Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8148. 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 23-May-2018 ****************************************** %chk=H:\3rdyearlab\NH3-BH3\rf116_nh3bh3_opt_frequency.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; -------------------------- NH3 BH3 Frequency Analysis -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00124 H -1.09679 -0.47645 -0.82276 H -1.0968 -0.47431 0.824 H 1.24175 -1.17099 0.00153 H 1.24175 0.58417 -1.01486 H 1.24175 0.58681 1.01334 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 -0.001235 2 1 0 -1.096793 -0.476451 -0.822764 3 1 0 -1.096795 -0.474311 0.823998 4 1 0 1.241745 -1.170986 0.001528 5 1 0 1.241752 0.584168 -1.014865 6 1 0 1.241753 0.586814 1.013337 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 1.646763 1.646763 0.000000 4 H 3.157626 2.574994 2.574992 0.000000 5 H 2.575008 2.574997 3.157625 2.028206 0.000000 6 H 2.575005 3.157625 2.575003 2.028206 2.028204 7 N 1.018604 1.018605 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 -0.105026 -1.048458 -0.998309 2 1 0 -0.782647 0.445894 -1.138219 3 1 0 0.855896 0.281557 -1.138011 4 1 0 0.128307 1.280672 1.120963 5 1 0 -1.055205 -0.357409 1.293041 6 1 0 0.962874 -0.559822 1.293301 7 7 0 -0.007062 -0.071344 -0.727744 8 5 0 0.009047 0.091394 0.932288 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684684 17.4992529 17.4992489 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349523390 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) = -83.2246886371 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 1.87D+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 1.05D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.06D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 2.94D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.34D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 9.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 23.73 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 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 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 -0.26651 -0.06374 2 2S -0.00040 0.00134 0.01201 -0.15035 -0.03596 3 3PX -0.00001 0.00002 0.00188 -0.00378 0.01155 4 3PY -0.00008 0.00015 0.01880 -0.00935 -0.00348 5 3PZ -0.00002 0.00021 0.00345 -0.00544 -0.00130 6 2 H 1S 0.00022 0.00012 0.13830 0.18846 -0.19894 7 2S -0.00040 0.00134 0.01201 0.10631 -0.11223 8 3PX -0.00006 0.00011 0.01504 0.01042 -0.00068 9 3PY 0.00004 -0.00005 -0.01022 0.00384 0.01025 10 3PZ -0.00004 0.00023 0.00616 0.00404 -0.00577 11 3 H 1S 0.00022 0.00012 0.13830 0.07806 0.26268 12 2S -0.00040 0.00134 0.01201 0.04403 0.14818 13 3PX 0.00007 -0.00012 -0.01677 -0.00721 -0.00668 14 3PY 0.00003 -0.00003 -0.00703 0.00968 -0.00620 15 3PZ -0.00004 0.00023 0.00616 0.00099 0.00697 16 4 H 1S 0.00004 -0.00063 0.00783 0.01963 0.00469 17 2S 0.00008 0.00507 0.00792 0.01881 0.00450 18 3PX 0.00000 -0.00003 -0.00014 -0.00026 0.00087 19 3PY -0.00001 -0.00030 -0.00141 -0.00046 -0.00020 20 3PZ 0.00002 -0.00006 -0.00070 -0.00053 -0.00013 21 5 H 1S 0.00004 -0.00063 0.00783 -0.00575 -0.01935 22 2S 0.00008 0.00507 0.00792 -0.00551 -0.01854 23 3PX 0.00001 0.00027 0.00121 -0.00047 -0.00028 24 3PY 0.00001 0.00011 0.00047 0.00076 -0.00035 25 3PZ 0.00002 -0.00011 -0.00089 0.00010 0.00061 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01388 0.01465 27 2S 0.00008 0.00507 0.00792 -0.01330 0.01404 28 3PX -0.00001 -0.00024 -0.00110 0.00064 0.00010 29 3PY 0.00001 0.00016 0.00070 0.00040 0.00065 30 3PZ 0.00002 -0.00011 -0.00089 0.00037 -0.00050 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 -0.00001 0.00000 -0.00062 -0.06672 0.49029 34 2PY -0.00008 -0.00003 -0.00624 0.48803 0.06594 35 2PZ -0.00085 -0.00036 -0.06363 -0.04719 -0.01122 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00002 -0.00020 -0.03413 0.25078 38 3PY 0.00003 0.00017 -0.00204 0.24963 0.03373 39 3PZ 0.00033 0.00170 -0.02076 -0.02414 -0.00574 40 4XX -0.00828 -0.00020 -0.00880 0.01132 0.00490 41 4YY -0.00828 -0.00020 -0.00879 -0.01440 -0.00563 42 4ZZ -0.00847 -0.00058 -0.00783 0.00308 0.00073 43 4XY 0.00000 0.00000 0.00000 -0.00594 0.01105 44 4XZ 0.00000 0.00000 0.00001 0.00309 -0.02051 45 4YZ -0.00002 -0.00004 0.00011 -0.01759 -0.00207 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 -0.00001 -0.00040 -0.00639 0.04698 49 2PY -0.00002 -0.00014 -0.00405 0.04676 0.00632 50 2PZ -0.00021 -0.00145 -0.04132 -0.00452 -0.00108 51 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 52 3PX 0.00000 0.00001 0.00009 0.00024 -0.00179 53 3PY 0.00002 0.00013 0.00091 -0.00178 -0.00024 54 3PZ 0.00024 0.00133 0.00929 0.00017 0.00004 55 4XX 0.00000 -0.00921 -0.00343 -0.00070 -0.00045 56 4YY 0.00000 -0.00921 -0.00327 -0.00051 0.00016 57 4ZZ 0.00046 -0.00924 0.01328 0.00121 0.00029 58 4XY 0.00000 0.00000 0.00002 0.00041 -0.00153 59 4XZ 0.00001 0.00000 0.00019 0.00096 -0.00711 60 4YZ 0.00005 0.00000 0.00189 -0.00718 -0.00098 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 0.04085 0.05216 -0.06482 2 2S -0.03295 -0.06123 0.04299 0.05489 -0.84306 3 3PX -0.00053 -0.00020 -0.00129 0.00112 0.00121 4 3PY -0.00526 -0.00194 0.00067 0.00058 0.01202 5 3PZ 0.00875 0.01019 -0.00145 -0.00185 0.00124 6 2 H 1S -0.06601 -0.04112 0.02474 -0.06146 -0.06482 7 2S -0.03296 -0.06123 0.02604 -0.06467 -0.84305 8 3PX -0.00489 -0.00229 -0.00061 -0.00118 0.00969 9 3PY 0.00436 0.00268 -0.00161 0.00028 -0.00669 10 3PZ 0.00785 0.00976 -0.00068 0.00209 0.00299 11 3 H 1S -0.06601 -0.04112 -0.06560 0.00930 -0.06482 12 2S -0.03295 -0.06123 -0.06903 0.00979 -0.84307 13 3PX 0.00566 0.00277 0.00111 0.00056 -0.01083 14 3PY 0.00330 0.00217 0.00044 -0.00164 -0.00463 15 3PZ 0.00785 0.00976 0.00219 -0.00016 0.00299 16 4 H 1S 0.10019 -0.13724 0.16764 0.21403 0.01760 17 2S 0.07595 -0.14668 0.19615 0.25043 -0.10497 18 3PX -0.00076 0.00059 0.00388 -0.00380 -0.00012 19 3PY -0.00753 0.00586 -0.00413 -0.00440 -0.00120 20 3PZ -0.00222 -0.00124 -0.00270 -0.00345 0.00474 21 5 H 1S 0.10019 -0.13724 -0.26918 0.03816 0.01760 22 2S 0.07595 -0.14668 -0.31496 0.04465 -0.10497 23 3PX 0.00664 -0.00546 -0.00530 -0.00150 0.00156 24 3PY 0.00270 -0.00251 -0.00109 0.00512 0.00113 25 3PZ -0.00330 -0.00036 0.00508 -0.00119 0.00449 26 6 H 1S 0.10019 -0.13724 0.10154 -0.25219 0.01760 27 2S 0.07595 -0.14668 0.11881 -0.29508 -0.10497 28 3PX -0.00597 0.00486 0.00122 0.00543 -0.00131 29 3PY 0.00397 -0.00355 0.00510 -0.00093 0.00142 30 3PZ -0.00330 -0.00036 -0.00237 0.00465 0.00449 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 0.00378 0.00367 -0.06071 0.03848 -0.00155 34 2PY 0.03815 0.03708 -0.03824 -0.06046 -0.01566 35 2PZ 0.38926 0.37824 0.00434 0.00555 -0.15974 36 3S 0.05278 0.22895 0.00000 0.00000 1.77329 37 3PX 0.00238 0.00247 -0.01970 0.01249 -0.00290 38 3PY 0.02404 0.02498 -0.01241 -0.01962 -0.02940 39 3PZ 0.24532 0.25480 0.00141 0.00180 -0.29988 40 4XX -0.00143 0.00033 -0.00399 -0.00374 -0.04114 41 4YY -0.00139 0.00023 0.00560 0.00581 -0.04102 42 4ZZ 0.00287 -0.01044 -0.00162 -0.00207 -0.02865 43 4XY 0.00000 -0.00001 -0.00274 0.00414 0.00001 44 4XZ 0.00005 -0.00012 0.01378 -0.00890 0.00014 45 4YZ 0.00049 -0.00122 0.00787 0.01271 0.00141 46 8 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 47 2S 0.24181 -0.16416 0.00000 0.00000 0.01916 48 2PX -0.00072 -0.00227 0.31617 -0.20040 0.00114 49 2PY -0.00723 -0.02292 0.19916 0.31487 0.01153 50 2PZ -0.07372 -0.23381 -0.02259 -0.02892 0.11755 51 3S 0.15366 -0.13998 0.00000 0.00000 0.21155 52 3PX -0.00012 -0.00048 0.13284 -0.08420 0.00216 53 3PY -0.00124 -0.00487 0.08368 0.13229 0.02182 54 3PZ -0.01266 -0.04972 -0.00949 -0.01215 0.22260 55 4XX -0.00312 -0.01771 -0.01587 -0.01369 -0.00123 56 4YY -0.00299 -0.01725 0.01637 0.01433 -0.00127 57 4ZZ 0.01015 0.03116 -0.00050 -0.00064 -0.00565 58 4XY 0.00001 0.00005 -0.01514 0.01809 0.00000 59 4XZ 0.00015 0.00055 0.00672 -0.00483 -0.00005 60 4YZ 0.00150 0.00553 0.00148 0.00324 -0.00050 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 -0.00824 0.13852 