Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11820. 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 01-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jc8717\Desktop\2ndyearlabs\jaume_cos_bh3nh3_freefreq_1 _i.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-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; ------------------------------- BH3NH3 UNCONSTRAINED FREQ JOB 1 ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00125 H -1.09679 -0.47646 -0.82276 H -1.0968 -0.4743 0.824 H 1.24175 -1.17099 0.00154 H 1.24175 0.58416 -1.01487 H 1.24175 0.58683 1.01333 N -0.73127 0. 0. B 0.9368 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 -0.001246 2 1 0 -1.096793 -0.476460 -0.822758 3 1 0 -1.096795 -0.474302 0.824004 4 1 0 1.241745 -1.170986 0.001542 5 1 0 1.241752 0.584156 -1.014872 6 1 0 1.241753 0.586826 1.013330 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646764 1.646763 0.000000 4 H 3.157626 2.574995 2.574992 0.000000 5 H 2.575008 2.574996 3.157626 2.028206 0.000000 6 H 2.575005 3.157625 2.575004 2.028206 2.028204 7 N 1.018604 1.018604 1.018605 2.294339 2.294342 8 B 2.244879 2.244872 2.244874 1.210043 1.210040 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210040 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 0.111499 -0.777246 -1.220808 2 1 0 -0.904328 0.502898 -1.017931 3 1 0 0.725680 0.737211 -1.018240 4 1 0 -0.139545 0.972634 1.395583 5 1 0 -0.896001 -0.892617 1.146111 6 1 0 1.111568 -0.604042 1.145732 7 7 0 -0.014923 0.102866 -0.723842 8 5 0 0.019118 -0.131780 0.927289 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684662 17.4992529 17.4992488 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 40.4349520391 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=2589627. 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) = -83.2246889419 A.U. after 11 cycles NFock= 11 Conv=0.37D-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=2559201. 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 1.28D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.26D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.37D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.72D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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 0.47855 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 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 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 -- 4.11335 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 -0.26124 -0.08275 2 2S -0.00040 0.00134 0.01201 -0.14737 -0.04668 3 3PX 0.00001 -0.00001 -0.00249 -0.00251 0.01184 4 3PY -0.00007 0.00010 0.01735 -0.00838 -0.00084 5 3PZ -0.00004 0.00024 0.00785 -0.00744 -0.00236 6 2 H 1S 0.00022 0.00012 0.13830 0.20228 -0.18486 7 2S -0.00040 0.00134 0.01201 0.11411 -0.10428 8 3PX -0.00007 0.00013 0.01723 0.00957 -0.00259 9 3PY 0.00003 -0.00008 -0.00751 0.00434 0.01120 10 3PZ -0.00003 0.00022 0.00391 0.00530 -0.00281 11 3 H 1S 0.00022 0.00012 0.13830 0.05895 0.26761 12 2S -0.00040 0.00134 0.01201 0.03326 0.15097 13 3PX 0.00006 -0.00010 -0.01442 -0.00889 -0.00544 14 3PY 0.00005 -0.00011 -0.01206 0.00781 -0.00854 15 3PZ -0.00003 0.00022 0.00392 0.00271 0.00535 16 4 H 1S 0.00004 -0.00063 0.00783 0.01924 0.00610 17 2S 0.00008 0.00507 0.00792 0.01844 0.00584 18 3PX 0.00000 0.00004 0.00017 -0.00022 0.00087 19 3PY -0.00002 -0.00028 -0.00120 -0.00038 0.00002 20 3PZ 0.00002 -0.00014 -0.00101 -0.00062 -0.00020 21 5 H 1S 0.00004 -0.00063 0.00783 -0.00434 -0.01971 22 2S 0.00008 0.00507 0.00792 -0.00416 -0.01889 23 3PX 0.00001 0.00023 0.00104 -0.00062 -0.00021 24 3PY 0.00001 0.00019 0.00094 0.00061 -0.00050 25 3PZ 0.00002 -0.00007 -0.00073 0.00023 0.00052 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01490 0.01362 27 2S 0.00008 0.00507 0.00792 -0.01428 0.01305 28 3PX -0.00001 -0.00028 -0.00126 0.00054 -0.00004 29 3PY 0.00000 0.00012 0.00061 0.00038 0.00078 30 3PZ 0.00002 -0.00007 -0.00073 0.00049 -0.00029 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX -0.00002 -0.00001 -0.00131 -0.21434 0.44588 34 2PY 0.00012 0.00005 0.00900 0.44092 0.21353 35 2PZ -0.00084 -0.00035 -0.06329 0.06709 0.02115 