Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6452. 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 22-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ak8916\Desktop\College\Year 2\3rdyearlab\ak8916_nh3bh3 _freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------------- Ammonia Borane Summary Table ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00124 H -1.09679 -0.47646 -0.82276 H -1.0968 -0.47431 0.824 H 1.24175 -1.17099 0.00154 H 1.24175 0.58416 -1.01487 H 1.24175 0.58682 1.01333 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 -1.096802 0.950757 -0.001241 2 1 0 -1.096793 -0.476456 -0.822761 3 1 0 -1.096795 -0.474306 0.824001 4 1 0 1.241745 -1.170986 0.001536 5 1 0 1.241752 0.584161 -1.014869 6 1 0 1.241753 0.586821 1.013333 7 5 0 0.936801 0.000001 0.000000 8 7 0 -0.731267 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574995 2.574991 0.000000 5 H 2.575009 2.574996 3.157625 2.028206 0.000000 6 H 2.575005 3.157625 2.575004 2.028206 2.028204 7 B 2.244879 2.244872 2.244874 1.210043 1.210040 8 N 1.018604 1.018605 1.018605 2.294339 2.294342 6 7 8 6 H 0.000000 7 B 1.210040 0.000000 8 N 2.294343 1.668068 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 -0.074893 -1.024063 -1.025963 2 1 0 -0.792180 0.454756 -1.128072 3 1 0 0.850185 0.334489 -1.127921 4 1 0 0.091689 1.253485 1.154778 5 1 0 -1.047678 -0.419743 1.280367 6 1 0 0.975109 -0.567879 1.280558 7 5 0 0.004808 0.066855 0.934400 8 7 0 -0.003753 -0.052189 -0.729392 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684671 17.4992529 17.4992489 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 40.4349521721 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) = -83.2246892717 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 1.06D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.04D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.44D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.30D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 125 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 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 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 0.00022 0.00012 0.13830 -0.26785 -0.05784 2 2S -0.00040 0.00134 0.01201 -0.15110 -0.03263 3 3PX -0.00001 0.00001 0.00137 -0.00326 0.01172 4 3PY -0.00008 0.00015 0.01874 -0.00936 -0.00293 5 3PZ -0.00003 0.00022 0.00395 -0.00572 -0.00123 6 2 H 1S 0.00022 0.00012 0.13830 0.18402 -0.20305 7 2S -0.00040 0.00134 0.01201 0.10381 -0.11455 8 3PX -0.00007 0.00011 0.01530 0.01029 -0.00117 9 3PY 0.00004 -0.00006 -0.00997 0.00423 0.01028 10 3PZ -0.00003 0.00023 0.00593 0.00405 -0.00559 11 3 H 1S 0.00022 0.00012 0.13830 0.08384 0.26089 12 2S -0.00040 0.00134 0.01201 0.04730 0.14718 13 3PX 0.00007 -0.00012 -0.01659 -0.00761 -0.00636 14 3PY 0.00003 -0.00004 -0.00764 0.00931 -0.00677 15 3PZ -0.00003 0.00023 0.00593 0.00138 0.00676 16 4 H 1S 0.00004 -0.00063 0.00783 0.01973 0.00426 17 2S 0.00008 0.00507 0.00792 0.01891 0.00408 18 3PX 0.00000 -0.00002 -0.00010 -0.00023 0.00088 19 3PY -0.00001 -0.00030 -0.00139 -0.00046 -0.00017 20 3PZ 0.00002 -0.00007 -0.00073 -0.00055 -0.00012 21 5 H 1S 0.00004 -0.00063 0.00783 -0.00617 -0.01922 22 2S 0.00008 0.00507 0.00792 -0.00592 -0.01842 23 3PX 0.00001 0.00027 0.00120 -0.00050 -0.00026 24 3PY 0.00001 0.00012 0.00052 0.00073 -0.00039 25 3PZ 0.00002 -0.00010 -0.00088 0.00013 0.00060 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01355 0.01496 27 2S 0.00008 0.00507 0.00792 -0.01299 0.01433 28 3PX -0.00001 -0.00025 -0.00111 0.00063 0.00007 29 3PY 0.00001 0.00016 0.00069 0.00042 0.00066 30 3PZ 0.00002 -0.00010 -0.00088 0.00037 -0.00049 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 0.00000 33 2PX 0.00000 -0.00001 -0.00021 -0.00661 0.04695 34 2PY -0.00001 -0.00010 -0.00296 0.04683 0.00657 35 2PZ -0.00021 -0.00145 -0.04141 -0.00332 -0.00071 36 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 37 3PX 0.00000 0.00001 0.00005 0.00025 -0.00179 38 3PY 0.00002 0.00010 0.00067 -0.00178 -0.00025 39 3PZ 0.00024 0.00133 0.00931 0.00013 0.00003 40 4XX 0.00000 -0.00921 -0.00343 -0.00073 -0.00034 41 4YY 0.00000 -0.00921 -0.00334 -0.00016 0.00015 42 4ZZ 0.00046 -0.00924 0.01335 0.00089 0.00019 43 4XY 0.00000 0.00000 0.00001 0.00035 -0.00137 44 4XZ 0.00000 0.00000 0.00010 0.00100 -0.00715 45 4YZ 0.00004 0.00000 0.00139 -0.00722 -0.00102 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 -0.00033 -0.06893 0.49000 49 2PY -0.00006 -0.00003 -0.00456 0.48878 0.06858 50 2PZ -0.00085 -0.00036 -0.06378 -0.03461 -0.00743 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 0.00001 -0.00011 -0.03526 0.25063 53 3PY 0.00002 0.00012 -0.00149 0.25001 0.03508 54 3PZ 0.00033 0.00170 -0.02080 -0.01770 -0.00380 55 4XX -0.00828 -0.00020 -0.00880 0.01166 0.00419 56 4YY -0.00828 -0.00020 -0.00879 -0.01395 -0.00468 57 4ZZ -0.00847 -0.00058 -0.00782 0.00229 0.00049 58 4XY 0.00000 0.00000 0.00000 -0.00493 0.01201 59 4XZ 0.00000 0.00000 0.00001 0.00300 -0.02020 60 4YZ -0.00002 -0.00003 0.00008 -0.01809 -0.00238 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 -0.06601 -0.04112 0.06457 0.01483 -0.06482 2 2S -0.03295 -0.06123 0.06795 0.01561 -0.84306 3 3PX -0.00040 -0.00016 0.00045 -0.00166 0.00088 4 3PY -0.00551 -0.00221 0.00088 0.00033 0.01201 5 3PZ 0.00861 0.01013 -0.00227 -0.00052 0.00156 6 2 H 1S -0.06601 -0.04112 -0.04513 0.04850 -0.06482 7 2S -0.03296 -0.06123 -0.04749 0.05104 -0.84306 8 3PX -0.00502 -0.00238 -0.00132 0.00000 0.00986 9 3PY 0.00402 0.00236 -0.00051 -0.00154 -0.00650 10 3PZ 0.00795 0.00982 0.00159 -0.00155 0.00284 11 3 H 1S -0.06601 -0.04112 -0.01944 -0.06333 -0.06482 12 2S -0.03295 -0.06123 -0.02046 -0.06665 -0.84308 13 3PX 0.00555 0.00269 0.00101 0.00074 -0.01070 14 3PY 0.00324 0.00198 -0.00129 0.00106 -0.00500 15 3PZ 0.00795 0.00982 0.00075 0.00209 0.00283 16 4 H 1S 0.10019 -0.13724 0.26497 0.06086 0.01760 17 2S 0.07595 -0.14668 0.31003 0.07121 -0.10496 18 3PX -0.00055 0.00043 -0.00163 0.00517 -0.00010 19 3PY -0.00749 0.00591 -0.00567 -0.00171 -0.00133 20 3PZ -0.00242 -0.00108 -0.00442 -0.00102 0.00470 21 5 H 1S 0.10019 -0.13724 -0.07978 -0.25990 0.01760 22 2S 0.07595 -0.14668 -0.09335 -0.30410 -0.10497 23 3PX 0.00657 -0.00539 -0.00373 -0.00409 0.00152 24 3PY 0.00297 -0.00265 0.00405 -0.00341 0.00105 25 3PZ -0.00321 -0.00044 0.00119 0.00501 0.00452 26 6 H 1S 0.10019 -0.13724 -0.18519 0.19904 0.01760 27 2S 0.07595 -0.14668 -0.21668 0.23289 -0.10497 28 3PX -0.00607 0.00495 0.00539 -0.00133 -0.00136 29 3PY 0.00389 -0.00340 0.00138 0.00508 0.00126 30 3PZ -0.00321 -0.00044 0.00325 -0.00399 0.00452 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 -0.00038 -0.00121 -0.05699 0.36998 0.00061 34 2PY -0.00529 -0.01677 0.36906 0.05671 0.00843 35 2PZ -0.07388 -0.23434 -0.02611 -0.00596 0.11781 36 3S 0.15366 -0.13997 0.00000 0.00000 0.21156 37 3PX -0.00007 -0.00026 -0.02395 0.15544 0.00115 38 3PY -0.00091 -0.00356 0.15506 0.02383 0.01596 39 3PZ -0.01269 -0.04984 -0.01097 -0.00250 0.22310 40 4XX -0.00312 -0.01772 -0.01957 -0.00757 -0.00123 41 4YY -0.00305 -0.01747 0.02018 0.00771 -0.00125 42 4ZZ 0.01021 0.03138 -0.00061 -0.00014 -0.00567 43 4XY 0.00001 0.00002 0.00875 -0.02210 0.00000 44 4XZ 0.00008 0.00029 -0.00142 0.00754 -0.00003 45 4YZ 0.00110 0.00406 0.00418 0.00038 -0.00037 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 0.00201 0.00195 0.01094 -0.07104 -0.00082 49 2PY 0.02791 0.02712 -0.07087 -0.01089 -0.01145 50 2PZ 0.39014 0.37909 0.00501 0.00114 -0.16011 51 3S 0.05278 0.22895 0.00000 0.00000 1.77328 52 3PX 0.00127 0.00131 0.00355 -0.02305 -0.00154 53 3PY 0.01759 0.01827 -0.02299 -0.00353 -0.02150 54 3PZ 0.24588 0.25538 0.00163 0.00037 -0.30056 55 4XX -0.00144 0.00034 -0.00518 -0.00187 -0.04114 56 4YY -0.00141 0.00028 0.00707 0.00230 -0.04107 57 4ZZ 0.00289 -0.01049 -0.00188 -0.00043 -0.02860 58 4XY 0.00000 0.00000 0.00223 -0.00481 0.00001 59 4XZ 0.00003 -0.00006 -0.00255 0.01607 0.00007 60 4YZ 0.00036 -0.00089 0.01508 0.00224 0.00104 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 -0.02134 0.13711 0.04232 0.05121 0.01837 2 2S -0.24172 1.55314 0.43321 0.09725 0.03489 3 3PX -0.00799 -0.00161 -0.00013 0.00032 -0.00139 4 3PY 0.00136 -0.00486 -0.00176 -0.00220 -0.00068 5 3PZ 0.00083 -0.00531 0.00413 -0.01728 -0.00620 6 2 H 1S -0.10807 -0.08704 0.04232 -0.04151 0.03517 7 2S -1.22421 -0.98589 0.43321 -0.07883 0.06678 8 3PX 0.00013 0.00599 -0.00168 0.00018 -0.00120 9 3PY -0.00593 0.00388 0.00144 -0.00018 -0.00139 10 3PZ 0.00489 0.00329 0.00391 0.01415 -0.01187 11 3 H 1S 0.12941 -0.05008 0.04232 -0.00970 -0.05353 12 2S 1.46591 -0.56724 0.43321 -0.01840 -0.10165 13 3PX 0.00257 -0.00481 0.00187 0.00047 -0.00090 14 3PY 0.00414 0.00626 0.00118 -0.00110 0.00110 15 3PZ -0.00565 0.00164 0.00391 0.00338 0.01815 16 4 H 1S 0.00112 -0.00721 -0.04528 -0.09807 -0.03518 17 2S -0.00419 0.02693 -0.31435 -1.78322 -0.63961 18 3PX 0.00213 0.00028 -0.00022 -0.00581 0.01619 19 3PY -0.00005 -0.00068 -0.00294 0.00038 -0.00120 20 3PZ 0.00054 -0.00350 0.01346 -0.00016 -0.00005 21 5 H 1S -0.00680 0.00263 -0.04528 0.01857 0.10252 22 2S 0.02542 -0.00984 -0.31445 0.33765 1.86411 23 3PX 0.00067 0.00075 0.00359 -0.00740 0.00130 24 3PY -0.00077 -0.00178 0.00264 0.01524 -0.00277 25 3PZ -0.00330 0.00142 0.01304 -0.00102 0.00036 26 6 H 1S 0.00568 0.00458 -0.04528 0.07950 -0.06734 27 2S -0.02123 -0.01709 -0.31442 1.44550 -1.22448 28 3PX 0.00104 -0.00072 -0.00317 0.00629 0.00737 29 3PY 0.00113 -0.00137 0.00313 0.00919 0.01086 30 3PZ 0.00271 0.00235 0.01304 -0.00056 -0.00093 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 -0.03234 -0.00264 0.00185 -0.08120 0.29174 34 2PY -0.00262 0.03226 0.02576 0.29102 0.08089 35 2PZ 0.00036 -0.00230 0.36004 -0.02039 -0.00728 36 3S -0.00001 0.00001 -0.16980 0.00004 -0.00004 37 3PX 0.14000 0.01143 0.00698 -0.50772 1.82407 38 3PY 0.01135 -0.13964 0.09720 1.81963 0.50576 39 3PZ -0.00153 0.00993 1.35926 -0.12757 -0.04555 40 4XX 0.00128 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0.00000 0.00000 0.00136 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16572 3 3PX 0.00421 4 3PY 0.01353 5 3PZ 0.00623 6 2 H 1S 0.50803 7 2S 0.16572 8 3PX 0.01040 9 3PY 0.00682 10 3PZ 0.00676 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.01149 14 3PY 0.00572 15 3PZ 0.00676 16 4 H 1S 0.52246 17 2S 0.58888 18 3PX 0.00109 19 3PY 0.00377 20 3PZ 0.00075 21 5 H 1S 0.52246 22 2S 0.58889 23 3PX 0.00314 24 3PY 0.00148 25 3PZ 0.00099 26 6 H 1S 0.52246 27 2S 0.58888 28 3PX 0.00284 29 3PY 0.00178 30 3PZ 0.00099 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60086 35 2PZ 0.31676 36 3S 0.33515 37 3PX 0.25532 38 3PY 0.25425 39 3PZ 0.04381 40 4XX 0.01261 41 4YY 0.01295 42 4ZZ 0.00889 43 4XY 0.00904 44 4XZ 0.00336 45 4YZ 0.00262 46 8 N 1S 1.99170 47 2S 0.78805 48 2PX 0.80878 49 2PY 0.80936 50 2PZ 0.92245 51 3S 0.84749 52 3PX 0.43257 53 3PY 0.43328 54 3PZ 0.57215 55 4XX -0.01100 56 4YY -0.01013 57 4ZZ -0.01302 58 4XY 0.00381 59 4XZ 0.00892 60 4YZ 0.00717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021358 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418970 -0.021358 -0.001439 -0.001439 0.003400 3 H -0.021358 -0.021358 0.418972 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766708 -0.020038 -0.020037 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766718 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020037 -0.020038 0.766711 7 B -0.017535 -0.017535 -0.017535 0.417344 0.417341 0.417344 8 N 0.338484 0.338485 0.338485 -0.027546 -0.027546 -0.027546 7 8 1 H -0.017535 0.338484 2 H -0.017535 0.338485 3 H -0.017535 0.338485 4 H 0.417344 -0.027546 5 H 0.417341 -0.027546 6 H 0.417344 -0.027546 7 B 3.582092 0.182851 8 N 0.182851 6.475919 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302271 4 H -0.116953 5 H -0.116960 6 H -0.116956 7 B 0.035634 8 N -0.591585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315235 8 N 0.315235 APT charges: 1 1 H 0.180587 2 H 0.180594 3 H 0.180595 4 H -0.235399 5 H -0.235397 6 H -0.235390 7 B 0.527717 8 N -0.363307 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): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0286 Y= -0.3972 Z= -5.5508 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5778 ZZ= -16.1055 XY= -0.0002 XZ= -0.0027 YZ= -0.0379 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1750 ZZ= -0.3527 XY= -0.0002 XZ= -0.0027 YZ= -0.0379 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2206 YYY= -3.2755 ZZZ= -18.3761 XYY= -0.3863 XXY= 0.9711 XXZ= -8.2004 XZZ= -0.0119 