Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4860. 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-2018 ****************************************** %chk=H:\3rdyearlab\TS_TTS16_NH3BH3_631G_DP_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 -1.24176 -1.17092 -0.01264 H -1.24175 0.57451 1.02036 H -1.24175 0.59641 -1.00772 H 1.09679 0.95071 0.01026 H 1.0968 -0.48424 0.8182 H 1.0968 -0.46646 -0.82846 B -0.9368 0. 0. N 0.73127 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241757 -1.170915 -0.012641 2 1 0 -1.241748 0.574512 1.020363 3 1 0 -1.241750 0.596408 -1.007720 4 1 0 1.096789 0.950708 0.010261 5 1 0 1.096802 -0.484236 0.818201 6 1 0 1.096800 -0.466462 -0.828463 7 5 0 -0.936799 -0.000001 0.000000 8 7 0 0.731265 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575002 3.157626 1.646764 0.000000 6 H 2.575008 3.157624 2.575003 1.646763 1.646760 7 B 1.210041 1.210041 1.210041 2.244868 2.244876 8 N 2.294344 2.294338 2.294339 1.018607 1.018604 6 7 8 6 H 0.000000 7 B 2.244875 0.000000 8 N 1.018603 1.668064 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.057407 1.214530 1.197824 2 1 0 -1.039131 -0.490490 1.262049 3 1 0 0.986771 -0.587043 1.262857 4 1 0 -0.046728 -0.989377 -1.061059 5 1 0 -0.801312 0.473375 -1.113880 6 1 0 0.843581 0.394984 -1.113224 7 5 0 0.001270 0.034453 0.936164 8 7 0 -0.000991 -0.026892 -0.730770 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4685961 17.4993006 17.4992906 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 40.4349833425 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) = -83.2246906003 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 1.07D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.96D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.31D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.35D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11334 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00004 -0.00063 0.00783 -0.00207 0.02008 2 2S 0.00008 0.00507 0.00792 -0.00199 0.01924 3 3PX 0.00000 -0.00001 -0.00006 0.00091 0.00007 4 3PY -0.00001 -0.00030 -0.00137 0.00000 -0.00047 5 3PZ 0.00002 -0.00008 -0.00078 0.00006 -0.00057 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01635 -0.01184 7 2S 0.00008 0.00507 0.00792 -0.01567 -0.01134 8 3PX 0.00001 0.00026 0.00119 -0.00008 -0.00057 9 3PY 0.00001 0.00013 0.00058 -0.00062 0.00055 10 3PZ 0.00002 -0.00010 -0.00086 0.00050 0.00033 11 3 H 1S 0.00004 -0.00063 0.00783 0.01842 -0.00825 12 2S 0.00008 0.00507 0.00792 0.01766 -0.00790 13 3PX -0.00001 -0.00025 -0.00113 -0.00014 0.00060 14 3PY 0.00001 0.00016 0.00069 0.00051 0.00061 15 3PZ 0.00002 -0.00010 -0.00086 -0.00056 0.00022 16 4 H 1S 0.00022 0.00012 0.13830 0.02814 -0.27258 17 2S -0.00040 0.00134 0.01201 0.01587 -0.15377 18 3PX 0.00000 0.00001 0.00089 0.01214 0.00080 19 3PY -0.00008 0.00014 0.01862 0.00041 -0.00959 20 3PZ -0.00003 0.00022 0.00460 0.00064 -0.00616 21 5 H 1S 0.00022 0.00012 0.13830 -0.25013 0.11192 22 2S -0.00040 0.00134 0.01201 -0.14111 0.06314 23 3PX -0.00007 0.00011 0.01554 -0.00450 0.00922 24 3PY 0.00004 -0.00006 -0.00978 0.00857 0.00738 25 3PZ -0.00003 0.00023 0.00562 -0.00628 0.00239 26 6 H 1S 0.00022 0.00012 0.13830 0.22199 0.16066 27 2S -0.00040 0.00134 0.01201 0.12523 0.09063 28 3PX 0.00007 -0.00012 -0.01640 -0.00346 -0.00939 29 3PY 0.00004 -0.00005 -0.00826 -0.00961 0.00639 30 3PZ -0.00003 0.00023 0.00561 0.00566 0.00362 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 -0.00001 33 2PX 0.00000 0.00000 -0.00006 0.04688 0.00711 34 2PY -0.00001 -0.00005 -0.00153 -0.00711 0.04685 35 2PZ -0.00021 -0.00146 -0.04149 0.00020 -0.00173 36 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00001 -0.00179 -0.00027 38 3PY 0.00001 0.00005 0.00034 0.00027 -0.00179 39 3PZ 0.00024 0.00134 0.00933 -0.00001 0.00007 40 4XX 0.00000 -0.00921 -0.00343 -0.00001 -0.00079 41 4YY 0.00000 -0.00921 -0.00341 0.00006 0.00033 42 4ZZ 0.00046 -0.00924 0.01342 -0.00005 0.00046 43 4XY 0.00000 0.00000 0.00000 -0.00117 -0.00006 44 4XZ 0.00000 0.00000 0.00003 -0.00718 -0.00109 45 4YZ 0.00002 0.00000 0.00072 0.00109 -0.00723 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00009 0.48924 0.07418 49 2PY -0.00003 -0.00001 -0.00235 -0.07416 0.48890 50 2PZ -0.00085 -0.00036 -0.06390 0.00207 -0.01810 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00003 0.25024 0.03794 53 3PY 0.00001 0.00006 -0.00077 -0.03793 0.25007 54 3PZ 0.00033 0.00170 -0.02084 0.00106 -0.00926 55 4XX -0.00828 -0.00020 -0.00880 -0.00014 0.01242 56 