Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4436. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 10-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\opb16\2dyearlab\OPB_nh3bh3_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- NH3 Frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.09717 0.00161 -0.95047 H 1.09712 0.82232 0.47663 H 1.09714 -0.82392 0.47385 H -1.24088 -0.00198 1.17101 H -1.24106 1.01517 -0.58344 H -1.24107 -1.01319 -0.58687 B -0.93688 0. -0.00014 N 0.73086 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 1.097173 0.001605 -0.950467 2 1 0 1.097121 0.822316 0.476634 3 1 0 1.097135 -0.823920 0.473852 4 1 0 -1.240876 -0.001979 1.171012 5 1 0 -1.241057 1.015175 -0.583441 6 1 0 -1.241069 -1.013192 -0.586869 7 5 0 -0.936883 -0.000001 -0.000144 8 7 0 0.730855 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646264 0.000000 3 H 1.646261 1.646238 0.000000 4 H 3.157081 2.574462 2.574474 0.000000 5 H 2.574753 2.574496 3.157100 2.027981 0.000000 6 H 2.574761 3.157097 2.574520 2.027979 2.028370 7 B 2.245106 2.245149 2.245160 1.209968 1.209686 8 N 1.018616 1.018594 1.018598 2.293250 2.293343 6 7 8 6 H 0.000000 7 B 1.209682 0.000000 8 N 2.293351 1.667738 0.000000 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 1.097173 0.000702 -0.950468 2 1 0 1.097121 0.822768 0.475852 3 1 0 1.097135 -0.823469 0.474635 4 1 0 -1.240876 -0.000866 1.171013 5 1 0 -1.241057 1.014620 -0.584405 6 1 0 -1.241069 -1.013749 -0.585906 7 5 0 -0.936883 -0.000001 -0.000144 8 7 0 0.730855 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4906791 17.5063593 17.5057472 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 40.4409684880 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= 8.39D-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) = -83.2246899955 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.37D-04 8.04D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.47D-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 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41341 -6.67456 -0.94742 -0.54775 -0.54775 Alpha occ. eigenvalues -- -0.50392 -0.34679 -0.26711 -0.26699 Alpha virt. eigenvalues -- 0.02813 0.10579 0.10580 0.18571 0.22062 Alpha virt. eigenvalues -- 0.22076 0.24968 0.45491 0.45497 0.47865 Alpha virt. eigenvalues -- 0.65284 0.65290 0.66878 0.78900 0.80136 Alpha virt. eigenvalues -- 0.80136 0.88725 0.95660 0.95681 0.99950 Alpha virt. eigenvalues -- 1.18501 1.18504 1.44171 1.54904 1.54917 Alpha virt. eigenvalues -- 1.66107 1.76063 1.76076 2.00549 2.08652 Alpha virt. eigenvalues -- 2.18124 2.18128 2.27022 2.27029 2.29445 Alpha virt. eigenvalues -- 2.44308 2.44349 2.44752 2.69156 2.69182 Alpha virt. eigenvalues -- 2.72578 2.90633 2.90634 3.04082 3.16314 Alpha virt. eigenvalues -- 3.21901 3.21921 3.40227 3.40233 3.63684 Alpha virt. eigenvalues -- 4.11340 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41341 -6.67456 -0.94742 -0.54775 -0.54775 1 1 H 1S 0.00022 0.00012 0.13831 -0.07282 -0.26414 2 2S -0.00040 0.00134 0.01202 -0.04110 -0.14910 3 3PX 0.00003 -0.00023 -0.00529 0.00174 0.00632 4 3PY 0.00000 0.00000 -0.00001 0.01174 -0.00323 5 3PZ -0.00008 0.00013 0.01846 -0.00247 -0.00901 6 2 H 1S 0.00022 0.00012 0.13832 0.26517 0.06902 7 2S -0.00040 0.00134 0.01202 0.14967 0.03895 8 3PX 0.00003 -0.00023 -0.00529 -0.00634 -0.00165 9 3PY 0.00007 -0.00011 -0.01598 -0.00629 -0.00794 10 3PZ 0.00004 -0.00007 -0.00924 -0.00718 0.00903 11 3 H 1S 0.00022 0.00012 0.13832 -0.19235 0.19514 12 2S -0.00040 0.00134 0.01202 -0.10857 0.11014 13 3PX 0.00003 -0.00023 -0.00529 0.00460 -0.00466 14 3PY -0.00007 0.00011 0.01599 -0.00135 0.01003 15 3PZ 0.00004 -0.00007 -0.00922 0.01079 0.00409 16 4 H 1S 0.00004 -0.00063 0.00784 0.00537 0.01949 17 2S 0.00008 0.00507 0.00793 0.00515 0.01867 18 3PX -0.00002 0.00009 0.00083 0.00016 0.00057 19 3PY 0.00000 0.00000 0.00000 0.00088 -0.00024 20 3PZ -0.00001 -0.00030 -0.00134 -0.00012 -0.00043 21 5 H 1S 0.00004 -0.00063 0.00784 0.01421 -0.01441 22 2S 0.00008 0.00507 0.00792 0.01362 -0.01380 23 3PX -0.00002 0.00009 0.00083 0.00042 -0.00042 24 3PY -0.00001 -0.00026 -0.00116 0.00005 0.00059 25 3PZ 0.00001 0.00015 0.00067 0.00072 0.00040 26 6 H 1S 0.00004 -0.00063 0.00784 -0.01958 -0.00509 27 2S 0.00008 0.00507 0.00792 -0.01876 -0.00487 28 3PX -0.00002 0.00009 0.00083 -0.00057 -0.00015 29 3PY 0.00001 0.00026 0.00116 -0.00026 -0.00054 30 3PZ 0.00001 0.00015 0.00067 -0.00041 0.00071 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00002 32 2S -0.00017 0.05631 0.03785 0.00000 -0.00002 33 2PX 0.00021 0.00146 0.04153 0.00000 -0.00002 34 2PY 0.00000 0.00000 0.00000 0.04576 -0.01265 35 2PZ 0.00000 0.00000 0.00000 0.01265 0.04575 36 3S -0.00073 -0.02601 -0.01983 0.00000 -0.00002 37 3PX -0.00024 -0.00134 -0.00936 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00176 0.00049 39 3PZ 0.00000 0.00000 -0.00001 -0.00048 -0.00174 40 4XX 0.00046 -0.00924 0.01344 0.00000 0.00000 41 4YY 0.00000 -0.00921 -0.00343 -0.00021 -0.00076 42 4ZZ 0.00000 -0.00921 -0.00343 0.00021 0.00077 43 4XY 0.00000 0.00000 0.00000 0.00704 -0.00195 44 4XZ 0.00000 0.00000 0.00000 0.00195 0.00704 