YZZ= -0.1656 YYZ= -7.9457 XYZ= 0.0189 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3017 YYYY= -34.4489 ZZZZ= -106.3538 XXXY= -0.0372 XXXZ= -0.3545 YYYX= 0.0270 YYYZ= -1.8362 ZZZX= -0.1841 ZZZY= -2.5615 XXYY= -11.6012 XXZZ= -23.3511 YYZZ= -23.6320 XXYZ= -1.6185 YYXZ= 0.1061 ZZXY= -0.0208 N-N= 4.043495217211D+01 E-N=-2.729564757375D+02 KE= 8.236638387224D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413430 21.956808 2 O -6.674654 10.799454 3 O -0.947388 1.854136 4 O -0.547839 1.347936 5 O -0.547839 1.347936 6 O -0.503766 1.216537 7 O -0.346818 1.213975 8 O -0.266991 0.723204 9 O -0.266991 0.723205 10 V 0.028115 1.063502 11 V 0.105802 1.056157 12 V 0.105803 1.056160 13 V 0.185678 1.078858 14 V 0.220632 0.666547 15 V 0.220633 0.666552 16 V 0.249556 1.207389 17 V 0.455002 1.389707 18 V 0.455003 1.389707 19 V 0.478556 1.641487 20 V 0.652939 1.724204 21 V 0.652940 1.724200 22 V 0.668619 2.060974 23 V 0.788715 2.228191 24 V 0.801331 2.818013 25 V 0.801332 2.818009 26 V 0.887372 2.302796 27 V 0.956546 2.076316 28 V 0.956546 2.076314 29 V 0.999419 2.325138 30 V 1.184979 2.115826 31 V 1.184980 2.115828 32 V 1.441477 2.589152 33 V 1.549008 2.505685 34 V 1.549009 2.505685 35 V 1.660681 2.851511 36 V 1.760699 2.729961 37 V 1.760701 2.729963 38 V 2.005152 2.906543 39 V 2.086577 2.772312 40 V 2.180917 3.442018 41 V 2.180919 3.442019 42 V 2.270286 3.109386 43 V 2.270287 3.109384 44 V 2.294349 3.614707 45 V 2.443094 3.301693 46 V 2.443095 3.301695 47 V 2.447985 3.174354 48 V 2.691516 3.490047 49 V 2.691517 3.490048 50 V 2.724466 3.721892 51 V 2.906416 3.974054 52 V 2.906418 3.974055 53 V 3.040189 4.391617 54 V 3.163384 5.630176 55 V 3.218764 4.592786 56 V 3.218767 4.592796 57 V 3.401666 5.212724 58 V 3.401669 5.212717 59 V 3.637071 7.738851 60 V 4.113344 9.217326 Total kinetic energy from orbitals= 8.236638387224D+01 Exact polarizability: 24.111 0.000 24.104 -0.006 -0.083 22.960 Approx polarizability: 31.244 -0.002 31.219 -0.025 -0.349 26.367 ******************************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 Summary Table Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55198 3 H 1 px Ryd( 2p) 0.00022 2.30137 4 H 1 py Ryd( 2p) 0.00057 2.94149 5 H 1 pz Ryd( 2p) 0.00030 2.34469 6 H 2 S Val( 1S) 0.56150 0.09976 7 H 2 S Ryd( 2S) 0.00110 0.55199 8 H 2 px Ryd( 2p) 0.00046 2.72197 9 H 2 py Ryd( 2p) 0.00032 2.47362 10 H 2 pz Ryd( 2p) 0.00031 2.39195 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55198 13 H 3 px Ryd( 2p) 0.00050 2.79548 14 H 3 py Ryd( 2p) 0.00028 2.40020 15 H 3 pz Ryd( 2p) 0.00031 2.39187 16 H 4 S Val( 1S) 1.05827 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00002 2.33476 19 H 4 py Ryd( 2p) 0.00030 2.92104 20 H 4 pz Ryd( 2p) 0.00006 2.31575 21 H 5 S Val( 1S) 1.05827 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00023 2.79367 24 H 5 py Ryd( 2p) 0.00006 2.42932 25 H 5 pz Ryd( 2p) 0.00009 2.34856 26 H 6 S Val( 1S) 1.05827 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00020 2.72457 29 H 6 py Ryd( 2p) 0.00009 2.49837 30 H 6 pz Ryd( 2p) 0.00009 2.34862 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 0.80499 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) 0.95113 0.11540 38 B 7 py Ryd( 3p) 0.00098 0.44969 39 B 7 pz Val( 2p) 0.40807 0.09585 40 B 7 pz Ryd( 3p) 0.00133 0.48313 41 B 7 dxy Ryd( 3d) 0.00090 1.96077 42 B 7 dxz Ryd( 3d) 0.00011 1.72770 43 B 7 dyz Ryd( 3d) 0.00008 1.68579 44 B 7 dx2y2 Ryd( 3d) 0.00095 2.00497 45 B 7 dz2 Ryd( 3d) 0.00141 1.93500 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) 1.44522 -0.28007 53 N 8 py Ryd( 3p) 0.00048 0.76267 54 N 8 pz Val( 2p) 1.62617 -0.30107 55 N 8 pz Ryd( 3p) 0.00335 0.79977 56 N 8 dxy Ryd( 3d) 0.00022 2.34744 57 N 8 dxz Ryd( 3d) 0.00119 2.20366 58 N 8 dyz Ryd( 3d) 0.00102 2.12616 59 N 8 dx2y2 Ryd( 3d) 0.00037 2.42481 60 N 8 dz2 Ryd( 3d) 0.00006 2.29830 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43631 0.00000 0.56150 0.00219 0.56369 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05878 0.00000 1.05827 0.00052 1.05878 H 5 -0.05878 0.00000 1.05827 0.00052 1.05878 H 6 -0.05878 0.00000 1.05827 0.00052 1.05878 