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00001 0.00003 -0.00043 -0.10963 0.22807 38 3PY -0.00005 -0.00024 0.00293 0.22553 0.10922 39 3PZ 0.00033 0.00169 -0.02065 0.03431 0.01082 40 4XX -0.00828 -0.00020 -0.00880 0.01272 -0.00032 41 4YY -0.00828 -0.00020 -0.00878 -0.00796 0.00182 42 4ZZ -0.00846 -0.00057 -0.00784 -0.00476 -0.00150 43 4XY 0.00000 0.00000 0.00000 -0.00184 0.01649 44 4XZ 0.00000 -0.00001 0.00002 0.00795 -0.01536 45 4YZ 0.00003 0.00006 -0.00016 -0.01878 -0.00852 46 8 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 0.00000 48 2PX 0.00000 -0.00003 -0.00085 -0.02054 0.04272 49 2PY 0.00003 0.00021 0.00584 0.04225 0.02046 50 2PZ -0.00021 -0.00144 -0.04110 0.00643 0.00203 51 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 52 3PX 0.00000 0.00003 0.00019 0.00078 -0.00163 53 3PY -0.00003 -0.00019 -0.00131 -0.00161 -0.00078 54 3PZ 0.00024 0.00132 0.00924 -0.00025 -0.00008 55 4XX 0.00000 -0.00921 -0.00342 -0.00067 -0.00025 56 4YY 0.00001 -0.00921 -0.00309 0.00236 0.00078 57 4ZZ 0.00045 -0.00924 0.01310 -0.00168 -0.00053 58 4XY 0.00000 0.00000 -0.00006 -0.00056 -0.00004 59 4XZ 0.00001 0.00000 0.00039 0.00313 -0.00664 60 4YZ -0.00007 0.00000 -0.00271 -0.00617 -0.00305 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 0.00772 0.06580 -0.06482 2 2S -0.03295 -0.06123 0.00812 0.06925 -0.84306 3 3PX 0.00103 0.00062 -0.00172 0.00000 -0.00163 4 3PY -0.00715 -0.00428 -0.00008 0.00141 0.01132 5 3PZ 0.00724 0.00943 -0.00024 -0.00207 0.00408 6 2 H 1S -0.06601 -0.04112 0.05312 -0.03959 -0.06482 7 2S -0.03295 -0.06123 0.05591 -0.04166 -0.84306 8 3PX -0.00551 -0.00252 0.00040 -0.00110 0.01109 9 3PY 0.00109 -0.00032 -0.00101 -0.00122 -0.00470 10 3PZ 0.00855 0.01006 -0.00198 0.00121 0.00154 11 3 H 1S -0.06601 -0.04112 -0.06084 -0.02621 -0.06482 12 2S -0.03295 -0.06123 -0.06403 -0.02759 -0.84306 13 3PX 0.00499 0.00251 0.00042 0.00134 -0.00932 14 3PY 0.00260 0.00040 0.00086 -0.00109 -0.00764 15 3PZ 0.00854 0.01006 0.00221 0.00072 0.00155 16 4 H 1S 0.10019 -0.13724 0.03168 0.27002 0.01760 17 2S 0.07595 -0.14668 0.03707 0.31594 -0.10497 18 3PX 0.00097 -0.00086 0.00541 0.00006 0.00033 19 3PY -0.00675 0.00596 0.00021 -0.00483 -0.00228 20 3PZ -0.00396 0.00020 -0.00066 -0.00566 0.00431 21 5 H 1S 0.10019 -0.13724 -0.24968 -0.10757 0.01760 22 2S 0.07595 -0.14668 -0.29215 -0.12587 -0.10497 23 3PX 0.00570 -0.00472 -0.00262 -0.00477 0.00141 24 3PY 0.00490 -0.00358 -0.00545 0.00224 0.00038 25 3PZ -0.00241 -0.00107 0.00387 0.00240 0.00467 26 6 H 1S 0.10019 -0.13724 0.21800 -0.16244 0.01760 27 2S 0.07595 -0.14668 0.25508 -0.19007 -0.10497 28 3PX -0.00685 0.00554 -0.00303 0.00478 -0.00145 29 3PY 0.00310 -0.00210 0.00518 0.00236 -0.00003 30 3PZ -0.00240 -0.00107 -0.00321 0.00323 0.00467 31 7 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 32 2S 0.02581 0.12067 0.00000 0.00000 0.19937 33 2PX 0.00798 0.00776 -0.06949 0.01834 -0.00328 34 2PY -0.05503 -0.05347 -0.01836 -0.06876 0.02258 35 2PZ 0.38717 0.37621 -0.00118 -0.01015 -0.15889 36 3S 0.05278 0.22895 0.00000 0.00000 1.77329 37 3PX 0.00503 0.00523 -0.02255 0.00595 -0.00615 38 3PY -0.03468 -0.03602 -0.00596 -0.02231 0.04239 39 3PZ 0.24401 0.25343 -0.00038 -0.00329 -0.29827 40 4XX -0.00143 0.00033 0.00146 -0.00561 -0.04113 41 4YY -0.00135 0.00012 -0.00192 0.00165 -0.04089 42 4ZZ 0.00283 -0.01032 0.00046 0.00395 -0.02879 43 4XY -0.00001 0.00004 -0.00832 -0.00018 -0.00004 44 4XZ 0.00010 -0.00025 0.01428 -0.00398 0.00029 45 4YZ -0.00070 0.00175 0.00395 0.01560 -0.00203 46 8 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 47 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 48 2PX -0.00151 -0.00479 0.36188 -0.09553 0.00241 49 2PY 0.01042 0.03305 0.09564 0.35808 -0.01661 50 2PZ -0.07332 -0.23255 0.00613 0.05286 0.11692 51 3S 0.15365 -0.13997 0.00000 0.00000 0.21156 52 3PX -0.00026 -0.00102 0.15204 -0.04014 0.00456 53 3PY 0.00179 0.00703 0.04018 0.15044 -0.03146 54 3PZ -0.01259 -0.04946 0.00258 0.02221 0.22141 55 4XX -0.00311 -0.01770 0.00367 -0.02075 -0.00123 56 4YY -0.00286 -0.01674 -0.00389 0.01889 -0.00132 57 4ZZ 0.01001 0.03064 0.00022 0.00186 -0.00560 58 4XY -0.00004 -0.00016 -0.02443 -0.00370 0.00001 59 4XZ 0.00031 0.00115 0.00226 -0.00157 -0.00010 60 