Entering Link 1 = C:\G09W\l1.exe PID= 1084. 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: IA32W-G09RevD.01 24-Apr-2013 09-May-2019 ****************************************** %chk=C:\Users\bea\Desktop\2ndyrlab\01198491nh3bh3optimisation2.chk -------------------------------------------------------- # 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; ------------------------ NH3BH3 frequency and MOs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24136 0.83684 0.81882 H -1.24145 0.29088 -1.13415 H -1.24144 -1.12781 0.31528 H 1.09729 -0.67991 -0.66423 H 1.09677 0.9153 -0.2564 H 1.09638 -0.23528 0.92092 B -0.93683 0. -0.00005 N 0.73114 -0.00001 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 -1.241358 0.836844 0.818816 2 1 0 -1.241454 0.290879 -1.134148 3 1 0 -1.241440 -1.127808 0.315280 4 1 0 1.097285 -0.679911 -0.664228 5 1 0 1.096767 0.915304 -0.256403 6 1 0 1.096378 -0.235280 0.920922 7 5 0 -0.936828 0.000002 -0.000049 8 7 0 0.731137 -0.000005 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027843 0.000000 3 H 2.028153 2.028180 0.000000 4 H 3.157407 2.575453 2.574817 0.000000 5 H 2.574700 2.574416 3.157268 1.646521 0.000000 6 H 2.573885 3.156836 2.574646 1.646329 1.646189 7 B 1.209786 1.209788 1.210032 2.245224 2.244773 8 N 2.293798 2.293910 2.293992 1.018595 1.018439 6 7 8 6 H 0.000000 7 B 2.244431 0.000000 8 N 1.018259 1.667965 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 -1.241358 -0.837455 -0.818191 2 1 0 -1.241454 -0.290031 1.134365 3 1 0 -1.241440 1.127573 -0.316122 4 1 0 1.097285 0.680407 0.663720 5 1 0 1.096767 -0.915112 0.257087 6 1 0 1.096378 0.234592 -0.921098 7 5 0 -0.936828 -0.000002 0.000049 8 7 0 0.731137 0.000005 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4896642 17.5029436 17.5022747 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 40.4400048304 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-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=2582608. 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) = -83.2246903888 A.U. after 11 cycles NFock= 11 Conv=0.42D-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=2552820. 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 1.21D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.11D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.73D-07 2.88D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 5.59D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-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 -- -14.41337 -6.67460 -0.94746 -0.54789 -0.54784 Alpha occ. eigenvalues -- -0.50383 -0.34681 -0.26703 -0.26702 Alpha virt. eigenvalues -- 0.02817 0.10583 0.10590 0.18569 0.22066 Alpha virt. eigenvalues -- 0.22068 0.24962 0.45495 0.45499 0.47859 Alpha virt. eigenvalues -- 0.65282 0.65292 0.66867 0.78893 0.80138 Alpha virt. eigenvalues -- 0.80149 0.88740 0.95662 0.95665 0.99950 Alpha virt. eigenvalues -- 1.18493 1.18503 1.44160 1.54900 1.54912 Alpha virt. eigenvalues -- 1.66088 1.76064 1.76091 2.00536 2.08655 Alpha virt. eigenvalues -- 2.18108 2.18154 2.27035 2.27045 2.29444 Alpha virt. eigenvalues -- 2.44322 2.44334 2.44784 2.69164 2.69181 Alpha virt. eigenvalues -- 2.72509 2.90670 2.90682 3.04062 3.16373 Alpha virt. eigenvalues -- 3.21893 3.21916 3.40199 3.40223 3.63695 Alpha virt. eigenvalues -- 4.11353 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41337 -6.67460 -0.94746 -0.54789 -0.54784 1 1 H 1S 0.00004 -0.00063 0.00783 -0.00490 -0.01965 2 2S 0.00008 0.00507 0.00792 -0.00468 -0.01881 3 3PX -0.00002 0.00009 0.00083 -0.00014 -0.00058 4 3PY 0.00001 0.00021 0.00096 -0.00069 -0.00016 5 3PZ 0.00001 0.00021 0.00094 0.00056 -0.00046 6 2 H 1S 0.00004 -0.00063 0.00783 0.01939 0.00553 7 2S 0.00008 0.00507 0.00792 0.01858 0.00531 8 3PX -0.00002 0.00009 0.00083 0.00057 0.00016 9 3PY 0.00000 0.00007 0.00033 -0.00014 0.00088 10 3PZ -0.00001 -0.00029 -0.00130 -0.00048 0.00010 11 3 H 1S 0.00004 -0.00063 0.00783 -0.01455 0.01398 12 2S 0.00008 0.00507 0.00792 -0.01393 0.01341 13 3PX -0.00002 0.00009 0.00083 -0.00043 0.00041 14 3PY -0.00001 -0.00029 -0.00129 0.00048 -0.00012 15 3PZ 0.00000 0.00008 0.00036 0.00052 0.00071 16 4 H 1S 0.00022 0.00012 0.13828 0.06599 0.26601 17 2S -0.00040 0.00134 0.01201 0.03723 0.15007 18 3PX 0.00003 -0.00023 -0.00529 -0.00157 -0.00635 19 3PY 0.00006 -0.00009 -0.01321 -0.00987 -0.00445 20 3PZ 0.00006 -0.00009 -0.01289 0.00689 -0.00844 21 5 H 1S 0.00022 0.00012 0.13834 0.19738 -0.19008 22 2S -0.00040 0.00134 0.01201 0.11133 -0.10722 23 3PX 0.00003 -0.00023 -0.00528 -0.00471 0.00455 24 3PY -0.00008 0.00013 0.01778 0.00877 -0.00387 25 3PZ 0.00002 -0.00004 -0.00500 0.00631 0.01020 26 6 H 1S 0.00022 0.00012 0.13841 -0.26331 -0.07582 27 2S -0.00040 0.00134 0.01201 -0.14850 -0.04276 28 3PX 0.00003 -0.00023 -0.00528 0.00628 0.00182 29 3PY 0.00002 -0.00003 -0.00456 -0.00105 0.01198 30 3PZ -0.00008 0.00013 0.01790 -0.00953 0.00039 31 7 B 1S -0.00001 0.99298 -0.02703 0.00003 0.00008 32 2S -0.00017 0.05630 0.03783 -0.00004 -0.00011 33 2PX 0.00021 0.00146 0.04152 -0.00003 -0.00005 34 2PY 0.00000 0.00000 0.00000 -0.02397 0.04092 35 2PZ 0.00000 0.00000 -0.00001 0.04092 0.02397 36 3S -0.00073 -0.02601 -0.01981 -0.00003 -0.00006 37 3PX -0.00024 -0.00134 -0.00934 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00091 -0.00156 39 3PZ 0.00000 0.00000 -0.00001 -0.00155 -0.00092 40 4XX 0.00046 -0.00924 0.01344 -0.00001 -0.00001 41 4YY 0.00000 -0.00921 -0.00343 -0.00077 0.00018 42 4ZZ 0.00000 -0.00921 -0.00343 0.00077 -0.00017 43 4XY 0.00000 0.00000 0.00000 -0.00369 0.00630 44 4XZ 0.00000 0.00000 0.00000 0.00630 0.00369 45 4YZ 0.00000 0.00000 0.00000 -0.00020 -0.00089 46 8 N 1S 0.99264 -0.00011 -0.20477 -0.00002 -0.00002 47 2S 0.03475 0.00002 0.42799 0.00004 0.00004 48 2PX 0.00085 0.00036 0.06401 0.00020 0.00033 49 2PY 0.00000 0.00000 -0.00003 -0.25016 0.42696 50 2PZ 0.00000 0.00000 -0.00011 0.42699 0.25014 51 3S 0.00450 0.00153 0.43473 0.00009 0.00008 52 3PX -0.00033 -0.00171 0.02087 0.00012 0.00019 53 3PY 0.00000 0.00000 -0.00001 -0.12793 0.21838 54 3PZ 0.00000 0.00000 -0.00003 0.21835 0.12794 55 4XX -0.00847 -0.00058 -0.00781 0.00001 0.00001 56 4YY -0.00828 -0.00020 -0.00880 0.01214 -0.00270 57 4ZZ -0.00828 -0.00020 -0.00880 -0.01215 0.00268 58 4XY 0.00000 0.00000 0.00000 -0.00984 0.01680 59 4XZ 0.00000 0.00000 0.00000 0.01679 0.00984 60 4YZ 0.00000 0.00000 0.00000 0.00311 0.01399 6 7 8 9 10 O O O O V Eigenvalues -- -0.50383 -0.34681 -0.26703 -0.26702 0.02817 1 1 H 1S -0.10021 0.13732 -0.26599 -0.05613 0.01762 2 2S -0.07594 0.14676 -0.31120 -0.06566 -0.10507 3 3PX -0.00295 -0.00065 -0.00484 -0.00102 -0.00460 4 3PY -0.00523 0.00428 -0.00469 0.00288 0.00119 5 3PZ -0.00512 0.00419 -0.00302 -0.00460 0.00117 6 2 H 1S -0.10022 0.13727 0.18168 -0.20226 0.01755 7 2S -0.07597 0.14669 0.21255 -0.23658 -0.10512 8 3PX -0.00295 -0.00065 0.00331 -0.00368 -0.00460 9 3PY -0.00181 0.00148 0.00484 0.00248 0.00041 10 3PZ 0.00709 -0.00580 -0.00262 0.00493 -0.00161 11 3 H 1S -0.10018 0.13717 0.08439 0.25849 0.01758 12 2S -0.07594 0.14661 0.09876 0.30245 -0.10506 13 3PX -0.00295 -0.00066 0.00154 0.00470 -0.00460 14 3PY 0.00704 -0.00576 -0.00028 -0.00557 -0.00161 15 3PZ -0.00198 0.00162 0.00543 -0.00019 0.00045 16 4 H 1S 0.06588 0.04116 -0.06484 -0.01374 -0.06484 17 2S 0.03285 0.06125 -0.06826 -0.01442 -0.84380 18 3PX 0.00819 0.00995 -0.00220 -0.00047 -0.00243 19 3PY -0.00438 -0.00210 0.00102 -0.00102 -0.00852 20 3PZ -0.00428 -0.00206 0.00049 0.00137 -0.00831 21 5 H 1S 0.06607 0.04110 0.02053 0.06302 -0.06474 22 2S 0.03297 0.06122 0.02163 0.06633 -0.84324 23 3PX 0.00819 0.00995 0.00070 0.00215 -0.00242 24 3PY 0.00590 0.00283 -0.00012 0.00115 0.01146 25 3PZ -0.00167 -0.00080 -0.00167 0.00023 -0.00321 26 6 H 1S 0.06611 0.04110 0.04431 -0.04926 -0.06462 27 2S 0.03300 0.06123 0.04660 -0.05182 -0.84260 28 3PX 0.00820 0.00995 0.00151 -0.00168 -0.00241 29 3PY -0.00152 -0.00073 -0.00142 -0.00092 -0.00293 30 3PZ 0.00593 0.00284 0.00040 -0.00107 0.01154 31 7 B 1S 0.16044 -0.09553 -0.00002 -0.00002 -0.01379 32 2S -0.24180 0.16420 0.00004 0.00003 0.01917 33 2PX -0.07411 -0.23492 -0.00007 -0.00004 -0.11817 34 2PY 0.00002 -0.00013 0.20794 0.31130 0.00000 35 2PZ -0.00003 -0.00002 0.31134 -0.20794 -0.00002 36 3S -0.15356 0.13998 0.00003 0.00005 0.21188 37 3PX -0.01269 -0.04999 -0.00004 -0.00001 -0.22372 38 3PY 0.00001 -0.00003 0.08731 0.13076 -0.00004 39 3PZ 0.00002 0.00000 0.13074 -0.08735 -0.00012 40 4XX -0.01028 -0.03165 0.00000 0.00000 -0.00569 41 4YY 0.00312 0.01772 -0.00481 0.02044 -0.00123 42 4ZZ 0.00312 0.01772 0.00482 -0.02043 -0.00123 43 4XY 0.00000 0.00000 -0.00330 -0.00495 0.00000 44 4XZ 0.00000 0.00000 -0.00495 0.00331 0.00001 45 4YZ 0.00000 0.00000 -0.02360 -0.00555 0.00000 46 8 N 1S 0.01266 0.05036 0.00000 0.00001 -0.13141 47 2S -0.02587 -0.12073 -0.00001 -0.00003 0.19930 48 2PX 0.39115 0.38004 0.00007 0.00006 0.16051 49 2PY -0.00022 -0.00003 -0.03992 -0.05980 0.00004 50 2PZ -0.00037 -0.00014 -0.05980 0.03994 0.00024 51 3S -0.05288 -0.22905 0.00001 -0.00008 1.77371 52 3PX 0.24649 0.25600 0.00006 0.00003 0.30152 53 3PY -0.00012 -0.00003 -0.01291 -0.01941 0.00006 54 3PZ -0.00020 -0.00011 -0.01940 0.01295 0.00035 55 4XX -0.00290 0.01056 -0.00001 0.00000 -0.02854 56 4YY 0.00143 -0.00034 -0.00128 0.00540 -0.04115 57 4ZZ 0.00143 -0.00034 0.00128 -0.00540 -0.04114 58 4XY -0.00001 0.00000 -0.00882 -0.01320 0.00000 59 4XZ -0.00002 -0.00001 -0.01320 0.00881 0.00000 60 4YZ -0.00001 0.00000 -0.00623 -0.00147 -0.00001 11 12 13 14 15 V V V V V Eigenvalues -- 0.10583 0.10590 0.18569 0.22066 0.22068 1 1 H 1S -0.00702 0.00203 0.04535 0.07707 0.07004 2 2S 0.02607 -0.00696 0.31473 1.40162 1.27532 3 3PX 0.00344 -0.00099 0.01321 -0.00012 -0.00011 4 3PY 0.00070 0.00137 -0.00280 0.00809 -0.00894 5 3PZ -0.00014 -0.00157 -0.00272 -0.00831 0.00911 6 2 H 1S 0.00175 -0.00704 0.04532 0.02209 -0.10179 7 2S -0.00724 0.02695 0.31444 0.40155 -1.85135 8 3PX -0.00087 0.00348 0.01321 -0.00003 0.00016 9 3PY 0.00200 0.00061 -0.00097 0.01633 0.00356 10 3PZ 0.00061 -0.00026 0.00378 0.00418 0.00088 11 3 H 1S 0.00530 0.00500 0.04541 -0.09921 0.03173 12 2S -0.01946 -0.01930 0.31553 -1.80580 0.57812 13 3PX -0.00258 -0.00248 0.01321 0.00016 -0.00005 14 3PY 0.00069 -0.00014 0.00376 0.00138 0.00445 15 3PZ 0.00136 -0.00157 -0.00105 0.00507 0.01582 16 4 H 1S 0.13331 -0.03845 -0.04220 -0.04029 -0.03658 17 2S 1.51007 -0.43524 -0.43308 -0.07589 -0.06975 18 3PX 0.00549 -0.00158 0.00399 -0.01366 -0.01243 19 3PY 0.00160 -0.00639 -0.00147 -0.00120 0.00025 20 3PZ 0.00472 0.00472 -0.00144 0.00018 -0.00122 21 5 H 1S -0.09994 -0.09620 -0.04229 