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( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95499 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. (1.99648) BD ( 1) H 1 - N 8 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0023 -0.0314 -0.0026 ( 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 0.0612 0.0011 0.8363 0.0148 0.2842 0.0035 -0.0019 -0.0014 -0.0185 0.0126 0.0044 2. (1.99648) BD ( 1) H 2 - N 8 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0258 0.0171 -0.0060 ( 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 0.6769 0.0121 -0.4330 -0.0079 0.3719 0.0051 0.0094 -0.0171 0.0110 -0.0051 0.0008 3. (1.99648) BD ( 1) H 3 - N 8 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0280 -0.0132 0.0060 ( 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 0.7328 0.0131 0.3298 0.0060 -0.3717 -0.0051 0.0076 -0.0185 -0.0083 0.0076 -0.0008 4. (1.99085) BD ( 1) H 4 - B 7 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0012 -0.0167 -0.0068 ( 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 0.0606 -0.0004 0.8279 -0.0058 0.1670 0.0159 0.0037 0.0000 0.0002 -0.0252 -0.0160 5. (1.99085) BD ( 1) H 5 - B 7 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0145 0.0065 -0.0086 ( 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 -0.7334 0.0064 -0.3381 0.0041 0.2546 0.0152 0.0195 -0.0052 -0.0026 0.0159 -0.0154 6. (1.99085) BD ( 1) H 6 - B 7 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0134 0.0085 -0.0086 ( 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 0.6763 -0.0057 -0.4414 0.0050 0.2547 0.0152 -0.0233 0.0048 -0.0034 0.0096 -0.0154 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 -0.0047 -0.0001 -0.0655 -0.0019 -0.9152 -0.0260 0.0000 0.0004 0.0062 -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 0.0041 -0.0002 0.0573 -0.0031 0.8009 -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. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0015 0.0203 -0.2963 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9973 -0.0730 0.0000 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0051 -0.0704 0.9523 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0328 -0.0443 -0.2919 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5618 0.8250 -0.0619 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1097 0.1451 0.9374 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0389 -0.0390 -0.2919 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4356 0.8980 -0.0620 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1295 0.1275 0.9374 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0018 0.0243 -0.1405 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*( 3) H 4 s( 0.09%)p99.99( 99.91%) 25. (0.00001) RY*( 4) H 4 s( 1.98%)p49.48( 98.02%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0316 -0.0248 -0.1368 27. (0.00001) RY*( 2) H 5 s( 0.12%)p99.99( 99.88%) 28. (0.00001) RY*( 3) H 5 s( 0.06%)p99.99( 99.94%) 29. (0.00001) RY*( 4) H 5 s( 1.88%)p52.11( 98.12%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0277 -0.0291 -0.1369 31. (0.00001) RY*( 2) H 6 s( 0.09%)p99.99( 99.91%) 32. (0.00001) RY*( 3) H 6 s( 0.09%)p99.99( 99.91%) 33. (0.00001) RY*( 4) H 6 s( 1.88%)p52.11( 98.12%) 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 -0.0036 -0.0001 -0.0047 0.1063 -0.2520 0.0023 0.0258 0.0020 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 0.0033 0.0133 0.9590 -0.0010 -0.0686 -0.0284 0.0006 -0.2322 0.1410 0.0295 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 0.0002 -0.0050 0.0034 -0.0689 0.0469 -0.9636 0.0001 0.0019 0.0265 -0.0009 0.2132 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( 1.37%)d71.74( 98.63%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.28%)d14.92( 93.72%) 41. (0.00000) RY*( 8) B 7 s( 0.01%)p 1.00( 5.58%)d16.90( 94.41%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 2.04%)d48.06( 97.96%) 43. (0.00000) RY*(10) B 7 s( 0.74%)p 6.90( 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 -0.0032 -0.0025 -0.0437 -0.0349 -0.6117 -0.0001 -0.0014 -0.0189 0.0007 -0.1523 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 0.0257 0.0560 -0.0003 -0.0006 -0.0001 -0.0003 -0.1457 0.9865 -0.0128 -0.0398 -0.0073 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0006 0.0257 0.0558 -0.0018 -0.0040 0.0513 0.0075 0.9479 -0.2844 -0.1191 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( 99.69%)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%)d52.80( 97.57%) 54. (0.00812) BD*( 1) H 1 - N 8 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0023 -0.0314 -0.0026 ( 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 0.0612 0.0011 0.8363 0.0148 0.2842 0.0035 -0.0019 -0.0014 -0.0185 0.0126 0.0044 55. (0.00812) BD*( 1) H 2 - N 8 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0258 0.0171 -0.0060 ( 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 0.6769 0.0121 -0.4330 -0.0079 0.3719 0.0051 0.0094 -0.0171 0.0110 -0.0051 0.0008 56. (0.00812) BD*( 1) H 3 - N 8 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0280 -0.0132 0.0060 ( 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 0.7328 0.0131 0.3298 0.0060 -0.3717 -0.0051 0.0076 -0.0185 -0.0083 0.0076 -0.0008 57. (0.00206) BD*( 1) H 4 - B 7 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0012 0.0167 0.0068 ( 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 -0.0606 0.0004 -0.8279 0.0058 -0.1670 -0.0159 -0.0037 0.0000 -0.0002 0.0252 0.0160 58. (0.00206) BD*( 1) H 5 - B 7 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0145 -0.0065 0.0086 ( 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 0.7334 -0.0064 0.3381 -0.0041 -0.2546 -0.0152 -0.0195 0.0052 0.0026 -0.0159 0.0154 59. (0.00206) BD*( 1) H 6 - B 7 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0134 -0.0085 0.0086 ( 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 -0.6763 0.0057 0.4414 -0.0050 -0.2547 -0.0152 0.0233 -0.0048 0.0034 -0.0096 0.0154 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 -0.0047 -0.0001 -0.0655 -0.0019 -0.9152 -0.0260 0.0000 0.0004 0.0062 -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 0.0041 -0.0002 0.0573 -0.0031 0.8009 -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 - N 8 73.1 85.8 -- -- -- 108.6 265.8 1.7 2. BD ( 1) H 2 - N 8 67.0 327.3 -- -- -- 114.7 147.4 1.7 3. BD ( 1) H 3 - N 8 67.0 204.4 -- -- -- 114.7 24.2 1.7 4. BD ( 1) H 4 - B 7 100.5 265.8 -- -- -- 77.5 85.8 2.0 5. BD ( 1) H 5 - B 7 106.6 24.8 -- -- -- 71.4 204.7 2.0 6. BD ( 1) H 6 - B 7 106.6 146.8 -- -- -- 71.4 326.9 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 8 / 35. RY*( 2) B 7 0.52 1.22 0.023 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 7 / 54. BD*( 1) H 1 - N 8 2.15 0.76 0.036 4. BD ( 1) H 4 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 7 / 56. BD*( 1) H 3 - N 8 2.15 0.76 0.036 5. BD ( 1) H 5 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 2.15 0.76 0.036 6. BD ( 1) H 6 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 8 1.99648 -0.67477 60(g),35(v) 2. BD ( 1) H 2 - N 8 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 8 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 7 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 7 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 7 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(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 0.00119 0.71998 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15138 13. RY*( 4) H 1 0.00001 2.96012 14. RY*( 1) H 2 0.00119 0.72000 15. RY*( 2) H 2 0.00022 2.29792 16. RY*( 3) H 2 0.00021 2.15136 17. RY*( 4) H 2 0.00001 2.96011 18. RY*( 1) H 3 0.00119 0.72000 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15136 21. RY*( 4) H 3 0.00001 2.96011 22. RY*( 1) H 4 0.00014 0.83238 23. RY*( 2) H 4 0.00001 2.33161 24. RY*( 3) H 4 0.00000 2.92552 25. RY*( 4) H 4 0.00001 2.28196 26. RY*( 1) H 5 0.00014 0.83237 27. RY*( 2) H 5 0.00001 2.79586 28. RY*( 3) H 5 0.00001 2.42979 29. RY*( 4) H 5 0.00001 2.31345 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.72639 32. RY*( 3) H 6 0.00001 2.49920 33. RY*( 4) H 6 0.00001 2.31350 34. RY*( 1) B 7 0.00100 0.54823 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 1.93466 40. RY*( 7) B 7 0.00000 1.64864 41. RY*( 8) B 7 0.00000 1.62613 42. RY*( 9) B 7 0.00000 1.95914 43. RY*( 10) B 7 0.00000 1.83278 44. RY*( 1) N 8 0.00048 