4YZ -0.00215 -0.00794 0.00141 0.00894 0.00072 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 -0.06757 0.12120 0.04232 -0.05438 0.00156 2 2S -0.76538 1.37290 0.43322 -0.10326 0.00297 3 3PX -0.00732 -0.00347 0.00037 0.00020 -0.00142 4 3PY 0.00080 -0.00382 -0.00257 -0.00163 -0.00016 5 3PZ 0.00308 -0.00552 0.00366 0.01842 -0.00053 6 2 H 1S -0.07118 -0.11912 0.04232 0.02854 0.04632 7 2S -0.80628 -1.34929 0.43321 0.05421 0.08795 8 3PX -0.00035 0.00535 -0.00182 -0.00023 -0.00138 9 3PY -0.00773 0.00171 0.00019 0.00267 0.00183 10 3PZ 0.00187 0.00509 0.00410 -0.00941 -0.01560 11 3 H 1S 0.13875 -0.00208 0.04232 0.02584 -0.04788 12 2S 1.57165 -0.02361 0.43321 0.04907 -0.09092 13 3PX 0.00345 -0.00509 0.00170 -0.00058 -0.00077 14 3PY 0.00374 0.00629 0.00070 0.00250 -0.00230 15 3PZ -0.00531 0.00109 0.00409 -0.00850 0.01612 16 4 H 1S 0.00355 -0.00637 -0.04528 0.10414 -0.00299 17 2S -0.01327 0.02381 -0.31444 1.89367 -0.05436 18 3PX 0.00187 0.00102 0.00082 0.00049 0.01706 19 3PY 0.00022 0.00024 -0.00569 0.00009 0.00245 20 3PZ 0.00175 -0.00315 0.01253 0.00018 -0.00001 21 5 H 1S -0.00729 0.00011 -0.04528 -0.04948 0.09169 22 2S 0.02726 -0.00041 -0.31442 -0.89974 1.66714 23 3PX 0.00027 0.00132 0.00334 0.00937 0.00503 24 3PY 0.00073 -0.00168 0.00054 -0.01177 -0.00641 25 3PZ -0.00352 -0.00021 0.01336 -0.00195 -0.00086 26 6 H 1S 0.00374 0.00626 -0.04528 -0.05466 -0.08870 27 2S -0.01399 -0.02340 -0.31442 -0.99390 -1.61278 28 3PX 0.00092 -0.00002 -0.00335 -0.00550 0.00334 29 3PY 0.00136 -0.00158 -0.00043 -0.01348 0.00835 30 3PZ 0.00203 0.00288 0.01336 -0.00189 0.00097 31 7 N 1S 0.00000 0.00000 -0.02416 0.00000 0.00000 32 2S 0.00000 0.00000 0.04944 0.00000 0.00000 33 2PX -0.33010 -0.25088 0.00681 -0.00095 -0.00557 34 2PY -0.24939 0.32616 -0.04696 0.00551 -0.00096 35 2PZ -0.02864 0.05153 0.33045 0.00081 -0.00002 36 3S 0.00001 0.00000 0.17941 0.00001 0.00000 37 3PX -0.79500 -0.60423 0.01637 -0.03277 -0.19092 38 3PY -0.60062 0.78553 -0.11284 0.18897 -0.03300 39 3PZ -0.06897 0.12409 0.79398 0.02755 -0.00075 40 4XX 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0.00000 0.00013 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.00433 4 3PY 0.01220 5 3PZ 0.00745 6 2 H 1S 0.50803 7 2S 0.16573 8 3PX 0.01207 9 3PY 0.00570 10 3PZ 0.00620 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.00970 14 3PY 0.00808 15 3PZ 0.00620 16 4 H 1S 0.52246 17 2S 0.58889 18 3PX 0.00112 19 3PY 0.00321 20 3PZ 0.00129 21 5 H 1S 0.52246 22 2S 0.58888 23 3PX 0.00262 24 3PY 0.00224 25 3PZ 0.00075 26 6 H 1S 0.52246 27 2S 0.58888 28 3PX 0.00332 29 3PY 0.00154 30 3PZ 0.00075 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80882 34 2PY 0.81104 35 2PZ 0.92072 36 3S 0.84749 37 3PX 0.43262 38 3PY 0.43534 39 3PZ 0.57003 40 4XX -0.01089 41 4YY -0.01221 42 4ZZ -0.01275 43 4XY 0.00604 44 4XZ 0.00647 45 4YZ 0.00910 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60220 49 2PY 0.59664 50 2PZ 0.32109 51 3S 0.33514 52 3PX 0.25524 53 3PY 0.25112 54 3PZ 0.04702 55 4XX 0.01267 56 4YY 0.01101 57 4ZZ 0.00849 58 4XY 0.01032 59 4XZ 0.00197 60 4YZ 0.00501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418970 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766715 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766713 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766712 7 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 8 B -0.017535 -0.017535 -0.017535 0.417343 0.417343 0.417343 7 8 1 H 0.338484 -0.017535 2 H 0.338484 -0.017535 3 H 0.338484 -0.017535 4 H -0.027546 0.417343 5 H -0.027546 0.417343 6 H -0.027546 0.417343 7 N 6.475922 0.182848 8 B 0.182848 3.582090 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116958 5 H -0.116957 6 H -0.116956 7 N -0.591585 8 B 0.035637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315234 8 B -0.315234 APT charges: 1 1 H 0.180590 2 H 0.180592 3 H 0.180591 4 H -0.235392 5 H -0.235390 6 H -0.235381 7 N -0.363332 8 B 0.527722 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178441 8 B -0.178441 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1136 Y= 0.7828 Z= -5.5086 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5753 YY= -15.5856 ZZ= -16.0975 XY= 0.0015 XZ= -0.0108 YZ= 0.0742 