0.05173 -0.01660 22 2S -1.13292 -1.09021 -0.43341 0.09852 -0.03106 23 3PX -0.00412 -0.00395 0.00398 0.01761 -0.00563 24 3PY 0.00168 0.00467 0.00197 -0.00103 -0.00007 25 3PZ -0.00635 0.00479 -0.00056 -0.00016 -0.00139 26 6 H 1S -0.03334 0.13460 -0.04229 -0.01156 0.05311 27 2S -0.37847 1.52691 -0.43379 -0.02299 0.10161 28 3PX -0.00137 0.00554 0.00399 -0.00392 0.01805 29 3PY -0.00795 -0.00080 -0.00051 -0.00140 -0.00006 30 3PZ -0.00088 -0.00483 0.00198 -0.00014 -0.00101 31 7 B 1S -0.00004 0.00004 -0.03300 -0.00021 0.00014 32 2S 0.00006 -0.00004 0.02347 0.00031 -0.00018 33 2PX -0.00003 0.00007 0.36083 0.00012 -0.00013 34 2PY -0.02864 -0.01526 -0.00013 0.30255 -0.01096 35 2PZ -0.01525 0.02862 0.00006 0.01087 0.30250 36 3S 0.00042 -0.00044 0.16850 0.00221 -0.00187 37 3PX -0.00021 0.00027 1.36273 0.00059 -0.00052 38 3PY 0.12358 0.06711 -0.00054 1.89284 -0.06869 39 3PZ 0.06697 -0.12392 0.00036 0.06871 1.89301 40 4XX 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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 0.52254 2 2S 0.58881 3 3PX 0.00090 4 3PY 0.00239 5 3PZ 0.00233 6 2 H 1S 0.52254 7 2S 0.58878 8 3PX 0.00090 9 3PY 0.00123 10 3PZ 0.00348 11 3 H 1S 0.52247 12 2S 0.58892 13 3PX 0.00090 14 3PY 0.00345 15 3PZ 0.00126 16 4 H 1S 0.50805 17 2S 0.16576 18 3PX 0.00657 19 3PY 0.00881 20 3PZ 0.00859 21 5 H 1S 0.50812 22 2S 0.16568 23 3PX 0.00657 24 3PY 0.01257 25 3PZ 0.00483 26 6 H 1S 0.50819 27 2S 0.16558 28 3PX 0.00658 29 3PY 0.00472 30 3PZ 0.01269 31 7 B 1S 1.99158 32 2S 0.51488 33 2PX 0.31529 34 2PY 0.60238 35 2PZ 0.60247 36 3S 0.33501 37 3PX 0.04274 38 3PY 0.25524 39 3PZ 0.25525 40 4XX 0.00903 41 4YY 0.01262 42 4ZZ 0.01262 43 4XY 0.00280 44 4XZ 0.00280 45 4YZ 0.00959 46 8 N 1S 1.99170 47 2S 0.78805 48 2PX 0.92305 49 2PY 0.80883 50 2PZ 0.80889 51 3S 0.84740 52 3PX 0.57279 53 3PY 0.43253 54 3PZ 0.43249 55 4XX -0.01309 56 4YY -0.01099 57 4ZZ -0.01099 58 4XY 0.00813 59 4XZ 0.00813 60 4YZ 0.00458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766718 -0.020050 -0.020036 0.003404 -0.001437 -0.001445 2 H -0.020050 0.766649 -0.020020 -0.001439 -0.001443 0.003403 3 H -0.020036 -0.020020 0.766763 -0.001443 0.003404 -0.001436 4 H 0.003404 -0.001439 -0.001443 0.419032 -0.021366 -0.021371 5 H -0.001437 -0.001443 0.003404 -0.021366 0.419005 -0.021369 6 H -0.001445 0.003403 -0.001436 -0.021371 -0.021369 0.418962 7 B 0.417371 0.417393 0.417337 -0.017522 -0.017536 -0.017540 8 N -0.027568 -0.027565 -0.027566 0.338490 0.338516 0.338555 7 8 1 H 0.417371 -0.027568 2 H 0.417393 -0.027565 3 H 0.417337 -0.027566 4 H -0.017522 0.338490 5 H -0.017536 0.338516 6 H -0.017540 0.338555 7 B 3.581952 0.182850 8 N 0.182850 6.475780 Mulliken charges: 1 1 H -0.116957 2 H -0.116928 3 H -0.117002 4 H 0.302216 5 H 0.302227 6 H 0.302241 7 B 0.035695 8 N -0.591491 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315192 8 N 0.315192 APT charges: 1 1 H -0.235333 2 H -0.235343 3 H -0.235394 4 H 0.180531 5 H 0.180553 6 H 0.180589 7 B 0.527666 8 N -0.363269 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178404 8 N 0.178404 Electronic spatial extent (au): = 117.9317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5646 Y= -0.0005 Z= -0.0004 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1054 YY= -15.5748 ZZ= -15.5750 XY= 0.0008 XZ= 0.0006 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3536 YY= 0.1769 ZZ= 0.1767 XY= 0.0008 XZ= 0.0006 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3916 YYY= -1.0852 ZZZ= -1.1656 XYY= 8.1071 XXY= -0.0003 XXZ= 0.0018 XZZ= 8.1055 YZZ= 1.0826 YYZ= 1.1644 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6878 YYYY= -34.2935 ZZZZ= -34.2859 XXXY= 0.0041 XXXZ= 0.0040 YYYX= -0.5300 YYYZ= 0.0009 ZZZX= -0.5742 ZZZY= 0.0006 XXYY= -23.5181 XXZZ= -23.5183 YYZZ= -11.4302 XXYZ= 0.0022 YYXZ= 0.5746 ZZXY= 0.5330 N-N= 4.044000483038D+01 E-N=-2.729676085634D+02 KE= 8.236789911463D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413373 21.956794 2 O -6.674599 10.799439 3 O -0.947464 1.854172 4 O -0.547886 1.348184 5 O -0.547844 1.347993 6 O -0.503827 1.216615 7 O -0.346808 1.214128 8 O -0.267030 0.723345 9 O -0.267020 0.723279 10 V 0.028169 1.063266 11 V 0.105826 1.056101 12 V 0.105904 1.055873 13 V 0.185685 1.078377 14 V 0.220658 0.666443 15 V 0.220680 0.666434 16 V 0.249620 1.207572 17 V 0.454947 1.389557 18 V 0.454992 1.389631 19 V 0.478585 1.641758 20 V 0.652824 1.724116 21 V 0.652923 1.724107 22 V 0.668671 2.060674 23 V 0.788927 2.228225 24 V 0.801381 2.818133 25 V 0.801491 2.818146 26 V 0.887398 2.303425 27 V 0.956618 2.076405 28 V 0.956650 2.076439 29 V 0.999504 2.325466 30 V 1.184930 2.115832 31 V 1.185035 2.116045 32 V 1.441604 2.589057 33 V 1.548997 2.505622 34 V 1.549116 2.505814 35 V 1.660884 2.852098 36 V 1.760640 2.729941 37 V 1.760906 2.730287 38 V 2.005360 2.906819 39 V 2.086551 2.772331 40 V 2.181084 3.442313 41 V 2.181537 3.442739 42 V 2.270353 3.109419 43 V 2.270453 3.109640 44 V 2.294436 3.614735 45 V 2.443220 3.301777 46 V 2.443340 3.302044 47 V 2.447839 3.174288 48 V 2.691644 3.490248 49 V 2.691812 3.490372 50 V 2.725089 3.722681 51 V 2.906699 3.974440 52 V 2.906818 3.974533 53 V 3.040621 4.391429 54 V 3.163735 5.631832 55 V 3.218930 4.593230 56 V 3.219156 4.594046 57 V 3.401988 5.213129 58 V 3.402226 5.214365 59 V 3.636954 7.739265 