1.25772 45. RY*( 2) N 8 0.00032 2.28891 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 3.82271 49. RY*( 6) N 8 0.00000 2.25279 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 2.25284 53. RY*( 10) N 8 0.00000 2.29926 54. BD*( 1) H 1 - N 8 0.00812 0.41800 55. BD*( 1) H 2 - N 8 0.00812 0.41800 56. BD*( 1) H 3 - N 8 0.00812 0.41800 57. BD*( 1) H 4 - B 7 0.00206 0.48687 58. BD*( 1) H 5 - B 7 0.00206 0.48687 59. BD*( 1) H 6 - B 7 0.00206 0.48687 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 --- -0.0008 -0.0005 0.0007 13.3858 21.9013 41.2449 Low frequencies --- 266.6364 632.2043 639.1458 Diagonal vibrational polarizability: 2.5459674 2.5586748 5.0113121 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 -- 266.6354 632.2041 639.1458 Red. masses -- 1.0078 4.9983 1.0451 Frc consts -- 0.0422 1.1770 0.2516 IR Inten -- 0.0001 14.0239 3.5396 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 -0.03 0.00 0.00 -0.03 -0.35 0.17 0.07 -0.37 2 1 -0.25 -0.37 0.03 0.00 -0.03 -0.37 0.16 0.11 -0.23 3 1 -0.20 0.40 -0.03 0.00 -0.03 -0.36 0.15 0.14 0.57 4 1 0.36 -0.03 0.00 0.01 0.05 0.29 0.12 0.04 -0.29 5 1 -0.16 0.33 -0.02 -0.03 0.00 0.29 0.09 0.10 0.45 6 1 -0.20 -0.30 0.02 0.03 0.00 0.28 0.11 0.08 -0.18 7 5 0.00 0.00 0.00 0.00 0.03 0.48 -0.02 -0.02 0.00 8 7 0.00 0.00 0.00 0.00 -0.02 -0.36 -0.04 -0.03 0.00 4 5 6 A A A Frequencies -- 640.3467 1069.1968 1069.5967 Red. masses -- 1.0453 1.3340 1.3350 Frc consts -- 0.2525 0.8985 0.8999 IR Inten -- 3.5369 40.4604 40.5823 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.11 -0.47 -0.11 -0.01 0.23 0.06 -0.04 0.38 2 1 -0.09 0.19 0.53 -0.09 -0.06 0.22 0.01 -0.11 -0.39 3 1 -0.11 0.17 -0.10 -0.06 -0.07 -0.44 0.06 -0.11 0.02 4 1 -0.09 0.07 -0.36 0.14 -0.01 -0.33 -0.09 0.00 -0.54 5 1 -0.08 0.13 -0.07 0.04 0.07 0.63 -0.07 0.15 -0.03 6 1 -0.05 0.13 0.42 0.10 0.09 -0.31 0.02 0.12 0.55 7 5 0.02 -0.02 0.00 -0.12 -0.06 0.00 0.06 -0.12 0.01 8 7 0.03 -0.04 0.00 0.09 0.05 0.00 -0.05 0.09 -0.01 7 8 9 A A A Frequencies -- 1196.5026 1203.5422 1204.0400 Red. masses -- 1.1450 1.0609 1.0611 Frc consts -- 0.9658 0.9054 0.9064 IR Inten -- 108.7230 3.6481 3.5740 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.00 3 1 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.02 4 1 -0.05 -0.13 0.56 0.56 0.03 -0.17 0.49 -0.12 0.23 5 1 0.15 0.14 0.54 0.28 -0.66 -0.02 -0.21 0.14 -0.26 6 1 -0.14 0.12 0.53 -0.20 -0.03 0.30 0.39 0.63 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 -- 1329.6012 1676.0281 1676.5898 Red. masses -- 1.1791 1.0555 1.0555 Frc consts -- 1.2282 1.7469 1.7482 IR Inten -- 113.6226 27.5372 27.5571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.17 0.55 0.57 0.04 -0.19 0.48 -0.13 0.23 2 1 -0.17 0.16 0.52 -0.20 -0.01 0.28 0.39 0.63 0.01 3 1 0.19 0.13 0.52 0.26 -0.66 -0.05 -0.24 0.15 -0.28 4 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 5 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 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 -- 2470.3572 2530.3033 2530.4103 Red. masses -- 1.0218 1.1177 1.1176 Frc consts -- 3.6740 4.2160 4.2162 IR Inten -- 67.2204 231.3906 231.3155 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 3 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.04 0.56 0.11 0.02 0.42 0.08 -0.06 -0.67 -0.13 5 1 -0.50 -0.23 0.17 0.70 0.32 -0.24 0.02 0.03 -0.01 6 1 0.46 -0.30 0.17 0.30 -0.21 0.11 0.58 -0.37 0.21 7 5 0.00 0.00 -0.04 -0.09 -0.05 0.00 -0.05 0.09 -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 -- 3462.4376 3579.2758 3579.3536 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2541 8.2433 8.2436 IR Inten -- 2.5084 27.9217 27.9255 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.56 0.14 0.04 0.64 0.19 -0.05 -0.44 -0.13 2 1 0.45 -0.29 0.20 0.04 -0.04 0.02 0.63 -0.41 0.31 3 1 -0.49 -0.23 0.20 0.62 0.27 -0.28 0.29 0.15 -0.14 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 -0.05 -0.06 0.00 -0.06 0.05 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 -- 24.56484 103.13247 103.13250 X 0.00513 0.00000 0.99999 Y 0.07137 0.99745 -0.00037 Z 0.99744 -0.07137 -0.00512 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46847 17.49925 17.49925 Zero-point