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1775 YY= 0.1672 ZZ= -0.3447 XY= 0.0015 XZ= -0.0108 YZ= 0.0742 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1508 YYY= 2.0030 ZZZ= -18.3300 XYY= 0.4869 XXY= 2.5743 XXZ= -7.8067 XZZ= -0.0424 YZZ= 0.2914 YYZ= -8.1229 XYZ= 0.0459 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3001 YYYY= -36.1207 ZZZZ= -105.2530 XXXY= 0.0155 XXXZ= -0.4201 YYYX= 0.2534 YYYZ= 5.6902 ZZZX= -0.7368 ZZZY= 5.0801 XXYY= -11.4907 XXZZ= -23.4961 YYZZ= -23.3129 XXYZ= 0.9980 YYXZ= -0.5504 ZZXY= -0.0263 N-N= 4.043495203906D+01 E-N=-2.729564738774D+02 KE= 8.236638361430D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956808 2 O -6.674654 10.799453 3 O -0.947388 1.854136 4 O -0.547839 1.347937 5 O -0.547839 1.347937 6 O -0.503766 1.216539 7 O -0.346818 1.213973 8 O -0.266990 0.723205 9 O -0.266990 0.723204 10 V 0.028115 1.063502 11 V 0.105803 1.056160 12 V 0.105803 1.056160 13 V 0.185676 1.078838 14 V 0.220633 0.666549 15 V 0.220633 0.666550 16 V 0.249556 1.207397 17 V 0.455002 1.389708 18 V 0.455002 1.389709 19 V 0.478553 1.641498 20 V 0.652940 1.724201 21 V 0.652940 1.724201 22 V 0.668620 2.060975 23 V 0.788714 2.228181 24 V 0.801333 2.818009 25 V 0.801333 2.818011 26 V 0.887372 2.302801 27 V 0.956545 2.076314 28 V 0.956546 2.076315 29 V 0.999417 2.325141 30 V 1.184979 2.115826 31 V 1.184980 2.115828 32 V 1.441475 2.589154 33 V 1.549008 2.505685 34 V 1.549009 2.505686 35 V 1.660681 2.851512 36 V 1.760699 2.729961 37 V 1.760701 2.729964 38 V 2.005152 2.906543 39 V 2.086577 2.772312 40 V 2.180918 3.442019 41 V 2.180919 3.442019 42 V 2.270286 3.109385 43 V 2.270286 3.109384 44 V 2.294348 3.614708 45 V 2.443094 3.301695 46 V 2.443095 3.301692 47 V 2.447986 3.174355 48 V 2.691516 3.490046 49 V 2.691518 3.490049 50 V 2.724466 3.721892 51 V 2.906416 3.974054 52 V 2.906417 3.974055 53 V 3.040189 4.391615 54 V 3.163384 5.630173 55 V 3.218764 4.592787 56 V 3.218767 4.592796 57 V 3.401669 5.212716 58 V 3.401669 5.212722 59 V 3.637070 7.738852 60 V 4.113345 9.217329 Total kinetic energy from orbitals= 8.236638361430D+01 Exact polarizability: 24.110 0.003 24.087 -0.023 0.161 22.977 Approx polarizability: 31.242 0.014 31.147 -0.099 0.683 26.441 ******************************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: BH3NH3 UNCONSTRAINED FREQ JOB 1 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) 0.00023 2.30885 4 H 1 py Ryd( 2p) 0.00053 2.82763 5 H 1 pz Ryd( 2p) 0.00033 2.45107 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) 0.00052 2.83740 9 H 2 py Ryd( 2p) 0.00028 2.40626 10 H 2 pz Ryd( 2p) 0.00030 2.34390 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55199 13 H 3 px Ryd( 2p) 0.00043 2.67230 14 H 3 py Ryd( 2p) 0.00036 2.57123 15 H 3 pz Ryd( 2p) 0.00030 2.34402 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 2.34201 19 H 4 py Ryd( 2p) 0.00024 2.83583 20 H 4 pz Ryd( 2p) 0.00012 2.39371 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) 0.00018 2.68055 24 H 5 py Ryd( 2p) 0.00014 2.57499 25 H 5 pz Ryd( 2p) 0.00006 2.31601 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) 0.00025 2.83012 29 H 6 py Ryd( 2p) 0.00007 2.42550 30 H 6 pz Ryd( 2p) 0.00006 2.31594 31 N 7 S Cor( 1S) 1.99973 -14.26088 32 N 7 S Val( 2S) 1.43848 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39021 34 N 7 S Ryd( 4S) 0.00000 3.83675 35 N 7 px Val( 2p) 1.44437 -0.27997 36 N 7 px Ryd( 3p) 0.00047 0.76249 37 N 7 py Val( 2p) 1.44791 -0.28038 38 N 7 py Ryd( 3p) 0.00052 0.76322 39 N 7 pz Val( 2p) 1.62341 -0.30075 40 N 7 pz Ryd( 3p) 0.00331 0.79920 41 N 7 dxy Ryd( 3d) 0.00043 2.44988 42 N 7 dxz Ryd( 3d) 0.00095 2.09062 43 N 7 dyz Ryd( 3d) 0.00118 2.24836 44 N 7 dx2y2 Ryd( 3d) 0.00018 2.31657 45 N 7 dz2 Ryd( 3d) 0.00011 2.29495 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80499 49 B 8 S Ryd( 4S) 0.00001 3.57321 50 B 8 px Val( 2p) 0.95369 0.11549 51 B 8 px Ryd( 3p) 0.00097 0.44954 52 B 8 py Val( 2p) 0.94306 0.11511 53 B 8 py Ryd( 3p) 0.00098 0.45019 54 B 8 pz Val( 2p) 0.41634 0.09615 55 B 8 pz Ryd( 3p) 0.00132 0.48262 56 B 8 dxy Ryd( 3d) 0.00095 2.01698 57 B 8 dxz Ryd( 3d) 0.00005 1.66561 58 B 8 dyz Ryd( 3d) 0.00022 1.76455 59 B 8 dx2y2 Ryd( 3d) 0.00087 1.94090 