45 4YZ 0.00000 0.00000 0.00000 -0.00088 0.00024 46 8 N 1S 0.99264 -0.00011 -0.20476 0.00000 0.00000 47 2S 0.03475 0.00002 0.42799 0.00000 0.00000 48 2PX 0.00085 0.00036 0.06410 0.00000 0.00003 49 2PY 0.00000 0.00000 0.00000 0.47694 -0.13186 50 2PZ 0.00000 0.00000 0.00000 0.13186 0.47694 51 3S 0.00450 0.00154 0.43475 0.00000 0.00000 52 3PX -0.00033 -0.00171 0.02092 0.00000 0.00002 53 3PY 0.00000 0.00000 0.00000 0.24397 -0.06745 54 3PZ 0.00000 0.00000 0.00000 0.06745 0.24397 55 4XX -0.00847 -0.00058 -0.00780 0.00000 0.00000 56 4YY -0.00828 -0.00020 -0.00881 0.00328 0.01198 57 4ZZ -0.00828 -0.00020 -0.00881 -0.00328 -0.01198 58 4XY 0.00000 0.00000 0.00000 0.01879 -0.00519 59 4XZ 0.00000 0.00000 0.00000 0.00519 0.01879 60 4YZ 0.00000 0.00000 0.00000 0.01383 -0.00379 6 7 8 9 10 O O O O V Eigenvalues -- -0.50392 -0.34679 -0.26711 -0.26699 0.02813 1 1 H 1S 0.06611 0.04115 0.00008 0.06635 -0.06473 2 2S 0.03299 0.06127 0.00008 0.06991 -0.84313 3 3PX 0.00819 0.00994 0.00000 0.00226 -0.00243 4 3PY 0.00000 0.00000 -0.00173 0.00000 -0.00001 5 3PZ 0.00613 0.00294 0.00000 0.00109 0.01189 6 2 H 1S 0.06607 0.04115 -0.05749 -0.03309 -0.06473 7 2S 0.03296 0.06128 -0.06053 -0.03484 -0.84309 8 3PX 0.00819 0.00994 -0.00195 -0.00112 -0.00243 9 3PY -0.00531 -0.00254 0.00039 0.00122 -0.01030 10 3PZ -0.00307 -0.00147 0.00122 -0.00102 -0.00595 11 3 H 1S 0.06607 0.04115 0.05741 -0.03323 -0.06473 12 2S 0.03296 0.06128 0.06044 -0.03499 -0.84310 13 3PX 0.00819 0.00994 0.00195 -0.00113 -0.00243 14 3PY 0.00531 0.00254 0.00039 -0.00122 0.01030 15 3PZ -0.00306 -0.00147 -0.00122 -0.00102 -0.00594 16 4 H 1S -0.10015 0.13718 0.00033 0.27193 0.01755 17 2S -0.07591 0.14664 0.00039 0.31823 -0.10516 18 3PX -0.00295 -0.00066 0.00001 0.00495 -0.00460 19 3PY -0.00001 0.00000 0.00542 0.00000 0.00000 20 3PZ 0.00732 -0.00599 0.00000 -0.00559 -0.00167 21 5 H 1S -0.10018 0.13733 0.23531 -0.13617 0.01757 22 2S -0.07591 0.14677 0.27524 -0.15934 -0.10499 23 3PX -0.00295 -0.00065 0.00428 -0.00248 -0.00460 24 3PY 0.00634 -0.00519 -0.00284 0.00477 -0.00145 25 3PZ -0.00365 0.00299 0.00477 0.00267 0.00083 26 6 H 1S -0.10018 0.13733 -0.23564 -0.13560 0.01757 27 2S -0.07591 0.14677 -0.27562 -0.15867 -0.10498 28 3PX -0.00295 -0.00065 -0.00429 -0.00247 -0.00460 29 3PY -0.00634 0.00519 -0.00285 -0.00477 0.00144 30 3PZ -0.00366 0.00300 -0.00477 0.00268 0.00083 31 7 B 1S 0.16041 -0.09559 0.00000 0.00000 -0.01379 32 2S -0.24175 0.16429 0.00000 0.00000 0.01914 33 2PX -0.07421 -0.23489 0.00000 -0.00003 -0.11822 34 2PY 0.00000 0.00000 0.37442 -0.00073 0.00000 35 2PZ -0.00001 -0.00009 0.00073 0.37437 0.00003 36 3S -0.15339 0.14004 0.00000 0.00001 0.21200 37 3PX -0.01265 -0.05001 0.00000 -0.00002 -0.22351 38 3PY 0.00000 0.00000 0.15710 -0.00031 0.00000 39 3PZ 0.00002 -0.00003 0.00031 0.15719 0.00021 40 4XX -0.01029 -0.03166 0.00000 -0.00001 -0.00569 41 4YY 0.00312 0.01774 0.00001 -0.02099 -0.00122 42 4ZZ 0.00313 0.01771 -0.00001 0.02101 -0.00123 43 4XY 0.00000 0.00000 -0.00594 0.00001 0.00000 44 4XZ 0.00000 0.00000 -0.00001 -0.00593 0.00000 45 4YZ 0.00000 0.00000 -0.02424 -0.00001 0.00000 46 8 N 1S 0.01273 0.05042 0.00000 0.00002 -0.13138 47 2S -0.02600 -0.12087 0.00000 -0.00004 0.19927 48 2PX 0.39123 0.37986 0.00000 0.00010 0.16077 49 2PY 0.00001 0.00000 -0.07194 0.00014 0.00000 50 2PZ -0.00003 0.00002 -0.00014 -0.07192 -0.00002 51 3S -0.05309 -0.22928 0.00000 -0.00010 1.77314 52 3PX 0.24651 0.25581 0.00000 0.00007 0.30213 53 3PY 0.00001 0.00000 -0.02332 0.00005 0.00000 54 3PZ -0.00002 0.00001 -0.00005 -0.02329 -0.00005 55 4XX -0.00288 0.01058 0.00000 0.00000 -0.02853 56 4YY 0.00143 -0.00033 0.00000 -0.00555 -0.04113 57 4ZZ 0.00143 -0.00034 0.00000 0.00555 -0.04113 58 4XY 0.00000 0.00000 -0.01588 0.00003 0.00000 59 4XZ 0.00000 0.00000 -0.00003 -0.01589 0.00000 60 4YZ 0.00000 0.00000 -0.00640 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10579 0.10580 0.18571 0.22062 0.22076 1 1 H 1S 0.13816 -0.01327 -0.04216 -0.05431 0.00014 2 2S 1.56455 -0.15030 -0.43311 -0.10293 0.00027 3 3PX 0.00569 -0.00055 0.00397 -0.01846 0.00005 4 3PY -0.00078 -0.00811 0.00000 0.00000 -0.00144 5 3PZ -0.00460 0.00044 0.00205 0.00099 0.00000 6 2 H 1S -0.05758 0.12629 -0.04214 0.02703 -0.04713 7 2S -0.65211 1.43016 -0.43338 0.05129 -0.08904 8 3PX -0.00237 0.00521 0.00398 0.00919 -0.01602 9 3PY -0.00537 0.00194 -0.00178 -0.00020 -0.00110 10 3PZ 0.00546 0.00503 -0.00103 0.00133 0.00019 11 3 H 1S -0.08057 -0.11301 -0.04214 0.02728 0.04699 12 2S -0.91246 -1.27983 -0.43337 0.05175 0.08875 13 3PX -0.00332 -0.00466 0.00398 0.00927 0.01597 14 3PY 0.00564 0.00090 0.00178 0.00019 -0.00110 15 3PZ 0.00441 -0.00598 -0.00102 0.00133 -0.00020 16 4 H 1S -0.00733 0.00070 0.04554 0.10411 -0.00027 17 2S 0.02683 -0.00258 0.31671 1.89408 -0.00503 18 3PX 0.00357 -0.00034 0.01320 -0.00015 0.00000 19 3PY 0.00021 0.00214 0.00000 0.00005 0.01725 20 3PZ -0.00041 0.00004 0.00390 0.00004 0.00001 21 5 H 1S 0.00427 0.00600 0.04546 -0.05239 -0.08996 22 2S -0.01583 -0.02192 0.31608 -0.95222 -1.64008 23 3PX -0.00208 -0.00292 0.01321 0.00007 0.00014 24 3PY -0.00067 0.00091 0.00339 -0.00747 0.00431 25 3PZ -0.00163 0.00091 -0.00195 -0.01292 