4YY -0.00828 -0.00020 -0.00880 0.00028 -0.01363 57 4ZZ -0.00847 -0.00058 -0.00782 -0.00014 0.00121 58 4XY 0.00000 0.00000 0.00000 0.01364 -0.00002 59 4XZ 0.00000 0.00000 0.00000 -0.01975 -0.00294 60 4YZ -0.00001 -0.00002 0.00004 0.00289 -0.01865 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S 0.10019 -0.13724 0.25466 0.09520 0.01760 2 2S 0.07595 -0.14668 0.29797 0.11139 -0.10496 3 3PX -0.00035 0.00028 -0.00215 0.00498 -0.00007 4 3PY -0.00741 0.00595 -0.00530 -0.00226 -0.00150 5 3PZ -0.00268 -0.00087 -0.00444 -0.00166 0.00465 6 2 H 1S 0.10019 -0.13724 -0.04488 -0.26814 0.01760 7 2S 0.07595 -0.14668 -0.05252 -0.31375 -0.10497 8 3PX 0.00650 -0.00532 -0.00327 -0.00448 0.00149 9 3PY 0.00324 -0.00277 0.00436 -0.00314 0.00093 10 3PZ -0.00308 -0.00054 0.00066 0.00501 0.00456 11 3 H 1S 0.10019 -0.13725 -0.20977 0.17294 0.01760 12 2S 0.07595 -0.14668 -0.24545 0.20235 -0.10497 13 3PX -0.00616 0.00504 0.00549 -0.00073 -0.00140 14 3PY 0.00384 -0.00326 0.00071 0.00532 0.00107 15 3PZ -0.00309 -0.00054 0.00379 -0.00335 0.00456 16 4 H 1S -0.06602 -0.04112 0.06206 0.02320 -0.06483 17 2S -0.03296 -0.06123 0.06531 0.02441 -0.84306 18 3PX -0.00028 -0.00013 0.00065 -0.00159 0.00057 19 3PY -0.00581 -0.00256 0.00092 0.00043 0.01197 20 3PZ 0.00841 0.01005 -0.00215 -0.00081 0.00198 21 5 H 1S -0.06601 -0.04112 -0.05112 0.04214 -0.06482 22 2S -0.03295 -0.06123 -0.05380 0.04435 -0.84306 23 3PX -0.00514 -0.00246 -0.00130 -0.00013 0.01002 24 3PY 0.00361 0.00195 -0.00040 -0.00155 -0.00634 25 3PZ 0.00807 0.00989 0.00176 -0.00138 0.00264 26 6 H 1S -0.06601 -0.04112 -0.01094 -0.06534 -0.06482 27 2S -0.03295 -0.06123 -0.01151 -0.06876 -0.84307 28 3PX 0.00545 0.00262 0.00094 0.00084 -0.01058 29 3PY 0.00311 0.00171 -0.00141 0.00083 -0.00536 30 3PZ 0.00808 0.00989 0.00042 0.00220 0.00263 31 7 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 32 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 33 2PX -0.00010 -0.00032 -0.11425 0.35649 0.00016 34 2PY -0.00272 -0.00864 0.35626 0.11416 0.00434 35 2PZ -0.07403 -0.23478 -0.01295 -0.00468 0.11803 36 3S 0.15365 -0.13997 0.00000 0.00000 0.21156 37 3PX -0.00002 -0.00007 -0.04800 0.14977 0.00030 38 3PY -0.00047 -0.00184 0.14968 0.04796 0.00821 39 3PZ -0.01271 -0.04993 -0.00544 -0.00197 0.22351 40 4XX -0.00312 -0.01772 -0.01888 -0.00917 -0.00123 41 4YY -0.00310 -0.01765 0.01921 0.00929 -0.00124 42 4ZZ 0.01026 0.03157 -0.00033 -0.00012 -0.00568 43 4XY 0.00000 0.00000 0.01054 -0.02157 0.00000 44 4XZ 0.00002 0.00008 -0.00218 0.00649 -0.00001 45 4YZ 0.00057 0.00209 0.00485 0.00145 -0.00019 46 8 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 47 2S 0.02581 0.12067 0.00000 0.00000 0.19938 48 2PX 0.00053 0.00052 0.02194 -0.06845 -0.00022 49 2PY 0.01440 0.01398 -0.06841 -0.02192 -0.00591 50 2PZ 0.39088 0.37980 0.00249 0.00090 -0.16041 51 3S 0.05279 0.22895 0.00000 0.00000 1.77328 52 3PX 0.00033 0.00035 0.00712 -0.02221 -0.00040 53 3PY 0.00907 0.00942 -0.02219 -0.00711 -0.01108 54 3PZ 0.24635 0.25586 0.00081 0.00029 -0.30114 55 4XX -0.00144 0.00033 -0.00499 -0.00239 -0.04114 56 4YY -0.00143 0.00032 0.00594 0.00273 -0.04112 57 4ZZ 0.00291 -0.01053 -0.00094 -0.00034 -0.02855 58 4XY 0.00000 0.00000 0.00264 -0.00519 0.00000 59 4XZ 0.00001 -0.00002 -0.00493 0.01531 0.00002 60 4YZ 0.00018 -0.00046 0.01485 0.00473 0.00053 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 0.00440 0.00582 -0.04527 -0.10239 -0.01927 2 2S -0.01643 -0.02172 -0.31435 -1.86172 -0.35043 3 3PX 0.00173 -0.00128 -0.00017 -0.00319 0.01693 4 3PY 0.00025 0.00050 -0.00342 0.00011 -0.00082 5 3PZ 0.00215 0.00284 0.01335 -0.00017 -0.00002 6 2 H 1S -0.00724 0.00090 -0.04528 0.03450 0.09831 7 2S 0.02703 -0.00337 -0.31445 0.62740 1.78754 8 3PX 0.00024 -0.00102 0.00349 -0.00747 0.00258 9 3PY 0.00029 0.00189 0.00227 0.01445 -0.00508 10 3PZ -0.00357 0.00038 0.01314 -0.00046 0.00035 11 3 H 1S 0.00284 -0.00672 -0.04528 0.06788 -0.07904 12 2S -0.01060 0.02509 -0.31446 1.23439 -1.43708 13 3PX 0.00121 0.00013 -0.00327 0.00709 0.00605 14 3PY 0.00163 0.00079 0.00260 0.01099 0.00946 15 3PZ 0.00133 -0.00333 0.01313 -0.00030 -0.00049 16 4 H 1S -0.08372 -0.11067 0.04232 0.05347 0.01006 17 2S -0.94828 -1.25356 0.43320 0.10153 0.01911 18 3PX -0.00637 0.00510 -0.00009 0.00019 -0.00141 19 3PY 0.00322 0.00362 -0.00190 -0.00165 -0.00024 20 3PZ 0.00334 0.00442 0.00406 -0.01811 -0.00341 21 5 H 1S -0.05398 0.12783 0.04232 -0.03545 0.04127 22 2S -0.61148 1.44802 0.43321 -0.06729 0.07836 23 3PX -0.00255 -0.00531 -0.00172 -0.00003 -0.00115 24 3PY -0.00721 -0.00056 