60 B 8 dz2 Ryd( 3d) 0.00135 1.92619 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 N 7 -0.96209 1.99973 5.95417 0.00819 7.96209 B 8 -0.17049 1.99948 3.16409 0.00692 5.17049 ======================================================================= * 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) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) 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 7 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0043 -0.0299 -0.0092 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.1079 -0.0020 0.7512 0.0137 0.4560 0.0066 0.0024 0.0030 -0.0209 0.0081 -0.0030 2. (1.99648) BD ( 1) H 2 - N 7 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0290 0.0121 -0.0026 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7640 0.0136 -0.3475 -0.0060 0.2819 0.0035 0.0105 -0.0169 0.0075 -0.0075 0.0045 3. (1.99648) BD ( 1) H 3 - N 7 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0244 -0.0198 0.0026 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.6351 0.0114 0.5486 0.0096 -0.2821 -0.0035 0.0129 -0.0141 -0.0120 0.0007 -0.0045 4. (1.99085) BD ( 1) H 4 - B 8 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0021 -0.0147 -0.0102 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.1103 0.0013 0.7678 -0.0090 0.3397 0.0143 -0.0068 -0.0016 0.0111 -0.0233 -0.0138 5. (1.99085) BD ( 1) H 5 - B 8 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0126 0.0111 -0.0068 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.6375 0.0058 -0.5321 0.0021 0.1659 0.0158 0.0248 -0.0003 0.0001 0.0058 -0.0159 6. (1.99085) BD ( 1) H 6 - B 8 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0152 0.0071 -0.0068 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7616 -0.0061 -0.3310 0.0004 0.1656 0.0158 -0.0178 0.0003 0.0002 0.0183 -0.0159 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9049* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0164 -0.0009 -0.1130 0.0061 0.7948 -0.0430 0.0000 -0.0001 0.0006 0.0000 -0.0023 ( 18.11%) 0.4256* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0187 -0.0005 0.1291 0.0037 -0.9082 -0.0258 -0.0003 0.0018 -0.0122 -0.0009 0.0491 8. (1.99973) CR ( 1) N 7 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 9. (1.99947) CR ( 1) B 8 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 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0118 0.0820 -0.2852 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9898 0.1423 -0.0002 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.0388 -0.2686 0.9155 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 0.0325 0.0262 -0.2941 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3730 0.9197 0.1230 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.1092 -0.0821 0.9450 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 -0.0387 0.0159 -0.2941 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.6169 0.7774 0.1231 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.1282 -0.0479 0.9450 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 -0.0077 0.0531 -0.1321 23. (0.00001) RY*( 2) H 4 s( 0.01%)p 1.00( 99.99%) 24. (0.00001) RY*( 3) H 4 s( 0.30%)p99.99( 99.70%) 25. (0.00001) RY*( 4) H 4 s( 1.76%)p55.78( 98.24%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0298 -0.0016 -0.1395 27. (0.00001) RY*( 2) H 5 s( 0.10%)p99.99( 99.90%) 28. (0.00001) RY*( 3) H 5 s( 0.01%)p99.99( 99.99%) 29. (0.00001) RY*( 4) H 5 s( 1.95%)p50.25( 98.05%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0290 0.0069 -0.1395 31. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 32. (0.00001) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 33. (0.00001) RY*( 4) H 6 s( 1.95%)p50.24( 98.05%) 34. (0.00048) RY*( 1) N 7 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 -0.0007 -0.0125 0.0049 0.0863 -0.0346 -0.6071 0.0008 -0.0054 0.0370 0.0026 -0.1488 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0257 0.0560 0.0004 0.0008 -0.0005 -0.0010 -0.3363 0.9327 0.0078 0.1099 -0.0315 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0006 0.0255 0.0555 0.0036 0.0079 -0.0669 -0.0165 0.9645 -0.0644 0.2390 37. (0.00003) RY*( 4) N 7 