Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8676. 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 02-May-2018 ****************************************** %chk=H:\inorganic second year lab\nh3bh3 optfreq jko.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; ---------------- bh3nh3 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24176 -1.17091 -0.01295 H -1.24175 0.57424 1.02052 H -1.24175 0.59668 -1.00756 H 1.09679 0.95071 0.01052 H 1.0968 -0.48445 0.81807 H 1.0968 -0.46624 -0.82859 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 -1.241757 -1.170911 -0.012954 2 1 0 -1.241748 0.574240 1.020516 3 1 0 -1.241750 0.596677 -1.007561 4 1 0 1.096789 0.950705 0.010515 5 1 0 1.096802 -0.484454 0.818071 6 1 0 1.096800 -0.466241 -0.828587 7 7 0 0.731265 -0.000001 0.000000 8 5 0 -0.936799 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157626 2.574992 2.574991 0.000000 5 H 2.575011 2.575002 3.157626 1.646763 0.000000 6 H 2.575008 3.157624 2.575003 1.646763 1.646759 7 N 2.294344 2.294338 2.294339 1.018607 1.018603 8 B 1.210040 1.210041 1.210041 2.244868 2.244876 6 7 8 6 H 0.000000 7 N 1.018603 0.000000 8 B 2.244874 1.668064 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.035810 1.115081 1.291694 2 1 0 -0.992101 -0.671903 1.215493 3 1 0 1.035018 -0.605669 1.214516 4 1 0 0.028910 -0.901511 -1.137250 5 1 0 -0.840533 0.495619 -1.074606 6 1 0 0.805347 0.549401 -1.075399 7 7 0 -0.001395 0.031897 -0.730568 8 5 0 0.001787 -0.040860 0.935906 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686356 17.4993019 17.4992915 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 40.4349898713 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) = -83.2246884363 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2557731. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.12D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.00D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.00D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.34D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 9.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95654 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 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 0.00004 -0.00063 0.00783 0.00169 0.02011 2 2S 0.00008 0.00507 0.00792 0.00162 0.01928 3 3PX 0.00000 0.00001 0.00004 0.00091 -0.00006 4 3PY -0.00001 -0.00029 -0.00130 -0.00001 -0.00042 5 3PZ 0.00002 -0.00011 -0.00089 -0.00005 -0.00061 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01826 -0.00860 7 2S 0.00008 0.00507 0.00792 -0.01750 -0.00824 8 3PX 0.00001 0.00025 0.00114 -0.00014 -0.00059 9 3PY 0.00001 0.00016 0.00074 -0.00056 0.00059 10 3PZ 0.00002 -0.00009 -0.00080 0.00051 0.00028 11 3 H 1S 0.00004 -0.00063 0.00783 0.01657 -0.01152 12 2S 0.00008 0.00507 0.00792 0.01588 -0.01104 13 3PX -0.00001 -0.00026 -0.00118 -0.00008 0.00058 14 3PY 0.00001 0.00014 0.00067 0.00065 0.00052 15 3PZ 0.00002 -0.00009 -0.00080 -0.00046 0.00036 16 4 H 1S 0.00022 0.00012 0.13830 -0.02294 -0.27307 17 2S -0.00040 0.00134 0.01201 -0.01294 -0.15405 18 3PX 0.00000 0.00000 -0.00059 0.01215 -0.00073 19 3PY -0.00008 0.00012 0.01820 -0.00036 -0.00906 20 3PZ -0.00004 0.00023 0.00608 -0.00059 -0.00692 21 5 H 1S 0.00022 0.00012 0.13830 -0.22501 0.15640 22 2S -0.00040 0.00134 0.01201 -0.12694 0.08823 23 3PX -0.00007 0.00012 0.01629 -0.00351 0.00943 24 3PY 0.00004 -0.00007 -0.00893 0.00997 0.00613 25 3PZ -0.00003 0.00022 0.00487 -0.00493 0.00399 26 6 H 1S 0.00022 0.00012 0.13830 0.24795 0.11667 27 2S -0.00040 0.00134 0.01201 0.13988 0.06581 28 3PX 0.00007 -0.00011 -0.01567 -0.00444 -0.00919 29 3PY 0.00004 -0.00008 -0.00997 -0.00912 0.00712 30 3PZ -0.00003 0.00022 0.00488 0.00554 0.00312 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 0.00000 0.00000 -0.00012 0.49148 -0.05748 34 2PY 0.00004 0.00002 0.00279 0.05747 0.49101 35 2PZ -0.00085 -0.00036 -0.06388 0.00157 0.02153 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00004 0.25139 -0.02940 38 3PY -0.00001 -0.00007 0.00091 0.02939 0.25115 39 3PZ 0.00033 0.00170 -0.02084 0.00080 0.01101 40 4XX -0.00828 -0.00020 -0.00880 0.00017 0.01243 41 4YY -0.00828 -0.00020 -0.00879 -0.00006 -0.01094 42 4ZZ -0.00847 -0.00058 -0.00782 -0.00011 -0.00149 43 4XY 0.00000 0.00000 0.00000 0.01517 -0.00040 44 4XZ 0.00000 0.00000 0.00000 -0.01868 0.00222 