0.00126 -0.00082 -0.00089 25 3PZ 0.00249 -0.00524 0.00395 0.01208 -0.01399 26 6 H 1S 0.13770 -0.01717 0.04232 -0.01802 -0.05134 27 2S 1.55977 -0.19445 0.43321 -0.03420 -0.09746 28 3PX 0.00454 0.00321 0.00183 0.00033 -0.00102 29 3PY 0.00100 -0.00743 0.00109 -0.00112 0.00063 30 3PZ -0.00572 0.00098 0.00395 0.00616 0.01742 31 7 B 1S 0.00000 0.00000 0.03311 0.00001 0.00000 32 2S 0.00000 0.00000 -0.02364 -0.00001 0.00001 33 2PX -0.02678 0.01832 0.00049 -0.04179 0.29994 34 2PY -0.01831 -0.02676 0.01327 0.29973 0.04176 35 2PZ 0.00071 0.00096 0.36072 -0.01095 -0.00194 36 3S 0.00000 0.00001 -0.16978 -0.00009 -0.00004 37 3PX 0.11592 -0.07931 0.00185 -0.26131 1.87530 38 3PY 0.07924 0.11584 0.05004 1.87407 0.26103 39 3PZ -0.00307 -0.00416 1.36184 -0.06856 -0.01213 40 4XX 0.00281 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0.00000 0.00000 0.00020 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00359 0.00000 0.00000 0.00001 48 2PX 0.00000 0.00000 -0.00001 0.00061 0.00000 49 2PY 0.00001 0.00002 0.00000 0.00000 0.00059 50 2PZ -0.00049 0.00740 0.00000 0.00000 0.00004 51 3S -0.00169 0.00845 0.00000 0.00000 0.00002 52 3PX 0.00000 0.00000 0.00000 0.00078 0.00000 53 3PY 0.00000 0.00002 0.00000 0.00000 0.00075 54 3PZ -0.00331 0.00911 0.00000 0.00000 0.00002 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 0.00002 -0.00031 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00001 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00008 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.02647 0.39926 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50019 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60293 51 3S -0.03326 0.33385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13191 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20249 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 0.48856 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12938 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 -0.00004 57 4ZZ -0.00763 0.00000 0.00000 0.00000 0.00010 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 0.00075 57 4ZZ 0.00007 0.00051 58 4XY 0.00000 0.00000 0.00044 59 4XZ 0.00000 0.00000 0.00000 0.00131 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00120 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58889 3 3PX 0.00108 4 3PY 0.00371 5 3PZ 0.00082 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00309 9 3PY 0.00157 10 3PZ 0.00094 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00289 14 3PY 0.00178 15 3PZ 0.00095 16 4 H 1S 0.50803 17 2S 0.16572 18 3PX 0.00418 19 3PY 0.01340 20 3PZ 0.00639 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.01059 24 3PY 0.00671 25 3PZ 0.00667 26 6 H 1S 0.50803 27 2S 0.16573 28 3PX 0.01133 29 3PY 0.00598 30 3PZ 0.00667 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60194 35 2PZ 0.31568 36 3S 0.33513 37 3PX 0.25532 38 3PY 0.25504 39 3PZ 0.04301 40 4XX 0.01262 41 4YY 0.01284 42 4ZZ 0.00900 43 4XY 0.00931 44 4XZ 0.00308 45 4YZ 0.00262 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80878 49 2PY 0.80893 50 2PZ 0.92287 51 3S 0.84750 52 3PX 0.43256 53 3PY 0.43276 54 3PZ 0.57268 55 4XX -0.01099 56 4YY -0.01055 57 4ZZ -0.01307 58 4XY 0.00417 59 4XZ 0.00854 60 4YZ 0.00766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766718 -0.020038 -0.020037 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766727 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020037 -0.020039 0.766717 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418969 -0.021357 -0.021358 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418970 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021358 -0.021358 0.418973 7 B 0.417340 0.417339 0.417343 -0.017536 -0.017535 -0.017535 8 N -0.027545 -0.027546 -0.027546 0.338484 0.338483 0.338483 7 8 1 H 0.417340 -0.027545 2 H 0.417339 -0.027546 3 H 0.417343 -0.027546 4 H -0.017536 0.338484 5 H -0.017535 0.338483 6 H -0.017535 0.338483 7 B 3.582071 0.182856 8 N 0.182856 6.475923 Mulliken charges: 1 1 H -0.116961 2 H -0.116965 3 H -0.116960 4 H 0.302276 5 H 0.302275 6 H 0.302272 7 B 0.035656 8 N -0.591594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315230 8 N 0.315230 APT charges: 1 1 H -0.235410 2 H -0.235405 3 H -0.235393 4 H 0.180584 5 H 0.180590 6 H 0.180589 7 B 0.527762 8 N -0.363316 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178446 8 N 0.178446 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0075 Y= -0.2047 Z= -5.5614 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5758 