0.04232 0.04468 0.03104 2 2S -0.09336 1.56906 0.43321 0.08485 0.05896 3 3PX -0.00808 -0.00100 -0.00017 0.00058 -0.00132 4 3PY 0.00112 -0.00508 -0.00164 -0.00237 -0.00147 5 3PZ 0.00031 -0.00523 0.00417 -0.01502 -0.01044 6 2 H 1S -0.11584 -0.07640 0.04232 -0.04922 0.02318 7 2S -1.31217 -0.86538 0.43321 -0.09348 0.04401 8 3PX 0.00056 0.00608 -0.00163 0.00054 -0.00117 9 3PY -0.00541 0.00433 0.00158 0.00062 -0.00156 10 3PZ 0.00532 0.00268 0.00387 0.01673 -0.00774 11 3 H 1S 0.12408 -0.06212 0.04232 0.00454 -0.05421 12 2S 1.40552 -0.70368 0.43321 0.00863 -0.10295 13 3PX 0.00222 -0.00487 0.00191 0.00065 -0.00067 14 3PY 0.00451 0.00603 0.00123 -0.00141 0.00128 15 3PZ -0.00560 0.00203 0.00387 -0.00142 0.01838 16 4 H 1S 0.00043 -0.00728 -0.04528 -0.08557 -0.05944 17 2S -0.00161 0.02722 -0.31440 -1.55585 -1.08085 18 3PX 0.00214 0.00005 -0.00026 -0.00979 0.01409 19 3PY -0.00017 -0.00077 -0.00258 0.00094 -0.00145 20 3PZ 0.00021 -0.00352 0.01354 -0.00014 -0.00009 21 5 H 1S -0.00652 0.00327 -0.04528 -0.00870 0.10382 22 2S 0.02438 -0.01221 -0.31444 -0.15817 1.88786 23 3PX 0.00070 0.00064 0.00369 -0.00707 -0.00063 24 3PY -0.00104 -0.00167 0.00289 0.01559 0.00131 25 3PZ -0.00312 0.00177 0.01296 -0.00147 0.00005 26 6 H 1S 0.00609 0.00402 -0.04528 0.09426 -0.04438 27 2S -0.02276 -0.01501 -0.31441 1.71396 -0.80693 28 3PX 0.00100 -0.00084 -0.00305 0.00432 0.00909 29 3PY 0.00105 -0.00139 0.00356 0.00593 0.01260 30 3PZ 0.00289 0.00213 0.01296 -0.00047 -0.00140 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 -0.41435 0.01661 0.00322 0.00274 -0.00494 34 2PY 0.01692 0.41238 0.03257 -0.00491 -0.00272 35 2PZ 0.00236 -0.04059 0.33223 0.00045 0.00032 36 3S 0.00001 -0.00001 0.17941 -0.00002 0.00001 37 3PX -0.99792 0.04000 0.00775 0.09419 -0.16931 38 3PY 0.04076 0.99317 0.07825 -0.16860 -0.09358 39 3PZ 0.00569 -0.09775 0.79826 0.01560 0.01083 40 4XX 0.00320 -0.01214 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0.00000 0.00024 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.00426 4 3PY 0.01359 5 3PZ 0.00612 6 2 H 1S 0.50803 7 2S 0.16573 8 3PX 0.01019 9 3PY 0.00696 10 3PZ 0.00683 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.01165 14 3PY 0.00549 15 3PZ 0.00683 16 4 H 1S 0.52246 17 2S 0.58888 18 3PX 0.00110 19 3PY 0.00381 20 3PZ 0.00070 21 5 H 1S 0.52246 22 2S 0.58888 23 3PX 0.00318 24 3PY 0.00141 25 3PZ 0.00102 26 6 H 1S 0.52246 27 2S 0.58888 28 3PX 0.00278 29 3PY 0.00181 30 3PZ 0.00102 31 7 N 1S 1.99170 32 2S 0.78805 33 2PX 0.80879 34 2PY 0.80986 35 2PZ 0.92193 36 3S 0.84749 37 3PX 0.43258 38 3PY 0.43390 39 3PZ 0.57152 40 4XX -0.01102 41 4YY -0.00981 42 4ZZ -0.01295 43 4XY 0.00358 44 4XZ 0.00920 45 4YZ 0.00677 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60230 49 2PY 0.59959 50 2PZ 0.31805 51 3S 0.33515 52 3PX 0.25531 53 3PY 0.25331 54 3PZ 0.04477 55 4XX 0.01260 56 4YY 0.01296 57 4ZZ 0.00876 58 4XY 0.00886 59 4XZ 0.00358 60 4YZ 0.00272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418972 -0.021358 -0.021358 0.003400 -0.001439 -0.001439 2 H -0.021358 0.418970 -0.021358 -0.001439 -0.001439 0.003400 3 H -0.021358 -0.021358 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766706 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766709 -0.020037 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020037 0.766709 7 N 0.338484 0.338485 0.338485 -0.027547 -0.027546 -0.027546 8 B -0.017535 -0.017535 -0.017535 0.417346 0.417343 0.417344 7 8 1 H 0.338484 -0.017535 2 H 0.338485 -0.017535 3 H 0.338485 -0.017535 4 H -0.027547 0.417346 5 H -0.027546 0.417343 6 H -0.027546 0.417344 7 N 6.475920 0.182846 8 B 0.182846 3.582103 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302272 4 H -0.116952 5 H -0.116954 6 H -0.116954 7 N -0.591580 8 B 0.035623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315237 8 B -0.315237 APT charges: 1 1 H 0.180593 2 H 0.180594 3 H 0.180597 4 H -0.235382 5 H -0.235398 6 H -0.235389 7 N -0.363305 8 B 0.527689 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178480 8 B -0.178480 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0537 Y= -0.5429 Z= -5.5383 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5802 ZZ= -16.1031 XY= -0.0005 XZ= -0.0051 YZ= -0.0518 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1726 ZZ= -0.3503 XY= -0.0005 XZ= -0.0051 YZ= -0.0518 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2331 YYY= -3.8662 ZZZ= -18.3601 XYY= -0.5442 XXY= 0.7225 XXZ= -8.2220 XZZ= -0.0231 YZZ= -0.2330 YYZ= -7.8620 XYZ= 0.0366 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3119 YYYY= -34.6987 ZZZZ= -106.0308 XXXY= -0.0783 XXXZ= -0.5759 YYYX= 0.0402 YYYZ= -2.8088 ZZZX= -0.3452 ZZZY= -3.4879 XXYY= -11.6894 XXZZ= -23.2583 YYZZ= -23.6681 XXYZ= -1.9091 YYXZ= 0.1088 ZZXY= -0.0416 N-N= 4.043495233901D+01 E-N=-2.729564783618D+02 KE= 8.236638563176D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413430 21.956808 2 O -6.674655 10.799454 3 O -0.947388 1.854136 4 O -0.547839 1.347937 5 O -0.547839 1.347936 6 O -0.503766 1.216537 7 O -0.346818 1.213977 8 O -0.266991 0.723204 9 O -0.266991 0.723204 10 V 0.028115 1.063501 11 V 0.105802 1.056156 12 V 0.105803 1.056160 13 V 0.185677 1.078848 14 V 0.220632 0.666546 15 V 0.220632 0.666548 16 V 0.249556 1.207392 17 V 0.455001 1.389708 18 V 0.455002 1.389712 19 V 0.478555 1.641490 20 V 0.652939 1.724203 21 V 0.652941 1.724199 22 V 0.668620 2.060969 23 V 0.788713 2.228180 24 V 0.801331 2.818012 25 V 0.801333 2.818012 26 V 0.887370 2.302811 27 V 0.956545 2.076314 28 V 0.956546 2.076316 29 V 0.999418 2.325141 30 V 1.184979 2.115826 31 V 1.184981 2.115828 32 V 1.441476 2.589155 33 V 1.549008 2.505685 34 V 1.549009 2.505686 35 V 1.660680 2.851512 36 V 1.760699 2.729961 37 V 1.760701 2.729963 38 V 2.005152 2.906543 39 V 2.086577 2.772312 40 V 2.180918 3.442019 41 V 2.180919 3.442019 42 V 2.270286 3.109386 43 V 2.270287 3.109383 44 V 2.294349 3.614707 45 V 2.443094 3.301693 46 V 2.443094 3.301695 47 V 2.447985 3.174354 48 V 2.691516 3.490046 49 V 2.691517 3.490049 50 V 2.724466 3.721893 51 V 2.906416 3.974054 52 V 2.906418 3.974055 53 V 3.040189 4.391614 54 V 3.163384 5.630175 55 V 3.218764 4.592787 56 V 3.218767 4.592796 57 V 3.401667 5.212721 58 V 3.401668 5.212719 59 V 3.637070 7.738851 60 V 4.113346 9.217328 Total kinetic energy from orbitals= 8.236638563176D+01 Exact polarizability: 24.111 -0.001 24.099 -0.012 -0.113 22.965 Approx polarizability: 31.244 -0.005 31.197 -0.047 -0.476 26.389 ******************************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: NH3 BH3 Frequency Analysis Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55198 3 H 1 px Ryd( 2p) 0.00023 2.30446 4 H 1 py Ryd( 2p) 0.00057 2.94811 5 H 1 pz Ryd( 2p) 0.00030 2.33498 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) 0.00045 2.70823 9 H 2 py Ryd( 2p) 0.00033 2.48094 10 H 2 pz Ryd( 2p) 0.00031 2.39838 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55198 13 H 3 px Ryd( 2p) 0.00050 2.80609 14 H 3 py Ryd( 2p) 0.00027 2.38319 15 H 3 pz Ryd( 2p) 0.00031 2.39827 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 2.33756 19 H 4 py Ryd( 2p) 0.00031 2.92426 20 H 4 pz Ryd( 2p) 0.00006 2.30972 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) 0.00024 2.80394 24 H 5 py Ryd( 2p) 0.00005 2.41416 25 H 5 pz Ryd( 2p) 0.00009 2.35345 26 H 6 S Val( 1S) 1.05827 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00020 2.71144 29 H 6 py Ryd( 2p) 0.00009 2.50657 30 H 6 pz Ryd( 2p) 0.00009 2.35354 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) 1.44431 -0.27996 36 N 7 px Ryd( 3p) 0.00047 0.76248 37 N 7 py Val( 2p) 1.44603 -0.28016 38 N 7 py Ryd( 3p) 0.00049 0.76283 39 N 7 pz Val( 2p) 1.62535 -0.30097 40 N 7 pz Ryd( 3p) 0.00334 0.79960 41 N 7 dxy Ryd( 3d) 0.00020 2.33421 42 N 7 dxz Ryd( 3d) 0.00121 2.21887 43 N 7 dyz Ryd( 3d) 0.00097 2.11544 44 N 7 dx2y2 Ryd( 3d) 0.00039 2.43587 45 N 7 dz2 Ryd( 3d) 0.00007 2.29598 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 0.80498 49 B 8 S Ryd( 4S) 0.00001 3.57322 50 B 8 px Val( 2p) 0.95387 