45 4YZ 0.00001 0.00002 -0.00005 -0.00229 -0.01987 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 0.00000 -0.00008 0.04709 -0.00551 49 2PY 0.00001 0.00006 0.00181 0.00551 0.04705 50 2PZ -0.00021 -0.00146 -0.04148 0.00015 0.00207 51 3S -0.00073 -0.02600 -0.01980 0.00000 -0.00001 52 3PX 0.00000 0.00000 0.00002 -0.00180 0.00021 53 3PY -0.00001 -0.00006 -0.00041 -0.00021 -0.00179 54 3PZ 0.00024 0.00134 0.00933 -0.00001 -0.00008 55 4XX 0.00000 -0.00921 -0.00343 -0.00004 -0.00078 56 4YY 0.00000 -0.00921 -0.00340 0.00008 0.00133 57 4ZZ 0.00046 -0.00924 0.01341 -0.00004 -0.00055 58 4XY 0.00000 0.00000 0.00000 -0.00059 -0.00003 59 4XZ 0.00000 0.00000 0.00004 -0.00728 0.00085 60 4YZ -0.00002 0.00000 -0.00085 -0.00084 -0.00718 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S 0.10019 -0.13724 0.22975 -0.14535 0.01760 2 2S 0.07595 -0.14668 0.26883 -0.17008 -0.10498 3 3PX 0.00023 -0.00020 0.00304 0.00449 0.00006 4 3PY -0.00718 0.00601 -0.00444 0.00302 -0.00187 5 3PZ -0.00327 -0.00039 -0.00439 0.00277 0.00452 6 2 H 1S 0.10019 -0.13724 -0.24075 -0.12629 0.01760 7 2S 0.07595 -0.14668 -0.28170 -0.14777 -0.10497 8 3PX 0.00621 -0.00509 -0.00552 0.00034 0.00142 9 3PY 0.00399 -0.00313 -0.00066 -0.00554 0.00068 10 3PZ -0.00279 -0.00078 0.00437 0.00206 0.00463 11 3 H 1S 0.10019 -0.13724 0.01100 0.27165 0.01760 12 2S 0.07595 -0.14668 0.01288 0.31785 -0.10497 13 3PX -0.00646 0.00528 0.00235 -0.00503 -0.00146 14 3PY 0.00357 -0.00279 0.00489 0.00265 0.00058 15 3PZ -0.00279 -0.00079 0.00001 -0.00483 0.00463 16 4 H 1S -0.06602 -0.04112 0.05599 -0.03542 -0.06482 17 2S -0.03296 -0.06123 0.05891 -0.03727 -0.84306 18 3PX 0.00022 0.00011 -0.00095 -0.00143 -0.00038 19 3PY -0.00647 -0.00337 0.00098 -0.00069 0.01178 20 3PZ 0.00792 0.00981 -0.00187 0.00118 0.00293 21 5 H 1S -0.06601 -0.04112 0.00268 0.06620 -0.06482 22 2S -0.03295 -0.06123 0.00282 0.06966 -0.84306 23 3PX -0.00538 -0.00257 -0.00077 0.00100 0.01050 24 3PY 0.00253 0.00095 -0.00153 -0.00036 -0.00571 25 3PZ 0.00832 0.01001 -0.00016 -0.00228 0.00215 26 6 H 1S -0.06601 -0.04112 -0.05867 -0.03078 -0.06482 27 2S -0.03295 -0.06123 -0.06174 -0.03239 -0.84306 28 3PX 0.00522 0.00251 0.00125 -0.00037 -0.01011 29 3PY 0.00287 0.00111 -0.00025 0.00152 -0.00639 30 3PZ 0.00832 0.01000 0.00199 0.00112 0.00216 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 0.00074 0.00072 -0.03643 -0.06197 -0.00031 34 2PY -0.01705 -0.01658 -0.06191 0.03639 0.00700 35 2PZ 0.39078 0.37970 -0.00263 0.00171 -0.16037 36 3S 0.05278 0.22895 0.00000 0.00000 1.77329 37 3PX 0.00047 0.00049 -0.01182 -0.02011 -0.00057 38 3PY -0.01074 -0.01116 -0.02009 0.01181 0.01314 39 3PZ 0.24628 0.25579 -0.00086 0.00055 -0.30104 40 4XX -0.00143 0.00033 -0.00445 0.00331 -0.04114 41 4YY -0.00143 0.00031 0.00344 -0.00265 -0.04112 42 4ZZ 0.00291 -0.01052 0.00102 -0.00066 -0.02856 43 4XY 0.00000 0.00000 -0.00409 -0.00578 0.00000 44 4XZ 0.00001 -0.00002 0.00788 0.01343 0.00003 45 4YZ -0.00022 0.00055 0.01386 -0.00816 -0.00063 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 -0.00014 -0.00045 0.18972 0.32271 0.00023 49 2PY 0.00323 0.01025 0.32242 -0.18952 -0.00515 50 2PZ -0.07400 -0.23471 0.01372 -0.00889 0.11800 51 3S 0.15365 -0.13998 0.00000 0.00000 0.21156 52 3PX -0.00002 -0.00010 0.07971 0.13558 0.00042 53 3PY 0.00055 0.00218 0.13546 -0.07962 -0.00975 54 3PZ -0.01270 -0.04991 0.00576 -0.00373 0.22347 55 4XX -0.00312 -0.01772 -0.01696 0.01237 -0.00123 56 4YY -0.00309 -0.01762 0.01655 -0.01211 -0.00124 57 4ZZ 0.01025 0.03154 0.00041 -0.00027 -0.00568 58 4XY 0.00000 0.00000 -0.01438 -0.01981 0.00000 59 4XZ 0.00003 0.00011 0.00244 0.00425 -0.00001 60 4YZ -0.00067 -0.00248 0.00600 -0.00359 0.00022 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 -0.00667 0.00295 -0.04528 -0.04803 0.09245 2 2S 0.02493 -0.01104 -0.31447 -0.87328 1.68108 3 3PX 0.00088 0.00196 0.00015 0.01530 0.00794 4 3PY -0.00021 0.00017 -0.00448 0.00048 0.00029 5 3PZ -0.00329 0.00145 0.01303 -0.00009 0.00015 6 2 H 1S 0.00078 -0.00725 -0.04528 0.10408 -0.00464 7 2S -0.00291 0.02710 -0.31448 1.89257 -0.08436 8 3PX 0.00109 0.00046 0.00334 0.00037 0.00910 9 3PY -0.00186 0.00018 0.00148 -0.00068 -0.01462 10 3PZ 0.00030 -0.00356 0.01329 0.00014 -0.00066 11 3 H 1S 0.00589 0.00430 -0.04528 -0.05606 -0.08782 12 2S -0.02201 -0.01606 -0.31441 -1.01926 -1.59694 13 3PX -0.00030 0.00104 -0.00342 0.00683 -0.00441 14 3PY -0.00140 0.00133 0.00126 0.01282 -0.00815 15 3PZ 0.00283 0.00217 0.01329 0.00045 -0.00049 16 4 H 1S 0.12689 -0.05618 0.04232 0.02508 -0.04828 17 2S 1.43726 -0.63633 0.43320 0.04764 -0.09168 18 3PX -0.00318 -0.00752 0.00007 -0.00127 -0.00065 19 3PY -0.00411 0.00153 -0.00222 -0.00013 0.00014 20 3PZ -0.00540 0.00240 0.00390 -0.00853 0.01642 21 5 H 1S -0.11209 -0.08180 0.04232 0.02927 0.04586 22 2S -1.26972 -0.92655 0.43321 0.05558 0.08708 23 3PX 0.00557 -0.00070 -0.00180 -0.00106 -0.00041 24 3PY 0.00228 -0.00724 0.00079 -0.00037 0.00175 25 3PZ 0.00471 0.00306 0.00403 -0.00997 -0.01551 26 6 H 1S -0.01479 0.13797 0.04232 -0.05435 0.00242 27 2S -0.16755 1.56288 0.43323 -0.10320 0.00460 28 3PX -0.00470 0.00344 0.00175 -0.00084 -0.00072 29 3PY 0.00660 0.00341 0.00091 -0.00127 0.00127 30 3PZ 0.00091 -0.00555 0.00403 0.01842 -0.00077 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 -0.18016 -0.37352 0.00063 -0.00493 -0.00277 34 2PY 0.37315 -0.18002 -0.01456 -0.00276 0.00492 35 2PZ 0.01663 -0.00715 0.33352 -0.00010 0.00022 36 3S 0.00002 -0.00001 0.17942 0.00001 -0.00002 37 3PX -0.43390 -0.89959 0.00153 -0.16895 -0.09488 38 3PY 0.89870 -0.43356 -0.03499 -0.09480 0.16878 39 3PZ 0.04006 -0.01721 0.80136 -0.00380 0.00754 40 4XX -0.01179 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0.00000 0.00000 0.00022 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58889 3 3PX 0.00108 4 3PY 0.00352 5 3PZ 0.00101 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00292 9 3PY 0.00184 10 3PZ 0.00085 11 3 H 1S 0.52246 12 2S 0.58888 13 3PX 0.00307 14 3PY 0.00169 15 3PZ 0.00085 16 4 H 1S 0.50803 17 2S 0.16573 18 3PX 0.00417 19 3PY 0.01299 20 3PZ 0.00681 21 5 H 1S 0.50803 22 2S 0.16573 23 3PX 0.01123 24 3PY 0.00629 25 3PZ 0.00645 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.01070 29 3PY 0.00681 30 3PZ 0.00646 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80878 34 2PY 0.80899 35 2PZ 0.92281 36 3S 0.84749 37 3PX 0.43256 38 3PY 0.43283 39 3PZ 0.57260 40 4XX -0.01099 41 4YY -0.01147 42 4ZZ -0.01306 43 4XY 0.00510 44 4XZ 0.00761 45 4YZ 0.00857 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60232 49 2PY 0.60178 50 2PZ 0.31584 51 3S 0.33514 52 3PX 0.25533 53 3PY 0.25492 54 3PZ 0.04313 55 4XX 0.01262 56 4YY 0.01223 57 4ZZ 0.00898 58 4XY 0.00989 59 4XZ 0.00250 60 4YZ 0.00325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766719 -0.020037 -0.020039 0.003399 -0.001439 -0.001439 2 H -0.020037 0.766712 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020039 -0.020038 0.766715 -0.001439 0.003400 -0.001439 4 H 0.003399 -0.001439 -0.001439 0.418970 -0.021358 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021358 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418970 7 N -0.027546 -0.027545 -0.027546 0.338484 0.338484 0.338484 8 B 0.417343 0.417343 0.417343 -0.017534 -0.017535 -0.017535 7 8 1 H -0.027546 0.417343 2 H -0.027545 0.417343 3 H -0.027546 0.417343 4 H 0.338484 -0.017534 5 H 0.338484 -0.017535 6 H 0.338484 -0.017535 7 N 6.475927 0.182844 8 B 0.182844 3.582086 Mulliken charges: 1 1 H -0.116962 2 H -0.116957 3 H -0.116957 4 H 0.302272 5 H 0.302273 6 H 0.302273 7 N -0.591586 8 B 0.035644 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315232 8 B -0.315232 APT charges: 1 1 H -0.235360 2 H -0.235390 3 H -0.235398 4 H 0.180583 5 H 0.180585 6 H 0.180587 7 N -0.363322 8 B 0.527715 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178433 8 B -0.178433 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0106 Y= 0.2427 Z= -5.5599 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5761 ZZ= -16.1072 XY= 0.0000 XZ= -0.0010 YZ= 0.0232 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1767 ZZ= -0.3544 XY= 0.0000 XZ= -0.0010 YZ= 0.0232 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2019 YYY= -0.5192 ZZZ= -18.3875 XYY= 0.1400 XXY= 1.9363 XXZ= -8.0316 XZZ= -0.0042 YZZ= 0.0924 YYZ= -8.1590 XYZ= 0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2959 YYYY= -34.5701 ZZZZ= -106.5847 XXXY= -0.0048 XXXZ= 0.0072 YYYX= 0.0145 YYYZ= 2.3537 ZZZX= -0.0690 ZZZY= 1.5797 XXYY= -11.3874 XXZZ= -23.5687 YYZZ= -23.4551 XXYZ= -0.2507 YYXZ= -0.0994 ZZXY= -0.0027 N-N= 4.043498987128D+01 E-N=-2.729565550900D+02 KE= 8.236639186618D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413430 21.956809 2 O -6.674654 10.799454 3 O -0.947389 1.854137 4 O -0.547840 1.347939 5 O -0.547839 1.347937 6 O -0.503767 1.216545 7 O -0.346819 1.213968 8 O -0.266990 0.723204 9 O -0.266989 0.723205 10 V 0.028116 1.063502 11 V 0.105802 1.056161 12 V 0.105803 1.056159 13 V 0.185676 1.078818 14 V 0.220633 0.666547 15 V 0.220634 0.666551 16 V 0.249557 1.207404 17 V 0.455001 1.389710 18 V 0.455003 1.389707 19 V 0.478553 1.641509 20 V 0.652939 1.724199 21 V 0.652941 1.724201 22 V 0.668621 2.060969 23 V 0.788715 2.228189 24 V 0.801333 2.818012 25 V 0.801333 2.818011 26 V 0.887372 2.302799 27 V 0.956545 2.076314 28 V 0.956545 2.076312 29 V 0.999418 2.325147 30 V 1.184979 2.115826 31 V 1.184980 2.115830 32 V 1.441474 2.589153 33 V 1.549008 2.505685 34 V 1.549009 2.505685 35 V 1.660682 2.851518 36 V 1.760701 2.729964 37 V 1.760704 2.729965 38 V 2.005153 2.906545 39 V 2.086578 2.772312 40 V 2.180918 3.442021 41 V 2.180922 3.442025 42 V 2.270284 3.109382 43 V 2.270285 3.109383 44 V 2.294350 3.614711 45 V 2.443094 3.301690 46 V 2.443095 3.301693 47 V 2.447990 3.174359 48 V 2.691518 3.490051 49 V 2.691520 3.490050 50 V 2.724471 3.721899 51 V 2.906413 3.974053 52 V 2.906419 3.974058 53 V 3.040190 4.391613 54 V 3.163383 5.630172 55 V 3.218766 4.592791 56 V 3.218766 4.592793 57 V 3.401669 5.212710 58 V 3.401673 5.212730 59 V 3.637071 7.738856 60 V 4.113348 9.217332 Total kinetic energy from orbitals= 8.236639186618D+01 Exact polarizability: 24.110 0.000 24.107 -0.002 0.051 22.956 Approx polarizability: 31.244 0.000 31.235 -0.009 0.214 26.352 ******************************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 frequency Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05827 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00001 2.33219 4 H 1 py Ryd( 2p) 0.00027 2.88780 5 H 1 pz Ryd( 2p) 0.00009 2.35156 6 H 2 S Val( 1S) 1.05827 0.04387 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00021 2.74373 9 H 2 py Ryd( 2p) 0.00010 2.49837 10 H 2 pz Ryd( 2p) 0.00008 2.32945 11 H 3 S Val( 1S) 1.05827 0.04387 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00023 2.77710 14 H 3 py Ryd( 2p) 0.00008 2.46525 15 H 3 pz Ryd( 2p) 0.00008 2.32920 16 H 4 S Val( 1S) 0.56150 0.09976 17 H 4 S Ryd( 2S) 0.00110 0.55199 18 H 4 px Ryd( 2p) 0.00022 2.29855 19 H 4 py Ryd( 2p) 0.00056 2.89278 20 H 4 pz Ryd( 2p) 0.00031 2.39621 21 H 5 S Val( 1S) 0.56150 0.09976 22 H 5 S Ryd( 2S) 0.00110 0.55198 23 H 5 px Ryd( 2p) 0.00049 2.77832 24 H 5 py Ryd( 2p) 0.00030 2.44438 25 H 5 pz Ryd( 2p) 0.00030 2.36485 26 H 6 S Val( 1S) 0.56150 0.09976 27 H 6 S Ryd( 2S) 0.00110 0.55198 28 H 6 px Ryd( 2p) 0.00047 2.74198 29 H 6 py Ryd( 2p) 0.00032 2.48036 30 H 6 pz Ryd( 2p) 0.00030 2.36522 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 1.39020 34 N 7 S Ryd( 4S) 0.00000 3.83676 35 N 7 px Val( 2p) 1.44429 -0.27996 36 N 7 px Ryd( 3p) 0.00046 0.76248 37 N 7 py Val( 2p) 1.44464 -0.28000 38 N 7 py Ryd( 3p) 0.00047 0.76255 39 N 7 pz Val( 2p) 1.62676 -0.30114 40 N 7 pz Ryd( 3p) 0.00336 0.79989 41 N 7 dxy Ryd( 3d) 0.00034 2.41136 42 N 7 dxz Ryd( 3d) 0.00107 2.13826 43 N 7 dyz Ryd( 3d) 0.00115 2.18830 44 N 7 dx2y2 Ryd( 3d) 0.00024 2.36246 45 N 7 dz2 Ryd( 3d) 0.00005 2.30000 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) 0.95392 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44952 52 B 8 py Val( 2p) 0.95288 0.11547 53 B 8 py Ryd( 3p) 0.00097 0.44959 54 B 8 pz Val( 2p) 0.40630 0.09579 55 B 8 pz Ryd( 3p) 0.00133 0.48323 56 B 8 dxy Ryd( 3d) 0.00094 1.99777 57 B 8 dxz Ryd( 3d) 0.00007 1.68984 58 B 8 dyz Ryd( 3d) 0.00010 1.71931 59 B 8 dx2y2 Ryd( 3d) 0.00091 1.96983 60 B 8 dz2 Ryd( 3d) 0.00142 1.93747 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05879 0.00000 1.05827 0.00052 1.05879 H 2 -0.05878 0.00000 1.05827 0.00052 1.05878 H 3 -0.05878 0.00000 1.05827 0.00052 1.05878 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 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( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) 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. (1.99085) BD ( 1) H 1 - B 8 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0005 -0.0158 -0.0087 ( 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 -0.0262 0.0003 0.8050 -0.0076 0.2614 0.0151 -0.0016 -0.0002 0.0063 -0.0251 -0.0153 2. (1.99085) BD ( 1) H 2 - B 8 