ZZ= -16.1075 XY= 0.0000 XZ= -0.0007 YZ= -0.0196 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1770 ZZ= -0.3547 XY= 0.0000 XZ= -0.0007 YZ= -0.0196 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1936 YYY= -2.4667 ZZZ= -18.3891 XYY= -0.2374 XXY= 1.2763 XXZ= -8.1615 XZZ= -0.0031 YZZ= -0.0824 YYZ= -8.0370 XYZ= 0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2970 YYYY= -34.2804 ZZZZ= -106.6249 XXXY= -0.0091 XXXZ= -0.1605 YYYX= 0.0116 YYYZ= -0.5620 ZZZX= -0.0486 ZZZY= -1.3255 XXYY= -11.5052 XXZZ= -23.4496 YYZZ= -23.5804 XXYZ= -1.2186 YYXZ= 0.0949 ZZXY= -0.0067 N-N= 4.043498334254D+01 E-N=-2.729565326522D+02 KE= 8.236638297549D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413432 21.956809 2 O -6.674653 10.799454 3 O -0.947389 1.854137 4 O -0.547840 1.347938 5 O -0.547839 1.347935 6 O -0.503768 1.216544 7 O -0.346818 1.213964 8 O -0.266990 0.723205 9 O -0.266989 0.723205 10 V 0.028116 1.063504 11 V 0.105801 1.056159 12 V 0.105802 1.056160 13 V 0.185680 1.078857 14 V 0.220634 0.666553 15 V 0.220635 0.666554 16 V 0.249557 1.207391 17 V 0.455004 1.389706 18 V 0.455005 1.389703 19 V 0.478558 1.641491 20 V 0.652937 1.724208 21 V 0.652939 1.724197 22 V 0.668619 2.060983 23 V 0.788717 2.228211 24 V 0.801330 2.818004 25 V 0.801332 2.818015 26 V 0.887373 2.302771 27 V 0.956545 2.076313 28 V 0.956547 2.076315 29 V 0.999421 2.325138 30 V 1.184978 2.115827 31 V 1.184981 2.115830 32 V 1.441474 2.589146 33 V 1.549008 2.505684 34 V 1.549009 2.505685 35 V 1.660682 2.851515 36 V 1.760702 2.729963 37 V 1.760703 2.729965 38 V 2.005152 2.906544 39 V 2.086578 2.772312 40 V 2.180917 3.442019 41 V 2.180920 3.442024 42 V 2.270284 3.109385 43 V 2.270284 3.109380 44 V 2.294350 3.614710 45 V 2.443093 3.301691 46 V 2.443095 3.301692 47 V 2.447990 3.174358 48 V 2.691518 3.490050 49 V 2.691519 3.490048 50 V 2.724469 3.721897 51 V 2.906414 3.974052 52 V 2.906416 3.974057 53 V 3.040190 4.391621 54 V 3.163382 5.630170 55 V 3.218765 4.592790 56 V 3.218767 4.592792 57 V 3.401667 5.212711 58 V 3.401672 5.212726 59 V 3.637073 7.738854 60 V 4.113342 9.217329 Total kinetic energy from orbitals= 8.236638297549D+01 Exact polarizability: 24.111 0.000 24.108 -0.002 -0.042 22.955 Approx polarizability: 31.244 0.000 31.237 -0.007 -0.180 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) 1.05827 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00002 2.33292 4 H 1 py Ryd( 2p) 0.00029 2.91369 5 H 1 pz Ryd( 2p) 0.00007 2.32494 6 H 2 S Val( 1S) 1.05827 0.04387 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00023 2.78322 9 H 2 py Ryd( 2p) 0.00007 2.44605 10 H 2 pz Ryd( 2p) 0.00009 2.34229 11 H 3 S Val( 1S) 1.05827 0.04387 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00021 2.73688 14 H 3 py Ryd( 2p) 0.00009 2.49215 15 H 3 pz Ryd( 2p) 0.00009 2.34253 16 H 4 S Val( 1S) 0.56150 0.09976 17 H 4 S Ryd( 2S) 0.00110 0.55199 18 H 4 px Ryd( 2p) 0.00022 2.29935 19 H 4 py Ryd( 2p) 0.00057 2.92951 20 H 4 pz Ryd( 2p) 0.00030 2.35868 21 H 5 S Val( 1S) 0.56150 0.09976 22 H 5 S Ryd( 2S) 0.00110 0.55198 23 H 5 px Ryd( 2p) 0.00046 2.73490 24 H 5 py Ryd( 2p) 0.00032 2.46887 25 H 5 pz Ryd( 2p) 0.00031 2.38378 26 H 6 S Val( 1S) 0.56150 0.09976 27 H 6 S Ryd( 2S) 0.00110 0.55198 28 H 6 px Ryd( 2p) 0.00049 2.78459 29 H 6 py Ryd( 2p) 0.00029 2.41952 30 H 6 pz Ryd( 2p) 0.00031 2.38345 31 B 7 S Cor( 1S) 1.99948 -6.58902 32 B 7 S Val( 2S) 0.85099 0.04279 33 B 7 S Ryd( 3S) 0.00019 0.80500 34 B 7 S Ryd( 4S) 0.00001 3.57321 35 B 7 px Val( 2p) 0.95392 0.11550 36 B 7 px Ryd( 3p) 0.00097 0.44953 37 B 7 py Val( 2p) 0.95318 0.11547 38 B 7 py Ryd( 3p) 0.00097 0.44957 39 B 7 pz Val( 2p) 0.40600 0.09578 40 B 7 pz Ryd( 3p) 0.00133 0.48326 41 B 7 dxy Ryd( 3d) 0.00091 1.97225 42 B 7 dxz Ryd( 3d) 0.00009 1.71561 43 B 7 dyz Ryd( 3d) 0.00007 1.69293 44 B 7 dx2y2 Ryd( 3d) 0.00094 1.99565 45 B 7 dz2 Ryd( 3d) 0.00142 1.93780 46 N 8 S Cor( 1S) 1.99973 -14.26088 47 N 8 S Val( 2S) 1.43848 -0.67187 48 N 8 S Ryd( 3S) 0.00104 1.39022 49 N 8 S Ryd( 4S) 0.00000 3.83674 50 N 8 px Val( 2p) 1.44429 -0.27996 51 N 8 px Ryd( 3p) 0.00046 0.76248 52 N 8 py Val( 2p) 1.44454 -0.27999 53 N 8 py Ryd( 3p) 0.00047 0.76252 54 N 8 pz Val( 2p) 1.62686 -0.30115 55 N 8 pz Ryd( 3p) 0.00337 0.79991 56 N 8 dxy Ryd( 3d) 0.00025 2.36651 57 N 8 dxz Ryd( 3d) 0.00115 2.18353 58 N 8 dyz Ryd( 3d) 0.00107 2.14270 59 N 8 dx2y2 Ryd( 3d) 0.00033 2.40752 60 N 8 dz2 Ryd( 3d) 0.00004 2.30011 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05878 0.00000 1.05827 0.00052 1.05878 H 2 -0.05879 0.00000 1.05827 