0.00753 26 6 H 1S 0.00305 -0.00671 0.04546 -0.05191 0.09024 27 2S -0.01137 0.02455 0.31603 -0.94353 1.64509 28 3PX -0.00149 0.00326 0.01322 0.00007 -0.00014 29 3PY 0.00083 0.00077 -0.00338 0.00751 0.00428 30 3PZ -0.00178 -0.00059 -0.00196 -0.01295 -0.00746 31 7 B 1S -0.00001 0.00000 -0.03270 -0.00005 0.00000 32 2S 0.00000 0.00000 0.02303 0.00007 0.00000 33 2PX -0.00005 0.00001 0.36059 -0.00009 0.00001 34 2PY -0.00313 -0.03231 -0.00001 0.00103 0.30263 35 2PZ 0.03226 -0.00312 -0.00015 -0.30266 0.00103 36 3S 0.00023 -0.00003 0.16521 0.00130 0.00003 37 3PX -0.00014 0.00002 1.36277 -0.00087 0.00005 38 3PY 0.01354 0.13981 -0.00003 0.00642 1.89590 39 3PZ -0.13996 0.01355 -0.00058 -1.89368 0.00642 40 4XX 0.00000 0.00000 -0.00827 0.00000 0.00000 41 4YY -0.00410 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0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00032 51 3S 0.00025 -0.00444 0.04509 0.00000 0.00000 52 3PX -0.00273 0.01607 0.05581 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00135 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00135 55 4XX -0.00005 0.00089 -0.00162 0.00000 0.00000 56 4YY 0.00000 -0.00010 -0.00010 0.00000 0.00000 57 4ZZ 0.00000 -0.00010 -0.00010 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00100 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00100 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.08842 37 3PX 0.00000 0.00550 38 3PY 0.00000 0.00000 0.04937 39 3PZ 0.00000 0.00000 0.00000 0.04942 40 4XX -0.00363 0.00000 0.00000 0.00000 0.00275 41 4YY 0.00292 0.00000 0.00000 0.00000 -0.00037 42 4ZZ 0.00291 0.00000 0.00000 0.00000 -0.00037 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00059 -0.00015 0.00000 0.00000 -0.00014 47 2S -0.00897 0.00188 0.00000 0.00000 0.00361 48 2PX 0.00204 0.00656 0.00000 0.00000 0.00745 49 2PY 0.00000 0.00000 -0.00275 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00275 0.00000 51 3S -0.02826 0.00981 0.00000 0.00000 0.00849 52 3PX 0.00222 0.00777 0.00000 0.00000 0.00915 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00345 0.00000 55 4XX 0.00108 -0.00032 0.00000 0.00000 -0.00032 56 4YY -0.00003 0.00006 0.00000 0.00000 -0.00003 57 4ZZ -0.00003 0.00006 0.00000 0.00000 -0.00003 58 4XY 0.00000 0.00000 0.00052 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00052 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00001 0.00172 43 4XY 0.00000 0.00000 0.00018 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 46 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00015 -0.00015 0.00000 0.00000 0.00000 48 2PX -0.00049 -0.00049 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00061 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00061 0.00000 51 3S -0.00170 -0.00170 0.00000 0.00000 0.00000 52 3PX -0.00334 -0.00334 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00077 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00077 0.00000 55 4XX 0.00003 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 47 48 49 50 46 8 N 1S 2.05992 47 2S -0.02647 0.39933 48 2PX 0.00000 0.00000 0.60293 49 2PY 0.00000 0.00000 0.00000 0.50008 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.50007 51 3S -0.03327 0.33396 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.20248 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13183 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13182 55 4XX -0.00064 -0.00615 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00516 0.00000 0.00000 0.00000 57 4ZZ -0.00065 -0.00516 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48884 52 3PX 0.00000 0.25330 53 3PY 0.00000 0.00000 0.12923 54 3PZ 0.00000 0.00000 0.00000 0.12922 55 4XX -0.00765 0.00000 0.00000 0.00000 0.00051 56 4YY -0.00518 0.00000 0.00000 0.00000 0.00009 57 4ZZ -0.00518 0.00000 0.00000 0.00000 0.00009 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00067 57 4ZZ -0.00002 0.00067 58 4XY 0.00000 0.00000 0.00126 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 Gross orbital populations: 1 1 1 H 1S 0.50807 2 2S 0.16582 3 3PX 0.00657 4 3PY 0.00417 5 3PZ 0.01323 6 2 H 1S 0.50807 7 2S 0.16580 8 3PX 0.00657 9 3PY 0.01096 10 3PZ 0.00644 11 3 H 1S 0.50807 12 2S 0.16580 13 3PX 0.00657 14 3PY 0.01097 15 3PZ 0.00643 16 4 H 1S 0.52250 17 2S 0.58901 18 3PX 0.00090 19 3PY 0.00107 20 3PZ 0.00364 21 5 H 1S 0.52258 22 2S 0.58880 23 3PX 0.00090 24 3PY 0.00300 25 3PZ 0.00171 26 6 H 1S 0.52258 27 2S 0.58880 28 3PX 0.00090 29 3PY 0.00300 30 3PZ 0.00172 31 7 B 1S 1.99158 32 2S 0.51493 33 2PX 0.31531 34 2PY 0.60257 35 2PZ 0.60239 36 3S 0.33481 37 3PX 0.04273 38 3PY 0.25501 39 3PZ 0.25515 40 4XX 0.00903 41 4YY 0.01265 42 4ZZ 0.01262 43 4XY 0.00280 44 4XZ 0.00280 45 4YZ 0.00958 46 8 N 1S 1.99170 47 2S 0.78813 48 2PX 0.92292 49 2PY 0.80878 50 2PZ 0.80877 51 3S 0.84754 52 3PX 0.57259 53 3PY 0.43259 54 3PZ 0.43259 55 4XX -0.01309 56 4YY -0.01100 57 4ZZ -0.01100 58 4XY 0.00815 59 4XZ 0.00815 60 4YZ 0.00458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419220 -0.021388 -0.021388 0.003412 -0.001445 -0.001445 2 H -0.021388 0.419174 -0.021386 -0.001445 -0.001441 0.003408 3 H -0.021388 -0.021386 0.419177 -0.001445 0.003408 -0.001441 4 H 0.003412 -0.001445 -0.001445 0.766954 -0.020046 -0.020046 5 H -0.001445 -0.001441 0.003408 -0.020046 0.766721 -0.020005 6 H -0.001445 0.003408 -0.001441 -0.020046 -0.020005 0.766717 7 B -0.017541 -0.017534 -0.017534 0.417329 0.417384 0.417385 8 N 0.338431 0.338454 0.338452 -0.027594 -0.027587 -0.027586 7 8 1 H -0.017541 0.338431 2 H -0.017534 0.338454 3 H -0.017534 0.338452 4 H 0.417329 -0.027594 5 H 0.417384 -0.027587 6 H 0.417385 -0.027586 7 B 3.581610 0.182863 8 N 0.182863 6.475970 Mulliken charges: 1 1 H 0.302142 2 H 0.302159 3 H 0.302158 4 H -0.117118 5 H -0.116990 6 H -0.116988 7 B 0.036039 8 N -0.591402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315057 8 N 0.315057 APT charges: 1 1 H 0.180270 2 H 0.180312 3 H 0.180309 4 H -0.235433 5 H -0.235307 6 H -0.235304 7 B 0.527634 8 N -0.362480 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178411 8 N 0.178411 Electronic spatial extent (au): = 117.9175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5650 Y= 0.0000 Z= -0.0008 Tot= 5.5650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1006 YY= -15.5751 ZZ= -15.5766 XY= 0.0000 XZ= 0.0011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3498 YY= 0.1757 ZZ= 0.1741 XY= 0.0000 XZ= 0.0011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3940 YYY= -0.0035 ZZZ= -1.5921 XYY= 8.1036 XXY= 0.0000 XXZ= -0.0014 XZZ= 8.1056 YZZ= 0.0035 YYZ= 1.5894 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6515 YYYY= -34.2913 ZZZZ= -34.2923 XXXY= -0.0001 XXXZ= 0.0032 YYYX= -0.0017 YYYZ= 0.0000 ZZZX= -0.7798 ZZZY= 0.0000 XXYY= -23.5130 XXZZ= -23.5151 YYZZ= -11.4307 XXYZ= 0.0000 YYXZ= 0.7835 ZZXY= 0.0017 N-N= 4.044096848800D+01 E-N=-2.729696997919D+02 KE= 8.236771732040D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413405 21.956808 2 O -6.674562 10.799429 3 O -0.947423 1.854045 4 O -0.547750 1.347936 5 O -0.547747 1.347931 6 O -0.503919 1.216830 7 O -0.346791 1.214097 8 O -0.267111 0.723444 9 O -0.266989 0.723339 10 V 0.028127 1.063303 11 V 0.105795 1.056303 12 V 0.105800 1.056294 13 V 0.185713 1.077373 14 V 0.220624 0.666300 15 V 0.220763 0.666299 16 V 0.249676 1.208264 17 V 0.454907 1.389406 18 V 0.454971 1.389617 19 V 0.478654 1.642359 20 V 0.652835 1.723914 21 V 0.652897 1.723977 22 V 0.668778 2.059931 23 V 0.789003 2.229648 24 V 0.801358 2.818165 25 V 0.801361 2.818192 26 V 0.887251 2.302624 27 V 0.956601 2.076294 28 V 0.956814 2.076704 29 V 0.999499 2.325551 30 V 1.185005 2.116102 31 V 1.185037 2.116060 32 V 1.441711 2.588344 33 V 1.549044 2.505611 34 V 1.549168 2.505631 35 V 1.661065 2.853023 36 V 1.760631 2.729995 37 V 1.760761 2.730134 38 V 2.005490 2.906879 39 V 2.086518 2.772325 40 V 2.181239 3.442944 41 V 2.181278 3.442994 42 V 2.270221 3.109198 43 V 2.270286 3.109571 44 V 2.294445 3.614708 45 V 2.443079 3.301419 46 V 2.443487 3.301653 47 V 2.447516 3.173946 48 V 2.691558 3.490021 49 V 2.691815 3.490271 50 V 2.725782 3.723587 51 V 2.906330 3.974167 52 V 2.906342 3.974163 53 V 3.040821 4.392785 54 V 3.163136 5.628562 55 V 3.219013 4.593736 56 V 3.219212 4.594135 57 V 3.402268 5.212698 58 V 3.402334 5.212473 59 V 3.636840 7.739650 60 V 4.113398 9.218063 Total kinetic energy from orbitals= 8.236771732040D+01 Exact polarizability: 22.952 0.000 24.107 -0.002 0.000 24.107 Approx polarizability: 26.340 0.000 31.241 -0.002 0.000 31.242 ******************************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 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) 0.56160 0.09972 2 H 1 S Ryd( 2S) 0.00110 0.55199 3 H 1 px Ryd( 2p) 0.00031 2.37552 4 H 1 py Ryd( 2p) 0.00022 2.29782 5 H 1 pz Ryd( 2p) 0.00056 2.91437 6 H 2 S Val( 1S) 0.56159 0.09975 7 H 2 S Ryd( 2S) 0.00110 0.55198 8 H 2 px Ryd( 2p) 0.00031 2.37551 9 H 2 py Ryd( 2p) 0.00048 2.75988 10 H 2 pz Ryd( 2p) 0.00031 2.45238 11 H 3 S Val( 1S) 0.56159 0.09975 12 H 3 S Ryd( 2S) 0.00110 0.55198 13 H 3 px Ryd( 2p) 0.00031 2.37552 14 H 3 py Ryd( 2p) 0.00048 2.76066 15 H 3 pz Ryd( 2p) 0.00031 2.45158 16 H 4 S Val( 1S) 1.05831 0.04390 17 H 4 S Ryd( 2S) 0.00014 0.80220 18 H 4 px Ryd( 2p) 0.00008 2.33594 19 H 4 py Ryd( 2p) 0.00001 2.33179 20 H 4 pz Ryd( 2p) 0.00029 2.90412 21 H 5 S Val( 1S) 1.05827 0.04400 22 H 5 S Ryd( 2S) 0.00014 0.80207 23 H 5 px Ryd( 2p) 0.00008 2.33615 24 H 5 py Ryd( 2p) 0.00022 2.76179 25 H 5 pz Ryd( 2p) 0.00008 2.47441 26 H 6 S Val( 1S) 1.05827 0.04400 27 H 6 S Ryd( 2S) 0.00014 0.80207 28 H 6 px Ryd( 2p) 0.00008 2.33615 29 H 6 py Ryd( 2p) 0.00022 2.76106 30 H 6 pz Ryd( 2p) 0.00008 2.47515 31 B 7 S Cor( 1S) 1.99948 -6.58887 32 B 7 S Val( 2S) 0.85091 0.04304 33 B 7 S Ryd( 3S) 0.00019 0.80504 34 B 7 S Ryd( 4S) 0.00001 3.57303 35 B 7 px Val( 2p) 0.40525 0.09580 36 B 7 px Ryd( 3p) 0.00132 0.48324 37 B 7 py Val( 2p) 0.95395 0.11580 38 B 7 py Ryd( 3p) 0.00097 0.44938 39 B 7 pz Val( 2p) 0.95386 0.11559 40 B 7 pz Ryd( 3p) 0.00097 0.44943 41 B 7 dxy Ryd( 3d) 0.00008 1.70336 42 B 7 dxz Ryd( 3d) 0.00008 1.70298 43 B 7 dyz Ryd( 3d) 0.00093 1.98493 44 B 7 dx2y2 Ryd( 3d) 0.00131 1.95102 45 B 7 dz2 Ryd( 3d) 0.00105 1.97374 46 N 8 S Cor( 1S) 1.99973 -14.26081 47 N 8 S Val( 2S) 1.43856 -0.67184 48 N 8 S Ryd( 3S) 0.00104 1.39066 