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0137 0.0089 -0.0076 ( 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 -0.6926 0.0059 -0.4404 0.0030 0.2083 0.0156 0.0229 -0.0025 -0.0014 0.0111 -0.0158 3. (1.99085) BD ( 1) H 3 - B 8 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0143 0.0080 -0.0076 ( 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 0.7201 -0.0061 -0.3942 0.0026 0.2076 0.0156 -0.0212 0.0025 -0.0013 0.0140 -0.0158 4. (1.99648) BD ( 1) H 4 - N 7 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0010 -0.0309 -0.0062 ( 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 -0.0260 -0.0005 0.7999 0.0144 0.3788 0.0052 0.0007 0.0007 -0.0204 0.0105 0.0005 5. (1.99648) BD ( 1) H 5 - N 7 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0275 0.0149 -0.0042 ( 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 0.7203 0.0129 -0.3993 -0.0071 0.3250 0.0042 0.0102 -0.0171 0.0094 -0.0059 0.0028 6. (1.99648) BD ( 1) H 6 - N 7 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0265 -0.0167 0.0042 ( 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 0.6924 0.0124 0.4455 0.0079 -0.3257 -0.0042 0.0109 -0.0164 -0.0105 0.0045 -0.0028 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 0.0015 -0.0001 -0.0350 0.0019 0.8022 -0.0434 0.0000 0.0000 0.0002 0.0000 -0.0024 ( 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 -0.0018 -0.0001 0.0400 0.0011 -0.9166 -0.0261 0.0000 0.0002 -0.0038 -0.0001 0.0505 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. (0.00014) RY*( 1) H 1 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0014 0.0403 -0.1368 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00001) RY*( 3) H 1 s( 0.18%)p99.99( 99.82%) 13. (0.00001) RY*( 4) H 1 s( 1.88%)p52.15( 98.12%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0294 -0.0121 -0.1390 15. (0.00001) RY*( 2) H 2 s( 0.10%)p99.99( 99.90%) 16. (0.00001) RY*( 3) H 2 s( 0.02%)p99.99( 99.98%) 17. (0.00001) RY*( 4) H 2 s( 1.94%)p50.52( 98.06%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0300 -0.0101 -0.1391 19. (0.00001) RY*( 2) H 3 s( 0.11%)p99.99( 99.89%) 20. (0.00001) RY*( 3) H 3 s( 0.02%)p99.99( 99.98%) 21. (0.00001) RY*( 4) H 3 s( 1.94%)p50.51( 98.06%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0019 0.0543 -0.2921 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9995 0.0327 -0.0004 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.0063 -0.1795 0.9378 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0360 -0.0067 -0.2948 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4715 0.8811 0.0375 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1203 0.0240 0.9469 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0358 -0.0091 -0.2947 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5280 0.8484 0.0379 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1193 0.0320 0.9468 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 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 -0.0001 -0.0012 0.0015 0.0267 -0.0349 -0.6127 0.0000 -0.0005 0.0115 0.0003 -0.1531 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 0.0258 0.0561 0.0001 0.0003 0.0000 -0.0001 -0.2618 0.9629 0.0043 0.0226 -0.0029 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0003 0.0257 0.0561 0.0011 0.0024 -0.0184 -0.0050 0.9793 -0.1769 0.0738 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( 0.32%)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( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.31( 0.58%)d52.76( 97.57%) 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 0.9614 0.0000 0.0016 0.0000 -0.0018 0.1368 -0.2379 -0.0001 -0.0127 0.0008 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 0.0133 0.9605 0.0006 0.0419 0.0117 0.0007 -0.2482 0.1156 -0.0186 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1224 0.0001 -0.0018 -0.0020 0.0421 0.0470 -0.9651 0.0000 0.0007 -0.0162 -0.0004 0.2142 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( 2.09%)d46.75( 97.91%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.55%)d17.03( 94.45%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 6.28%)d14.92( 93.72%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.36%)d72.44( 98.64%) 53. (0.00000) RY*(10) B 8 s( 0.74%)p 6.84( 5.08%)d99.99( 94.18%) 54. (0.00206) BD*( 1) H 1 - B 8 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0005 