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44952 52 B 8 py Val( 2p) 0.94870 0.11531 53 B 8 py Ryd( 3p) 0.00098 0.44984 54 B 8 pz Val( 2p) 0.41053 0.09594 55 B 8 pz Ryd( 3p) 0.00132 0.48298 56 B 8 dxy Ryd( 3d) 0.00089 1.95253 57 B 8 dxz Ryd( 3d) 0.00012 1.73710 58 B 8 dyz Ryd( 3d) 0.00009 1.68239 59 B 8 dx2y2 Ryd( 3d) 0.00095 2.01061 60 B 8 dz2 Ryd( 3d) 0.00139 1.93160 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 -0.0031 -0.0314 -0.0018 ( 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 0.0844 0.0015 0.8416 0.0149 0.2618 0.0031 -0.0026 -0.0018 -0.0179 0.0130 0.0053 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 -0.0254 0.0177 -0.0064 ( 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 0.6660 0.0119 -0.4410 -0.0080 0.3819 0.0052 0.0093 -0.0170 0.0113 -0.0049 0.0004 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 -0.0284 -0.0123 0.0064 ( 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 0.7404 0.0133 0.3000 0.0055 -0.3817 -0.0052 0.0066 -0.0189 -0.0077 0.0081 -0.0004 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 -0.0017 -0.0168 -0.0064 ( 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 0.0832 -0.0005 0.8301 -0.0054 0.1449 0.0161 0.0051 -0.0001 -0.0012 -0.0250 -0.0159 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 0.0147 0.0058 -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 -0.7416 0.0065 -0.3115 0.0044 0.2648 0.0151 0.0185 -0.0059 -0.0028 0.0169 -0.0153 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 -0.0132 0.0086 -0.0088 ( 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 0.6649 -0.0055 -0.4525 0.0056 0.2650 0.0150 -0.0236 0.0052 -0.0039 0.0084 -0.0153 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 0.0078 -0.0004 0.0783 -0.0042 0.7991 -0.0432 0.0000 0.0000 -0.0004 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 -0.0089 -0.0003 -0.0895 -0.0025 -0.9131 -0.0260 0.0001 0.0008 0.0085 -0.0004 0.0499 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 0.0013 0.0124 -0.2968 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9950 -0.0998 0.0000 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0046 -0.0450 0.9538 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 0.0309 -0.0528 -0.2907 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5835 0.8077 -0.0848 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.1034 0.1727 0.9334 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 -0.0407 -0.0457 -0.2907 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4115 0.9075 -0.0849 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.1353 0.1487 0.9334 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 0.0021 0.0205 -0.1411 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00002) RY*( 3) H 4 s( 1.86%)p52.68( 98.14%) 25. (0.00000) RY*( 4) H 4 s( 0.20%)p99.99( 99.80%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0326 -0.0275 -0.1361 27. (0.00001) RY*( 2) H 5 s( 0.13%)p99.99( 99.87%) 28. (0.00001) RY*( 3) H 5 s( 0.08%)p99.99( 99.92%) 29. (0.00001) RY*( 4) H 5 s( 1.86%)p52.68( 98.14%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0265 -0.0335 -0.1361 31. (0.00001) RY*( 2) H 6 s( 0.09%)p99.99( 99.91%) 32. (0.00001) RY*( 3) H 6 s( 0.12%)p99.99( 99.88%) 33. (0.00001) RY*( 4) H 6 s( 1.86%)p52.69( 98.14%) 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 -0.0003 -0.0059 -0.0034 -0.0598 -0.0348 -0.6103 -0.0002 -0.0026 -0.0258 0.0013 -0.1513 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 0.0561 -0.0004 -0.0008 -0.0002 -0.0005 -0.1157 0.9898 -0.0190 -0.0510 -0.0137 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 0.0004 0.0008 0.0256 0.0558 -0.0025 -0.0055 0.0725 0.0084 0.9336 -0.3049 -0.1621 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( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 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 0.32( 0.58%)d52.87( 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 -0.0004 -0.0001 -0.0093 0.0969 -0.2546 0.0028 0.0350 0.0040 