vibrational energy 183959.1 (Joules/Mol) 43.96729 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.63 909.60 919.59 921.31 1538.33 (Kelvin) 1538.91 1721.50 1731.63 1732.34 1913.00 2411.43 2412.24 3554.29 3640.54 3640.69 4981.67 5149.77 5149.89 Zero-point correction= 0.070066 (Hartree/Particle) Thermal correction to Energy= 0.073905 Thermal correction to Enthalpy= 0.074849 Thermal correction to Gibbs Free Energy= 0.046571 Sum of electronic and zero-point Energies= -83.154623 Sum of electronic and thermal Energies= -83.150784 Sum of electronic and thermal Enthalpies= -83.149840 Sum of electronic and thermal Free Energies= -83.178118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.376 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 6.042 3.088 Vibration 1 0.672 1.734 1.618 Q Log10(Q) Ln(Q) Total Bot 0.379199D-21 -21.421133 -49.323982 Total V=0 0.641322D+11 10.807076 24.884213 Vib (Bot) 0.963218D-32 -32.016275 -73.720198 Vib (Bot) 1 0.726052D+00 -0.139032 -0.320133 Vib (V=0) 0.162905D+01 0.211934 0.487996 Vib (V=0) 1 0.138156D+01 0.140370 0.323215 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000045067 -0.000099744 -0.000000457 2 1 0.000054724 0.000051650 0.000089167 3 1 0.000055021 0.000051684 -0.000090665 4 1 -0.000030501 0.000110957 0.000000919 5 1 -0.000036588 -0.000059230 0.000096507 6 1 -0.000043934 -0.000053623 -0.000096298 7 5 0.000006091 0.000007853 -0.000001722 8 7 -0.000049881 -0.000009547 0.000002549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110957 RMS 0.000059048 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 0.01765 0.04248 0.05834 Eigenvalues --- 0.05837 0.08908 0.08909 0.12358 0.14020 Eigenvalues --- 0.14028 0.19808 0.30424 0.50807 0.50813 Eigenvalues --- 0.61168 0.94693 0.94698 Angle between quadratic step and forces= 50.25 degrees. Linear search not attempted -- first point. TrRot= -0.000010 0.000003 -0.000004 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07266 0.00005 0.00000 0.00052 0.00051 -2.07214 Y1 1.79667 -0.00010 0.00000 -0.00016 -0.00016 1.79651 Z1 -0.00235 0.00000 0.00000 0.00038 0.00038 -0.00196 X2 -2.07264 0.00005 0.00000 0.00054 0.00053 -2.07211 Y2 -0.90037 0.00005 0.00000 0.00041 0.00042 -0.89995 Z2 -1.55479 0.00009 0.00000 -0.00001 -0.00002 -1.55481 X3 -2.07264 0.00006 0.00000 0.00067 0.00066 -2.07198 Y3 -0.89631 0.00005 0.00000 -0.00021 -0.00020 -0.89651 Z3 1.55714 -0.00009 0.00000 -0.00030 -0.00030 1.55683 X4 2.34656 -0.00003 0.00000 -0.00044 -0.00045 2.34611 Y4 -2.21284 0.00011 0.00000 0.00050 0.00050 -2.21235 Z4 0.00290 0.00000 0.00000 0.00027 0.00027 0.00317 X5 2.34657 -0.00004 0.00000 -0.00041 -0.00042 2.34615 Y5 1.10390 -0.00006 0.00000 -0.00056 -0.00056 1.10335 Z5 -1.91782 0.00010 0.00000 0.00027 0.00026 -1.91756 X6 2.34657 -0.00004 0.00000 -0.00064 -0.00064 2.34593 Y6 1.10893 -0.00005 0.00000 -0.00002 -0.00002 1.10891 Z6 1.91492 -0.00010 0.00000 -0.00055 -0.00055 1.91437 X7 1.77030 0.00001 0.00000 -0.00046 -0.00047 1.76982 Y7 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.000111 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000663 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-1.745833D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RB3LYP|6-31G(d,p)|B1H6N1|AK8916|22 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Ammonia Borane Summary Table||0,1|H,-1.096802,0.950757,-0.001241|H,-1 .096793,-0.476456,-0.822761|H,-1.096795,-0.474306,0.824001|H,1.241745, -1.170986,0.001536|H,1.241752,0.584161,-1.014869|H,1.241753,0.586821,1 .013333|B,0.936801,0.000001,0.|N,-0.731267,0.000001,0.||Version=EM64W- G09RevD.01|State=1-A|HF=-83.2246893|RMSD=4.467e-009|RMSF=5.905e-005|Ze roPoint=0.0700663|Thermal=0.0739053|Dipole=-2.1894829,-0.0000027,0.000 0033|DipoleDeriv=0.1660531,0.0605519,-0.0000861,0.0372628,0.1719051,0. 0000401,-0.0000501,0.0000436,0.2038017,0.1660544,-0.0303369,-0.0524059 ,-0.0186537,0.1958087,-0.0138314,-0.0322208,-0.0138303,0.1799191,0.166 0548,-0.0301946,0.0524769,-0.0185752,0.195881,0.0137802,0.0322745,0.01 37906,0.17985,-0.1964495,-0.0138618,0.0000289,0.0880375,-0.4051637,0.0 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 22 16:15:36 2018.