0.0158 0.0087 ( 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 0.0262 -0.0003 -0.8050 0.0076 -0.2614 -0.0151 0.0016 0.0002 -0.0063 0.0251 0.0153 55. (0.00206) BD*( 1) H 2 - B 8 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0137 -0.0089 0.0076 ( 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 0.6926 -0.0059 0.4404 -0.0030 -0.2083 -0.0156 -0.0229 0.0025 0.0014 -0.0111 0.0158 56. (0.00206) BD*( 1) H 3 - B 8 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0143 -0.0080 0.0076 ( 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 -0.7201 0.0061 0.3942 -0.0026 -0.2076 -0.0156 0.0212 -0.0025 0.0013 -0.0140 0.0158 57. (0.00812) BD*( 1) H 4 - N 7 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0010 -0.0309 -0.0062 ( 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 -0.0260 -0.0005 0.7999 0.0144 0.3788 0.0052 0.0007 0.0007 -0.0204 0.0105 0.0005 58. (0.00812) BD*( 1) H 5 - N 7 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0275 0.0149 -0.0042 ( 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 0.7203 0.0129 -0.3993 -0.0071 0.3250 0.0042 0.0102 -0.0171 0.0094 -0.0059 0.0028 59. (0.00812) BD*( 1) H 6 - N 7 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0265 -0.0167 0.0042 ( 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 0.6924 0.0124 0.4455 0.0079 -0.3257 -0.0042 0.0109 -0.0164 -0.0105 0.0045 -0.0028 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 -0.0015 0.0001 0.0350 -0.0019 -0.8022 0.0434 0.0000 0.0000 -0.0002 0.0000 0.0024 ( 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 0.0018 0.0001 -0.0400 -0.0011 0.9166 0.0261 0.0000 -0.0002 0.0038 0.0001 -0.0505 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 8 107.1 271.9 -- -- -- 70.9 91.9 2.0 2. BD ( 1) H 2 - B 8 103.4 32.4 -- -- -- 74.6 212.5 2.0 3. BD ( 1) H 3 - B 8 103.3 151.3 -- -- -- 74.7 331.3 2.0 4. BD ( 1) H 4 - N 7 66.5 91.9 -- -- -- 115.2 271.9 1.7 5. BD ( 1) H 5 - N 7 70.3 331.1 -- -- -- 111.4 151.0 1.7 6. BD ( 1) H 6 - N 7 70.2 212.7 -- -- -- 111.5 32.8 1.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 8 / 57. BD*( 1) H 4 - N 7 2.15 0.76 0.036 1. BD ( 1) H 1 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 8 / 59. BD*( 1) H 6 - N 7 2.15 0.76 0.036 2. BD ( 1) H 2 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 8 / 58. BD*( 1) H 5 - N 7 2.15 0.76 0.036 3. BD ( 1) H 3 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 7 / 45. RY*( 2) B 8 0.52 1.22 0.023 4. BD ( 1) H 4 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 7. BD ( 1) N 7 - B 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 57. BD*( 1) H 4 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 58. BD*( 1) H 5 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 59. BD*( 1) H 6 - 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 - B 8 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 8 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 8 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 7 1.99648 -0.67477 60(g),45(v) 5. BD ( 1) H 5 - N 7 1.99648 -0.67477 60(g) 6. BD ( 1) H 6 - N 7 1.99648 -0.67477 60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 57(g),58(g),59(g),22(v) 26(v),30(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 0.00014 0.83237 11. RY*( 2) H 1 0.00001 2.33220 12. RY*( 3) H 1 0.00001 2.89067 13. RY*( 4) H 1 0.00001 2.31624 14. RY*( 1) H 2 0.00014 0.83238 15. RY*( 2) H 2 0.00001 2.74548 16. RY*( 3) H 2 0.00001 2.49866 17. RY*( 4) H 2 0.00001 2.29495 18. RY*( 1) H 3 0.00014 0.83238 19. RY*( 2) H 3 0.00001 2.77894 20. RY*( 3) H 3 0.00001 2.46545 21. RY*( 4) H 3 0.00001 2.29472 22. RY*( 1) H 4 0.00119 0.72002 23. RY*( 2) H 4 0.00022 2.29792 24. RY*( 3) H 4 0.00021 2.15135 25. RY*( 4) H 4 0.00001 2.96011 26. RY*( 1) H 5 0.00119 0.71999 27. RY*( 2) H 5 0.00022 2.29792 28. RY*( 3) H 5 0.00021 2.15137 29. RY*( 4) H 5 0.00001 2.96012 30. RY*( 1) H 6 0.00119 0.71999 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15137 33. RY*( 4) H 6 0.00001 2.96012 34. RY*( 1) N 7 0.00048 1.25773 35. RY*( 2) N 7 0.00032 2.28892 36. RY*( 3) N 7 0.00032 2.28890 37. RY*( 4) N 7 0.00003 0.95480 38. RY*( 5) N 7 0.00000 3.82320 39. RY*( 6) N 7 0.00000 2.25284 40. RY*( 7) N 7 0.00000 0.76440 41. RY*( 8) N 7 0.00000 0.76575 42. RY*( 9) N 7 0.00000 2.25160 43. RY*( 10) N 7 0.00000 2.29881 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 