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0133 0.9569 -0.0013 -0.0938 -0.0396 0.0028 -0.2268 0.1443 0.0399 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1224 0.0005 -0.0093 0.0046 -0.0942 0.0468 -0.9614 0.0003 0.0036 0.0361 -0.0017 0.2118 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( 1.24%)d79.41( 98.76%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.43%)d14.54( 93.57%) 51. (0.00000) RY*( 8) B 8 s( 0.02%)p99.99( 5.41%)d99.99( 94.57%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 2.19%)d44.73( 97.81%) 53. (0.00000) RY*(10) B 8 s( 0.73%)p 6.99( 5.08%)d99.99( 94.19%) 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 -0.0031 -0.0314 -0.0018 ( 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 0.0844 0.0015 0.8416 0.0149 0.2618 0.0031 -0.0026 -0.0018 -0.0179 0.0130 0.0053 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 -0.0254 0.0177 -0.0064 ( 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 0.6660 0.0119 -0.4410 -0.0080 0.3819 0.0052 0.0093 -0.0170 0.0113 -0.0049 0.0004 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 -0.0284 -0.0123 0.0064 ( 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 0.7404 0.0133 0.3000 0.0055 -0.3817 -0.0052 0.0066 -0.0189 -0.0077 0.0081 -0.0004 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 0.0017 0.0168 0.0064 ( 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 -0.0832 0.0005 -0.8301 0.0054 -0.1449 -0.0161 -0.0051 0.0001 0.0012 0.0250 0.0159 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 -0.0147 -0.0058 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 0.7416 -0.0065 0.3115 -0.0044 -0.2648 -0.0151 -0.0185 0.0059 0.0028 -0.0169 0.0153 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 0.0132 -0.0086 0.0088 ( 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 -0.6649 0.0055 0.4525 -0.0056 -0.2650 -0.0150 0.0236 -0.0052 0.0039 -0.0084 0.0153 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 -0.0078 0.0004 -0.0783 0.0042 -0.7991 0.0432 0.0000 0.0000 0.0004 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 0.0089 0.0003 0.0895 0.0025 0.9131 0.0260 -0.0001 -0.0008 -0.0085 0.0004 -0.0499 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 74.6 84.3 -- -- -- 107.1 264.3 1.7 2. BD ( 1) H 2 - N 7 66.2 326.3 -- -- -- 115.5 146.5 1.7 3. BD ( 1) H 3 - N 7 66.2 202.2 -- -- -- 115.4 22.1 1.7 4. BD ( 1) H 4 - B 8 99.0 264.3 -- -- -- 79.0 84.3 2.0 5. BD ( 1) H 5 - B 8 107.3 22.9 -- -- -- 70.6 202.7 2.0 6. BD ( 1) H 6 - B 8 107.4 145.7 -- -- -- 70.6 325.9 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 7 / 45. RY*( 2) B 8 0.52 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 2.96012 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 2.15135 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 2.33158 24. RY*( 3) H 4 0.00002 2.31857 25. RY*( 4) H 4 0.00000 2.88894 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.80625 28. RY*( 3) H 5 0.00001 2.41451 29. RY*( 4) H 5 0.00001 2.31833 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.71272 32. RY*( 3) H 6 0.00001 2.50797 33. RY*( 4) H 6 0.00001 2.31841 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 2.28891 37. RY*( 4) N 7 0.00003 0.95479 38. RY*( 5) N 7 0.00000 3.82267 39. RY*( 6) N 7 0.00000 2.25288 40. RY*( 7) N 7 0.00000 0.76449 41. RY*( 8) N 7 0.00000 0.76458 42. RY*( 9) N 7 0.00000 2.25282 43. RY*( 10) N 7 0.00000 2.29916 44. RY*( 1) B 8 0.00100 0.54822 45. RY*( 2) B 8 0.00100 0.54821 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 1.92802 50. RY*( 7) B 8 0.00000 1.65610 51. RY*( 8) B 8 0.00000 1.62428 52. RY*( 9) B 8 0.00000 1.96288 53. RY*( 10) B 8 0.00000 1.83009 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 --- -4.5368 -0.0008 -0.0004 0.0004 20.0857 42.9675 Low frequencies --- 266.7463 632.1363 638.9809 Diagonal vibrational polarizability: 2.5460606 2.5695245 5.0041622 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 -- 266.7453 632.1362 638.9809 Red. masses -- 1.0078 5.0015 1.0452 Frc consts -- 0.0423 1.1775 