 0.18849 3 3PX -0.30149 0.01104 -0.12763 0.05896 -0.58582 4 3PY -0.11918 0.01000 0.13606 0.15593 -0.12592 5 3PZ -0.04728 -0.01972 -0.05730 0.14091 0.24103 6 2 H 1S 0.03138 0.05082 -0.00014 0.00152 0.00275 7 2S 0.17469 -0.04789 0.02241 -0.24693 0.18843 8 3PX 0.24049 0.01152 0.01236 -0.13980 -0.58584 9 3PY 0.00042 -0.02210 0.02086 -0.12401 0.27160 10 3PZ 0.25795 0.00102 0.22249 0.02557 -0.01159 11 3 H 1S 0.00798 0.05078 -0.00124 -0.00088 0.00275 12 2S 0.04431 -0.04815 0.20276 0.14282 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0.00000 0.00000 0.00118 46 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00015 -0.00015 0.00000 0.00000 0.00000 48 2PX -0.00049 -0.00049 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00061 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00061 0.00000 51 3S -0.00170 -0.00170 0.00000 0.00000 0.00000 52 3PX -0.00334 -0.00334 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00077 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00077 0.00000 55 4XX 0.00003 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00009 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 0.00001 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.02647 0.39926 48 2PX 0.00000 0.00000 0.60306 49 2PY 0.00000 0.00000 0.00000 0.50004 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.50005 51 3S -0.03326 0.33385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.20259 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13182 55 4XX -0.00064 -0.00615 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00065 -0.00515 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 0.48856 52 3PX 0.00000 0.25351 53 3PY 0.00000 0.00000 0.12921 54 3PZ 0.00000 0.00000 0.00000 0.12921 55 4XX -0.00764 0.00000 0.00000 0.00000 0.00051 56 4YY -0.00518 0.00000 0.00000 0.00000 0.00009 57 4ZZ -0.00518 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 -0.00002 0.00067 58 4XY 0.00000 0.00000 0.00126 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16572 3 3PX 0.00657 4 3PY 0.00611 5 3PZ 0.01129 6 2 H 1S 0.50802 7 2S 0.16573 8 3PX 0.00657 9 3PY 0.01322 10 3PZ 0.00418 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.00657 14 3PY 0.00677 15 3PZ 0.01063 16 4 H 1S 0.52245 17 2S 0.58890 18 3PX 0.00090 19 3PY 0.00162 20 3PZ 0.00308 21 5 H 1S 0.52245 22 2S 0.58890 23 3PX 0.00090 24 3PY 0.00181 25 3PZ 0.00290 26 6 H 1S 0.52246 27 2S 0.58891 28 3PX 0.00090 29 3PY 0.00363 30 3PZ 0.00108 31 7 B 1S 1.99158 32 2S 0.51484 33 2PX 0.31531 34 2PY 0.60231 35 2PZ 0.60230 36 3S 0.33514 37 3PX 0.04272 38 3PY 0.25533 39 3PZ 0.25534 40 4XX 0.00904 41 4YY 0.01262 42 4ZZ 0.01262 43 4XY 0.00281 44 4XZ 0.00281 45 4YZ 0.00958 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.92303 49 2PY 0.80877 50 2PZ 0.80878 51 3S 0.84750 52 3PX 0.57287 53 3PY 0.43257 54 3PZ 0.43257 55 4XX -0.01309 56 4YY -0.01099 57 4ZZ -0.01099 58 4XY 0.00812 59 4XZ 0.00812 60 4YZ 0.00459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418967 -0.021356 -0.021359 0.003399 -0.001440 -0.001438 2 H -0.021356 0.418964 -0.021355 -0.001440 -0.001438 0.003400 3 H -0.021359 -0.021355 0.418973 -0.001438 0.003400 -0.001440 4 H 0.003399 -0.001440 -0.001438 0.766720 -0.020041 -0.020039 5 H -0.001440 -0.001438 0.003400 -0.020041 0.766724 -0.020033 6 H -0.001438 0.003400 -0.001440 -0.020039 -0.020033 0.766733 7 B -0.017533 -0.017536 -0.017538 0.417338 0.417339 0.417334 8 N 0.338485 0.338483 0.338480 -0.027538 -0.027547 -0.027546 7 8 1 H -0.017533 0.338485 2 H -0.017536 0.338483 3 H -0.017538 0.338480 4 H 0.417338 -0.027538 5 H 0.417339 -0.027547 6 H 0.417334 -0.027546 7 B 3.582085 0.182855 8 N 