3.51456 49. RY*( 6) B 8 0.00000 1.96090 50. RY*( 7) B 8 0.00000 1.62181 51. RY*( 8) B 8 0.00000 1.64980 52. RY*( 9) B 8 0.00000 1.93413 53. RY*( 10) B 8 0.00000 1.83473 54. BD*( 1) H 1 - B 8 0.00206 0.48687 55. BD*( 1) H 2 - B 8 0.00206 0.48687 56. BD*( 1) H 3 - B 8 0.00206 0.48687 57. BD*( 1) H 4 - N 7 0.00812 0.41799 58. BD*( 1) H 5 - N 7 0.00812 0.41800 59. BD*( 1) H 6 - N 7 0.00812 0.41800 60. BD*( 1) N 7 - B 8 0.00526 0.26754 ------------------------------- 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 --- -10.6991 -0.0007 -0.0006 0.0004 19.2888 43.1695 Low frequencies --- 266.2061 632.1749 638.3865 Diagonal vibrational polarizability: 2.5466136 2.5521861 5.0226823 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 -- 266.2029 632.1746 638.3862 Red. masses -- 1.0078 4.9960 1.0454 Frc consts -- 0.0421 1.1764 0.2510 IR Inten -- 0.0000 14.0447 3.5694 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 -0.01 0.00 0.00 -0.03 -0.27 0.02 -0.13 0.45 2 1 0.19 -0.31 -0.01 0.03 0.02 -0.30 0.03 -0.13 -0.20 3 1 0.17 0.32 0.01 -0.03 0.02 -0.29 -0.01 -0.13 -0.26 4 1 -0.45 -0.01 0.00 0.00 -0.03 0.38 0.02 -0.20 0.57 5 1 0.21 0.39 0.02 0.00 -0.02 0.35 0.00 -0.19 -0.34 6 1 0.24 -0.38 -0.02 0.00 -0.02 0.34 0.04 -0.19 -0.27 7 7 0.00 0.00 0.00 0.00 -0.01 0.36 0.00 0.05 0.00 8 5 0.00 0.00 0.00 0.00 0.02 -0.48 0.00 0.03 0.01 4 5 6 A A A Frequencies -- 639.9116 1069.1158 1069.4104 Red. masses -- 1.0452 1.3340 1.3347 Frc consts -- 0.2522 0.8983 0.8993 IR Inten -- 3.5438 40.4102 40.5441 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.01 -0.03 0.07 -0.06 0.58 0.15 0.03 -0.26 2 1 0.12 -0.02 0.41 0.08 -0.14 -0.07 0.04 -0.02 0.62 3 1 0.12 0.05 -0.38 -0.02 -0.08 -0.51 0.08 0.12 -0.37 4 1 0.21 0.02 -0.04 -0.06 0.08 -0.41 -0.12 -0.04 0.18 5 1 0.18 0.06 -0.48 -0.01 0.08 0.36 -0.08 -0.08 0.26 6 1 0.18 -0.02 0.53 -0.06 0.11 0.05 -0.07 -0.01 -0.44 7 7 -0.05 0.00 0.00 0.05 -0.09 0.00 0.09 0.05 0.00 8 5 -0.03 0.00 0.00 -0.06 0.12 0.01 -0.12 -0.06 0.00 7 8 9 A A A Frequencies -- 1196.2651 1203.7355 1203.7899 Red. masses -- 1.1450 1.0613 1.0607 Frc consts -- 0.9654 0.9060 0.9056 IR Inten -- 108.9309 3.6041 3.4835 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.19 0.53 0.28 -0.13 0.27 0.70 0.08 -0.11 2 1 0.16 0.05 0.55 -0.33 0.36 -0.19 0.24 -0.53 -0.21 3 1 -0.16 0.05 0.55 0.37 0.65 0.00 -0.06 0.15 0.28 4 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.02 0.00 0.01 5 1 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 6 1 0.00 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.01 7 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 0.00 0.01 -0.11 -0.02 -0.07 -0.01 -0.07 0.02 0.00 10 11 12 A A A Frequencies -- 1329.1355 1676.2624 1676.4577 Red. masses -- 1.1791 1.0557 1.0555 Frc consts -- 1.2273 1.7477 1.7478 IR Inten -- 113.5503 27.5983 27.5307 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 3 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.01 4 1 0.01 -0.23 0.52 -0.18 -0.16 0.27 0.73 -0.02 0.07 5 1 -0.19 0.08 0.54 0.34 0.43 -0.18 0.15 0.50 0.23 6 1 0.18 0.09 0.54 -0.41 0.59 -0.05 -0.01 -0.24 -0.29 7 7 0.00 0.00 -0.11 0.02 -0.06 0.00 -0.06 -0.02 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 2470.3208 2530.2110 2530.4468 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6739 4.2157 4.2164 IR Inten -- 67.1995 231.3022 231.3498 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.55 0.17 -0.03 0.76 0.25 -0.01 -0.10 -0.03 2 1 -0.47 -0.30 0.14 0.41 0.25 -0.12 0.52 0.34 -0.16 3 1 0.49 -0.27 0.14 -0.27 0.13 -0.08 0.64 -0.35 0.18 4 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.01 -0.10 0.00 -0.10 0.01 0.00 16 17 18 A A A Frequencies -- 3462.4353 3579.3069 3579.3843 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2541 8.2435 8.2438 IR Inten -- 2.5088 27.9172 27.9220 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 -0.02 0.54 0.20 -0.03 0.74 0.31 -0.01 -0.09 -0.04 5 1 0.48 -0.27 0.17 -0.27 0.13 -0.10 0.62 -0.35 0.25 6 1 -0.47 -0.30 0.17 0.40 0.24 -0.16 0.51 0.34 -0.21 7 7 0.00 0.00 -0.04 -0.01 -0.08 0.00 -0.08 0.01 0.00 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 -- 24.56478 103.13218 103.13224 X 0.00191 0.00000 1.00000 Y -0.04362 0.99905 0.00008 Z 0.99905 0.04362 -0.00191 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46864 17.49930 17.49929 Zero-point vibrational