0.00052 1.05879 H 3 -0.05878 0.00000 1.05827 0.00052 1.05878 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 B 7 -0.17049 1.99948 3.16409 0.00692 5.17049 N 8 -0.96209 1.99973 5.95417 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( 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 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03581 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) H 1 - B 7 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0008 -0.0165 -0.0074 ( 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 0.0391 -0.0003 0.8229 -0.0064 0.1958 0.0157 0.0024 0.0001 0.0020 -0.0253 -0.0159 2. (1.99085) BD ( 1) H 2 - B 7 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0144 0.0071 -0.0083 ( 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 -0.7250 0.0062 -0.3653 0.0038 0.2406 0.0153 0.0205 -0.0044 -0.0023 0.0148 -0.0156 3. (1.99085) BD ( 1) H 3 - B 7 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0136 0.0085 -0.0083 ( 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 0.6868 -0.0058 -0.4326 0.0043 0.2412 0.0153 -0.0229 0.0041 -0.0027 0.0106 -0.0156 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 -0.0015 -0.0313 -0.0037 ( 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 0.0393 0.0007 0.8272 0.0147 0.3132 0.0040 -0.0011 -0.0009 -0.0192 0.0120 0.0033 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 -0.0262 0.0167 -0.0054 ( 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 0.6870 0.0123 -0.4283 -0.0077 0.3586 0.0048 0.0097 -0.0171 0.0107 -0.0051 0.0014 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 -0.0277 -0.0141 0.0054 ( 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 0.7249 0.0130 0.3610 0.0065 -0.3580 -0.0048 0.0086 -0.0180 -0.0090 0.0069 -0.0014 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 0.3930 -0.0205 0.0003 -0.0012 0.0000 -0.0337 -0.0010 -0.9169 -0.0261 0.0000 0.0001 0.0032 -0.0001 0.0506 ( 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 0.0011 -0.0001 0.0295 -0.0016 0.8024 -0.0434 0.0000 0.0000 -0.0002 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( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0015 0.0292 -0.1396 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 3) H 1 s( 0.11%)p99.99( 99.89%) 13. (0.00001) RY*( 4) H 1 s( 1.96%)p50.13( 98.04%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0307 -0.0208 -0.1377 15. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 16. (0.00001) RY*( 3) H 2 s( 0.05%)p99.99( 99.95%) 17. (0.00001) RY*( 4) H 2 s( 1.91%)p51.48( 98.09%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0287 -0.0237 -0.1377 19. (0.00001) RY*( 2) H 3 s( 0.10%)p99.99( 99.90%) 20. (0.00001) RY*( 3) H 3 s( 0.06%)p99.99( 99.94%) 21. (0.00001) RY*( 4) H 3 s( 1.91%)p51.48( 98.09%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0016 0.0306 -0.2954 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9989 -0.0476 0.0003 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0052 -0.1035 0.9492 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0345 -0.0332 -0.2931 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.5407 0.8406 -0.0319 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1151 0.1097 0.9415 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0373 -0.0298 -0.2932 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4582 0.8882 -0.0322 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1243 0.0982 0.9416 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( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 -0.0022 0.0000 -0.0012 0.1166 -0.2481 0.0011 0.0174 0.0005 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 0.0022 0.0133 0.9608 -0.0005 -0.0353 -0.0181 -0.0001 -0.2383 0.1345 0.0154 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0001 -0.0013 0.0017 -0.0355 0.0470 -0.9654 0.0000 0.0005 0.0137 -0.0002 0.2144 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( 1.57%)d62.51( 98.43%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.07%)d15.47( 93.93%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 5.81%)d16.21( 94.19%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.83%)d53.65( 98.17%) 43. (0.00000) RY*(10) B 7 s( 0.74%)p 6.82( 5.07%)d99.99( 94.18%) 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 -0.0317 0.0000 -0.0008 -0.0013 -0.0225 -0.0349 -0.6129 0.0000 -0.0003 -0.0096 0.0001 -0.1532 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 0.0560 -0.0002 -0.0004 0.0000 -0.0001 -0.1825 0.9808 -0.0076 -0.0283 -0.0018 