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.33%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.01%)p 1.00( 99.60%)d 0.00( 0.39%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.35( 0.65%)d52.82( 97.50%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9612 0.0001 0.0042 -0.0003 -0.0192 0.1487 -0.2237 0.0032 -0.0569 0.0087 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0132 0.9519 0.0019 0.1353 0.0468 0.0046 -0.2511 0.0805 -0.0610 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0010 -0.0197 -0.0066 0.1359 0.0465 -0.9562 -0.0011 0.0075 -0.0518 -0.0036 0.2083 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 2.63%)d36.96( 97.37%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 4.91%)d19.36( 95.09%) 51. (0.00000) RY*( 8) B 8 s( 0.04%)p99.99( 6.67%)d99.99( 93.29%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.00%)d98.87( 99.00%) 53. (0.00000) RY*(10) B 8 s( 0.71%)p 7.28( 5.14%)d99.99( 94.15%) 54. (0.00812) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0043 -0.0299 -0.0092 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.1079 -0.0020 0.7512 0.0137 0.4560 0.0066 0.0024 0.0030 -0.0209 0.0081 -0.0030 55. (0.00812) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0290 0.0121 -0.0026 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7640 0.0136 -0.3475 -0.0060 0.2819 0.0035 0.0105 -0.0169 0.0075 -0.0075 0.0045 56. (0.00812) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0244 -0.0198 0.0026 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.6351 0.0114 0.5486 0.0096 -0.2821 -0.0035 0.0129 -0.0141 -0.0120 0.0007 -0.0045 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0021 0.0147 0.0102 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.1103 -0.0013 -0.7678 0.0090 -0.3397 -0.0143 0.0068 0.0016 -0.0111 0.0233 0.0138 58. (0.00206) BD*( 1) H 5 - B 8 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0126 -0.0111 0.0068 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.6375 -0.0058 0.5321 -0.0021 -0.1659 -0.0158 -0.0248 0.0003 -0.0001 -0.0058 0.0159 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0152 -0.0071 0.0068 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.7616 0.0061 0.3310 -0.0004 -0.1656 -0.0158 0.0178 -0.0003 -0.0002 -0.0183 0.0159 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.11%) 0.4256* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 -0.0164 0.0009 0.1130 -0.0061 -0.7948 0.0430 0.0000 0.0001 -0.0006 0.0000 0.0023 ( 81.89%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0187 0.0005 -0.1291 -0.0037 0.9082 0.0258 0.0003 -0.0018 0.0122 0.0009 -0.0491 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 7 60.8 98.2 -- -- -- 120.9 278.2 1.7 2. BD ( 1) H 2 - N 7 73.2 335.8 -- -- -- 108.5 155.6 1.7 3. BD ( 1) H 3 - N 7 73.2 220.6 -- -- -- 108.5 40.8 1.7 4. BD ( 1) H 4 - B 8 112.8 278.2 -- -- -- 65.2 98.2 2.0 5. BD ( 1) H 5 - B 8 100.4 39.7 -- -- -- 77.6 220.0 2.0 6. BD ( 1) H 6 - B 8 100.4 156.6 -- -- -- 77.6 336.4 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 7 / 45. RY*( 2) B 8 0.51 1.22 0.022 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99648 -0.67477 60(g),45(v) 2. BD ( 1) H 2 - N 7 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58909 60(g) 10. RY*( 1) H 1 0.00119 0.72000 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15136 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.72001 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 2.34205 24. RY*( 3) H 4 0.00001 2.83932 25. RY*( 4) H 4 0.00001 2.35773 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.68202 28. RY*( 3) H 5 0.00001 2.57435 29. RY*( 4) H 5 0.00001 2.28273 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.83174 32. RY*( 3) H 6 0.00001 2.42470 33. RY*( 4) H 6 0.00001 2.28265 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28891 36. RY*( 3) N 7 0.00032 2.28892 37. RY*( 4) N 7 0.00003 0.95480 38. RY*( 5) N 7 0.00000 3.82257 39. RY*( 6) N 7 0.00000 2.25265 40. RY*( 7) N 7 0.00000 0.76440 41. RY*( 8) N 7 0.00000 0.76640 42. RY*( 9) N 7 0.00000 2.25247 43. RY*( 10) N 7 0.00000 2.29810 44. RY*( 1) B 8 0.00100 0.54822 45. RY*( 2) B 8 0.00100 0.54822 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82440 48. RY*( 5) B 8 0.00000 3.51457 49. RY*( 6) B 