49 N 8 S Ryd( 4S) 0.00000 3.83674 50 N 8 px Val( 2p) 1.62689 -0.30115 51 N 8 px Ryd( 3p) 0.00337 0.80017 52 N 8 py Val( 2p) 1.44425 -0.27991 53 N 8 py Ryd( 3p) 0.00047 0.76252 54 N 8 pz Val( 2p) 1.44424 -0.27992 55 N 8 pz Ryd( 3p) 0.00047 0.76247 56 N 8 dxy Ryd( 3d) 0.00112 2.16364 57 N 8 dxz Ryd( 3d) 0.00112 2.16366 58 N 8 dyz Ryd( 3d) 0.00029 2.38652 59 N 8 dx2y2 Ryd( 3d) 0.00010 2.32211 60 N 8 dz2 Ryd( 3d) 0.00023 2.36498 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43620 0.00000 0.56160 0.00219 0.56380 H 2 0.43622 0.00000 0.56159 0.00219 0.56378 H 3 0.43622 0.00000 0.56159 0.00219 0.56378 H 4 -0.05883 0.00000 1.05831 0.00052 1.05883 H 5 -0.05879 0.00000 1.05827 0.00052 1.05879 H 6 -0.05879 0.00000 1.05827 0.00052 1.05879 B 7 -0.17037 1.99948 3.16397 0.00692 5.17037 N 8 -0.96187 1.99973 5.95395 0.00819 7.96187 ======================================================================= * Total * 0.00000 3.99921 13.97755 0.02324 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97755 ( 99.8397% of 14) Natural Minimal Basis 17.97676 ( 99.8709% of 18) Natural Rydberg Basis 0.02324 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95492 0.04508 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99921 ( 99.980% of 4) Valence Lewis 13.95572 ( 99.684% of 14) ================== ============================ Total Lewis 17.95492 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03586 ( 0.199% of 18) Rydberg non-Lewis 0.00922 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04508 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 8 ( 27.86%) 0.5279* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0049 0.0000 -0.0312 ( 72.14%) 0.8493* N 8 s( 21.51%)p 3.65( 78.43%)d 0.00( 0.05%) 0.0000 -0.4638 0.0081 0.0001 -0.3438 -0.0045 -0.0006 0.0000 0.8160 0.0146 0.0000 0.0199 0.0000 -0.0039 -0.0108 2. (1.99648) BD ( 1) H 2 - N 8 ( 27.86%) 0.5279* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0049 -0.0270 -0.0156 ( 72.14%) 0.8493* N 8 s( 21.52%)p 3.65( 78.43%)d 0.00( 0.05%) 0.0000 0.4638 -0.0081 -0.0001 0.3437 0.0045 0.7064 0.0126 0.4086 0.0073 0.0172 0.0100 0.0098 -0.0046 -0.0039 3. (1.99648) BD ( 1) H 3 - N 8 ( 27.86%) 0.5279* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0049 -0.0270 0.0156 ( 72.14%) 0.8493* N 8 s( 21.52%)p 3.65( 78.43%)d 0.00( 0.05%) 0.0000 -0.4638 0.0081 0.0001 -0.3437 -0.0045 0.7070 0.0127 -0.4075 -0.0073 0.0172 -0.0099 0.0098 0.0046 0.0039 4. (1.99081) BD ( 1) H 4 - B 7 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 0.0000 -0.0162 ( 46.87%) 0.6846* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 -0.2258 -0.0154 -0.0006 0.0000 0.8162 -0.0070 0.0000 -0.0039 0.0000 -0.0009 0.0298 5. (1.99082) BD ( 1) H 5 - B 7 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 -0.0140 0.0081 ( 46.87%) 0.6846* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.2259 -0.0154 0.7070 -0.0060 -0.4074 0.0035 -0.0034 0.0020 -0.0219 -0.0200 -0.0032 6. (1.99082) BD ( 1) H 6 - B 7 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 0.0140 0.0081 ( 46.87%) 0.6846* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.2259 -0.0154 -0.7064 0.0060 -0.4084 0.0035 0.0034 0.0020 0.0220 -0.0199 -0.0031 7. (1.99382) BD ( 1) B 7 - N 8 ( 18.12%) 0.4256* B 7 s( 15.47%)p 5.45( 84.27%)d 0.02( 0.26%) -0.0001 -0.3928 0.0205 -0.0002 -0.9176 -0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0439 0.0253 ( 81.88%) 0.9049* N 8 s( 35.39%)p 1.83( 64.61%)d 0.00( 0.00%) -0.0001 -0.5947 -0.0160 -0.0003 0.8026 -0.0434 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0012 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.25%)p 0.10( 8.75%) 0.0017 0.9553 0.2928 0.0000 0.0414 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 1.0000 0.0007 12. (0.00021) RY*( 3) H 1 s( 8.75%)p10.43( 91.25%) 0.0002 0.2957 -0.9451 0.0000 -0.1387 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.25%)p 0.10( 8.75%) 0.0017 0.9552 0.2929 -0.0358 -0.0208 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0006 0.5007 -0.8656 16. (0.00021) RY*( 3) H 2 s( 8.75%)p10.43( 91.25%) 0.0002 0.2958 -0.9451 0.1197 0.0699 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.25%)p 0.10( 8.75%) 0.0017 0.9553 0.2929 0.0359 -0.0207 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0005 -0.4995 -0.8663 20. (0.00021) RY*( 3) H 3 s( 8.75%)p10.43( 91.25%) 0.0002 0.2958 -0.9451 -0.1199 0.0697 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 0.1389 0.0000 0.0350 23. (0.00001) RY*( 2) H 4 s( 1.94%)p50.59( 98.06%) 24. (0.00001) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 25. (0.00001) RY*( 4) H 4 s( 0.15%)p99.99( 99.85%) 26. (0.00014) RY*( 1) H 5 s( 97.93%)p 0.02( 2.07%) -0.0007 0.9896 0.1394 0.0309 -0.0167 27. (0.00001) RY*( 2) H 5 s( 1.95%)p50.23( 98.05%) 28. (0.00001) RY*( 3) H 5 s( 0.11%)p99.99( 99.89%) 29. (0.00001) RY*( 4) H 5 s( 0.03%)p99.99( 99.97%) 30. (0.00014) RY*( 1) H 6 s( 97.93%)p 0.02( 2.07%) -0.0007 0.9896 0.1394 -0.0309 -0.0168 31. (0.00001) RY*( 2) H 6 s( 1.95%)p50.22( 98.05%) 32. (0.00001) RY*( 3) H 6 s( 0.11%)p99.99( 99.89%) 33. (0.00001) RY*( 4) H 6 s( 0.03%)p99.99( 99.97%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.47%)d 0.08( 7.