0.182855 6.475920 Mulliken charges: 1 1 H 0.302276 2 H 0.302279 3 H 0.302277 4 H -0.116960 5 H -0.116964 6 H -0.116971 7 B 0.035655 8 N -0.591593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315240 8 N 0.315240 APT charges: 1 1 H 0.180590 2 H 0.180589 3 H 0.180587 4 H -0.235408 5 H -0.235401 6 H -0.235403 7 B 0.527768 8 N -0.363321 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178445 8 N 0.178445 Electronic spatial extent (au): = 117.9549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5653 Y= 0.0000 Z= 0.0002 Tot= 5.5653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1085 YY= -15.5751 ZZ= -15.5753 XY= -0.0001 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1776 XY= -0.0001 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3945 YYY= -1.5793 ZZZ= -0.2011 XYY= -8.1091 XXY= 0.0001 XXZ= -0.0002 XZZ= -8.1090 YZZ= 1.5790 YYZ= 0.2017 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7251 YYYY= -34.2975 ZZZZ= -34.2972 XXXY= -0.0002 XXXZ= 0.0004 YYYX= 0.7779 YYYZ= -0.0001 ZZZX= 0.0998 ZZZY= 0.0000 XXYY= -23.5239 XXZZ= -23.5238 YYZZ= -11.4324 XXYZ= -0.0003 YYXZ= -0.0997 ZZXY= -0.7780 N-N= 4.043471794396D+01 E-N=-2.729558777385D+02 KE= 8.236626578693D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413438 21.956809 2 O -6.674661 10.799456 3 O -0.947391 1.854138 4 O -0.547846 1.347932 5 O -0.547838 1.347938 6 O -0.503767 1.216573 7 O -0.346822 1.213910 8 O -0.266987 0.723191 9 O -0.266980 0.723184 10 V 0.028112 1.063514 11 V 0.105797 1.056173 12 V 0.105798 1.056165 13 V 0.185684 1.078846 14 V 0.220625 0.666575 15 V 0.220630 0.666567 16 V 0.249549 1.207415 17 V 0.455010 1.389725 18 V 0.455011 1.389730 19 V 0.478553 1.641496 20 V 0.652932 1.724204 21 V 0.652952 1.724209 22 V 0.668616 2.060983 23 V 0.788711 2.228246 24 V 0.801325 2.817993 25 V 0.801325 2.818009 26 V 0.887371 2.302732 27 V 0.956523 2.076280 28 V 0.956538 2.076303 29 V 0.999404 2.325106 30 V 1.184966 2.115812 31 V 1.184990 2.115838 32 V 1.441464 2.589144 33 V 1.548987 2.505665 34 V 1.549021 2.505698 35 V 1.660667 2.851477 36 V 1.760676 2.729922 37 V 1.760691 2.729938 38 V 2.005144 2.906537 39 V 2.086581 2.772307 40 V 2.180896 3.441993 41 V 2.180913 3.442030 42 V 2.270254 3.109317 43 V 2.270278 3.109373 44 V 2.294344 3.614722 45 V 2.443047 3.301623 46 V 2.443090 3.301702 47 V 2.448004 3.174366 48 V 2.691469 3.489996 49 V 2.691491 3.490026 50 V 2.724451 3.721876 51 V 2.906379 3.974017 52 V 2.906411 3.974059 53 V 3.040125 4.391501 54 V 3.163359 5.630225 55 V 3.218721 4.592628 56 V 3.218729 4.592599 57 V 3.401630 5.212735 58 V 3.401650 5.212729 59 V 3.637091 7.738807 60 V 4.113336 9.217336 Total kinetic energy from orbitals= 8.236626578693D+01 Exact polarizability: 22.954 0.000 24.111 0.001 0.000 24.111 Approx polarizability: 26.343 -0.001 31.245 0.001 0.000 31.244 ******************************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 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) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55197 3 H 1 px Ryd( 2p) 0.00031 2.37501 4 H 1 py Ryd( 2p) 0.00029 2.43005 5 H 1 pz Ryd( 2p) 0.00049 2.78247 6 H 2 S Val( 1S) 0.56149 0.09975 7 H 2 S Ryd( 2S) 0.00110 0.55199 8 H 2 px Ryd( 2p) 0.00031 2.37496 9 H 2 py Ryd( 2p) 0.00056 2.91352 10 H 2 pz Ryd( 2p) 0.00022 2.29902 11 H 3 S Val( 1S) 0.56150 0.09975 12 H 3 S Ryd( 2S) 0.00110 0.55199 13 H 3 px Ryd( 2p) 0.00031 2.37496 14 H 3 py Ryd( 2p) 0.00032 2.47525 15 H 3 pz Ryd( 2p) 0.00047 2.73731 16 H 4 S Val( 1S) 1.05826 0.04386 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00008 2.33622 19 H 4 py Ryd( 2p) 0.00007 2.45426 20 H 4 pz Ryd( 2p) 0.00023 2.78099 21 H 5 S