Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8212. 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 09-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jr1416\2nd Year Comp Labs\Molecular Modelling\JR_NH3BH 3_opt.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; --------------------------------- Ammonia Borane Frequency Analysis --------------------------------- 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 -0.012640 2 1 0 -1.241748 0.574513 1.020362 3 1 0 -1.241750 0.596407 -1.007721 4 1 0 1.096789 0.950708 0.010260 5 1 0 1.096802 -0.484235 0.818201 6 1 0 1.096800 -0.466462 -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 2.575001 3.157626 1.646764 0.000000 6 H 2.575009 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 1.018603 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 0.097539 1.248515 1.159681 2 1 0 -1.051189 -0.418846 1.277776 3 1 0 0.970743 -0.578184 1.279260 4 1 0 -0.079599 -1.019693 -1.029946 5 1 0 -0.788585 0.463459 -1.127054 6 1 0 0.853085 0.334091 -1.125850 7 5 0 0.004299 0.063244 0.934652 8 7 0 -0.003356 -0.049366 -0.729589 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686078 17.4993007 17.4992912 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 40.4349854946 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) = -83.2246895374 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 1.18D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.81D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.47D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.32D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.02D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 0.45500 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 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27029 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 3.40166 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 -0.00337 0.01990 2 2S 0.00008 0.00507 0.00792 -0.00323 0.01907 3 3PX 0.00000 -0.00002 -0.00011 0.00090 0.00011 4 3PY -0.00001 -0.00030 -0.00139 0.00001 -0.00049 5 3PZ 0.00002 -0.00007 -0.00074 0.00009 -0.00055 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01555 -0.01287 7 2S 0.00008 0.00507 0.00792 -0.01490 -0.01234 8 3PX 0.00001 0.00027 0.00121 -0.00006 -0.00056 9 3PY 0.00001 0.00012 0.00052 -0.00064 0.00053 10 3PZ 0.00002 -0.00010 -0.00088 0.00050 0.00035 11 3 H 1S 0.00004 -0.00063 0.00783 0.01892 -0.00703 12 2S 0.00008 0.00507 0.00792 0.01813 -0.00674 13 3PX -0.00001 -0.00024 -0.00111 -0.00017 0.00061 14 3PY 0.00001 0.00016 0.00070 0.00046 0.00063 15 3PZ 0.00002 -0.00010 -0.00088 -0.00059 0.00016 16 4 H 1S 0.00022 0.00012 0.13830 0.04578 -0.27017 17 2S -0.00040 0.00134 0.01201 0.02583 -0.15241 18 3PX -0.00001 0.00001 0.00147 0.01209 0.00127 19 3PY -0.00008 0.00015 0.01872 0.00069 -0.00977 20 3PZ -0.00003 0.00022 0.00402 0.00099 -0.00581 21 5 H 1S 0.00022 0.00012 0.13830 -0.25687 0.09544 22 2S -0.00040 0.00134 0.01201 -0.14491 0.05384 23 3PX -0.00007 0.00011 0.01524 -0.00485 0.00916 24 3PY 0.00004 -0.00006 -0.01008 0.00803 0.00769 25 3PZ -0.00003 0.00023 0.00591 -0.00667 0.00172 26 6 H 1S 0.00022 0.00012 0.13830 0.21109 0.17474 27 2S -0.00040 0.00134 0.01201 0.11908 0.09858 28 3PX 0.00007 -0.00012 -0.01664 -0.00314 -0.00940 29 3PY 0.00003 -0.00004 -0.00757 -0.00974 0.00617 30 3PZ -0.00003 0.00023 0.00588 0.00572 0.00381 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 -0.00001 -0.00019 0.04598 0.01156 34 2PY -0.00001 -0.00010 -0.00280 -0.01155 0.04587 35 2PZ -0.00021 -0.00145 -0.04143 0.00057 -0.00315 36 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 37 3PX 0.00000 0.00001 0.00004 -0.00175 -0.00044 38 3PY 0.00002 0.00009 0.00063 0.00044 -0.00175 39 3PZ 0.00024 0.00133 0.00932 -0.00002 0.00012 40 4XX 0.00000 -0.00921 -0.00343 -0.00005 -0.00080 41 4YY 0.00000 -0.00921 -0.00335 0.00020 -0.00004 42 4ZZ 0.00046 -0.00924 0.01336 -0.00015 0.00084 43 4XY 0.00000 0.00000 0.00001 -0.00138 -0.00016 44 4XZ 0.00000 0.00000 0.00009 -0.00700 -0.00177 45 4YZ 0.00004 0.00000 0.00131 0.00177 -0.00707 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 -0.00029 0.47988 0.12068 49 2PY -0.00006 -0.00002 -0.00432 -0.12056 0.47875 50 2PZ -0.00085 -0.00036 -0.06380 0.00595 -0.03296 51 3S 0.00450 0.00152 0.43480 0.00000 -0.00001 52 3PX 0.00000 0.00001 -0.00010 0.24546 0.06173 53 3PY 0.00002 0.00012 -0.00141 -0.06167 0.24488 54 3PZ 0.00033 0.00170 -0.02081 0.00304 -0.01686 55 4XX -0.00828 -0.00020 -0.00880 -0.00028 0.01239 56 4YY -0.00828 -0.00020 -0.00879 0.00068 -0.01457 57 4ZZ -0.00847 -0.00058 -0.00782 -0.00040 0.00218 58 4XY 0.00000 0.00000 0.00000 0.01306 -0.00026 59 4XZ 0.00000 0.00000 0.00001 -0.01979 -0.00480 60 4YZ -0.00001 -0.00003 0.00008 0.00464 -0.01772 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 0.26841 0.04324 0.01760 2 2S 0.07595 -0.14668 0.31405 0.05059 -0.10496 3 3PX -0.00059 0.00047 -0.00131 0.00526 -0.00011 4 3PY -0.00748 0.00591 -0.00575 -0.00136 -0.00135 5 3PZ -0.00245 -0.00106 -0.00450 -0.00072 0.00470 6 2 H 1S 0.10019 -0.13724 -0.09676 -0.25407 0.01760 7 2S 0.07595 -0.14668 -0.11322 -0.29728 -0.10497 8 3PX 0.00659 -0.00541 -0.00397 -0.00386 0.00153 9 3PY 0.00294 -0.00261 0.00383 -0.00367 0.00103 10 3PZ -0.00319 -0.00045 0.00153 0.00490 0.00453 11 3 H 1S 0.10019 -0.13724 -0.17165 0.21083 0.01760 12 2S 0.07595 -0.14668 -0.20084 0.24669 -0.10497 13 3PX -0.00604 0.00493 0.00530 -0.00165 -0.00135 14 3PY 0.00394 -0.00343 0.00167 0.00500 0.00125 15 3PZ -0.00320 -0.00045 0.00300 -0.00418 0.00453 16 4 H 1S -0.06602 -0.04112 0.06541 0.01054 -0.06483 17 2S -0.03296 -0.06123 0.06884 0.01109 -0.84307 18 3PX -0.00044 -0.00018 0.00035 -0.00168 0.00094 19 3PY -0.00554 -0.00225 0.00091 0.00028 0.01200 20 3PZ 0.00859 0.01013 -0.00230 -0.00037 0.00161 21 5 H 1S -0.06601 -0.04112 -0.04183 0.05138 -0.06482 22 2S -0.03295 -0.06123 -0.04402 0.05407 -0.84305 23 3PX -0.00501 -0.00237 -0.00132 0.00008 0.00982 24 3PY 0.00402 0.00233 -0.00061 -0.00149 -0.00657 25 3PZ 0.00796 0.00983 0.00148 -0.00166 0.00282 26 6 H 1S -0.06601 -0.04112 -0.02358 -0.06191 -0.06482 27 2S -0.03295 -0.06123 -0.02481 -0.06516 -0.84307 28 3PX 0.00556 0.00270 0.00105 0.00067 -0.01073 29 3PY 0.00318 0.00193 -0.00123 0.00113 -0.00495 30 3PZ 0.00797 0.00983 0.00088 0.00204 0.00281 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 -0.00034 -0.00108 -0.03037 0.37311 0.00054 34 2PY -0.00500 -0.01586 0.37228 0.03018 0.00797 35 2PZ -0.07390 -0.23440 -0.02505 -0.00376 0.11784 36 3S 0.15366 -0.13997 0.00000 0.00000 0.21155 37 3PX -0.00006 -0.00023 -0.01276 0.15676 0.00102 38 3PY -0.00086 -0.00337 0.15641 0.01268 0.01509 39 3PZ -0.01269 -0.04985 -0.01053 -0.00158 0.22316 40 4XX -0.00312 -0.01772 -0.01995 -0.00649 -0.00123 41 4YY -0.00306 -0.01749 0.02055 0.00658 -0.00125 42 4ZZ 0.01022 0.03141 -0.00059 -0.00009 -0.00567 43 4XY 0.00000 0.00002 0.00753 -0.02258 0.00000 44 4XZ 0.00007 0.00026 -0.00089 0.00752 -0.00002 45 4YZ 0.00104 0.00384 0.00430 0.00007 -0.00035 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 0.00180 0.00174 0.00583 -0.07164 -0.00073 49 2PY 0.02642 0.02566 -0.07148 -0.00580 -0.01084 50 2PZ 0.39025 0.37919 0.00481 0.00072 -0.16015 51 3S 0.05278 0.22895 0.00000 0.00000 1.77328 52 3PX 0.00113 0.00117 0.00189 -0.02324 -0.00137 53 3PY 0.01665 0.01728 -0.02319 -0.00188 -0.02035 54 3PZ 0.24594 0.25544 0.00156 0.00023 -0.30065 55 4XX -0.00144 0.00034 -0.00528 -0.00160 -0.04114 56 4YY -0.00142 0.00029 0.00708 0.00187 -0.04108 57 4ZZ 0.00289 -0.01049 -0.00181 -0.00027 -0.02859 58 4XY 0.00000 0.00000 0.00198 -0.00499 0.00000 59 4XZ 0.00002 -0.00006 -0.00140 0.01619 0.00007 60 4YZ 0.00034 -0.00085 0.01525 0.00116 0.00098 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 0.00317 -0.00657 -0.04527 -0.03223 0.09908 2 2S -0.01184 0.02455 -0.31433 -0.58604 1.80154 3 3PX 0.00195 0.00089 -0.00025 -0.01635 -0.00531 4 3PY 0.00013 -0.00066 -0.00299 0.00127 0.00047 5 3PZ 0.00154 -0.00319 0.01345 -0.00006 0.00016 6 2 H 1S -0.00728 0.00054 -0.04528 -0.06969 -0.07745 7 2S 0.02718 -0.00201 -0.31448 -1.26716 -1.40826 8 3PX 0.00042 0.00090 0.00359 -0.00549 0.00499 9 3PY -0.00021 -0.00193 0.00257 0.01155 -0.01038 10 3PZ -0.00357 0.00039 0.01306 -0.00087 0.00055 11 3 H 1S 0.00411 0.00603 -0.04528 0.10192 -0.02162 12 2S -0.01534 -0.02252 -0.31444 1.85316 -0.39324 13 3PX 0.00121 -0.00039 -0.00316 -0.00199 -0.00956 14 3PY 0.00147 -0.00099 0.00310 -0.00295 -0.01387 15 3PZ 0.00191 0.00304 