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.2433 0.0000 0.1268 0.0001 0.0002 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0133 -0.9615 0.0000 -0.2435 -0.0003 0.0634 0.1099 36. (0.00067) RY*( 3) B 7 s( 1.85%)p50.63( 93.54%)d 2.50( 4.61%) 0.0000 0.0147 -0.0569 0.1225 -0.0470 0.9660 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.1861 -0.1074 37. (0.00002) RY*( 4) B 7 s( 98.98%)p 0.00( 0.15%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 6.02%)d15.61( 93.98%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.03%)d15.59( 93.97%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 1.61%)d61.23( 98.39%) 42. (0.00000) RY*( 9) B 7 s( 0.57%)p 7.48( 4.23%)d99.99( 95.21%) 43. (0.00000) RY*(10) B 7 s( 0.18%)p13.49( 2.45%)d99.99( 97.37%) 44. (0.00048) RY*( 1) N 8 s( 59.97%)p 0.63( 37.67%)d 0.04( 2.36%) 0.0000 -0.0190 0.7735 -0.0319 0.0350 0.6128 0.0000 0.0000 -0.0001 -0.0002 0.0000 0.0024 0.0000 -0.1332 0.0764 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0565 0.0000 0.0000 0.9734 0.0001 0.2204 0.0002 0.0004 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0021 -0.0001 0.0001 0.0013 0.0000 0.0000 0.0258 0.0544 0.0001 -0.9735 -0.0005 0.1098 0.1911 47. (0.00003) RY*( 4) N 8 s( 38.55%)p 1.59( 61.38%)d 0.00( 0.07%) 48. (0.00000) RY*( 5) N 8 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 49. (0.00000) RY*( 6) N 8 s( 99.67%)p 0.00( 0.33%)d 0.00( 0.00%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 52. (0.00000) RY*( 9) N 8 s( 1.39%)p 0.30( 0.42%)d70.65( 98.19%) 53. (0.00000) RY*(10) N 8 s( 0.48%)p 0.31( 0.15%)d99.99( 99.38%) 54. (0.00815) BD*( 1) H 1 - N 8 ( 72.14%) 0.8493* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0049 0.0000 -0.0312 ( 27.86%) -0.5279* N 8 s( 21.51%)p 3.65( 78.43%)d 0.00( 0.05%) 0.0000 -0.4638 0.0081 0.0001 -0.3438 -0.0045 -0.0006 0.0000 0.8160 0.0146 0.0000 0.0199 0.0000 -0.0039 -0.0108 55. (0.00815) BD*( 1) H 2 - N 8 ( 72.14%) 0.8493* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0049 -0.0270 -0.0156 ( 27.86%) -0.5279* N 8 s( 21.52%)p 3.65( 78.43%)d 0.00( 0.05%) 0.0000 0.4638 -0.0081 -0.0001 0.3437 0.0045 0.7064 0.0126 0.4086 0.0073 0.0172 0.0100 0.0098 -0.0046 -0.0039 56. (0.00815) BD*( 1) H 3 - N 8 ( 72.14%) 0.8493* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0049 -0.0270 0.0156 ( 27.86%) -0.5279* N 8 s( 21.52%)p 3.65( 78.43%)d 0.00( 0.05%) 0.0000 -0.4638 0.0081 0.0001 -0.3437 -0.0045 0.7070 0.0127 -0.4075 -0.0073 0.0172 -0.0099 0.0098 0.0046 0.0039 57. (0.00206) BD*( 1) H 4 - B 7 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0080 0.0000 0.0162 ( 53.13%) -0.7289* B 7 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 0.2258 0.0154 0.0006 0.0000 -0.8162 0.0070 0.0000 0.0039 0.0000 0.0009 -0.0298 58. (0.00206) BD*( 1) H 5 - B 7 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0080 0.0140 -0.0081 ( 53.13%) -0.7289* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.2259 0.0154 -0.7070 0.0060 0.4074 -0.0035 0.0034 -0.0020 0.0219 0.0200 0.0032 59. (0.00206) BD*( 1) H 6 - B 7 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0080 -0.0140 -0.0081 ( 53.13%) -0.7289* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.2259 0.0154 0.7064 -0.0060 0.4084 -0.0035 -0.0034 -0.0020 -0.0220 0.0199 0.0031 60. (0.00524) BD*( 1) B 7 - N 8 ( 81.88%) 0.9049* B 7 s( 15.47%)p 5.45( 84.27%)d 0.02( 0.26%) -0.0001 -0.3928 0.0205 -0.0002 -0.9176 -0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0439 0.0253 ( 18.12%) -0.4256* N 8 s( 35.39%)p 1.83( 64.61%)d 0.00( 0.00%) -0.0001 -0.5947 -0.0160 -0.0003 0.8026 -0.0434 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0012 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 8 21.1 180.1 -- -- -- 157.3 0.1 1.7 2. BD ( 1) H 2 - N 8 117.9 246.0 -- -- -- 62.5 64.2 1.7 3. BD ( 1) H 3 - N 8 117.8 114.0 -- -- -- 62.6 295.8 1.7 4. BD ( 1) H 4 - B 7 165.4 0.2 -- -- -- 16.6 180.1 2.0 5. BD ( 1) H 5 - B 7 61.1 286.7 -- -- -- 118.6 109.0 2.0 6. BD ( 1) H 6 - B 7 61.0 73.3 -- -- -- 118.7 251.0 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 8 / 35. RY*( 2) B 7 0.52 1.22 0.023 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 4. BD ( 1) H 4 - B 7 / 54. BD*( 1) H 1 - N 8 2.16 0.76 0.036 4. BD ( 1) H 4 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 7 / 56. BD*( 1) H 3 - N 8 2.16 0.76 0.036 5. BD ( 1) H 5 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 2.16 0.76 0.036 6. BD ( 1) H 6 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.01 6.86 0.074 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 8 1.99648 -0.67468 60(g),35(v) 2. BD ( 1) H 2 - N 8 1.99648 -0.67470 60(g) 3. BD ( 1) H 3 - N 8 1.99648 -0.67470 60(g) 4. BD ( 1) H 4 - B 7 1.99081 -0.33978 54(v),60(g) 5. BD ( 1) H 5 - B 7 1.99082 -0.33991 56(v),60(g) 6. BD ( 1) H 6 - B 7 1.99082 -0.33991 55(v),60(g) 7. BD ( 1) B 7 - N 8 1.99382 -0.59820 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) B 7 1.99947 -6.58894 60(g) 9. CR ( 1) N 8 1.99973 -14.26068 36(v),60(g) 10. RY*( 1) H 1 0.00119 0.71863 11. RY*( 2) H 1 0.00022 2.29782 12. RY*( 3) H 1 0.00021 2.15309 13. RY*( 4) H 1 0.00001 