energy 183943.5 (Joules/Mol) 43.96355 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.01 909.56 918.49 920.69 1538.22 (Kelvin) 1538.64 1721.16 1731.90 1731.98 1912.33 2411.76 2412.05 3554.24 3640.40 3640.74 4981.67 5149.82 5149.93 Zero-point correction= 0.070060 (Hartree/Particle) Thermal correction to Energy= 0.073901 Thermal correction to Enthalpy= 0.074845 Thermal correction to Gibbs Free Energy= 0.046564 Sum of electronic and zero-point Energies= -83.154628 Sum of electronic and thermal Energies= -83.150788 Sum of electronic and thermal Enthalpies= -83.149844 Sum of electronic and thermal Free Energies= -83.178124 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.373 12.007 59.522 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.596 6.045 3.093 Vibration 1 0.672 1.735 1.621 Q Log10(Q) Ln(Q) Total Bot 0.382016D-21 -21.417919 -49.316581 Total V=0 0.642023D+11 10.807551 24.885305 Vib (Bot) 0.970377D-32 -32.013059 -73.712794 Vib (Bot) 1 0.727391D+00 -0.138232 -0.318292 Vib (V=0) 0.163084D+01 0.212410 0.489093 Vib (V=0) 1 0.138266D+01 0.140717 0.324013 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000042409 0.000114432 0.000003859 2 1 0.000037602 -0.000055360 -0.000095944 3 1 0.000043693 -0.000055178 0.000098101 4 1 -0.000058797 -0.000108024 -0.000001542 5 1 -0.000055004 0.000048055 -0.000086949 6 1 -0.000049389 0.000050767 0.000086408 7 7 0.000067268 0.000013671 0.000002238 8 5 -0.000027783 -0.000008363 -0.000006170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114432 RMS 0.000060989 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 0.01754 0.01763 0.04247 0.05831 Eigenvalues --- 0.05836 0.08907 0.08909 0.12353 0.14024 Eigenvalues --- 0.14029 0.19802 0.30415 0.50804 0.50814 Eigenvalues --- 0.61159 0.94696 0.94699 Angle between quadratic step and forces= 49.68 degrees. Linear search not attempted -- first point. TrRot= 0.000006 -0.000003 -0.000005 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34658 0.00004 0.00000 0.00050 0.00050 -2.34608 Y1 -2.21270 0.00011 0.00000 0.00048 0.00048 -2.21222 Z1 -0.02448 0.00000 0.00000 0.00028 0.00028 -0.02420 X2 -2.34656 0.00004 0.00000 0.00052 0.00052 -2.34604 Y2 1.08516 -0.00006 0.00000 -0.00006 -0.00006 1.08510 Z2 1.92850 -0.00010 0.00000 -0.00052 -0.00053 1.92797 X3 -2.34657 0.00004 0.00000 0.00057 0.00058 -2.34599 Y3 1.12756 -0.00006 0.00000 -0.00038 -0.00038 1.12718 Z3 -1.90401 0.00010 0.00000 0.00033 0.00032 -1.90369 X4 2.07263 -0.00006 0.00000 -0.00064 -0.00064 2.07199 Y4 1.79657 -0.00011 0.00000 -0.00016 -0.00016 1.79641 Z4 0.01987 0.00000 0.00000 0.00024 0.00024 0.02011 X5 2.07266 -0.00006 0.00000 -0.00060 -0.00060 2.07206 Y5 -0.91549 0.00005 0.00000 -0.00016 -0.00016 -0.91565 Z5 1.54593 -0.00009 0.00000 -0.00027 -0.00028 1.54565 X6 2.07265 -0.00005 0.00000 -0.00051 -0.00050 2.07215 Y6 -0.88107 0.00005 0.00000 0.00032 0.00032 -0.88075 Z6 -1.56580 0.00009 0.00000 0.00001 0.00000 -1.56580 X7 1.38189 0.00007 0.00000 -0.00025 -0.00025 1.38164 Y7 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 Z7 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 X8 -1.77029 -0.00003 0.00000 0.00038 0.00038 -1.76991 Y8 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 Z8 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000639 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-1.730891D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JKO116|02 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |bh3nh3 frequency||0,1|H,-1.241757,-1.170911,-0.012954|H,-1.241748,0.5 7424,1.020516|H,-1.24175,0.596677,-1.007561|H,1.096789,0.950705,0.0105 15|H,1.096802,-0.484454,0.818071|H,1.0968,-0.466241,-0.828587|N,0.7312 65,-0.000001,0.|B,-0.936799,-0.000001,0.||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-83.2246884|RMSD=6.331e-009|RMSF=6.099e-005|ZeroPoint=0.0700 604|Thermal=0.0739006|Dipole=2.1895016,0.0000095,0.0000049|DipoleDeriv =-0.1964415,0.0138233,0.0001547,-0.0880288,-0.4050782,-0.0033371,-0.00 09798,-0.003314,-0.10456,-0.1964515,-0.0067829,-0.0120674,0.0431559,-0 .1768324,-0.1284532,0.076706,-0.1284475,-0.3328857,-0.1964516,-0.00706 24,0.0119187,0.04484,-0.1826092,0.1317693,-0.0757348,0.1317422,-0.3271 323,0.1660197,-0.060592,-0.0006838,-0.0372028,0.1719108,-0.0003502,-0. 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 02 15:25:16 2018.