8 0.00000 1.97041 50. RY*( 7) B 8 0.00000 1.60879 51. RY*( 8) B 8 0.00000 1.68471 52. RY*( 9) B 8 0.00000 1.91190 53. RY*( 10) B 8 0.00000 1.82553 54. BD*( 1) H 1 - N 7 0.00812 0.41800 55. BD*( 1) H 2 - N 7 0.00812 0.41800 56. BD*( 1) H 3 - N 7 0.00812 0.41800 57. BD*( 1) H 4 - B 8 0.00206 0.48687 58. BD*( 1) H 5 - B 8 0.00206 0.48687 59. BD*( 1) H 6 - B 8 0.00206 0.48687 60. BD*( 1) N 7 - B 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 --- -0.0006 0.0002 0.0010 16.8256 17.3871 37.9705 Low frequencies --- 265.9699 632.2062 639.3209 Diagonal vibrational polarizability: 2.5476972 2.5958809 4.9759532 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 -- 265.9698 632.2062 639.3209 Red. masses -- 1.0078 5.0013 1.0452 Frc consts -- 0.0420 1.1778 0.2517 IR Inten -- 0.0000 14.0349 3.5491 Atom AN X Y Z X Y Z X Y Z 1 1 -0.44 -0.06 0.00 -0.01 0.05 -0.36 0.06 0.24 -0.50 2 1 0.17 0.41 0.06 0.00 0.05 -0.36 0.07 0.19 0.07 3 1 0.28 -0.35 -0.06 -0.01 0.05 -0.36 0.05 0.11 0.51 4 1 -0.36 -0.05 0.00 0.00 -0.01 0.29 0.05 0.16 -0.39 5 1 0.22 -0.28 -0.04 -0.02 -0.06 0.28 0.03 0.07 0.39 6 1 0.14 0.33 0.04 0.04 -0.05 0.28 0.05 0.14 0.05 7 7 0.00 0.00 0.00 -0.01 0.05 -0.36 -0.01 -0.04 -0.01 8 5 0.00 0.00 0.00 0.01 -0.07 0.47 -0.01 -0.03 0.00 4 5 6 A A A Frequencies -- 639.3743 1069.3477 1069.3706 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8991 0.8991 IR Inten -- 3.5481 40.5090 40.5052 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.08 -0.25 -0.04 -0.13 0.39 -0.12 0.04 -0.19 2 1 -0.15 -0.03 0.59 -0.04 -0.11 -0.05 -0.06 -0.05 0.45 3 1 -0.19 0.12 -0.31 -0.01 -0.04 -0.38 -0.10 0.09 -0.24 4 1 -0.15 0.06 -0.19 0.06 0.12 -0.55 0.16 -0.03 0.27 5 1 -0.13 0.10 -0.24 -0.02 0.02 0.53 0.11 -0.14 0.33 6 1 -0.09 -0.03 0.46 0.06 0.15 0.06 0.03 0.08 -0.62 7 7 0.04 -0.01 0.00 0.03 0.10 0.01 0.10 -0.03 -0.01 8 5 0.03 -0.01 0.00 -0.04 -0.13 -0.02 -0.13 0.04 0.01 7 8 9 A A A Frequencies -- 1196.4679 1203.7895 1203.8032 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0560 3.4956 3.5010 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.02 -0.01 0.00 -0.02 -0.01 0.00 0.01 2 1 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.02 3 1 0.00 0.00 0.02 0.01 -0.01 0.02 -0.01 0.01 0.01 4 1 -0.03 0.25 -0.52 0.41 -0.09 0.22 0.62 0.18 -0.13 5 1 -0.15 -0.03 -0.55 -0.32 0.25 -0.21 0.35 -0.53 -0.22 6 1 0.15 0.01 -0.55 0.28 0.69 0.10 -0.12 0.00 0.29 7 7 0.00 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 0.00 -0.02 0.11 -0.03 -0.07 -0.01 -0.07 0.03 0.01 10 11 12 A A A Frequencies -- 1329.3155 1676.2358 1676.2479 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5248 27.5530 27.5519 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.28 0.50 0.74 0.10 0.00 0.01 -0.19 0.26 2 1 -0.19 0.00 0.54 0.03 0.37 0.30 0.31 0.58 -0.07 3 1 0.18 0.06 0.54 0.12 -0.33 -0.30 -0.46 0.48 -0.06 4 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 7 7 0.00 0.02 -0.11 -0.06 -0.01 0.00 0.01 -0.06 -0.01 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 2470.3516 2530.2841 2530.2916 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2159 IR Inten -- 67.2117 231.3311 231.3313 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 4 1 -0.08 0.53 0.23 -0.10 0.72 0.32 -0.04 0.17 0.08 5 1 -0.44 -0.36 0.11 0.18 0.13 -0.05 0.58 0.49 -0.15 6 1 0.52 -0.23 0.11 -0.51 0.21 -0.11 0.53 -0.24 0.11 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.01 -0.04 0.04 -0.10 -0.01 -0.10 -0.04 0.00 16 17 18 A A A Frequencies -- 3462.6435 3579.5884 3579.5985 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2447 8.2448 IR Inten -- 2.5089 27.9227 27.9241 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.51 0.26 -0.10 0.63 0.35 0.03 -0.32 -0.18 2 1 0.51 -0.23 0.14 -0.05 0.00 -0.01 0.71 -0.32 0.23 3 1 -0.43 -0.36 0.14 0.50 0.42 -0.19 0.32 0.29 -0.12 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 0.00 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 7 0.00 0.01 -0.04 -0.03 -0.08 -0.01 -0.08 0.03 0.01 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 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 0.02041 0.00000 0.99979 Y -0.14067 0.99005 0.00287 Z 0.98985 0.14070 -0.02020 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 183951.0 (Joules/Mol) 43.96535 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.67 909.60 919.84 919.92 1538.55 (Kelvin) 1538.58 1721.45 1731.98 1732.00 1912.59 2411.73 2411.74 3554.28 3640.51 3640.52 4981.97 5150.22 5150.24 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073904 Thermal correction to Enthalpy= 0.074848 Thermal correction to Gibbs Free Energy= 0.046567 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150785 Sum of electronic and thermal Enthalpies= -83.149841 Sum of electronic and thermal Free Energies= -83.178122 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.006 59.