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0004 0.0257 0.0559 -0.0009 -0.0020 0.0314 0.0058 0.9627 -0.2541 -0.0617 47. (0.00003) RY*( 4) N 8 s( 38.63%)p 1.59( 61.31%)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( 99.67%)d 0.00( 0.33%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.58%)d52.74( 97.57%) 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 0.0008 0.0165 0.0074 ( 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 -0.0391 0.0003 -0.8229 0.0064 -0.1958 -0.0157 -0.0024 -0.0001 -0.0020 0.0253 0.0159 55. (0.00206) BD*( 1) H 2 - B 7 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0144 -0.0071 0.0083 ( 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 0.7250 -0.0062 0.3653 -0.0038 -0.2406 -0.0153 -0.0205 0.0044 0.0023 -0.0148 0.0156 56. (0.00206) BD*( 1) H 3 - B 7 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0136 -0.0085 0.0083 ( 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 -0.6868 0.0058 0.4326 -0.0043 -0.2412 -0.0153 0.0229 -0.0041 0.0027 -0.0106 0.0156 57. (0.00812) BD*( 1) H 4 - N 8 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0015 -0.0313 -0.0037 ( 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 0.0393 0.0007 0.8272 0.0147 0.3132 0.0040 -0.0011 -0.0009 -0.0192 0.0120 0.0033 58. (0.00812) BD*( 1) H 5 - N 8 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0262 0.0167 -0.0054 ( 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 0.6870 0.0123 -0.4283 -0.0077 0.3586 0.0048 0.0097 -0.0171 0.0107 -0.0051 0.0014 59. (0.00812) BD*( 1) H 6 - N 8 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0277 -0.0141 0.0054 ( 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 0.7249 0.0130 0.3610 0.0065 -0.3580 -0.0048 0.0086 -0.0180 -0.0090 0.0069 -0.0014 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 0.3930 -0.0205 0.0003 -0.0012 0.0000 -0.0337 -0.0010 -0.9169 -0.0261 0.0000 0.0001 0.0032 -0.0001 0.0506 ( 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 0.0011 -0.0001 0.0295 -0.0016 0.8024 -0.0434 0.0000 0.0000 -0.0002 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 7 102.5 267.3 -- -- -- 75.5 87.3 2.0 2. BD ( 1) H 2 - B 7 105.6 26.8 -- -- -- 72.4 206.7 2.0 3. BD ( 1) H 3 - B 7 105.7 147.8 -- -- -- 72.3 327.8 2.0 4. BD ( 1) H 4 - N 8 71.1 87.3 -- -- -- 110.6 267.3 1.7 5. BD ( 1) H 5 - N 8 67.9 328.0 -- -- -- 113.8 148.1 1.7 6. BD ( 1) H 6 - N 8 67.9 206.5 -- -- -- 113.8 26.5 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 / 57. BD*( 1) H 4 - 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 / 59. BD*( 1) H 6 - 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 / 58. BD*( 1) H 5 - 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 / 35. RY*( 2) B 7 0.52 1.22 0.023 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 / 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 1.02 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 - B 7 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99648 -0.67477 60(g),35(v) 5. BD ( 1) H 5 - N 8 1.99648 -0.67477 60(g) 6. BD ( 1) H 6 - N 8 1.99648 -0.67477 60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59796 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58909 60(g) 9. CR ( 1) N 8 1.99973 -14.26075 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83238 11. RY*( 2) H 1 0.00001 2.33293 12. RY*( 3) H 1 0.00000 2.91556 13. RY*( 4) H 1 0.00001 2.29061 14. RY*( 1) H 2 0.00014 0.83237 15. RY*( 2) H 2 0.00001 2.78526 16. RY*( 3) H 2 0.00001 2.44656 17. RY*( 4) H 2 0.00001 2.30728 18. RY*( 1) H 3 0.00014 0.83238 19. RY*( 2) H 3 0.00001 2.73873 20. RY*( 3) H 3 0.00001 2.49286 21. RY*( 4) H 3 0.00001 2.30750 22. RY*( 1) H 4 0.00119 0.71998 23. RY*( 2) H 4 0.00022 2.29792 24. RY*( 3) H 4 0.00021 2.15138 25. RY*( 4) H 4 0.00001 2.96011 26. RY*( 1) H 5 0.00119 0.71998 27. RY*( 2) H 5 0.00022 2.29792 28. RY*( 3) H 5 0.00021 2.15138 29. RY*( 4) H 5 0.00001 2.96012 30. RY*( 1) H 6 0.00119 0.71997 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15139 33. RY*( 4) H 6 0.00001 2.96012 34. RY*( 1) B 7 0.00100 0.54823 35. RY*( 2) B 7 0.00100 0.54824 36. RY*( 3) B 7 0.00067 0.60728 37. RY*( 4) B 7 0.00002 0.82441 38. RY*( 5) B 7 0.00000 3.51455 39. RY*( 6) B 7 0.00000 1.94333 40. RY*( 7) B 7 0.00000 1.63955 41. RY*( 8) B 7 0.00000 1.63076 42. RY*( 9) B 7 0.00000 1.95271 43. RY*( 10) B 7 0.00000 1.83501 44. RY*( 1) N 8 0.00048 1.25772 45. RY*( 2) N 8 0.00032 2.28893 46. RY*( 3) N 8 0.00032 2.28892 47. RY*( 4) N 8 0.00003 0.95480 48. RY*( 5) N 8 0.00000 3.82321 49. RY*( 6) N 8 0.00000 