Val( 1S) 1.05827 0.04386 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00008 2.33619 24 H 5 py Ryd( 2p) 0.00009 2.49600 25 H 5 pz Ryd( 2p) 0.00021 2.73930 26 H 6 S Val( 1S) 1.05827 0.04386 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00008 2.33619 29 H 6 py Ryd( 2p) 0.00029 2.90269 30 H 6 pz Ryd( 2p) 0.00002 2.33260 31 B 7 S Cor( 1S) 1.99948 -6.58904 32 B 7 S Val( 2S) 0.85100 0.04277 33 B 7 S Ryd( 3S) 0.00019 0.80498 34 B 7 S Ryd( 4S) 0.00001 3.57323 35 B 7 px Val( 2p) 0.40527 0.09575 36 B 7 px Ryd( 3p) 0.00133 0.48330 37 B 7 py Val( 2p) 0.95392 0.11549 38 B 7 py Ryd( 3p) 0.00097 0.44953 39 B 7 pz Val( 2p) 0.95391 0.11548 40 B 7 pz Ryd( 3p) 0.00097 0.44954 41 B 7 dxy Ryd( 3d) 0.00008 1.70340 42 B 7 dxz Ryd( 3d) 0.00008 1.70341 43 B 7 dyz Ryd( 3d) 0.00093 1.98427 44 B 7 dx2y2 Ryd( 3d) 0.00130 1.95014 45 B 7 dz2 Ryd( 3d) 0.00105 1.97286 46 N 8 S Cor( 1S) 1.99973 -14.26089 47 N 8 S Val( 2S) 1.43848 -0.67188 48 N 8 S Ryd( 3S) 0.00104 1.39020 49 N 8 S Ryd( 4S) 0.00000 3.83674 50 N 8 px Val( 2p) 1.62711 -0.30119 51 N 8 px Ryd( 3p) 0.00337 0.79995 52 N 8 py Val( 2p) 1.44430 -0.27997 53 N 8 py Ryd( 3p) 0.00046 0.76248 54 N 8 pz Val( 2p) 1.44430 -0.27997 55 N 8 pz Ryd( 3p) 0.00046 0.76247 56 N 8 dxy Ryd( 3d) 0.00111 2.16249 57 N 8 dxz Ryd( 3d) 0.00111 2.16249 58 N 8 dyz Ryd( 3d) 0.00029 2.38733 59 N 8 dx2y2 Ryd( 3d) 0.00010 2.32239 60 N 8 dz2 Ryd( 3d) 0.00023 2.36564 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43632 0.00000 0.56149 0.00219 0.56368 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05878 0.00000 1.05826 0.00052 1.05878 H 5 -0.05878 0.00000 1.05827 0.00052 1.05878 H 6 -0.05879 0.00000 1.05827 0.00052 1.05879 B 7 -0.17050 1.99948 3.16410 0.00692 5.17050 N 8 -0.96209 1.99973 5.95418 0.00819 7.96209 ======================================================================= * 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( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) 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 17.95498 0.04502 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 17.95498 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03581 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04502 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 8 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 -0.0144 0.0276 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0045 0.3777 0.0068 -0.7233 -0.0129 -0.0092 0.0176 -0.0093 0.0015 0.0066 2. (1.99648) BD ( 1) H 2 - N 8 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0049 -0.0312 0.0013 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.3435 0.0045 0.8153 0.0146 -0.0346 -0.0006 -0.0198 0.0008 0.0010 0.0074 0.0088 3. (1.99648) BD ( 1) H 3 - N 8 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 -0.0167 -0.0263 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 -0.3435 -0.0045 0.4376 0.0078 0.6888 0.0123 -0.0106 -0.0168 0.0103 0.0006 0.0052 4. (1.99085) BD ( 1) H 4 - B 7 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 0.0075 -0.0143 ( 46.87%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2261 0.0155 -0.3779 0.0032 0.7233 -0.0062 -0.0018 0.0035 -0.0208 -0.0064 0.0204 5. (1.99085) BD ( 1) H 5 - B 7 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 0.0087 0.0137 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 -0.4375 0.0037 -0.6889 0.0059 -0.0021 -0.0034 0.0229 -0.0082 0.0172 6. (1.99085) BD ( 1) H 6 - B 7 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 -0.0162 0.0007 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 0.8153 -0.0070 -0.0344 0.0003 0.0040 -0.0002 -0.0021 -0.0262 -0.0140 