60 V 4.113532 9.217223 Total kinetic energy from orbitals= 8.236789911463D+01 Exact polarizability: 22.949 0.000 24.109 0.003 0.000 24.103 Approx polarizability: 26.336 0.001 31.240 0.005 0.001 31.232 ******************************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: NH3BH3 frequency and MOs Storage needed: 11124 in NPA, 14659 in NBO ( 33554198 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05827 0.04397 2 H 1 S Ryd( 2S) 0.00014 0.80207 3 H 1 px Ryd( 2p) 0.00008 2.33620 4 H 1 py Ryd( 2p) 0.00015 2.62460 5 H 1 pz Ryd( 2p) 0.00015 2.61133 6 H 2 S Val( 1S) 1.05826 0.04399 7 H 2 S Ryd( 2S) 0.00014 0.80208 8 H 2 px Ryd( 2p) 0.00008 2.33626 9 H 2 py Ryd( 2p) 0.00003 2.36689 10 H 2 pz Ryd( 2p) 0.00027 2.86905 11 H 3 S Val( 1S) 1.05828 0.04386 12 H 3 S Ryd( 2S) 0.00014 0.80216 13 H 3 px Ryd( 2p) 0.00008 2.33610 14 H 3 py Ryd( 2p) 0.00027 2.86214 15 H 3 pz Ryd( 2p) 0.00003 2.37335 16 H 4 S Val( 1S) 0.56156 0.09975 17 H 4 S Ryd( 2S) 0.00110 0.55195 18 H 4 px Ryd( 2p) 0.00031 2.37533 19 H 4 py Ryd( 2p) 0.00040 2.61382 20 H 4 pz Ryd( 2p) 0.00039 2.59852 21 H 5 S Val( 1S) 0.56157 0.09991 22 H 5 S Ryd( 2S) 0.00110 0.55191 23 H 5 px Ryd( 2p) 0.00031 2.37528 24 H 5 py Ryd( 2p) 0.00054 2.86983 25 H 5 pz Ryd( 2p) 0.00025 2.34317 26 H 6 S Val( 1S) 0.56159 0.10010 27 H 6 S Ryd( 2S) 0.00110 0.55183 28 H 6 px Ryd( 2p) 0.00031 2.37531 29 H 6 py Ryd( 2p) 0.00024 2.33580 30 H 6 pz Ryd( 2p) 0.00054 2.87787 31 B 7 S Cor( 1S) 1.99948 -6.58894 32 B 7 S Val( 2S) 0.85094 0.04293 33 B 7 S Ryd( 3S) 0.00019 0.80505 34 B 7 S Ryd( 4S) 0.00001 3.57308 35 B 7 px Val( 2p) 0.40526 0.09577 36 B 7 px Ryd( 3p) 0.00133 0.48329 37 B 7 py Val( 2p) 0.95392 0.11558 38 B 7 py Ryd( 3p) 0.00097 0.44946 39 B 7 pz Val( 2p) 0.95396 0.11562 40 B 7 pz Ryd( 3p) 0.00097 0.44945 41 B 7 dxy Ryd( 3d) 0.00008 1.70331 42 B 7 dxz Ryd( 3d) 0.00008 1.70336 43 B 7 dyz Ryd( 3d) 0.00093 1.98487 44 B 7 dx2y2 Ryd( 3d) 0.00130 1.95040 45 B 7 dz2 Ryd( 3d) 0.00105 1.97333 46 N 8 S Cor( 1S) 1.99973 -14.26078 47 N 8 S Val( 2S) 1.43838 -0.67176 48 N 8 S Ryd( 3S) 0.00104 1.39039 49 N 8 S Ryd( 4S) 0.00000 3.83684 50 N 8 px Val( 2p) 1.62704 -0.30114 51 N 8 px Ryd( 3p) 0.00337 0.80001 52 N 8 py Val( 2p) 1.44426 -0.27991 53 N 8 py Ryd( 3p) 0.00046 0.76246 54 N 8 pz Val( 2p) 1.44426 -0.27988 55 N 8 pz Ryd( 3p) 0.00047 0.76239 56 N 8 dxy Ryd( 3d) 0.00112 2.16309 57 N 8 dxz Ryd( 3d) 0.00112 2.16289 58 N 8 dyz Ryd( 3d) 0.00029 2.38699 59 N 8 dx2y2 Ryd( 3d) 0.00010 2.32242 60 N 8 dz2 Ryd( 3d) 0.00023 2.36608 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05879 0.00000 1.05827 0.00052 1.05879 H 2 -0.05878 0.00000 1.05826 0.00052 1.05878 H 3 -0.05880 0.00000 1.05828 0.00052 1.05880 H 4 0.43625 0.00000 0.56156 0.00219 0.56375 H 5 0.43624 0.00000 0.56157 0.00219 0.56376 H 6 0.43622 0.00000 0.56159 0.00219 0.56378 B 7 -0.17048 1.99948 3.16408 0.00692 5.17048 N 8 -0.96186 1.99973 5.95394 0.00819 7.96186 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02324 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 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( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) 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 17.95497 0.04503 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95577 ( 99.684% of 14) ================== ============================ Total Lewis 17.95497 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03581 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04503 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99083) BD ( 1) H 1 - B 7 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 0.0116 0.0113 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.2259 -0.0155 -0.5837 0.0050 -0.5704 0.0049 0.0028 0.0028 0.0253 -0.0139 0.0073 2. (1.99085) BD ( 1) H 2 - B 7 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 0.0040 -0.0157 ( 46.87%) 0.6847* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.2260 -0.0154 -0.2021 0.0017 0.7906 -0.0067 0.0010 -0.0039 -0.0122 -0.0025 0.0271 3. (1.99084) BD ( 1) H 3 - B 7 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 -0.0156 0.0044 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.2260 -0.0154 0.7858 -0.0067 -0.2203 0.0019 -0.0038 0.0011 -0.0132 -0.0244 -0.0109 4. (1.99648) BD ( 1) H 4 - N 8 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0049 -0.0223 -0.0218 ( 72.14%) 0.8493* N 8 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 0.3438 0.0045 0.5840 0.0104 0.5698 0.0102 0.0142 0.0139 0.0113 -0.0019 0.0008 5. (1.99648) BD ( 1) H 5 - N 8 ( 27.86%) 0.5279* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0049 -0.0300 0.0084 ( 72.14%) 0.8493* N 8 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 -0.4639 0.0081 0.0001 -0.3435 -0.0045 0.7856 0.0141 -0.2208 -0.0040 0.0191 -0.0054 0.0059 0.0066 0.0074 6. (1.99648) BD ( 1) H 6 - N 8 ( 27.86%) 0.5279* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0048 0.0077 -0.0302 ( 72.14%) 0.8493* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.3433 -0.0046 -0.2015 -0.0036 0.7909 0.0142 -0.0049 0.0192 0.0054 -0.0032 -0.0097 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.48%)p 5.44( 84.26%)d 0.02( 0.26%) -0.0001 -0.3929 0.0205 -0.0003 -0.9176 -0.0261 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0439 0.0253 ( 