2.25282 50. RY*( 7) N 8 0.00000 0.76440 51. RY*( 8) N 8 0.00000 0.76636 52. RY*( 9) N 8 0.00000 2.25094 53. RY*( 10) N 8 0.00000 2.29883 54. BD*( 1) H 1 - B 7 0.00206 0.48687 55. BD*( 1) H 2 - B 7 0.00206 0.48687 56. BD*( 1) H 3 - B 7 0.00206 0.48687 57. BD*( 1) H 4 - N 8 0.00812 0.41799 58. BD*( 1) H 5 - N 8 0.00812 0.41800 59. BD*( 1) H 6 - N 8 0.00812 0.41800 60. BD*( 1) B 7 - N 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 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 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 -0.0003 0.0013 17.6705 28.0332 40.2175 Low frequencies --- 266.5190 632.3638 639.4914 Diagonal vibrational polarizability: 2.5462308 2.5487470 5.0153318 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 -- 266.5159 632.3635 639.4913 Red. masses -- 1.0078 4.9944 1.0451 Frc consts -- 0.0422 1.1767 0.2518 IR Inten -- 0.0000 13.9812 3.5410 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.02 0.00 0.00 0.04 0.29 0.14 0.03 -0.20 2 1 0.17 -0.32 0.01 -0.03 0.00 0.29 0.10 0.06 0.46 3 1 0.20 0.31 -0.01 0.03 -0.01 0.29 0.12 0.07 -0.26 4 1 -0.45 0.02 0.00 0.00 -0.01 -0.36 0.19 0.06 -0.26 5 1 0.24 0.38 -0.02 0.00 -0.02 -0.36 0.18 0.08 -0.33 6 1 0.21 -0.40 0.01 0.00 -0.02 -0.36 0.16 0.09 0.58 7 5 0.00 0.00 0.00 0.00 0.02 0.48 -0.03 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 -0.01 -0.36 -0.04 -0.02 0.00 4 5 6 A A A Frequencies -- 640.8654 1069.1942 1069.8213 Red. masses -- 1.0452 1.3343 1.3351 Frc consts -- 0.2529 0.8987 0.9003 IR Inten -- 3.5404 40.5009 40.5984 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.08 0.41 0.16 0.00 -0.19 0.05 -0.02 0.60 2 1 0.06 -0.14 -0.03 0.05 0.01 0.62 0.07 -0.16 -0.13 3 1 0.03 -0.14 -0.38 0.09 0.07 -0.43 -0.04 -0.13 -0.46 4 1 0.09 -0.14 0.53 -0.12 -0.01 0.13 -0.04 0.05 -0.43 5 1 0.06 -0.20 -0.48 -0.09 -0.04 0.30 0.00 0.11 0.33 6 1 0.09 -0.19 -0.03 -0.07 -0.02 -0.44 -0.04 0.12 0.09 7 5 -0.01 0.03 0.00 -0.13 -0.03 0.00 -0.03 0.13 0.00 8 7 -0.02 0.04 0.00 0.10 0.03 0.00 0.03 -0.10 0.00 7 8 9 A A A Frequencies -- 1196.8757 1203.5357 1203.9777 Red. masses -- 1.1452 1.0607 1.0611 Frc consts -- 0.9666 0.9052 0.9062 IR Inten -- 108.7526 3.4679 3.6737 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.15 0.55 0.56 0.06 -0.19 0.50 -0.12 0.23 2 1 0.16 0.10 0.55 0.29 -0.66 -0.06 -0.21 0.14 -0.25 3 1 -0.16 0.09 0.54 -0.20 -0.05 0.28 0.37 0.64 0.06 4 1 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.00 6 1 0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 0.00 0.02 7 5 0.00 0.00 -0.11 -0.05 0.05 0.00 -0.05 -0.05 0.00 8 7 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 10 11 12 A A A Frequencies -- 1330.1120 1676.3111 1676.5989 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2292 1.7475 1.7481 IR Inten -- 113.6864 27.5247 27.5489 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 2 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 3 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 4 1 -0.01 -0.19 0.54 0.56 0.07 -0.20 0.50 -0.13 0.22 5 1 -0.18 0.13 0.53 -0.21 -0.04 0.28 0.37 0.63 0.04 6 1 0.19 0.12 0.53 0.29 -0.66 -0.06 -0.23 0.13 -0.28 7 5 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 8 7 0.00 0.00 -0.11 -0.04 0.04 0.00 -0.04 -0.04 0.00 13 14 15 A A A Frequencies -- 2470.4203 2530.3548 2530.4888 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6743 4.2162 4.2164 IR Inten -- 67.2588 231.3662 231.3119 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.56 0.13 0.00 0.23 0.05 0.04 0.76 0.18 2 1 -0.50 -0.25 0.16 0.67 0.34 -0.22 0.17 0.07 -0.05 3 1 0.47 -0.30 0.16 0.45 -0.29 0.16 -0.48 0.29 -0.17 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 7 5 0.00 0.00 -0.04 -0.10 -0.03 0.00 0.03 -0.10 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 -- 3462.5083 3579.3124 3579.3893 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2545 8.2433 8.2438 IR Inten -- 2.5095 27.9238 27.9222 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.01 0.00 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 0.03 0.55 0.16 0.03 0.70 0.23 -0.03 -0.33 -0.11 5 1 0.46 -0.29 0.19 -0.06 0.02 -0.02 0.64 -0.40 0.30 6 1 -0.49 -0.24 0.19 0.56 0.27 -0.24 0.38 0.20 -0.17 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 -0.04 -0.07 0.00 -0.07 0.04 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 -- 24.56480 103.13219 103.13225 X 0.00136 0.00000 1.00000 Y 0.03678 0.99932 -0.00005 Z 0.99932 -0.03678 -0.00135 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46860 17.49930 17.49929 Zero-point vibrational energy 