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3931 -0.0205 0.0003 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 -0.0253 ( 81.89%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0012 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.2941 -0.0192 0.0368 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0011 -0.8863 -0.4630 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.34( 91.18%) 0.0002 0.2970 0.9448 0.0651 -0.1223 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.2941 0.0415 -0.0018 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.0012 -0.0426 -0.9991 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.9448 -0.1383 0.0072 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.2941 -0.0223 -0.0350 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.0016 -0.8439 0.5364 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.9448 0.0756 0.1160 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.1383 -0.0159 0.0303 23. (0.00001) RY*( 2) H 4 s( 1.92%)p51.04( 98.08%) 24. (0.00001) RY*( 3) H 4 s( 0.03%)p99.99( 99.97%) 25. (0.00001) RY*( 4) H 4 s( 0.11%)p99.99( 99.89%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.1384 -0.0185 -0.0289 27. (0.00001) RY*( 2) H 5 s( 1.92%)p50.97( 98.08%) 28. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.1384 0.0343 -0.0014 31. (0.00001) RY*( 2) H 6 s( 1.92%)p50.98( 98.08%) 32. (0.00001) RY*( 3) H 6 s( 0.14%)p99.99( 99.86%) 33. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 -0.0020 -0.2436 0.0005 0.0158 0.0630 0.1090 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0019 0.0133 0.9614 -0.0005 -0.2436 0.1259 -0.0079 -0.0136 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1223 0.0470 -0.9660 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.1861 -0.1074 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)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( 6.04%)d15.57( 93.96%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 1.61%)d61.15( 98.39%) 42. (0.00000) RY*( 9) B 7 s( 0.56%)p 7.49( 4.23%)d99.99( 95.21%) 43. (0.00000) RY*(10) B 7 s( 0.18%)p13.52( 2.45%)d99.99( 97.37%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 -0.0350 -0.6133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.1329 0.0768 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 0.0000 0.0000 0.0258 0.0560 -0.0002 -0.0002 0.9734 -0.0060 -0.0265 -0.1095 -0.1896 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 -0.0002 -0.0002 -0.0257 -0.0561 -0.0060 -0.9734 0.2189 -0.0133 -0.0229 47. (0.00003) RY*( 4) N 8 s( 38.62%)p 1.59( 61.31%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 49. (0.00000) RY*( 6) N 8 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 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 0.00( 0.01%)d 1.00( 99.99%) 52. (0.00000) RY*( 9) N 8 s( 1.38%)p 0.31( 0.43%)d71.23( 98.19%) 53. (0.00000) RY*(10) N 8 s( 0.47%)p 0.32( 0.15%)d99.99( 99.38%) 54. (0.00812) BD*( 1) H 1 - N 8 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 -0.0144 0.0276 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0045 0.3777 0.0068 -0.7233 -0.0129 -0.0092 0.0176 -0.0093 0.0015 0.0066 55. (0.00812) BD*( 1) H 2 - N 8 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0049 -0.0312 0.0013 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.3435 0.0045 0.8153 0.0146 -0.0346 -0.0006 -0.0198 0.0008 0.0010 0.0074 0.0088 56. (0.00812) BD*( 1) H 3 - N 8 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 -0.0167 -0.0263 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 -0.3435 -0.0045 0.4376 0.0078 0.6888 0.0123 -0.0106 -0.0168 0.0103 0.0006 0.0052 57. (0.00206) BD*( 1) H 4 - B 7 ( 46.87%) 0.6847* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 -0.0075 0.0143 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2261 -0.0155 0.3779 -0.0032 -0.7233 0.0062 0.0018 -0.0035 0.0208 0.0064 -0.0204 58. (0.00206) BD*( 1) H 5 - B 7 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 -0.0087 -0.0137 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2260 -0.0155 0.4375 -0.0037 0.6889 -0.0059 0.0021 0.0034 -0.0229 0.0082 -0.0172 59. (0.00206) BD*( 1) H 6 - B 7 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 0.0162 -0.0007 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2260 -0.0155 -0.8153 0.0070 0.0344 -0.0003 -0.0040 0.0002 0.0021 0.0262 0.0140 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3931 -0.0205 0.0003 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 -0.0253 ( 18.11%) -0.4256* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0012 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 - N 8 34.2 309.7 -- -- -- 144.8 132.2 1.7 2. BD ( 1) H 2 - N 8 92.3 69.0 -- -- -- 87.8 247.2 1.7 3. BD ( 1) H 3 - N 8 142.0 305.6 -- -- -- 38.9 128.0 1.7 4. BD ( 1) H 4 - B 7 149.1 119.4 -- -- -- 31.9 302.8 2.0 5. BD ( 1) H 5 - B 7 35.2 115.9 -- -- -- 144.0 299.1 2.0 6. BD ( 1) H 6 - B 7 87.7 255.4 -- -- -- 92.3 73.4 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 8 / 34. RY*( 1) B 7 0.52 1.22 0.023 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 7 / 54. BD*( 1) H 1 - N 8 2.15 0.76 0.036 4. BD ( 1) H 4 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 7 / 56. BD*( 1) H 3 - N 8 2.15 0.76 0.036 5. BD ( 1) H 5 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 2.15 0.76 0.036 6. BD ( 1) H 6 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 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 - N 8 1.99648 -0.67478 60(g) 2. BD ( 1) H 2 - N 8 1.99648 -0.67477 60(g),34(v) 3. BD ( 1) H 3 - N 8 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 7 1.99085 -0.33980 54(v),60(g) 5. BD ( 1) H 5 - B 7 1.99085 -0.33980 56(v),60(g) 6. BD ( 1) H 6 - B 7 1.99085 -0.33980 55(v),60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59798 56(g),55(g),54(g),14(v) 18(v),10(v) 8. CR ( 1) B 7 1.99947 -6.58911 60(g) 9. CR ( 1) N 8 1.99973 -14.26076 36(v),60(g) 10. RY*( 1) H 1 0.00119 0.71993 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15142 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.72000 15. RY*( 2) H 2 0.00022 2.29791 16. RY*( 3) H 2 0.00021 2.15136 17. RY*( 4) H 2 0.00001 2.96009 18. RY*( 1) H 3 0.00119 0.71999 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15136 21. RY*( 4) H 3 0.00001 2.96010 22. RY*( 1) H 4 0.00014 0.83234 23. RY*( 2) H 4 0.00001 2.30140 24. RY*( 3) H 4 0.00001 2.45463 25. RY*( 4) H 4 0.00001 2.78302 26. RY*( 1) H 5 0.00014 0.83237 27. RY*( 2) H 5 0.00001 2.30134 28. RY*( 3) H 5 0.00001 2.49652 29. RY*( 4) H 5 0.00001 2.74119 30. RY*( 1) H 6 0.00014 0.83237 31. RY*( 2) H 6 0.00001 2.30134 32. RY*( 3) H 6 0.00001 2.90510 33. RY*( 4) H 6 0.00001 2.33261 34. RY*( 1) B 7 0.00100 0.54825 35. RY*( 2) B 7 0.00100 0.54824 36. RY*( 3) B 7 0.00067 0.60726 37. RY*( 4) B 7 0.00002 0.82441 38. RY*( 5) B 7 0.00000 3.51457 39. RY*( 6) B 7 0.00000 1.63810 40. RY*( 7) B 7 0.00000 1.63812 41. RY*( 8) B 7 0.00000 1.94461 42. RY*( 9) B 7 0.00000 1.86223 43. RY*( 10) B 7 0.00000 1.91814 44. RY*( 1) N 8 0.00048 1.25773 45. RY*( 2) N 8 0.00032 2.28890 46. RY*( 3) N 8 0.00032 2.28891 47. RY*( 4) N 8 0.00003 0.95478 48. RY*( 5) N 8 0.00000 0.76439 49. RY*( 6) N 8 0.00000 3.82285 50. RY*( 7) N 8 0.00000 0.76440 51. RY*( 8) N 8 0.00000 2.25283 52. RY*( 9) N 8 0.00000 2.28754 53. RY*( 10) N 8 