2.96002 14. RY*( 1) H 2 0.00119 0.71868 15. RY*( 2) H 2 0.00022 2.29782 16. RY*( 3) H 2 0.00021 2.15305 17. RY*( 4) H 2 0.00001 2.96006 18. RY*( 1) H 3 0.00119 0.71867 19. RY*( 2) H 3 0.00022 2.29782 20. RY*( 3) H 3 0.00021 2.15306 21. RY*( 4) H 3 0.00001 2.96005 22. RY*( 1) H 4 0.00014 0.83261 23. RY*( 2) H 4 0.00001 2.30088 24. RY*( 3) H 4 0.00001 2.33179 25. RY*( 4) H 4 0.00001 2.90658 26. RY*( 1) H 5 0.00014 0.83272 27. RY*( 2) H 5 0.00001 2.30083 28. RY*( 3) H 5 0.00001 2.76378 29. RY*( 4) H 5 0.00001 2.47489 30. RY*( 1) H 6 0.00014 0.83272 31. RY*( 2) H 6 0.00001 2.30083 32. RY*( 3) H 6 0.00001 2.76304 33. RY*( 4) H 6 0.00001 2.47563 34. RY*( 1) B 7 0.00100 0.54783 35. RY*( 2) B 7 0.00100 0.54802 36. RY*( 3) B 7 0.00067 0.60745 37. RY*( 4) B 7 0.00002 0.82439 38. RY*( 5) B 7 0.00000 3.51425 39. RY*( 6) B 7 0.00000 1.63826 40. RY*( 7) B 7 0.00000 1.63780 41. RY*( 8) B 7 0.00000 1.94533 42. RY*( 9) B 7 0.00000 1.86306 43. RY*( 10) B 7 0.00000 1.91901 44. RY*( 1) N 8 0.00048 1.25786 45. RY*( 2) N 8 0.00032 2.28999 46. RY*( 3) N 8 0.00032 2.29027 47. RY*( 4) N 8 0.00003 0.95529 48. RY*( 5) N 8 0.00000 0.76416 49. RY*( 6) N 8 0.00000 3.82327 50. RY*( 7) N 8 0.00000 0.76448 51. RY*( 8) N 8 0.00000 2.25204 52. RY*( 9) N 8 0.00000 2.28695 53. RY*( 10) N 8 0.00000 2.26385 54. BD*( 1) H 1 - N 8 0.00815 0.41797 55. BD*( 1) H 2 - N 8 0.00815 0.41802 56. BD*( 1) H 3 - N 8 0.00815 0.41802 57. BD*( 1) H 4 - B 7 0.00206 0.48695 58. BD*( 1) H 5 - B 7 0.00206 0.48729 59. BD*( 1) H 6 - B 7 0.00206 0.48730 60. BD*( 1) B 7 - N 8 0.00524 0.26788 ------------------------------- Total Lewis 17.95492 ( 99.7496%) Valence non-Lewis 0.03586 ( 0.1992%) Rydberg non-Lewis 0.00922 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0016 -0.0015 -0.0012 5.5552 18.5117 27.1650 Low frequencies --- 264.8215 632.8824 639.6197 Diagonal vibrational polarizability: 5.0066862 2.5462672 2.5473487 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 -- 264.8103 632.8824 639.6193 Red. masses -- 1.0078 4.9941 1.0452 Frc consts -- 0.0416 1.1786 0.2519 IR Inten -- 0.0000 13.9848 3.5743 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.45 0.00 -0.37 0.00 0.00 -0.49 0.12 -0.15 2 1 0.00 0.22 -0.39 -0.36 0.00 0.00 -0.03 0.11 -0.18 3 1 0.00 0.22 0.39 -0.36 0.00 0.00 0.52 0.09 -0.16 4 1 0.00 -0.36 0.00 0.28 0.00 -0.03 -0.38 0.09 -0.09 5 1 0.00 0.18 0.32 0.29 -0.03 0.01 0.41 0.05 -0.11 6 1 0.00 0.18 -0.32 0.29 0.03 0.01 -0.03 0.08 -0.13 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.02 0.02 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.03 0.04 4 5 6 A A A Frequencies -- 639.6293 1069.2367 1069.7120 Red. masses -- 1.0452 1.3351 1.3349 Frc consts -- 0.2520 0.8993 0.9000 IR Inten -- 3.5690 40.6480 40.5944 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 -0.18 -0.10 0.00 0.13 0.00 -0.45 0.00 -0.07 2 1 0.59 -0.14 -0.10 -0.39 0.08 -0.03 0.22 0.03 -0.11 3 1 -0.26 -0.16 -0.12 0.39 0.08 0.03 0.22 -0.03 -0.11 4 1 -0.25 -0.13 -0.06 0.00 -0.17 0.00 0.63 0.00 0.04 5 1 -0.21 -0.11 -0.09 -0.55 -0.07 -0.06 -0.31 0.06 0.14 6 1 0.46 -0.09 -0.06 0.54 -0.07 0.06 -0.32 -0.06 0.14 7 5 0.00 0.02 0.02 0.00 0.14 0.00 0.00 0.00 -0.14 8 7 0.00 0.04 0.03 0.00 -0.11 0.00 0.00 0.00 0.11 7 8 9 A A A Frequencies -- 1196.4527 1203.2591 1203.6575 Red. masses -- 1.1449 1.0610 1.0606 Frc consts -- 0.9656 0.9051 0.9054 IR Inten -- 108.4538 3.9206 3.4597 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 2 1 -0.02 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.01 3 1 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 4 1 0.53 0.00 0.16 -0.32 0.00 -0.14 0.00 0.75 0.00 5 1 0.55 0.18 -0.05 0.11 0.37 0.54 -0.24 0.09 0.38 6 1 0.55 -0.18 -0.05 0.11 -0.37 0.53 0.24 0.09 -0.39 7 5 -0.11 0.00 0.00 0.01 0.00 -0.07 0.00 -0.07 0.00 8 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1331.3491 1676.6223 1676.8018 Red. masses -- 1.1794 1.0556 1.0554 Frc consts -- 1.2317 1.7482 1.7484 IR Inten -- 113.2069 27.5167 27.4711 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.00 0.21 -0.29 -0.01 -0.15 0.00 0.75 0.00 2 1 0.53 -0.18 -0.11 0.14 -0.39 0.53 0.25 0.07 -0.38 3 1 0.53 0.18 -0.11 0.15 0.39 0.52 -0.25 0.08 0.39 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 5 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.01 6 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.01 7 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 7 -0.11 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 2471.8519 2531.4301 2532.9955 Red. masses -- 1.0218 1.1175 1.1177 Frc consts -- 3.6784 4.2193 4.2252 IR Inten -- 67.1717 231.1817 231.1479 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 3 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 4 1 -0.15 0.00 0.57 -0.21 0.00 0.77 0.00 -0.01 0.00 5 1 -0.15 0.48 -0.28 0.11 -0.36 0.19 -0.19 0.58 -0.34 6 1 -0.15 -0.48 -0.28 0.11 0.35 0.19 0.19 0.58 0.35 7 5 0.04 0.00 0.00 0.00 0.00 -0.10 0.00 -0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3462.7768 3579.1052 3579.2965 Red. masses -- 1.0271 1.0920 1.0920 Frc consts -- 7.2561 8.2420 8.2430 IR Inten -- 2.4661 27.7009 27.7146 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.00 