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.045 3.093 Vibration 1 0.672 1.735 1.622 Q Log10(Q) Ln(Q) Total Bot 0.380985D-21 -21.419093 -49.319283 Total V=0 0.642231D+11 10.807691 24.885629 Vib (Bot) 0.967755D-32 -32.014235 -73.715500 Vib (Bot) 1 0.728113D+00 -0.137801 -0.317299 Vib (V=0) 0.163136D+01 0.212549 0.489413 Vib (V=0) 1 0.138326D+01 0.140904 0.324443 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 0.000051803 -0.000098090 0.000000028 2 1 0.000051779 0.000049694 0.000085438 3 1 0.000052263 0.000049506 -0.000086148 4 1 -0.000040071 0.000116060 -0.000000196 5 1 -0.000040127 -0.000057382 0.000099735 6 1 -0.000039762 -0.000057664 -0.000099299 7 7 -0.000056132 -0.000001107 0.000000682 8 5 0.000020246 -0.000001017 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116060 RMS 0.000059727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00270 0.01760 0.01760 0.04247 0.05835 Eigenvalues --- 0.05835 0.08908 0.08908 0.12357 0.14024 Eigenvalues --- 0.14024 0.19804 0.30422 0.50806 0.50806 Eigenvalues --- 0.61172 0.94706 0.94708 Angle between quadratic step and forces= 45.40 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -0.000001 0.000000 0.000000 0.000000 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 0.00058 0.00058 -2.07208 Y1 1.79667 -0.00010 0.00000 -0.00015 -0.00016 1.79652 Z1 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00236 X2 -2.07264 0.00005 0.00000 0.00057 0.00057 -2.07207 Y2 -0.90038 0.00005 0.00000 0.00008 0.00008 -0.90030 Z2 -1.55479 0.00009 0.00000 0.00013 0.00013 -1.55465 X3 -2.07264 0.00005 0.00000 0.00058 0.00057 -2.07207 Y3 -0.89630 0.00005 0.00000 0.00008 0.00008 -0.89622 Z3 1.55714 -0.00009 0.00000 -0.00014 -0.00014 1.55701 X4 2.34656 -0.00004 0.00000 -0.00051 -0.00051 2.34604 Y4 -2.21284 0.00012 0.00000 0.00051 0.00050 -2.21234 Z4 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 X5 2.34657 -0.00004 0.00000 -0.00052 -0.00053 2.34605 Y5 1.10389 -0.00006 0.00000 -0.00025 -0.00025 1.10364 Z5 -1.91783 0.00010 0.00000 0.00043 0.00043 -1.91740 X6 2.34657 -0.00004 0.00000 -0.00051 -0.00052 2.34605 Y6 1.10894 -0.00006 0.00000 -0.00025 -0.00025 1.10869 Z6 1.91492 -0.00010 0.00000 -0.00043 -0.00043 1.91448 X7 -1.38189 -0.00006 0.00000 0.00027 0.00027 -1.38163 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.77030 0.00002 0.00000 -0.00041 -0.00042 1.76988 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000577 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-1.738991D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-021|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JC871 7|01-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity integral=grid=ultrafine||BH3NH3 UNCONSTRAINED FREQ JOB 1||0,1|H,-1 .096802,0.950757,-0.001246|H,-1.096793,-0.47646,-0.822758|H,-1.096795, -0.474302,0.824004|H,1.241745,-1.170986,0.001542|H,1.241752,0.584156,- 1.014872|H,1.241753,0.586826,1.01333|N,-0.731267,0.000001,0.|B,0.93680 1,0.000001,0.||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246889|RMSD= 3.695e-009|RMSF=5.973e-005|ZeroPoint=0.0700632|Thermal=0.0739035|Dipol e=-2.1894884,0.0000005,0.0000001|DipoleDeriv=0.1660451,0.0605658,-0.00 00769,0.0372399,0.1719132,0.0000409,-0.0000483,0.0000431,0.2038123,0.1 660525,-0.0303489,-0.052409,-0.0186616,0.1958,-0.0138322,-0.0322255,-0 .0138316,0.1799241,0.1660493,-0.0302115,0.0524895,-0.0185778,0.1958724 ,0.0137923,0.0322761,0.0137921,0.1798515,-0.1964566,-0.0138568,0.00002 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IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 01 11:40:57 2019.