0.00000 2.26456 54. BD*( 1) H 1 - N 8 0.00812 0.41800 55. BD*( 1) H 2 - N 8 0.00812 0.41797 56. BD*( 1) H 3 - N 8 0.00812 0.41798 57. BD*( 1) H 4 - B 7 0.00206 0.48683 58. BD*( 1) H 5 - B 7 0.00206 0.48684 59. BD*( 1) H 6 - B 7 0.00206 0.48684 60. BD*( 1) B 7 - N 8 0.00526 0.26754 ------------------------------- Total Lewis 17.95498 ( 99.7499%) Valence non-Lewis 0.03581 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 9 8 1 2 3 7 6 4 5 60 Sorting of NBOs: 55 56 54 57 58 59 35 34 36 10 Sorting of NBOs: 18 14 48 50 37 22 30 26 47 44 Sorting of NBOs: 39 40 42 43 41 16 20 12 51 53 Sorting of NBOs: 52 45 46 15 11 19 27 31 23 33 Sorting of NBOs: 24 28 29 25 32 17 21 13 38 49 Reordering of NBOs for storage: 9 8 1 2 3 7 6 4 5 60 Reordering of NBOs for storage: 55 56 54 57 58 59 35 34 36 10 Reordering of NBOs for storage: 18 14 48 50 37 22 30 26 47 44 Reordering of NBOs for storage: 39 40 42 43 41 16 20 12 51 53 Reordering of NBOs for storage: 52 45 46 15 11 19 27 31 23 33 Reordering of NBOs for storage: 24 28 29 25 32 17 21 13 38 49 Labels of output orbitals: CR CR BD BD BD BD BD BD BD BD* BD* BD* BD* BD* BD* BD* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 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 --- -0.0010 -0.0006 0.0005 19.1023 23.7761 42.9934 Low frequencies --- 266.5969 632.3818 639.5198 Diagonal vibrational polarizability: 5.0199044 2.5460940 2.5468415 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 -- 266.5927 632.3817 639.5197 Red. masses -- 1.0078 4.9931 1.0452 Frc consts -- 0.0422 1.1765 0.2519 IR Inten -- 0.0000 13.9846 3.5499 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.40 -0.21 -0.36 0.00 0.00 0.56 0.13 -0.12 2 1 0.00 0.02 0.45 -0.37 0.01 0.00 -0.42 0.12 -0.15 3 1 0.00 0.38 -0.24 -0.35 0.00 0.00 -0.14 0.15 -0.14 4 1 0.00 -0.32 -0.17 0.29 -0.01 0.03 0.44 0.09 -0.07 5 1 0.00 0.31 -0.20 0.30 -0.01 -0.03 -0.11 0.11 -0.10 6 1 0.00 0.02 0.36 0.28 0.03 0.00 -0.33 0.07 -0.11 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.02 0.02 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.03 0.03 4 5 6 A A A Frequencies -- 640.3206 1069.2045 1069.6612 Red. masses -- 1.0453 1.3347 1.3347 Frc consts -- 0.2525 0.8990 0.8997 IR Inten -- 3.5477 40.5301 40.5274 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.16 0.14 -0.45 -0.02 0.07 0.04 0.12 0.05 2 1 -0.40 0.13 0.15 0.19 -0.02 0.12 -0.41 0.06 0.05 3 1 0.57 0.13 0.12 0.26 -0.07 0.09 0.37 0.09 0.01 4 1 -0.13 0.12 0.10 0.63 0.01 -0.04 -0.05 -0.15 -0.07 5 1 0.44 0.09 0.07 -0.36 0.10 -0.09 -0.52 -0.10 0.02 6 1 -0.32 0.08 0.11 -0.27 0.01 -0.15 0.57 -0.04 -0.07 7 5 0.00 -0.02 -0.02 0.00 -0.05 0.12 0.00 0.12 0.05 8 7 0.00 -0.03 -0.03 0.00 0.04 -0.10 0.00 -0.10 -0.04 7 8 9 A A A Frequencies -- 1196.7769 1203.6463 1203.9088 Red. masses -- 1.1452 1.0607 1.0611 Frc consts -- 0.9664 0.9054 0.9061 IR Inten -- 108.7433 3.4861 3.6840 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.00 2 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 3 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 4 1 0.55 0.06 -0.17 0.12 0.64 0.27 -0.24 0.21 0.24 5 1 0.55 0.06 0.17 -0.27 0.00 -0.16 0.05 0.64 -0.38 6 1 0.53 -0.17 0.02 0.17 -0.06 0.61 0.25 -0.13 -0.44 7 5 -0.11 0.00 0.00 0.00 -0.05 -0.06 0.00 -0.06 0.05 8 7 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 10 11 12 A A A Frequencies -- 1329.8878 1676.4414 1676.5195 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2288 1.7478 1.7479 IR Inten -- 113.6701 27.5509 27.5406 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.10 -0.19 -0.03 0.65 0.36 0.28 0.13 -0.10 2 1 0.53 -0.21 0.01 0.26 -0.12 0.32 -0.12 0.09 0.68 3 1 0.53 