0.01305 0.00038 0.00095 16 4 H 1S -0.06029 0.12498 0.04232 0.01683 -0.05174 17 2S -0.68294 1.41571 0.43320 0.03196 -0.09826 18 3PX -0.00716 -0.00389 -0.00014 0.00130 0.00059 19 3PY 0.00275 -0.00421 -0.00177 -0.00080 0.00209 20 3PZ 0.00234 -0.00486 0.00412 -0.00568 0.01747 21 5 H 1S -0.07809 -0.11470 0.04232 -0.05322 0.01129 22 2S -0.88458 -1.29931 0.43322 -0.10105 0.02143 23 3PX -0.00166 0.00578 -0.00167 0.00105 0.00060 24 3PY -0.00680 0.00193 0.00143 0.00092 0.00100 25 3PZ 0.00369 0.00458 0.00391 0.01805 -0.00392 26 6 H 1S 0.13838 -0.01028 0.04232 0.03639 0.04044 27 2S 1.56752 -0.11641 0.43322 0.06910 0.07678 28 3PX 0.00388 -0.00381 0.00187 0.00100 0.00019 29 3PY 0.00214 0.00722 0.00115 -0.00150 0.00025 30 3PZ -0.00588 -0.00005 0.00391 -0.01229 -0.01379 31 7 B 1S 0.00000 0.00000 0.03311 0.00000 0.00000 32 2S 0.00000 0.00000 -0.02363 0.00000 0.00000 33 2PX -0.03024 -0.01176 0.00165 -0.27974 -0.11597 34 2PY -0.01172 0.03017 0.02436 0.11579 -0.27907 35 2PZ 0.00093 -0.00199 0.36013 -0.00655 0.01939 36 3S -0.00001 -0.00001 -0.16980 0.00003 0.00001 37 3PX 0.13091 0.05092 0.00623 -1.74906 -0.72512 38 3PY 0.05076 -0.13062 0.09191 0.72403 -1.74488 39 3PZ -0.00404 0.00860 1.35964 -0.04094 0.12133 40 4XX 0.00240 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4ZZ -0.00037 0.00271 43 4XY 0.00000 0.00000 0.00114 44 4XZ 0.00000 0.00000 0.00000 0.00022 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00356 0.00000 0.00000 0.00004 48 2PX 0.00000 0.00000 -0.00001 0.00062 0.00000 49 2PY 0.00001 0.00007 0.00000 0.00000 0.00055 50 2PZ -0.00050 0.00730 0.00000 0.00000 0.00012 51 3S -0.00168 0.00840 0.00000 0.00000 0.00006 52 3PX 0.00000 0.00000 -0.00001 0.00078 0.00000 53 3PY -0.00001 0.00008 0.00000 0.00000 0.00071 54 3PZ -0.00327 0.00900 0.00000 0.00000 0.00007 55 4XX 0.00000 -0.00002 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 -0.00001 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00001 -0.00010 0.00000 60 4YZ -0.00001 0.00000 0.00000 0.00000 -0.00007 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 0.50052 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60260 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 0.13214 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20227 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00516 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 0.48855 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12978 54 3PZ 0.00000 0.00000 0.00000 0.25294 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00066 56 4YY -0.00519 0.00000 0.00000 0.00000 -0.00005 57 4ZZ -0.00763 0.00000 0.00000 0.00000 0.00011 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 0.00083 57 4ZZ 0.00006 0.00052 58 4XY 0.00000 0.00000 0.00040 59 4XZ 0.00000 0.00000 0.00000 0.00136 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00114 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58888 3 3PX 0.00109 4 3PY 0.00376 5 3PZ 0.00076 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00315 9 3PY 0.00148 10 3PZ 0.00098 11 3 H 1S 0.52246 12 2S 0.58888 13 3PX 0.00282 14 3PY 0.00180 15 3PZ 0.00098 16 4 H 1S 0.50803 17 2S 0.16573 18 3PX 0.00422 19 3PY 0.01350 20 3PZ 0.00625 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.01035 24 3PY 0.00687 25 3PZ 0.00675 26 6 H 1S 0.50803 27 2S 0.16573 28 3PX 0.01153 29 3PY 0.00569 30 3PZ 0.00674 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60102 35 2PZ 0.31661 36 3S 0.33515 37 3PX 0.25532 38 3PY 0.25436 39 3PZ 0.04370 40 4XX 0.01261 41 4YY 0.01294 42 4ZZ 0.00890 43 4XY 0.00908 44 4XZ 0.00333 45 4YZ 0.00261 46 8 N 1S 1.99170 47 2S 0.78805 48 2PX 0.80878 49 2PY 0.80930 50 2PZ 0.92251 51 3S 0.84749 52 3PX 0.43257 53 3PY 0.43321 54 3PZ 0.57223 55 4XX -0.01100 56 4YY -0.01018 57 4ZZ -0.01302 58 4XY 0.00386 59 4XZ 0.00888 60 4YZ 0.00723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766705 -0.020038 -0.020037 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766719 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020037 -0.020038 0.766711 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -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 0.417345 0.417341 0.417343 -0.017536 -0.017535 -0.017535 8 N -0.027546 -0.027546 -0.027546 0.338484 0.338484 0.338485 7 8 1 H 0.417345 -0.027546 2 H 0.417341 -0.027546 3 H 0.417343 -0.027546 4 H -0.017536 0.338484 5 H -0.017535 0.338484 6 H -0.017535 0.338485 7 B 3.582093 0.182853 8 N 0.182853 6.475916 Mulliken charges: 1 1 H -0.116951 2 H -0.116960 3 H -0.116956 4 H 0.302275 5 H 0.302274 6 H 0.302271 7 B 0.035631 8 N -0.591584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315236 8 N 0.315236 APT charges: 1 1 H -0.235401 2 H -0.235397 3 H -0.235389 4 H 0.180587 5 H 0.180593 6 H 0.180594 7 B 0.527718 8 N -0.363306 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178469 8 N 0.178469 Electronic spatial extent (au): = 117.9533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0255 Y= -0.3757 Z= -5.5524 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5775 ZZ= -16.1058 XY= -0.0002 XZ= -0.0024 YZ= -0.0359 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1753 ZZ= -0.3530 XY= -0.0002 XZ= -0.0024 YZ= -0.0359 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2599 YYY= -3.1773 ZZZ= -18.3780 XYY= -0.4078 XXY= 0.9968 XXZ= -8.1962 XZZ= -0.0108 YZZ= -0.1559 YYZ= -7.9574 XYZ= 0.0198 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3012 YYYY= -34.4223 ZZZZ= -106.3925 XXXY= -0.0341 XXXZ= -0.3479 YYYX= 0.0292 YYYZ= -1.6981 ZZZX= -0.1644 ZZZY= -2.4244 XXYY= -11.5885 XXZZ= -23.3638 YYZZ= -23.6260 XXYZ= -1.5701 YYXZ= 0.1255 ZZXY= -0.0214 N-N= 4.043498549457D+01 E-N=-2.729565412966D+02 KE= 8.236638631930D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956808 2 O -6.674654 10.799454 3 O -0.947389 1.854136 4 O -0.547839 1.347938 5 O -0.547839 1.347935 6 O -0.503767 1.216542 7 O -0.346819 1.213971 8 O -0.266991 0.723205 9 O -0.266990 0.723205 10 V 0.028115 1.063502 11 V 0.105802 1.056158 12 V 0.105803 1.056161 13 V 0.185679 1.078854 14 V 0.220632 0.666549 15 V 0.220633 0.666550 16 V 0.249557 1.207390 17 V 0.455002 1.389709 18 V 0.455003 1.389708 19 V 0.478557 1.641491 20 V 0.652939 1.724204 21 V 0.652940 1.724200 22 V 0.668619 2.060968 23 V 0.788716 2.228199 24 V 0.801330 2.818006 25 V 0.801332 2.818015 26 V 0.887371 2.302795 27 V 0.956545 2.076313 28 V 0.956546 2.076314 29 V 0.999420 2.325142 30 V 1.184979 2.115826 31 V 1.184981 2.115830 32 V 1.441477 2.589148 33 V 1.549008 2.505685 34 V 1.549008 2.505686 35 V 1.660682 2.851516 36 V 1.760702 2.729963 37 V 1.760703 2.729964 38 V 2.005152 2.906544 39 V 2.086577 2.772312 40 V 2.180917 3.442020 41 V 2.180921 3.442023 42 V 2.270284 3.109380 43 V 2.270285 3.109385 44 V 2.294350 3.614710 45 V 2.443093 3.301692 46 V 2.443095 3.301693 47 V 2.447989 3.174358 48 V 2.691517 3.490050 49 V 2.691519 3.490049 50 V 2.724470 3.721898 51 V 2.906415 3.974053 52 V 2.906417 3.974057 53 V 3.040189 4.391618 54 V 3.163382 5.630174 55 V 3.218765 4.592789 56 V 3.218767 4.592791 57 V 3.401665 5.212713 58 V 3.401672 5.212730 59 V 3.637071 7.738854 60 V 4.113344 9.217329 Total kinetic energy from orbitals= 8.236638631930D+01 Exact polarizability: 24.111 0.000 24.105 -0.006 -0.078 22.959 Approx polarizability: 31.244 -0.002 31.222 -0.022 -0.330 26.365 ******************************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: Ammonia Borane Frequency Analysis 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) 1.05826 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00002 2.33524 4 H 1 py Ryd( 2p) 0.00030 2.91960 5 H 1 pz Ryd( 2p) 0.00006 2.31671 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 2.79633 9 H 2 py Ryd( 2p) 0.00006 2.42758 10 H 2 pz Ryd( 2p) 0.00009 2.34765 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) 0.00020 2.72144 14 H 3 py Ryd( 2p) 0.00009 2.50200 15 H 3 pz Ryd( 2p) 0.00009 2.34811 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 2.30188 19 H 4 py Ryd( 2p) 0.00057 2.93947 20 H 4 pz Ryd( 2p) 0.00030 2.34618 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) 0.00045 2.71855 24 H 5 py Ryd( 2p) 0.00033 2.47770 25 H 5 pz Ryd( 2p) 0.00031 2.39130 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) 0.00050 2.79840 29 H 6 py Ryd( 2p) 0.00028 2.39850 30 H 6 pz Ryd( 2p) 0.00031 2.39066 31 B 7 S Cor( 1S) 1.99948 -6.58903 32 B 7 S Val( 2S) 0.85099 0.04279 33 B 7 S Ryd( 3S) 0.00019 0.80498 34 B 7 S Ryd( 4S) 0.00001 