Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13532. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl4817\Desktop\ICL\LZY_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; -------------- NH3BH3 MO FREQ -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.02864 1.18726 1.22587 H -1.02778 -0.54393 1.24938 H 0.99982 -0.59315 1.24967 H -0.02327 -0.96517 -1.08388 H -0.8118 0.4804 -1.10323 H 0.83447 0.44044 -1.10299 B 0.00017 0.01262 0.93671 N -0.00013 -0.00985 -0.7312 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 0.028639 1.187260 1.225869 2 1 0 -1.027784 -0.543933 1.249375 3 1 0 0.999820 -0.593149 1.249672 4 1 0 -0.023266 -0.965172 -1.083882 5 1 0 -0.811802 0.480396 -1.103226 6 1 0 0.834473 0.440441 -1.102985 7 5 0 0.000170 0.012621 0.936714 8 7 0 -0.000133 -0.009850 -0.731199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028205 2.028201 0.000000 4 H 3.157627 2.574993 2.574991 0.000000 5 H 2.575011 2.575001 3.157626 1.646764 0.000000 6 H 2.575008 3.157624 2.575003 1.646763 1.646760 7 B 1.210040 1.210041 1.210041 2.244869 2.244876 8 N 2.294344 2.294338 2.294339 1.018607 1.018603 6 7 8 6 H 0.000000 7 B 2.244875 0.000000 8 N 1.018604 1.668064 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241863 1.166469 -0.101432 2 1 0 1.240646 -0.494278 1.062839 3 1 0 1.242743 -0.672197 -0.957542 4 1 0 -1.096876 -0.947098 0.082262 5 1 0 -1.097608 0.545771 0.777368 6 1 0 -1.095906 0.401318 -0.863043 7 5 0 0.936799 0.000001 0.000971 8 7 0 -0.731265 0.000001 -0.000758 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4685964 17.4992962 17.4992860 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 40.4349817364 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587155. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246894128 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2557731. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.62D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 2.91D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.02D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45500 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00004 -0.00063 0.00783 0.00488 0.01958 2 2S 0.00008 0.00507 0.00792 0.00468 0.01877 3 3PX 0.00002 -0.00009 -0.00083 -0.00014 -0.00058 4 3PY -0.00001 -0.00029 -0.00134 -0.00003 -0.00045 5 3PZ 0.00000 0.00003 0.00012 0.00089 -0.00018 6 2 H 1S 0.00004 -0.00063 0.00783 0.01452 -0.01402 7 2S 0.00008 0.00507 0.00792 0.01392 -0.01344 8 3PX 0.00002 -0.00009 -0.00083 -0.00043 0.00041 9 3PY 0.00001 0.00012 0.00057 0.00071 0.00046 10 3PZ -0.00001 -0.00027 -0.00122 -0.00002 0.00056 11 3 H 1S 0.00004 -0.00063 0.00783 -0.01940 -0.00557 12 2S 0.00008 0.00507 0.00792 -0.01859 -0.00534 13 3PX 0.00002 -0.00009 -0.00083 0.00057 0.00016 14 3PY 0.00001 0.00017 0.00077 -0.00045 0.00065 15 3PZ 0.00001 0.00024 0.00110 -0.00021 -0.00060 16 4 H 1S 0.00022 0.00012 0.13830 -0.06624 -0.26590 17 2S -0.00040 0.00134 0.01201 -0.03737 -0.15000 18 3PX -0.00003 0.00023 0.00528 -0.00159 -0.00635 19 3PY -0.00008 0.00013 0.01839 -0.00122 -0.00930 20 3PZ 0.00001 -0.00001 -0.00161 0.01196 -0.00214 21 5 H 1S 0.00022 0.00012 0.13830 0.26340 0.07558 22 2S -0.00040 0.00134 0.01201 0.14859 0.04264 23 3PX -0.00003 0.00023 0.00530 0.00629 0.00181 24 3PY 0.00005 -0.00008 -0.01060 -0.00791 0.00810 25 3PZ 0.00006 -0.00011 -0.01511 -0.00543 -0.00883 26 6 H 1S 0.00022 0.00012 0.13830 -0.19715 0.19032 27 2S -0.00040 0.00134 0.01201 -0.11122 0.10737 28 3PX -0.00003 0.00023 0.00526 -0.00470 0.00453 29 3PY 0.00003 -0.00006 -0.00779 0.01051 0.00520 30 3PZ -0.00007 0.00012 0.01674 -0.00254 0.00959 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 0.00000 33 2PX -0.00021 -0.00146 -0.04152 -0.00005 0.00002 34 2PY 0.00000 0.00000 0.00000 0.01545 0.04483 35 2PZ 0.00000 0.00000 -0.00004 0.04483 -0.01545 36 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 37 3PX 0.00024 0.00134 0.00934 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00059 -0.00171 39 3PZ 0.00000 0.00000 0.00001 -0.00171 0.00059 40 4XX 0.00046 -0.00924 0.01344 0.00001 0.00000 41 4YY 0.00000 -0.00921 -0.00343 0.00005 0.00078 42 4ZZ 0.00000 -0.00921 -0.00343 -0.00007 -0.00078 43 4XY 0.00000 0.00000 0.00000 -0.00238 -0.00690 44 4XZ 0.00000 0.00000 0.00002 -0.00690 0.00238 45 4YZ 0.00000 0.00000 0.00000 -0.00091 0.00005 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX -0.00085 -0.00036 -0.06394 -0.00049 0.00016 49 2PY 0.00000 0.00000 0.00000 0.16128 0.46781 50 2PZ 0.00000 0.00000 -0.00007 0.46781 -0.16128 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00033 0.00170 -0.02086 -0.00025 0.00008 53 3PY 0.00000 0.00000 0.00000 0.08249 0.23928 54 3PZ 0.00000 0.00000 -0.00002 0.23928 -0.08249 55 4XX -0.00847 -0.00058 -0.00782 0.00003 -0.00001 56 4YY -0.00828 -0.00020 -0.00880 -0.00085 -0.01240 57 4ZZ -0.00828 -0.00020 -0.00880 0.00082 0.01241 58 4XY 0.00000 0.00000 0.00000 -0.00635 -0.01839 59 4XZ 0.00000 0.00000 0.00000 -0.01839 0.00633 60 4YZ 0.00000 0.00000 0.00000 0.01431 -0.00100 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S 0.10019 -0.13724 -0.12859 0.23953 0.01760 2 2S 0.07595 -0.14668 -0.15047 0.28028 -0.10496 3 3PX -0.00295 -0.00065 0.00235 -0.00436 0.00460 4 3PY -0.00729 0.00596 0.00221 -0.00513 -0.00166 5 3PZ 0.00064 -0.00053 -0.00499 -0.00213 0.00015 6 2 H 1S 0.10019 -0.13724 -0.14315 -0.23113 0.01760 7 2S 0.07595 -0.14668 -0.16749 -0.27045 -0.10497 8 3PX -0.00295 -0.00066 0.00261 0.00420 0.00460 9 3PY 0.00309 -0.00253 -0.00542 0.00058 0.00070 10 3PZ -0.00664 0.00543 0.00072 0.00551 -0.00151 11 3 H 1S 0.10019 -0.13725 0.27174 -0.00840 0.01760 12 2S 0.07595 -0.14668 0.31795 -0.00983 -0.10498 13 3PX -0.00296 -0.00065 -0.00495 0.00016 0.00459 14 3PY 0.00420 -0.00344 0.00334 0.00434 0.00096 15 3PZ 0.00599 -0.00490 0.00447 -0.00325 0.00137 16 4 H 1S -0.06602 -0.04112 -0.03134 0.05837 -0.06483 17 2S -0.03296 -0.06123 -0.03298 0.06143 -0.84307 18 3PX 0.00819 0.00995 0.00107 -0.00199 0.00242 19 3PY -0.00610 -0.00292 -0.00038 0.00104 0.01186 20 3PZ 0.00055 0.00027 0.00156 0.00072 -0.00104 21 5 H 1S -0.06601 -0.04112 0.06622 -0.00205 -0.06482 22 2S -0.03295 -0.06123 0.06969 -0.00215 -0.84305 23 3PX 0.00819 0.00995 -0.00226 