0.55 -0.28 0.00 0.76 -0.02 -0.02 0.05 2 1 -0.18 -0.47 -0.27 0.13 0.30 0.16 0.25 0.59 0.35 3 1 -0.18 0.47 -0.27 0.16 -0.37 0.20 -0.24 0.54 -0.32 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.04 0.00 0.00 0.00 0.01 -0.08 0.00 -0.08 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55742 103.09061 103.09421 X 1.00000 0.00000 -0.00004 Y 0.00000 1.00000 0.00000 Z 0.00004 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52699 0.84017 0.84014 Rotational constants (GHZ): 73.49068 17.50636 17.50575 Zero-point vibrational energy 183994.6 (Joules/Mol) 43.97576 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 381.00 910.58 920.27 920.28 1538.39 (Kelvin) 1539.08 1721.43 1731.22 1731.79 1915.51 2412.28 2412.54 3556.44 3642.16 3644.41 4982.16 5149.53 5149.80 Zero-point correction= 0.070080 (Hartree/Particle) Thermal correction to Energy= 0.073921 Thermal correction to Enthalpy= 0.074865 Thermal correction to Gibbs Free Energy= 0.046582 Sum of electronic and zero-point Energies= -83.154610 Sum of electronic and thermal Energies= -83.150769 Sum of electronic and thermal Enthalpies= -83.149825 Sum of electronic and thermal Free Energies= -83.178108 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.386 12.005 59.527 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.609 6.043 3.099 Vibration 1 0.671 1.738 1.630 Q Log10(Q) Ln(Q) Total Bot 0.374840D-21 -21.426154 -49.335543 Total V=0 0.643073D+11 10.808260 24.886939 Vib (Bot) 0.952661D-32 -32.021062 -73.731220 Vib (Bot) 1 0.731727D+00 -0.135651 -0.312348 Vib (V=0) 0.163438D+01 0.213352 0.491262 Vib (V=0) 1 0.138624D+01 0.141839 0.326596 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578315D+04 3.762164 8.662704 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000123827 0.000000434 0.000048546 2 1 -0.000118516 -0.000026120 -0.000013971 3 1 -0.000120112 0.000028303 -0.000014384 4 1 -0.000043985 0.000000095 -0.000090689 5 1 -0.000064786 -0.000009902 -0.000036741 6 1 -0.000064669 0.000008821 -0.000037362 7 5 0.000138772 0.000001140 0.000194200 8 7 0.000397123 -0.000002771 -0.000049600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397123 RMS 0.000109289 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 --- 0.00267 0.01761 0.01762 0.04252 0.05833 Eigenvalues --- 0.05837 0.08909 0.08910 0.12366 0.14027 Eigenvalues --- 0.14031 0.19850 0.30447 0.50835 0.50916 Eigenvalues --- 0.61261 0.94660 0.94674 Angle between quadratic step and forces= 44.51 degrees. Linear search not attempted -- first point. TrRot= 0.000315 0.000001 0.000076 0.000000 0.000019 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.07336 -0.00012 0.00000 -0.00128 -0.00100 2.07236 Y1 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00303 Z1 -1.79612 0.00005 0.00000 -0.00048 -0.00044 -1.79657 X2 2.07326 -0.00012 0.00000 -0.00073 -0.00040 2.07286 Y2 1.55395 -0.00003 0.00000 0.00036 0.00036 1.55431 Z2 0.90071 -0.00001 0.00000 0.00014 0.00018 0.90088 X3 2.07328 -0.00012 0.00000 -0.00076 -0.00043 2.07286 Y3 -1.55698 0.00003 0.00000 -0.00035 -0.00035 -1.55734 Z3 0.89545 -0.00001 0.00000 0.00016 0.00019 0.89564 X4 -2.34492 -0.00004 0.00000 -0.00076 -0.00041 -2.34532 Y4 -0.00374 0.00000 0.00000 -0.00001 -0.00001 -0.00375 Z4 2.21289 -0.00009 0.00000 -0.00036 -0.00024 2.21266 X5 -2.34526 -0.00006 0.00000 -0.00037 -0.00008 -2.34534 Y5 1.91840 -0.00001 0.00000 -0.00059 -0.00059 1.91781 Z5 -1.10254 -0.00004 0.00000 -0.00029 -0.00017 -1.10271 X6 -2.34528 -0.00006 0.00000 -0.00035 -0.00006 -2.34534 Y6 -1.91466 0.00001 0.00000 0.00059 0.00060 -1.91406 Z6 -1.10902 -0.00004 0.00000 -0.00030 -0.00018 -1.10920 X7 -1.77045 0.00014 0.00000 0.00083 0.00114 -1.76931 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -0.00027 0.00019 0.00000 0.00047 0.00058 0.00031 X8 1.38112 0.00040 0.00000 0.00091 0.00122 1.38234 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 -0.00005 0.00000 0.00003 0.00008 0.00008 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.001223 0.001800 YES RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-5.007153D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-132|Freq|RB3LYP|6-31G(d,p)|B1H6N1|OPB16|10- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| NH3 Frequency||0,1|H,1.097173,0.001605,-0.950467|H,1.097121,0.822316,0 .476634|H,1.097135,-0.82392,0.473852|H,-1.240876,-0.001979,1.171012|H, -1.241057,1.015175,-0.583441|H,-1.241069,-1.013192,-0.586869|B,-0.9368 83,-0.000001,-0.000144|N,0.730855,0.,0.||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-83.22469|RMSD=6.378e-009|RMSF=1.093e-004|ZeroPoint=0.0700798 |Thermal=0.073921|Dipole=2.1894416,-0.0000024,-0.0003139|DipoleDeriv=0 .1654568,-0.0001021,0.0608399,-0.000063,0.2038277,0.0000557,0.0374825, 0.0000554,0.1715259,0.165551,-0.0525885,-0.0304678,-0.0323743,0.179683 ,-0.0139803,-0.018747,-0.0139943,0.1957014,0.1655447,0.0526956,-0.0302 916,0.0324407,0.1795877,0.0139278,-0.018639,0.0139419,0.1957947,-0.196 492,0.0000241,-0.0139968,-0.0001484,-0.1045983,0.0005085,0.0880988,0.0 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Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 12:57:13 2018.