3.57322 35 B 7 px Val( 2p) 0.95391 0.11550 36 B 7 px Ryd( 3p) 0.00097 0.44952 37 B 7 py Val( 2p) 0.95142 0.11541 38 B 7 py Ryd( 3p) 0.00098 0.44968 39 B 7 pz Val( 2p) 0.40777 0.09584 40 B 7 pz Ryd( 3p) 0.00133 0.48315 41 B 7 dxy Ryd( 3d) 0.00090 1.96220 42 B 7 dxz Ryd( 3d) 0.00011 1.72624 43 B 7 dyz Ryd( 3d) 0.00008 1.68654 44 B 7 dx2y2 Ryd( 3d) 0.00095 2.00384 45 B 7 dz2 Ryd( 3d) 0.00141 1.93541 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 1.39021 49 N 8 S Ryd( 4S) 0.00000 3.83675 50 N 8 px Val( 2p) 1.44430 -0.27996 51 N 8 px Ryd( 3p) 0.00046 0.76248 52 N 8 py Val( 2p) 1.44513 -0.28006 53 N 8 py Ryd( 3p) 0.00048 0.76264 54 N 8 pz Val( 2p) 1.62627 -0.30108 55 N 8 pz Ryd( 3p) 0.00336 0.79979 56 N 8 dxy Ryd( 3d) 0.00022 2.34979 57 N 8 dxz Ryd( 3d) 0.00118 2.20126 58 N 8 dyz Ryd( 3d) 0.00102 2.12804 59 N 8 dx2y2 Ryd( 3d) 0.00036 2.42272 60 N 8 dz2 Ryd( 3d) 0.00005 2.29857 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05878 0.00000 1.05826 0.00052 1.05878 H 2 -0.05878 0.00000 1.05827 0.00052 1.05878 H 3 -0.05878 0.00000 1.05827 0.00052 1.05878 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 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 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) H 1 - B 7 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0013 -0.0166 -0.0069 ( 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 0.0650 -0.0005 0.8269 -0.0059 0.1703 0.0159 0.0040 0.0000 0.0004 -0.0252 -0.0160 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 0.0146 0.0064 -0.0085 ( 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 -0.7355 0.0064 -0.3351 0.0040 0.2526 0.0152 0.0194 -0.0051 -0.0025 0.0161 -0.0154 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 -0.0134 0.0086 -0.0085 ( 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 0.6736 -0.0057 -0.4461 0.0050 0.2536 0.0152 -0.0234 0.0047 -0.0034 0.0093 -0.0154 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 -0.0025 -0.0313 -0.0027 ( 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 0.0656 0.0012 0.8348 0.0148 0.2875 0.0035 -0.0020 -0.0015 -0.0186 0.0125 0.0043 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 -0.0257 0.0173 -0.0059 ( 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 0.6741 0.0121 -0.4382 -0.0079 0.3708 0.0050 0.0095 -0.0170 0.0111 -0.0049 0.0009 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 -0.0281 -0.0131 0.0059 ( 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 0.7350 0.0132 0.3271 0.0060 -0.3698 -0.0050 0.0076 -0.0185 -0.0083 0.0076 -0.0009 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 -0.0042 -0.0001 -0.0619 -0.0018 -0.9154 -0.0261 0.0000 0.0004 0.0059 -0.0002 0.0503 ( 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 0.0037 -0.0002 0.0542 -0.0029 0.8011 -0.0433 0.0000 0.0000 -0.0003 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 0.0021 0.0248 -0.1404 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 3) H 1 s( 0.09%)p99.99( 99.91%) 13. (0.00001) RY*( 4) H 1 s( 1.98%)p49.55( 98.02%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0316 -0.0241 -0.1370 15. (0.00001) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 16. (0.00001) RY*( 3) H 2 s( 0.06%)p99.99( 99.94%) 17. (0.00001) RY*( 4) H 2 s( 1.89%)p52.03( 98.11%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0277 -0.0288 -0.1369 19. (0.00001) RY*( 2) H 3 s( 0.09%)p99.99( 99.91%) 20. (0.00001) RY*( 3) H 3 s( 0.09%)p99.99( 99.91%) 21. (0.00001) RY*( 4) H 3 s( 1.89%)p52.05( 98.11%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0019 0.0214 -0.2963 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9969 -0.0785 0.0006 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0064 -0.0740 0.9520 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 0.0328 -0.0433 -0.2920 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5664 0.8221 -0.0582 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1098 0.1421 0.9378 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 -0.0388 -0.0377 -0.2921 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4305 0.9007 -0.0589 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1294 0.1232 0.9380 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 -0.0001 -0.0038 -0.0001 -0.0042 0.1068 -0.2515 0.0024 0.0279 0.0018 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 0.0035 0.0133 0.9592 -0.0009 -0.0649 -0.0303 0.0006 -0.2329 0.1396 0.0279 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0002 -0.0044 0.0032 -0.0652 0.0469 -0.9638 0.0001 0.0017 0.0251 -0.0008 0.2134 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( 1.40%)d70.59( 98.60%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.26%)d14.98( 93.74%) 41. (0.00000) RY*( 8) B 7 s( 0.01%)p 1.00( 5.61%)d16.82( 94.38%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 2.01%)d48.69( 97.99%) 43. (0.00000) RY*(10) B 7 s( 0.74%)p 6.89( 5.08%)d99.99( 94.19%) 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 -0.0002 -0.0028 -0.0024 -0.0414 -0.0349 -0.6119 -0.0001 -0.0012 -0.0178 0.0006 -0.1525 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 -0.0003 -0.0006 -0.0001 -0.0002 -0.1488 0.9859 -0.0136 -0.0438 -0.0064 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 0.0003 0.0006 0.0257 0.0559 -0.0017 -0.0037 0.0542 0.0081 0.9498 -0.2800 -0.1128 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( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.58%)d52.79( 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 0.0013 0.0166 0.0069 ( 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 -0.0650 0.0005 -0.8269 0.0059 -0.1703 -0.0159 -0.0040 0.0000 -0.0004 0.0252 0.0160 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 -0.0146 -0.0064 0.0085 ( 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 0.7355 -0.0064 0.3351 -0.0040 -0.2526 -0.0152 -0.0194 0.0051 0.0025 -0.0161 0.0154 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 0.0134 -0.0086 0.0085 ( 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 -0.6736 0.0057 0.4461 -0.0050 -0.2536 -0.0152 0.0234 -0.0047 0.0034 -0.0093 0.0154 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 -0.0025 -0.0313 -0.0027 ( 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 0.0656 0.0012 0.8348 0.0148 0.2875 0.0035 -0.0020 -0.0015 -0.0186 0.0125 0.0043 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 -0.0257 0.0173 -0.0059 ( 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 0.6741 0.0121 -0.4382 -0.0079 0.3708 0.0050 0.0095 -0.0170 0.0111 -0.0049 0.0009 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 -0.0281 -0.0131 0.0059 ( 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 0.7350 0.0132 0.3271 0.0060 -0.3698 -0.0050 0.0076 -0.0185 -0.0083 0.0076 -0.0009 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 -0.0042 -0.0001 -0.0619 -0.0018 -0.9154 -0.0261 0.0000 0.0004 0.0059 -0.0002 0.0503 ( 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 0.0037 -0.0002 0.0542 -0.0029 0.8011 -0.0433 0.0000 0.0000 -0.0003 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 7 100.7 265.5 -- -- -- 77.3 85.5 2.0 2. BD ( 1) H 2 - B 7 106.5 24.5 -- -- -- 71.5 204.4 2.0 3. BD ( 1) H 3 - B 7 106.5 146.4 -- -- -- 71.4 326.6 2.0 4. BD ( 1) H 4 - N 8 72.9 85.5 -- -- -- 108.9 265.5 1.7 5. BD ( 1) H 5 - N 8 67.0 326.9 -- -- -- 114.7 147.0 1.7 6. BD ( 1) H 6 - N 8 67.1 204.1 -- -- -- 114.6 24.0 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 2.33161 12. RY*( 3) H 1 0.00000 2.92463 13. RY*( 4) H 1 0.00001 2.28286 14. RY*( 1) H 2 0.00014 0.83237 15. RY*( 2) H 2 0.00001 2.79851 16. RY*( 3) H 2 0.00001 2.42804 17. RY*( 4) H 2 0.00001 2.31256 18. RY*( 1) H 3 0.00014 0.83238 19. RY*( 2) H 3 0.00001 2.72324 20. RY*( 3) H 3 0.00001 2.50285 21. RY*( 4) H 3 0.00001 2.31300 22. RY*( 1) H 4 0.00119 0.71999 23. RY*( 2) H 4 0.00022 2.29792 24. RY*( 3) H 4 0.00021 2.15137 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 0.71999 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15138 33. RY*( 4) H 6 0.00001 2.96011 34. RY*( 1) B 7 0.00100 0.54822 35. RY*( 2) B 7 0.00100 0.54822 36. RY*( 3) B 7 0.00067 0.60728 37. RY*( 4) B 7 0.00002 0.82440 38. RY*( 5) B 7 0.00000 3.51456 39. RY*( 6) B 7 0.00000 1.93568 40. RY*( 7) B 7 0.00000 1.64761 41. RY*( 8) B 7 0.00000 1.62660 42. RY*( 9) B 7 0.00000 1.95837 43. RY*( 10) B 7 0.00000 1.83310 44. RY*( 1) N 8 0.00048 1.25773 45. RY*( 2) N 8 0.00032 2.28893 46. RY*( 3) N 8 0.00032 2.28891 47. RY*( 4) N 8 0.00003 0.95480 