81.89%) 0.9049* N 8 s( 35.35%)p 1.83( 64.65%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.8029 -0.0435 -0.0001 0.0000 -0.0003 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. (0.00014) RY*( 1) H 1 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.1387 -0.0249 -0.0241 11. (0.00001) RY*( 2) H 1 s( 1.93%)p50.76( 98.07%) 12. (0.00001) RY*( 3) H 1 s( 0.07%)p99.99( 99.93%) 13. (0.00001) RY*( 4) H 1 s( 0.07%)p99.99( 99.93%) 14. (0.00014) RY*( 1) H 2 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 0.1389 -0.0088 0.0336 15. (0.00001) RY*( 2) H 2 s( 1.94%)p50.63( 98.06%) 16. (0.00001) RY*( 3) H 2 s( 0.01%)p 1.00( 99.99%) 17. (0.00001) RY*( 4) H 2 s( 0.14%)p99.99( 99.86%) 18. (0.00014) RY*( 1) H 3 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 0.1389 0.0334 -0.0094 19. (0.00001) RY*( 2) H 3 s( 1.94%)p50.62( 98.06%) 20. (0.00001) RY*( 3) H 3 s( 0.13%)p99.99( 99.87%) 21. (0.00001) RY*( 4) H 3 s( 0.01%)p99.99( 99.99%) 22. (0.00119) RY*( 1) H 4 s( 91.21%)p 0.10( 8.79%) 0.0017 0.9550 0.2936 -0.0298 -0.0290 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0018 -0.0060 -0.6976 0.7164 24. (0.00021) RY*( 3) H 4 s( 8.79%)p10.38( 91.21%) 0.0002 0.2965 -0.9449 0.1039 0.0925 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.20%)p 0.10( 8.80%) 0.0017 0.9550 0.2938 0.0399 -0.0114 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0017 -0.0047 0.2698 0.9629 28. (0.00021) RY*( 3) H 5 s( 8.80%)p10.36( 91.20%) 0.0002 0.2967 -0.9448 -0.1348 0.0326 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0016 0.9549 0.2941 -0.0103 0.0402 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0014 -0.0045 0.9692 0.2462 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.34( 91.18%) 0.0002 0.2970 -0.9448 0.0296 -0.1353 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0133 0.9615 0.0000 0.0001 0.2435 -0.0001 0.0928 0.0433 0.0749 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0133 0.9614 -0.0002 0.2437 0.0864 -0.0464 -0.0805 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.79( 93.54%)d 2.51( 4.61%) 0.0000 0.0148 -0.0566 0.1225 -0.0470 0.9660 0.0000 -0.0001 0.0000 -0.0004 0.0000 -0.0001 0.0000 0.1860 -0.1074 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 6.03%)d15.58( 93.97%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.04%)d15.56( 93.96%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 1.61%)d61.21( 98.39%) 42. (0.00000) RY*( 9) B 7 s( 0.56%)p 7.50( 4.23%)d99.99( 95.21%) 43. (0.00000) RY*(10) B 7 s( 0.18%)p13.53( 2.45%)d99.99( 97.37%) 44. (0.00048) RY*( 1) N 8 s( 59.90%)p 0.63( 37.74%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0350 0.6134 0.0000 -0.0001 0.0000 -0.0007 0.0001 -0.0003 -0.0001 -0.1329 0.0769 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0258 0.0558 0.0000 0.0001 -0.9735 -0.0007 -0.1613 -0.0751 -0.1300 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0006 0.0000 0.0009 -0.0258 -0.0560 -0.0006 0.9735 0.1501 -0.0806 -0.1398 47. (0.00003) RY*( 4) N 8 s( 38.63%)p 1.59( 61.30%)d 0.00( 0.07%) 48. (0.00000) RY*( 5) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 49. (0.00000) RY*( 6) N 8 s( 99.67%)p 0.00( 0.32%)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( 1.38%)p 0.31( 0.43%)d71.04( 98.19%) 53. (0.00000) RY*(10) N 8 s( 0.47%)p 0.32( 0.15%)d99.99( 99.38%) 54. (0.00206) BD*( 1) H 1 - B 7 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0080 -0.0116 -0.0113 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.2259 0.0155 0.5837 -0.0050 0.5704 -0.0049 -0.0028 -0.0028 -0.0253 0.0139 -0.0073 55. (0.00206) BD*( 1) H 2 - B 7 ( 46.87%) 0.6847* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0080 -0.0040 0.0157 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.2260 0.0154 0.2021 -0.0017 -0.7906 0.0067 -0.0010 0.0039 0.0122 0.0025 -0.0271 56. (0.00206) BD*( 1) H 3 - B 7 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0080 0.0156 -0.0044 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.2260 0.0154 -0.7858 0.0067 0.2203 -0.0019 0.0038 -0.0011 0.0132 0.0244 0.0109 57. (0.00814) BD*( 1) H 4 - N 8 ( 72.14%) 0.8493* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0049 -0.0223 -0.0218 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 0.3438 0.0045 0.5840 0.0104 0.5698 0.0102 0.0142 0.0139 0.0113 -0.0019 0.0008 58. (0.00813) BD*( 1) H 5 - N 8 ( 72.14%) 0.8493* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0049 -0.0300 0.0084 ( 27.86%) -0.5279* N 8 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 -0.4639 0.0081 0.0001 -0.3435 -0.0045 0.7856 0.0141 -0.2208 -0.0040 0.0191 -0.0054 0.0059 0.0066 0.0074 59. (0.00812) BD*( 1) H 6 - N 8 ( 72.14%) 0.8493* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0048 0.0077 -0.0302 ( 27.86%) -0.5279* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.3433 -0.0046 -0.2015 -0.0036 0.7909 0.0142 -0.0049 0.0192 0.0054 -0.0032 -0.0097 60. (0.00525) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.48%)p 5.44( 84.26%)d 0.02( 0.26%) -0.0001 -0.3929 0.0205 -0.0003 -0.9176 -0.0261 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0439 0.0253 ( 18.11%) -0.4256* N 8 s( 35.35%)p 1.83( 64.65%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.8029 -0.0435 -0.0001 0.0000 -0.0003 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 - B 7 47.4 70.0 -- -- -- 132.0 247.4 2.0 2. BD ( 1) H 2 - B 7 159.7 43.6 -- -- -- 21.8 219.7 2.0 3. BD ( 1) H 3 - B 7 74.9 285.1 -- -- -- 105.0 107.2 2.0 4. BD ( 1) H 4 - N 8 130.7 241.7 -- -- -- 49.9 59.6 1.7 5. BD ( 1) H 5 - N 8 104.6 111.8 -- -- -- 75.5 293.5 1.7 6. BD ( 1) H 6 - N 8 25.2 212.7 -- -- -- 153.4 30.5 1.