183974.5 (Joules/Mol) 43.97096 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.46 909.83 920.08 922.06 1538.33 (Kelvin) 1539.23 1722.04 1731.62 1732.25 1913.73 2411.83 2412.25 3554.38 3640.61 3640.80 4981.77 5149.83 5149.94 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073911 Thermal correction to Enthalpy= 0.074855 Thermal correction to Gibbs Free Energy= 0.046577 Sum of electronic and zero-point Energies= -83.154618 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.178114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.380 12.001 59.516 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.602 6.039 3.087 Vibration 1 0.672 1.735 1.619 Q Log10(Q) Ln(Q) Total Bot 0.376842D-21 -21.423841 -49.330217 Total V=0 0.641299D+11 10.807061 24.884177 Vib (Bot) 0.957234D-32 -32.018982 -73.726430 Vib (Bot) 1 0.726422D+00 -0.138811 -0.319624 Vib (V=0) 0.162900D+01 0.211920 0.487964 Vib (V=0) 1 0.138187D+01 0.140466 0.323435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000037797 0.000112798 -0.000001936 2 1 0.000043997 -0.000055297 -0.000101139 3 1 0.000043397 -0.000054787 0.000096311 4 1 -0.000055467 -0.000102417 -0.000000645 5 1 -0.000053582 0.000051684 -0.000086850 6 1 -0.000057934 0.000045900 0.000091905 7 5 -0.000027514 -0.000002141 0.000008356 8 7 0.000069306 0.000004260 -0.000006003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112798 RMS 0.000061165 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 0.01760 0.01768 0.04248 0.05835 Eigenvalues --- 0.05837 0.08908 0.08909 0.12364 0.14023 Eigenvalues --- 0.14028 0.19821 0.30439 0.50809 0.50814 Eigenvalues --- 0.61185 0.94692 0.94699 Angle between quadratic step and forces= 56.68 degrees. Linear search not attempted -- first point. TrRot= 0.000007 -0.000003 0.000005 0.000001 0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34658 0.00004 0.00000 0.00045 0.00046 -2.34612 Y1 -2.21271 0.00011 0.00000 0.00048 0.00047 -2.21224 Z1 -0.02389 0.00000 0.00000 -0.00050 -0.00050 -0.02439 X2 -2.34656 0.00004 0.00000 0.00055 0.00056 -2.34601 Y2 1.08567 -0.00006 0.00000 -0.00062 -0.00063 1.08504 Z2 1.92821 -0.00010 0.00000 -0.00021 -0.00020 1.92800 X3 -2.34657 0.00004 0.00000 0.00063 0.00063 -2.34594 Y3 1.12705 -0.00005 0.00000 0.00016 0.00015 1.12720 Z3 -1.90431 0.00010 0.00000 0.00065 0.00066 -1.90366 X4 2.07263 -0.00006 0.00000 -0.00066 -0.00065 2.07198 Y4 1.79658 -0.00010 0.00000 -0.00012 -0.00012 1.79645 Z4 0.01939 0.00000 0.00000 -0.00057 -0.00057 0.01882 X5 2.07266 -0.00005 0.00000 -0.00052 -0.00051 2.07215 Y5 -0.91507 0.00005 0.00000 0.00059 0.00059 -0.91448 Z5 1.54618 -0.00009 0.00000 0.00015 0.00015 1.54633 X6 2.07265 -0.00006 0.00000 -0.00064 -0.00064 2.07202 Y6 -0.88149 0.00005 0.00000 -0.00044 -0.00044 -0.88192 Z6 -1.56557 0.00009 0.00000 0.00042 0.00042 -1.56515 X7 -1.77029 -0.00003 0.00000 0.00039 0.00039 -1.76990 Y7 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 Z7 0.00000 0.00001 0.00000 0.00003 0.00003 0.00003 X8 1.38189 0.00007 0.00000 -0.00025 -0.00025 1.38164 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000659 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-1.776999D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-102|Freq|RB3LYP|6-31G(d,p)|B1H6N1|TTS16|08- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| NH3BH3 frequency and MOs||0,1|H,-1.241757,-1.170915,-0.012641|H,-1.241 748,0.574512,1.020363|H,-1.24175,0.596408,-1.00772|H,1.096789,0.950708 ,0.010261|H,1.096802,-0.484236,0.818201|H,1.0968,-0.466462,-0.828463|B ,-0.936799,-0.000001,0.|N,0.731265,-0.000001,0.||Version=EM64W-G09RevD .01|State=1-A|HF=-83.2246906|RMSD=6.659e-009|RMSF=6.117e-005|ZeroPoint =0.0700722|Thermal=0.0739107|Dipole=2.1894984,0.0000013,-0.0000079|Dip oleDeriv=-0.196508,0.0138051,0.0001701,-0.0880679,-0.4051114,-0.003252 ,-0.0009352,-0.0032719,-0.10461,-0.1964449,-0.006815,-0.0121025,0.0431 916,-0.1769457,-0.128488,0.0766867,-0.1284835,-0.3328238,-0.1964497,-0 .0070844,0.0119094,0.04482,-0.1825345,0.1317414,-0.075747,0.1317418,-0 .3271956,0.1660485,-0.0605423,-0.0006478,-0.0372519,0.1719041,-0.00034 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2,-0.00000544,0.71363505||-0.00003780,-0.00011280,0.00000194,-0.000044 00,0.00005530,0.00010114,-0.00004340,0.00005479,-0.00009631,0.00005547 ,0.00010242,0.00000064,0.00005358,-0.00005168,0.00008685,0.00005793,-0 .00004590,-0.00009191,0.00002751,0.00000214,-0.00000836,-0.00006931,-0 .00000426,0.00000600|||@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 08 17:10:11 2018.