48. RY*( 5) N 8 0.00000 3.82271 49. RY*( 6) N 8 0.00000 2.25277 50. RY*( 7) N 8 0.00000 0.76444 51. RY*( 8) N 8 0.00000 0.76455 52. RY*( 9) N 8 0.00000 2.25283 53. RY*( 10) N 8 0.00000 2.29928 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 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0013 -0.0011 -0.0011 14.4660 22.7381 41.6444 Low frequencies --- 266.6526 632.2253 639.1944 Diagonal vibrational polarizability: 2.5459725 2.5572239 5.0117748 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 -- 266.6517 632.2252 639.1944 Red. masses -- 1.0078 4.9977 1.0451 Frc consts -- 0.0422 1.1770 0.2516 IR Inten -- 0.0001 14.0182 3.5396 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.03 0.00 0.01 0.05 0.29 0.13 0.03 -0.27 2 1 0.16 -0.33 0.02 -0.03 0.00 0.29 0.09 0.09 0.45 3 1 0.21 0.30 -0.02 0.03 0.00 0.28 0.12 0.08 -0.20 4 1 -0.45 0.03 0.00 0.00 -0.02 -0.35 0.18 0.06 -0.35 5 1 0.25 0.37 -0.03 0.00 -0.03 -0.37 0.17 0.10 -0.25 6 1 0.19 -0.40 0.02 0.00 -0.03 -0.36 0.15 0.13 0.58 7 5 0.00 0.00 0.00 0.00 0.03 0.48 -0.03 -0.02 0.00 8 7 0.00 0.00 0.00 0.00 -0.02 -0.36 -0.04 -0.02 0.00 4 5 6 A A A Frequencies -- 640.4726 1069.2186 1069.6499 Red. masses -- 1.0453 1.3341 1.3350 Frc consts -- 0.2526 0.8986 0.9000 IR Inten -- 3.5387 40.4642 40.5874 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.07 -0.38 0.15 -0.01 -0.30 0.08 0.00 0.55 2 1 -0.08 0.13 -0.05 0.04 0.06 0.63 0.07 -0.15 -0.01 3 1 -0.04 0.14 0.41 0.10 0.08 -0.33 -0.02 -0.13 -0.53 4 1 -0.11 0.12 -0.49 -0.11 -0.01 0.21 -0.06 0.04 -0.40 5 1 -0.08 0.20 0.52 -0.09 -0.05 0.24 -0.01 0.11 0.38 6 1 -0.11 0.18 -0.07 -0.07 -0.06 -0.44 -0.05 0.12 0.00 7 5 0.02 -0.02 0.00 -0.12 -0.06 0.00 -0.06 0.12 -0.01 8 7 0.02 -0.04 0.00 0.10 0.04 0.00 0.04 -0.10 0.01 7 8 9 A A A Frequencies -- 1196.5706 1203.5597 1204.0725 Red. masses -- 1.1450 1.0608 1.0611 Frc consts -- 0.9659 0.9054 0.9064 IR Inten -- 108.7069 3.6206 3.5965 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.13 0.56 0.57 0.03 -0.17 0.49 -0.13 0.23 2 1 0.15 0.13 0.55 0.27 -0.66 -0.03 -0.21 0.15 -0.26 3 1 -0.15 0.12 0.53 -0.20 -0.02 0.30 0.39 0.63 0.03 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 0.00 0.00 0.00 0.02 7 5 0.00 -0.01 -0.11 -0.05 0.05 -0.01 -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 -- 1329.6771 1676.0368 1676.5919 Red. masses -- 1.1791 1.0555 1.0555 Frc consts -- 1.2283 1.7469 1.7482 IR Inten -- 113.6389 27.5361 27.5560 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 -0.02 -0.17 0.55 0.57 0.04 -0.19 0.48 -0.14 0.22 5 1 -0.17 0.16 0.52 -0.20 -0.01 0.28 0.39 0.62 0.01 6 1 0.19 0.13 0.52 0.26 -0.66 -0.05 -0.24 0.15 -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 -0.01 -0.11 -0.04 0.04 0.00 -0.04 -0.04 0.00 13 14 15 A A A Frequencies -- 2470.3701 2530.3005 2530.4299 Red. masses -- 1.0218 1.1177 1.1176 Frc consts -- 3.6741 4.2160 4.2162 IR Inten -- 67.2240 231.3867 231.3194 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.56 0.11 0.01 0.35 0.07 0.06 0.71 0.14 2 1 -0.50 -0.23 0.17 0.70 0.32 -0.24 0.05 0.01 -0.01 3 1 0.46 -0.30 0.17 0.35 -0.25 0.14 -0.54 0.35 -0.20 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 0.01 -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 -0.04 0.00 0.04 -0.10 0.01 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 -- 3462.4427 3579.2695 3579.3632 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2542 8.2433 8.2437 IR Inten -- 2.5086 27.9219 27.9244 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 0.04 0.56 0.14 0.05 0.70 0.21 -0.04 -0.33 -0.10 5 1 0.45 -0.30 0.20 -0.06 0.02 -0.02 0.63 -0.41 0.31 6 1 -0.49 -0.22 0.20 0.57 0.25 -0.25 0.38 0.19 -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 -- 24.56479 103.13219 103.13225 X 0.00459 0.00000 0.99999 Y 0.06751 0.99772 -0.00031 Z 0.99771 -0.06751 -0.00458 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46861 17.49930 17.49929 Zero-point vibrational energy 183962.3 (Joules/Mol) 43.96805 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.65 909.63 919.66 921.50 1538.37 (Kelvin) 1538.99 1721.60 1731.65 1732.39 1913.11 2411.44 2412.24 3554.31 3640.53 3640.72 4981.68 5149.76 5149.90 Zero-point correction= 0.070068 (Hartree/Particle) Thermal correction to