0.2514 IR Inten -- 0.0000 14.0502 3.5380 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 -0.04 0.00 0.00 0.03 0.36 -0.10 -0.10 0.54 2 1 -0.26 -0.36 0.04 0.00 0.04 0.37 -0.11 -0.19 -0.03 3 1 -0.18 0.41 -0.04 0.00 0.04 0.35 -0.08 -0.22 -0.46 4 1 0.36 -0.04 0.00 -0.01 -0.06 -0.28 -0.07 -0.05 0.42 5 1 -0.15 0.33 -0.03 0.02 -0.01 -0.30 -0.05 -0.15 -0.36 6 1 -0.21 -0.29 0.03 -0.03 -0.01 -0.28 -0.08 -0.13 -0.03 7 7 0.00 0.00 0.00 0.00 0.03 0.36 0.02 0.04 0.00 8 5 0.00 0.00 0.00 0.00 -0.05 -0.48 0.01 0.03 0.00 4 5 6 A A A Frequencies -- 639.8193 1069.2761 1069.4435 Red. masses -- 1.0453 1.3341 1.3347 Frc consts -- 0.2521 0.8987 0.8994 IR Inten -- 3.5361 40.4685 40.5334 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.07 -0.25 0.07 0.01 -0.38 0.11 -0.02 0.24 2 1 -0.15 0.14 0.57 0.08 0.10 -0.03 0.05 -0.09 -0.44 3 1 -0.17 0.08 -0.35 0.03 0.12 0.38 0.08 -0.07 0.22 4 1 -0.14 0.04 -0.19 -0.09 0.03 0.54 -0.14 0.00 -0.33 5 1 -0.11 0.06 -0.27 0.00 -0.14 -0.54 -0.08 0.10 -0.31 6 1 -0.09 0.10 0.45 -0.10 -0.13 0.04 -0.02 0.09 0.62 7 7 0.04 -0.02 0.00 -0.06 -0.08 0.01 -0.08 0.06 -0.01 8 5 0.03 -0.01 0.00 0.08 0.11 -0.01 0.11 -0.08 0.01 7 8 9 A A A Frequencies -- 1196.2669 1203.6969 1203.9710 Red. masses -- 1.1450 1.0609 1.0611 Frc consts -- 0.9654 0.9057 0.9062 IR Inten -- 108.8982 3.5946 3.5541 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.00 3 1 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 4 1 -0.04 -0.12 0.56 0.56 0.01 -0.18 0.50 -0.13 0.23 5 1 0.16 0.15 0.54 0.26 -0.67 -0.01 -0.21 0.13 -0.27 6 1 -0.14 0.14 0.53 -0.20 -0.02 0.30 0.40 0.62 0.01 7 7 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 8 5 0.00 -0.01 -0.11 -0.05 0.05 -0.01 -0.05 -0.05 0.00 10 11 12 A A A Frequencies -- 1329.2243 1675.9934 1676.5513 Red. masses -- 1.1791 1.0555 1.0556 Frc consts -- 1.2274 1.7469 1.7481 IR Inten -- 113.5140 27.5537 27.5628 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.16 0.55 -0.55 -0.03 0.21 0.51 -0.14 0.22 2 1 -0.17 0.18 0.52 0.22 0.03 -0.28 0.40 0.61 0.00 3 1 0.20 0.14 0.52 -0.26 0.68 0.02 -0.22 0.11 -0.28 4 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 5 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 7 7 0.00 -0.01 -0.11 0.04 -0.05 0.00 -0.05 -0.04 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 -- 2470.3124 2530.2694 2530.3673 Red. masses -- 1.0218 1.1177 1.1176 Frc consts -- 3.6739 4.2159 4.2161 IR Inten -- 67.1903 231.4048 231.3180 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 3 1 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 4 1 0.06 0.57 0.09 0.07 0.75 0.13 -0.04 -0.26 -0.05 5 1 -0.51 -0.21 0.18 0.54 0.22 -0.19 0.46 0.20 -0.16 6 1 0.45 -0.31 0.17 -0.13 0.07 -0.05 0.63 -0.43 0.25 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 -0.04 -0.09 0.01 -0.09 0.04 0.00 16 17 18 A A A Frequencies -- 3462.3949 3579.2898 3579.3331 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2539 8.2435 8.2435 IR Inten -- 2.5073 27.9230 27.9263 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.56 0.13 0.07 0.72 0.19 -0.05 -0.31 -0.08 2 1 0.45 -0.30 0.21 -0.08 0.03 -0.03 0.62 -0.41 0.32 3 1 -0.50 -0.21 0.21 0.56 0.22 -0.26 0.41 0.18 -0.19 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 7 0.00 0.00 -0.04 -0.04 -0.07 0.01 -0.07 0.04 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 -- 24.56484 103.13247 103.13250 X 0.00966 0.00000 0.99995 Y 0.09756 0.99523 -0.00094 Z 0.99518 -0.09756 -0.00961 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 183950.2 (Joules/Mol) 43.96515 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.79 909.50 919.35 920.56 1538.45 (Kelvin) 1538.69 1721.16 1731.85 1732.24 1912.45 2411.38 2412.18 3554.22 3640.49 3640.63 4981.61 5149.79 5149.86 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073902 Thermal correction to Enthalpy= 0.074846 Thermal correction to Gibbs Free Energy= 0.046568 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149842 Sum of electronic and thermal Free Energies= -83.178121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.374 12.005 59.