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 7 / 57. BD*( 1) H 4 - N 8 2.15 0.76 0.036 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 7 / 59. BD*( 1) H 6 - N 8 2.15 0.76 0.036 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 7 / 58. BD*( 1) H 5 - N 8 2.15 0.76 0.036 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.47 1.02 0.034 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.01 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99083 -0.33987 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99085 -0.33986 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99084 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99648 -0.67477 60(g) 5. BD ( 1) H 5 - N 8 1.99648 -0.67482 60(g) 6. BD ( 1) H 6 - N 8 1.99648 -0.67490 60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59798 59(g),58(g),57(g),30(v) 26(v),22(v) 8. CR ( 1) B 7 1.99947 -6.58901 60(g) 9. CR ( 1) N 8 1.99973 -14.26065 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83242 11. RY*( 2) H 1 0.00001 2.30121 12. RY*( 3) H 1 0.00001 2.62600 13. RY*( 4) H 1 0.00001 2.61237 14. RY*( 1) H 2 0.00014 0.83251 15. RY*( 2) H 2 0.00001 2.30119 16. RY*( 3) H 2 0.00001 2.36699 17. RY*( 4) H 2 0.00001 2.87139 18. RY*( 1) H 3 0.00014 0.83259 19. RY*( 2) H 3 0.00001 2.30103 20. RY*( 3) H 3 0.00001 2.86444 21. RY*( 4) H 3 0.00001 2.37349 22. RY*( 1) H 4 0.00119 0.71938 23. RY*( 2) H 4 0.00022 2.29791 24. RY*( 3) H 4 0.00021 2.15206 25. RY*( 4) H 4 0.00001 2.96013 26. RY*( 1) H 5 0.00119 0.71960 27. RY*( 2) H 5 0.00022 2.29804 28. RY*( 3) H 5 0.00021 2.15191 29. RY*( 4) H 5 0.00001 2.96050 30. RY*( 1) H 6 0.00119 0.71980 31. RY*( 2) H 6 0.00022 2.29820 32. RY*( 3) H 6 0.00021 2.15175 33. RY*( 4) H 6 0.00001 2.96092 34. RY*( 1) B 7 0.00100 0.54808 35. RY*( 2) B 7 0.00100 0.54818 36. RY*( 3) B 7 0.00067 0.60736 37. RY*( 4) B 7 0.00002 0.82435 38. RY*( 5) B 7 0.00000 3.51441 39. RY*( 6) B 7 0.00000 1.63808 40. RY*( 7) B 7 0.00000 1.63804 41. RY*( 8) B 7 0.00000 1.94525 42. RY*( 9) B 7 0.00000 1.86251 43. RY*( 10) B 7 0.00000 1.91860 44. RY*( 1) N 8 0.00048 1.25771 45. RY*( 2) N 8 0.00032 2.28947 46. RY*( 3) N 8 0.00032 2.28929 47. RY*( 4) N 8 0.00003 0.95518 48. RY*( 5) N 8 0.00000 0.76429 49. RY*( 6) N 8 0.00000 3.82320 50. RY*( 7) N 8 0.00000 0.76431 51. RY*( 8) N 8 0.00000 2.25261 52. RY*( 9) N 8 0.00000 2.28726 53. RY*( 10) N 8 0.00000 2.26495 54. BD*( 1) H 1 - B 7 0.00206 0.48718 55. BD*( 1) H 2 - B 7 0.00206 0.48718 56. BD*( 1) H 3 - B 7 0.00206 0.48686 57. BD*( 1) H 4 - N 8 0.00814 0.41801 58. BD*( 1) H 5 - N 8 0.00813 0.41828 59. BD*( 1) H 6 - N 8 0.00812 0.41862 60. BD*( 1) B 7 - N 8 0.00525 0.26765 ------------------------------- Total Lewis 17.95497 ( 99.7499%) Valence non-Lewis 0.03581 ( 0.1990%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0010 -0.0008 -0.0004 4.9684 15.7491 30.4833 Low frequencies --- 264.7685 632.4434 637.6342 Diagonal vibrational polarizability: 5.0245350 2.5474910 2.5477169 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 -- 264.7611 632.4433 637.6342 Red. masses -- 1.0078 4.9783 1.0462 Frc consts -- 0.0416 1.1732 0.2506 IR Inten -- 0.0000 14.0227 3.5836 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.25 -0.26 0.25 0.03 0.03 0.46 -0.06 -0.09 2 1 0.00 -0.35 -0.09 0.31 0.01 -0.02 -0.29 -0.10 -0.10 3 1 0.00 0.10 0.35 0.30 -0.03 0.02 -0.15 -0.08 -0.13 4 1 0.00 0.31 -0.32 -0.40 0.01 0.01 0.57 -0.10 -0.15 5 1 0.00 0.12 0.43 -0.34 0.01 0.01 -0.21 -0.11 -0.18 6 1 0.00 -0.43 -0.11 -0.33 0.01 0.01 -0.38 -0.13 -0.15 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.01 0.02 0.02 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 -0.01 0.03 0.04 4 5 6 A A A Frequencies -- 639.2304 1068.9038 1069.7426 Red. masses -- 1.0452 1.3344 1.3346 Frc consts -- 0.2516 0.8983 0.8998 IR Inten -- 3.5541 40.4912 40.5625 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.12 -0.10 0.63 -0.01 -0.04 -0.08 0.12 -0.12 2 1 -0.35 0.12 -0.06 -0.38 -0.12 -0.06 -0.50 0.11 0.00 3 1 0.43 0.08 -0.08 -0.24 -0.06 -0.15 0.58 0.02 -0.07 4 1 -0.10 0.17 -0.13 -0.44 0.04 0.06 0.06 -0.10 0.08 5 1 0.55 0.14 -0.12 0.17 0.06 0.11 -0.41 -0.05 0.06 6 1 -0.45 0.17 -0.10 0.27 0.09 0.07 0.36 -0.09 0.03 7 5 0.00 -0.02 0.02 0.00 0.08 0.11 0.00 -0.11 0.08 8 7 0.00 -0.04 0.03 0.00 -0.07 -0.08 0.00 0.08 -0.07 7 8 9 A A A Frequencies -- 1196.2908 1203.6676 1203.8940 Red. masses -- 1.1450 1.0608 1.0610 Frc consts -- 0.9655 0.9055 0.9060 IR Inten -- 108.9557 3.4904 3.6638 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 -0.12 -0.13 0.00 -0.52 0.54 0.26 -0.10 -0.08 2 1 0.54 -0.01 0.17 -0.24 -0.35 -0.20 -0.17 0.64 0.09 3 1 0.54 0.17 -0.02 0.25 0.21 0.32 -0.16 0.11 0.65 4 1 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 5 1 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 -0.01 6 1 -0.02 0.00 0.00 0.02 0.01 0.00 0.01 -0.01 0.00 7 5 -0.11 0.00 0.00 0.00 0.05 -0.05 0.00 -0.05 -0.05 8 7 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 10 11 12 A A A