Energy= 0.073906 Thermal correction to Enthalpy= 0.074851 Thermal correction to Gibbs Free Energy= 0.046572 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 12.003 59.517 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.599 6.041 3.087 Vibration 1 0.672 1.734 1.618 Q Log10(Q) Ln(Q) Total Bot 0.378683D-21 -21.421724 -49.325343 Total V=0 0.641269D+11 10.807040 24.884130 Vib (Bot) 0.961912D-32 -32.016865 -73.721556 Vib (Bot) 1 0.726002D+00 -0.139062 -0.320202 Vib (V=0) 0.162892D+01 0.211899 0.487917 Vib (V=0) 1 0.138152D+01 0.140357 0.323185 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 0.000031511 0.000110056 0.000000231 2 1 0.000036493 -0.000058447 -0.000097122 3 1 0.000043710 -0.000055127 0.000095479 4 1 -0.000046300 -0.000101764 -0.000000794 5 1 -0.000054161 0.000052332 -0.000086861 6 1 -0.000054862 0.000050263 0.000090327 7 5 -0.000006816 0.000009166 0.000002426 8 7 0.000050424 -0.000006478 -0.000003686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110056 RMS 0.000058984 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 0.01759 0.01766 0.04248 0.05834 Eigenvalues --- 0.05837 0.08908 0.08909 0.12359 0.14020 Eigenvalues --- 0.14028 0.19810 0.30426 0.50807 0.50813 Eigenvalues --- 0.61170 0.94692 0.94699 Angle between quadratic step and forces= 51.38 degrees. Linear search not attempted -- first point. TrRot= 0.000010 0.000005 0.000005 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34658 0.00003 0.00000 0.00046 0.00047 -2.34611 Y1 -2.21271 0.00011 0.00000 0.00050 0.00050 -2.21221 Z1 -0.02389 0.00000 0.00000 -0.00031 -0.00030 -0.02419 X2 -2.34656 0.00004 0.00000 0.00041 0.00042 -2.34615 Y2 1.08567 -0.00006 0.00000 -0.00059 -0.00058 1.08509 Z2 1.92820 -0.00010 0.00000 -0.00025 -0.00025 1.92796 X3 -2.34657 0.00004 0.00000 0.00063 0.00064 -2.34593 Y3 1.12705 -0.00006 0.00000 0.00000 0.00000 1.12705 Z3 -1.90432 0.00010 0.00000 0.00056 0.00057 -1.90375 X4 2.07263 -0.00005 0.00000 -0.00051 -0.00050 2.07213 Y4 1.79658 -0.00010 0.00000 -0.00017 -0.00016 1.79642 Z4 0.01939 0.00000 0.00000 -0.00043 -0.00043 0.01896 X5 2.07266 -0.00005 0.00000 -0.00054 -0.00053 2.07212 Y5 -0.91507 0.00005 0.00000 0.00045 0.00045 -0.91462 Z5 1.54618 -0.00009 0.00000 0.00005 0.00005 1.54622 X6 2.07265 -0.00005 0.00000 -0.00068 -0.00067 2.07198 Y6 -0.88149 0.00005 0.00000 -0.00025 -0.00025 -0.88173 Z6 -1.56557 0.00009 0.00000 0.00032 0.00032 -1.56525 X7 -1.77029 -0.00001 0.00000 0.00046 0.00047 -1.76982 Y7 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 Z7 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 X8 1.38189 0.00005 0.00000 -0.00030 -0.00029 1.38160 Y8 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 Z8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000673 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-1.744296D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-104|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JR1416|09 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Ammonia Borane Frequency Analysis||0,1|H,-1.241757,-1.170915,-0.01264 |H,-1.241748,0.574513,1.020362|H,-1.24175,0.596407,-1.007721|H,1.09678 9,0.950708,0.01026|H,1.096802,-0.484235,0.818201|H,1.0968,-0.466462,-0 .828463|B,-0.936799,-0.000001,0.|N,0.731265,-0.000001,0.||Version=EM64 W-G09RevD.01|State=1-A|HF=-83.2246895|RMSD=4.555e-009|RMSF=5.898e-005| ZeroPoint=0.0700675|Thermal=0.0739064|Dipole=2.1894902,0.0000004,-0.00 00053|DipoleDeriv=-0.1964551,0.0138536,0.000161,-0.0880356,-0.4051277, -0.0032793,-0.0009527,-0.0032759,-0.1046191,-0.196437,-0.0067908,-0.01 21184,0.0432012,-0.1769402,-0.1285136,0.0766831,-0.1285224,-0.332813,- 0.1964517,-0.0070785,0.0119123,0.0448199,-0.1825333,0.131756,-0.075746 4,0.1317472,-0.3271821,0.1660565,-0.0605466,-0.0006596,-0.0372597,0.17 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,0.00005872,0.00001799,0.71364081||-0.00003151,-0.00011006,-0.00000023 ,-0.00003649,0.00005845,0.00009712,-0.00004371,0.00005513,-0.00009548, 0.00004630,0.00010176,0.00000079,0.00005416,-0.00005233,0.00008686,0.0 0005486,-0.00005026,-0.00009033,0.00000682,-0.00000917,-0.00000243,-0. 00005042,0.00000648,0.00000369|||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 09 14:42:36 2018.