0.11 0.18 -0.23 0.30 -0.33 -0.17 -0.56 0.25 4 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.01 6 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 7 -0.11 0.00 0.00 0.00 -0.06 -0.02 0.00 0.02 -0.06 13 14 15 A A A Frequencies -- 2470.2115 2530.1635 2530.2369 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6736 4.2155 4.2156 IR Inten -- 67.2553 231.3555 231.3394 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 4 1 0.15 -0.26 0.49 0.21 -0.36 0.69 -0.01 0.01 -0.04 5 1 0.15 -0.30 -0.47 -0.12 0.24 0.35 -0.18 0.34 0.56 6 1 0.15 0.56 -0.02 -0.10 -0.36 0.00 0.19 0.70 -0.04 7 5 -0.04 0.00 0.00 0.00 0.04 -0.10 0.00 -0.10 -0.04 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 -- 3462.4440 3579.2698 3579.3285 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2542 8.2431 8.2435 IR Inten -- 2.5097 27.9261 27.9234 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.25 0.49 -0.08 0.09 -0.20 0.27 -0.34 0.65 2 1 0.18 0.55 -0.02 0.28 0.74 -0.04 -0.06 -0.17 -0.01 3 1 0.18 -0.29 -0.46 -0.19 0.27 0.45 -0.21 0.31 0.46 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.04 0.00 0.00 0.00 -0.08 -0.02 0.00 0.02 -0.08 ------------------- - 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 -- 24.56542 103.13225 103.13289 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52584 0.83983 0.83983 Rotational constants (GHZ): 73.46675 17.49929 17.49918 Zero-point vibrational energy 183964.8 (Joules/Mol) 43.96865 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.57 909.86 920.13 921.28 1538.34 (Kelvin) 1539.00 1721.89 1731.78 1732.15 1913.41 2412.02 2412.13 3554.08 3640.34 3640.44 4981.68 5149.76 5149.85 Zero-point correction= 0.070068 (Hartree/Particle) Thermal correction to Energy= 0.073907 Thermal correction to Enthalpy= 0.074851 Thermal correction to Gibbs Free Energy= 0.046573 Sum of electronic and zero-point Energies= -83.154622 Sum of electronic and thermal Energies= -83.150783 Sum of electronic and thermal Enthalpies= -83.149839 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.377 12.002 59.516 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.600 6.040 3.087 Vibration 1 0.672 1.734 1.618 Q Log10(Q) Ln(Q) Total Bot 0.378317D-21 -21.422144 -49.326309 Total V=0 0.641296D+11 10.807059 24.884172 Vib (Bot) 0.960967D-32 -32.017292 -73.722538 Vib (Bot) 1 0.726184D+00 -0.138953 -0.319951 Vib (V=0) 0.162896D+01 0.211911 0.487943 Vib (V=0) 1 0.138167D+01 0.140405 0.323294 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578634D+04 3.762404 8.663256 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000061455 0.000045524 -0.000091007 2 1 0.000066572 -0.000112547 0.000006772 3 1 0.000051656 0.000061642 0.000087134 4 1 -0.000058774 -0.000057914 0.000114920 5 1 -0.000044325 -0.000066623 -0.000102025 6 1 -0.000051241 0.000126630 0.000000251 7 5 0.000060502 -0.000010963 -0.000006145 8 7 -0.000085846 0.000014250 -0.000009899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126630 RMS 0.000068409 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 --- 0.00271 0.01761 0.01765 0.04248 0.05835 Eigenvalues --- 0.05836 0.08907 0.08909 0.12362 0.14024 Eigenvalues --- 0.14029 0.19818 0.30434 0.50802 0.50805 Eigenvalues --- 0.61180 0.94690 0.94695 Angle between quadratic step and forces= 60.58 degrees. Linear search not attempted -- first point. TrRot= 0.000003 -0.000012 -0.000011 0.000000 -0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07278 0.00006 0.00000 0.00067 0.00067 -2.07211 Y1 -0.82995 0.00005 0.00000 -0.00062 -0.00063 -0.83058 Z1 1.59343 -0.00009 0.00000 -0.00050 -0.00052 1.59292 X2 -2.07260 0.00007 0.00000 0.00080 0.00080 -2.07179 