Frequencies -- 1329.1784 1675.9777 1676.2859 Red. masses -- 1.1792 1.0556 1.0555 Frc consts -- 1.2275 1.7469 1.7475 IR Inten -- 113.3627 27.5392 27.5623 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 2 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 3 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 0.01 4 1 0.53 -0.15 -0.15 0.28 -0.05 -0.16 0.03 -0.53 0.52 5 1 0.53 0.20 -0.06 -0.17 0.08 0.61 0.23 0.24 0.39 6 1 0.53 -0.05 0.21 -0.12 0.68 0.11 -0.26 -0.26 -0.21 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 7 -0.11 0.00 0.00 0.00 -0.05 -0.04 0.00 0.04 -0.05 13 14 15 A A A Frequencies -- 2471.3714 2531.0524 2532.0622 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6771 4.2183 4.2218 IR Inten -- 67.1936 231.3480 231.2219 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.40 -0.39 0.12 0.31 0.32 0.18 0.47 0.45 2 1 -0.15 -0.14 0.54 0.10 0.07 -0.34 -0.19 -0.18 0.68 3 1 -0.15 0.55 -0.15 -0.21 0.74 -0.21 0.01 -0.06 0.00 4 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 5 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 5 0.04 0.00 0.00 0.00 -0.10 0.02 0.00 -0.02 -0.10 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 -- 3464.3912 3580.1236 3582.5667 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2626 8.2470 8.2585 IR Inten -- 2.5134 27.8579 27.9149 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 1 -0.18 -0.40 -0.39 0.27 0.52 0.51 -0.07 -0.15 -0.12 5 1 -0.18 0.53 -0.15 -0.20 0.52 -0.16 -0.20 0.51 -0.13 6 1 -0.18 -0.13 0.52 -0.07 -0.06 0.19 0.28 0.18 -0.72 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 -0.07 -0.04 0.00 -0.04 0.07 ------------------- - 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 -- 24.55776 103.11072 103.11467 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52694 0.84001 0.83998 Rotational constants (GHZ): 73.48966 17.50294 17.50227 Zero-point vibrational energy 183983.1 (Joules/Mol) 43.97302 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 380.93 909.94 917.41 919.71 1537.91 (Kelvin) 1539.12 1721.19 1731.81 1732.13 1912.39 2411.36 2411.80 3555.75 3641.62 3643.07 4984.48 5150.99 5154.51 Zero-point correction= 0.070075 (Hartree/Particle) Thermal correction to Energy= 0.073918 Thermal correction to Enthalpy= 0.074862 Thermal correction to Gibbs Free Energy= 0.046577 Sum of electronic and zero-point Energies= -83.154615 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.012 59.532 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.607 6.050 3.104 Vibration 1 0.671 1.738 1.630 Q Log10(Q) Ln(Q) Total Bot 0.376940D-21 -21.423728 -49.329957 Total V=0 0.643699D+11 10.808683 24.887912 Vib (Bot) 0.957801D-32 -32.018725 -73.725838 Vib (Bot) 1 0.731881D+00 -0.135560 -0.312138 Vib (V=0) 0.163564D+01 0.213687 0.492032 Vib (V=0) 1 0.138637D+01 0.141879 0.326688 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578433D+04 3.762253 8.662907 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000013067 -0.000013936 -0.000003631 2 1 -0.000022423 -0.000017430 0.000010745 3 1 -0.000000480 0.000108464 -0.000034397 4 1 -0.000090635 0.000059542 0.000044715 5 1 -0.000018859 0.000042929 -0.000015464 6 1 0.000042142 -0.000049344 0.000182229 7 5 0.000087889 -0.000089805 0.000003886 8 7 0.000015432 -0.000040421 -0.000188084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188084 RMS 0.000070980 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 0.01751 0.01759 0.04248 0.05834 Eigenvalues --- 0.05835 0.08907 0.08910 0.12357 0.14021 Eigenvalues --- 0.14024 0.19809 0.30439 0.50834 0.50871 Eigenvalues --- 0.61249 0.94722 0.94856 Angle between quadratic step and forces= 67.87 degrees. Linear search not attempted -- first point. TrRot= 0.000109 0.000007 0.000029 0.000003 -0.000007 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34583 -0.00001 0.00000 -0.00024 -0.00015 -2.34598 Y1 1.58141 -0.00001 0.00000 0.00021 0.00021 1.58161 Z1 1.54734 0.00000 0.00000 -0.00061 -0.00060 1.54674 X2 -2.34601 -0.00002 0.00000 0.00019 0.00031 -2.34570 Y2 0.54968 -0.00002 0.00000 -0.00102 -0.00103 0.54866 Z2 -2.14323 0.00001 0.00000 -0.00012 -0.00011 -2.14334 X3 -2.34598 0.00000 0.00000 0.00000 0.00012 -2.34587 Y3 -2.13125 0.00011 0.00000 0.00072 0.00071 -2.13054 Z3 0.59579 -0.00003 0.00000 0.00033 0.00035 0.59614 X4 2.07357 -0.00009 0.00000 -0.00135 -0.00122 2.07235 Y4 -1.28485 0.00006 0.00000 0.00060 0.00061 -1.28423 Z4 -1.25521 0.00004 0.00000 -0.00079 -0.00075 -1.25596 X5 2.07259 -0.00002 0.00000 -0.00039 -0.00029 2.07230 Y5 1.72967 0.00004 0.00000 0.00043 0.00045 1.73013 Z5 -0.48453 -0.00002 0.00000 0.00061 0.00065 -0.48388 X6 2.07185 0.00004 0.00000 0.00023 0.00033 2.07218 Y6 -0.44461 -0.00005 0.00000 -0.00101 -0.00099 -0.44561 Z6 1.74029 0.00018 0.00000 0.00022 0.00027 1.74056 X7 -1.77035 0.00009 0.00000 0.00064 0.00074 -1.76960 Y7 0.00000 -0.00009 0.00000 -0.00005 -0.00005 -0.00005 Z7 -0.00009 0.00000 0.00000 0.00001 0.00002 -0.00007 X8 1.38165 0.00002 0.00000 0.00005 0.00016 1.38181 Y8 -0.00001 -0.00004 0.00000 0.00007 0.00008 0.00007 Z8 0.00000 -0.00019 0.00000 0.00013 0.00017 0.00017 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.001221 0.001800 YES RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-1.766667D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-BEA9254|Freq|RB3LYP|6-31G(d,p)|B1H6N1|BEA|09-May-2019|0||# fr eq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||NH3BH3 frequency and MOs||0,1|H,-1.241358,0.836844,0.818816|H,-1.241454,0.290879,-1.13 4148|H,-1.24144,-1.127808,0.31528|H,1.097285,-0.679911,-0.664228|H,1.0 96767,0.915304,-0.256403|H,1.096378,-0.23528,0.920922|B,-0.936828,0.00 0002,-0.000049|N,0.731137,-0.000005,0.000001||Version=IA32W-G09RevD.01 |State=1-A|HF=-83.2246904|RMSD=4.239e-009|RMSF=7.098e-005|ZeroPoint=0. 