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.597 6.043 3.088 Vibration 1 0.672 1.734 1.617 Q Log10(Q) Ln(Q) Total Bot 0.380562D-21 -21.419574 -49.320392 Total V=0 0.641310D+11 10.807068 24.884194 Vib (Bot) 0.966682D-32 -32.014716 -73.716609 Vib (Bot) 1 0.725713D+00 -0.139235 -0.320601 Vib (V=0) 0.162902D+01 0.211926 0.487977 Vib (V=0) 1 0.138128D+01 0.140283 0.323013 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 0.000046937 -0.000101573 -0.000000452 2 1 0.000055882 0.000052133 0.000089656 3 1 0.000051144 0.000055501 -0.000086709 4 1 -0.000033292 0.000111343 -0.000001218 5 1 -0.000031918 -0.000060109 0.000092975 6 1 -0.000044469 -0.000054769 -0.000096059 7 7 -0.000049079 -0.000009634 -0.000002228 8 5 0.000004795 0.000007108 0.000004035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111343 RMS 0.000058878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00271 0.01758 0.01762 0.04248 0.05835 Eigenvalues --- 0.05835 0.08908 0.08909 0.12355 0.14021 Eigenvalues --- 0.14028 0.19800 0.30414 0.50807 0.50810 Eigenvalues --- 0.61157 0.94694 0.94700 Angle between quadratic step and forces= 45.42 degrees. Linear search not attempted -- first point. TrRot= -0.000010 0.000003 -0.000002 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07266 0.00005 0.00000 0.00052 0.00051 -2.07214 Y1 1.79667 -0.00010 0.00000 -0.00018 -0.00018 1.79649 Z1 -0.00233 0.00000 0.00000 -0.00002 -0.00002 -0.00235 X2 -2.07264 0.00006 0.00000 0.00056 0.00055 -2.07209 Y2 -0.90036 0.00005 0.00000 0.00005 0.00005 -0.90031 Z2 -1.55480 0.00009 0.00000 0.00019 0.00019 -1.55461 X3 -2.07264 0.00005 0.00000 0.00064 0.00063 -2.07201 Y3 -0.89632 0.00006 0.00000 0.00018 0.00018 -0.89614 Z3 1.55713 -0.00009 0.00000 -0.00007 -0.00008 1.55705 X4 2.34656 -0.00003 0.00000 -0.00046 -0.00047 2.34609 Y4 -2.21284 0.00011 0.00000 0.00051 0.00051 -2.21233 Z4 0.00289 0.00000 0.00000 -0.00011 -0.00012 0.00277 X5 2.34657 -0.00003 0.00000 -0.00036 -0.00038 2.34619 Y5 1.10392 -0.00006 0.00000 -0.00028 -0.00028 1.10364 Z5 -1.91782 0.00009 0.00000 0.00042 0.00041 -1.91740 X6 2.34657 -0.00004 0.00000 -0.00064 -0.00065 2.34592 Y6 1.10892 -0.00005 0.00000 -0.00031 -0.00030 1.10862 Z6 1.91493 -0.00010 0.00000 -0.00037 -0.00037 1.91456 X7 -1.38189 -0.00005 0.00000 0.00030 0.00029 -1.38160 Y7 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.77030 0.00000 0.00000 -0.00047 -0.00048 1.76982 Y8 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 Z8 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000654 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-1.731583D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-109|Freq|RB3LYP|6-31G(d,p)|B1H6N1|RF116|23- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| NH3 BH3 Frequency Analysis||0,1|H,-1.096802,0.950757,-0.001235|H,-1.09 6793,-0.476451,-0.822764|H,-1.096795,-0.474311,0.823998|H,1.241745,-1. 170986,0.001528|H,1.241752,0.584168,-1.014865|H,1.241753,0.586814,1.01 3337|N,-0.731267,0.000001,0.|B,0.936801,0.000001,0.||Version=EM64W-G09 RevD.01|State=1-A|HF=-83.2246886|RMSD=2.959e-009|RMSF=5.888e-005|ZeroP oint=0.0700629|Thermal=0.0739022|Dipole=-2.1894816,-0.0000009,0.|Dipol eDeriv=0.1660601,0.0605437,-0.000092,0.0372564,0.1719139,0.0000392,-0. 0000503,0.0000411,0.203806,0.1660554,-0.0303313,-0.0524061,-0.0186596, 0.1958043,-0.0138337,-0.0322224,-0.0138274,0.1799235,0.1660582,-0.0301 997,0.0524652,-0.018581,0.1958889,0.0137843,0.0322836,0.0138044,0.1798 45,-0.1963912,-0.0139076,0.0000155,0.0880045,-0.4051782,0.0004441,-0.0 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007274,-0.00001955,0.39523135||-0.00004694,0.00010157,0.00000045,-0.00 005588,-0.00005213,-0.00008966,-0.00005114,-0.00005550,0.00008671,0.00 003329,-0.00011134,0.00000122,0.00003192,0.00006011,-0.00009297,0.0000 4447,0.00005477,0.00009606,0.00004908,0.00000963,0.00000223,-0.0000048 0,-0.00000711,-0.00000403|||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 23 13:56:10 2018.