Y2 1.79503 -0.00011 0.00000 -0.00010 -0.00011 1.79491 Z2 -0.07809 0.00001 0.00000 0.00079 0.00077 -0.07732 X3 -2.07257 0.00005 0.00000 0.00043 0.00044 -2.07214 Y3 -0.96506 0.00006 0.00000 0.00079 0.00078 -0.96428 Z3 -1.51553 0.00009 0.00000 -0.00032 -0.00033 -1.51586 X4 2.34678 -0.00006 0.00000 -0.00077 -0.00076 2.34603 Y4 1.02261 -0.00006 0.00000 -0.00073 -0.00074 1.02187 Z4 -1.96236 0.00011 0.00000 0.00019 0.00018 -1.96218 X5 2.34655 -0.00004 0.00000 -0.00062 -0.00062 2.34593 Y5 1.18822 -0.00007 0.00000 0.00027 0.00026 1.18848 Z5 1.86683 -0.00010 0.00000 -0.00075 -0.00076 1.86607 X6 2.34657 -0.00005 0.00000 -0.00049 -0.00048 2.34609 Y6 -2.21083 0.00013 0.00000 0.00055 0.00054 -2.21030 Z6 0.09563 0.00000 0.00000 0.00073 0.00073 0.09636 X7 1.77026 0.00006 0.00000 -0.00029 -0.00029 1.76998 Y7 -0.00002 -0.00001 0.00000 -0.00004 -0.00005 -0.00007 Z7 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 X8 -1.38190 -0.00009 0.00000 0.00023 0.00024 -1.38166 Y8 0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00003 Z8 0.00000 -0.00001 0.00000 -0.00005 -0.00007 -0.00007 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000805 0.001800 YES RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-2.126256D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-017|Freq|RB3LYP|6-31G(d,p)|B1H6N1|ISI17 |08-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,savenbo,full) geom=co nnectivity||NH3BH3_Frequency||0,1|H,-1.096868,-0.439188,0.843209|H,-1. 096772,0.949888,-0.041322|H,-1.096759,-0.510688,-0.801984|H,1.241864,0 .541141,-1.038438|H,1.241742,0.628779,0.987883|H,1.241752,-1.169923,0. 050605|B,0.936783,-0.00001,0.00001|N,-0.731268,0.000006,0.||Version=EM 64W-G09RevD.01|State=1-A|HF=-83.2246901|RMSD=6.331e-009|RMSF=6.841e-00 5|ZeroPoint=0.0700685|Thermal=0.0739072|Dipole=-2.1895738,0.0000153,-0 .0000625|DipoleDeriv=0.1660376,-0.0279682,0.0537102,-0.0171987,0.19699 27,0.0130705,0.0330097,0.0130488,0.1787387,0.1660429,0.0604894,-0.0026 054,0.0372008,0.1719725,0.0013887,-0.0016093,0.0013949,0.2037529,0.166 05,-0.0325314,-0.0510846,-0.0199863,0.1946113,-0.01446,-0.0314091,-0.0 144554,0.1810983,-0.1964533,0.006407,-0.0122712,-0.04068,-0.168783,0.1 231697,0.0780605,0.1231439,-0.3409888,-0.1964489,0.0074518,0.0116701,- 0.0472466,-0.1912303,-0.1361568,-0.0742602,-0.136156,-0.3185239,-0.196 502,-0.0137858,0.0006104,0.0879878,-0.4045852,0.0129698,-0.0037852,0.0 129914,-0.1051225,0.7839637,-0.0001236,-0.0000131,-0.000069,0.3996806, 0.000037,-0.0000003,0.0000291,0.3996602,-0.69269,0.0000609,-0.0000165, -0.0000081,-0.1986584,-0.0000189,-0.000006,0.0000033,-0.198615|Polar=2 2.9544149,-0.0000836,24.1106893,-0.0006762,-0.0000195,24.1109106|PG=C0 1 [X(B1H6N1)]|NImag=0||0.08771913,0.05924890,0.13248441,-0.11382085,-0 .14067159,0.32933011,0.00307500,-0.01583486,0.00033315,0.08772205,0.00 700506,-0.01330554,-0.00213591,-0.12819887,0.40191517,-0.01420501,0.03 261644,0.00091899,0.00556984,-0.01490495,0.05984860,0.00305544,0.00881 109,0.01315994,0.00306221,0.00819536,0.01353737,0.08774135,0.00763284, 0.01055840,0.01592453,-0.01579230,-0.01583106,-0.03116217,0.06886873,0 .15830660,-0.01387321,-0.01884058,-0.02294906,0.00104331,0.00360303,0. 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,-0.00004544,-0.00000364,0.71359789||-0.00006145,-0.00004552,0.0000910 1,-0.00006657,0.00011255,-0.00000677,-0.00005166,-0.00006164,-0.000087 13,0.00005877,0.00005791,-0.00011492,0.00004432,0.00006662,0.00010203, 0.00005124,-0.00012663,-0.00000025,-0.00006050,0.00001096,0.00000615,0 .00008585,-0.00001425,0.00000990|||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 08 14:31:50 2019.