0700755|Thermal=0.0739182|Dipole=2.1892658,0.0002136,0.0001551|DipoleD eriv=-0.196435,-0.0099662,-0.0097575,0.0628249,-0.2580515,-0.1502261,0 .0615121,-0.1502266,-0.2515137,-0.1963684,-0.0035095,0.0135196,0.02187 88,-0.1231165,0.0723986,-0.0852863,0.0723894,-0.3865436,-0.196439,0.01 3431,-0.0037612,-0.0847772,-0.3833756,0.0780295,0.0237018,0.0779828,-0 .1263685,0.1658508,0.0434013,0.0424743,0.0266697,0.1874757,-0.0160303, 0.0261018,-0.0160033,0.1882669,0.1659631,-0.0583338,0.016384,-0.035903 4,0.1741447,0.0083008,0.0100716,0.0082215,0.2015518,0.1661169,0.015021 7,-0.0585768,0.0092457,0.201844,0.0076263,-0.0360482,0.0076408,0.17380 61,0.7838922,0.0000343,-0.0000131,0.0001012,0.3996219,-0.0001671,0.000 1033,-0.0001664,0.3994849,-0.6925806,-0.0000788,-0.0002693,-0.0000398, -0.1985427,0.0000683,-0.0001561,0.0001618,-0.198684|Polar=22.9493621,- 0.0003754,24.1089771,-0.0029711,-0.0004356,24.1034247|PG=C01 [X(B1H6N1 )]|NImag=0||0.05014476,-0.03435432,0.12222600,-0.03361443,0.08888885,0 .11836876,0.00435518,-0.00189551,0.00523164,0.05024943,-0.00433599,0.0 0557936,-0.01287157,-0.01191818,0.04239278,-0.00349180,0.00254488,-0.0 1145396,0.04657527,-0.04279201,0.19823364,0.00435116,0.00518948,-0.002 01075,0.00436252,0.00547167,-0.00097436,0.05023945,-0.00358321,-0.0116 6282,0.00291816,-0.00085745,-0.00271009,0.00224287,0.04621263,0.196077 85,-0.00426136,-0.01248942,0.00579225,0.00549110,0.01763901,-0.0031334 7,-0.01291050,-0.04604918,0.04431632,-0.00668311,-0.00094086,-0.000920 67,0.00191669,-0.00047118,-0.00105036,0.00191790,-0.00106152,-0.000445 36,0.08778731,-0.00002018,0.00124641,0.00041889,-0.00045388,-0.0003120 6,0.00039231,-0.00048023,-0.00031054,0.00023178,-0.09190411,0.23482479 ,-0.00001830,0.00041813,0.00122702,-0.00046567,0.00023121,-0.00032648, -0.00044451,0.00039415,-0.00032299,-0.08980643,0.17158661,0.22684091,0 .00192143,0.00114622,0.00011739,0.00193407,0.00092328,-0.00068200,-0.0 0668394,0.00126599,-0.00035349,0.00308927,0.01515671,-0.00462149,0.087 76145,0.00062828,-0.00005645,-0.00007583,0.00062432,-0.00005295,-0.000 24645,0.00002457,0.00159351,-0.00021619,-0.01107193,-0.02095334,0.0093 0465,0.12373121,0.37795008,-0.00017913,-0.00024437,-0.00058141,-0.0001 7222,-0.00006965,-0.00057474,-0.00000980,-0.00021683,0.00088022,-0.011 31066,-0.02545663,0.00855384,-0.03468041,-0.08934154,0.08421538,0.0019 2575,0.00014285,0.00114494,-0.00668504,-0.00032658,0.00127411,0.001925 70,-0.00066294,0.00093420,0.00308687,-0.00426831,0.01526710,0.00304494 ,-0.00355971,0.01542210,0.08772106,-0.00016414,-0.00058927,-0.00023304 ,-0.00000542,0.00087054,-0.00019974,-0.00015430,-0.00058341,-0.0000574 8,-0.01155593,0.00817037,-0.02615290,0.01532059,-0.00579448,0.03420048 ,-0.03181916,0.08025321,0.00063706,-0.00006362,-0.00004739,0.00002633, -0.00020097,0.00160151,0.00063014,-0.00023407,-0.00004716,-0.01080202, 0.00863068,-0.02057665,-0.00390695,-0.00059704,-0.00656110,0.12459093, -0.08261525,0.38241809,-0.04186034,0.02959959,0.02896972,-0.04199201,0 .01027395,-0.04013824,-0.04196743,-0.03980485,0.01112657,-0.00484659,0 .00192167,0.00187815,-0.00487911,-0.00258631,0.00070746,-0.00487561,0. 00065255,-0.00259591,0.19699652,0.02359307,-0.11713468,-0.07901264,0.0 0817953,-0.04619093,0.03804114,-0.03171908,-0.18277049,0.04092708,0.01 664363,0.00136215,0.00062385,-0.02241321,0.00188498,-0.00033882,0.0057 6554,0.00081228,-0.00029755,-0.00003179,0.39540084,0.02308998,-0.07901 903,-0.11369928,-0.03199443,0.03805195,-0.18471861,0.00885339,0.040926 73,-0.04790673,0.01626617,0.00062280,0.00133399,0.00627217,-0.00032124 ,0.00082408,-0.02254956,-0.00030682,0.00189844,0.00009855,0.00005565,0 .39563539,-0.01415483,0.00111255,0.00108216,-0.01414086,0.00038302,-0. 00151261,-0.01414536,-0.00150865,0.00041884,-0.08626835,0.08004834,0.0 7821115,-0.08618810,-0.10779044,0.03022266,-0.08614366,0.02772581,-0.1 0857959,-0.05657542,-0.00001769,-0.00003626,0.35761658,0.01823650,0.00 039145,-0.00003281,0.00632658,0.00042335,0.00001700,-0.02454476,0.0003 6598,0.00001441,0.10036190,-0.22402779,-0.15640571,-0.13513079,-0.3545 7135,0.08146736,0.03472831,-0.08313924,0.07537783,-0.00002480,-0.05336 416,-0.00001003,0.00004706,0.71392175,0.01783798,-0.00003540,0.0003940 0,-0.02469201,0.00001202,0.00037211,0.00686638,0.00001818,0.00042155,0 .09806934,-0.15642643,-0.21672963,0.03785478,0.08149365,-0.08675627,-0 .13608382,0.07536475,-0.35868575,-0.00004630,0.00000128,-0.05336728,0. 00019365,-0.00042805,0.71435128||0.00001307,0.00001394,0.00000363,0.00 002242,0.00001743,-0.00001075,0.00000048,-0.00010846,0.00003440,0.0000 9063,-0.00005954,-0.00004472,0.00001886,-0.00004293,0.00001546,-0.0000 4214,0.00004934,-0.00018223,-0.00008789,0.00008980,-0.00000389,-0.0000 1543,0.00004042,0.00018808|||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 13:21:22 2019.