0.00007 0.00243 24 3PY 0.00352 0.00169 -0.00067 -0.00139 -0.00683 25 3PZ 0.00502 0.00241 -0.00087 0.00102 -0.00975 26 6 H 1S -0.06601 -0.04112 -0.03488 -0.05632 -0.06482 27 2S -0.03295 -0.06123 -0.03671 -0.05927 -0.84307 28 3PX 0.00820 0.00995 0.00119 0.00192 0.00240 29 3PY 0.00259 0.00124 0.00157 -0.00043 -0.00503 30 3PZ -0.00554 -0.00265 0.00009 -0.00123 0.01079 31 7 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 32 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 33 2PX -0.07408 -0.23494 0.00032 0.00022 0.11811 34 2PY 0.00000 0.00000 -0.20532 0.31302 0.00000 35 2PZ -0.00008 -0.00024 -0.31302 -0.20532 0.00012 36 3S 0.15365 -0.13997 0.00000 0.00000 0.21157 37 3PX -0.01272 -0.04996 0.00014 0.00009 0.22367 38 3PY 0.00000 0.00000 -0.08626 0.13151 -0.00001 39 3PZ -0.00001 -0.00005 -0.13151 -0.08626 0.00023 40 4XX 0.01028 0.03164 0.00001 0.00001 -0.00569 41 4YY -0.00312 -0.01772 -0.00654 0.01995 -0.00123 42 4ZZ -0.00312 -0.01772 0.00654 -0.01995 -0.00123 43 4XY 0.00000 0.00000 -0.00329 0.00498 0.00000 44 4XZ 0.00002 0.00006 -0.00499 -0.00325 -0.00001 45 4YZ 0.00000 0.00000 0.02303 0.00756 0.00000 46 8 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 47 2S 0.02581 0.12067 0.00000 0.00000 0.19938 48 2PX 0.39115 0.38006 -0.00006 -0.00004 -0.16052 49 2PY 0.00001 0.00000 0.03942 -0.06011 0.00000 50 2PZ 0.00041 0.00039 0.06011 0.03942 -0.00017 51 3S 0.05279 0.22895 0.00000 0.00000 1.77328 52 3PX 0.24651 0.25603 -0.00002 -0.00001 -0.30134 53 3PY 0.00001 0.00000 0.01279 -0.01950 0.00000 54 3PZ 0.00026 0.00027 0.01950 0.01279 -0.00032 55 4XX 0.00291 -0.01054 0.00002 0.00002 -0.02853 56 4YY -0.00144 0.00033 -0.00173 0.00526 -0.04114 57 4ZZ -0.00144 0.00033 0.00170 -0.00528 -0.04114 58 4XY 0.00000 0.00000 -0.00871 0.01326 0.00000 59 4XZ 0.00001 -0.00001 -0.01327 -0.00869 0.00002 60 4YZ 0.00000 0.00000 0.00607 0.00201 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22064 1 1 H 1S 0.00593 0.00425 -0.04527 -0.01639 0.10289 2 2S -0.02215 -0.01586 -0.31437 -0.29794 1.87087 3 3PX 0.00291 0.00208 0.01322 -0.00004 0.00017 4 3PY 0.00022 0.00039 -0.00389 0.00149 0.00028 5 3PZ -0.00127 0.00172 0.00036 0.01697 0.00270 6 2 H 1S -0.00665 0.00301 -0.04528 -0.08091 -0.06563 7 2S 0.02481 -0.01126 -0.31445 -1.47123 -1.19345 8 3PX -0.00326 0.00148 0.01322 -0.00014 -0.00010 9 3PY 0.00096 0.00171 0.00165 0.00986 -0.01213 10 3PZ 0.00003 0.00098 -0.00353 0.00456 -0.00568 11 3 H 1S 0.00071 -0.00726 -0.04528 0.09730 -0.03725 12 2S -0.00266 0.02711 -0.31449 1.76918 -0.67740 13 3PX 0.00035 -0.00356 0.01321 0.00016 -0.00007 14 3PY 0.00173 0.00041 0.00224 -0.00507 -0.01318 15 3PZ -0.00126 0.00021 0.00321 0.00351 0.00926 16 4 H 1S -0.11282 -0.08079 0.04232 0.00856 -0.05373 17 2S -1.27797 -0.91511 0.43319 0.01625 -0.10202 18 3PX 0.00464 0.00333 0.00399 -0.00290 0.01825 19 3PY 0.00416 0.00210 -0.00204 -0.00028 0.00096 20 3PZ 0.00441 -0.00685 0.00018 -0.00139 -0.00029 21 5 H 1S -0.01355 0.13810 0.04232 -0.05081 0.01945 22 2S -0.15352 1.56432 0.43323 -0.09646 0.03693 23 3PX 0.00055 -0.00569 0.00399 0.01726 -0.00661 24 3PY -0.00691 0.00199 0.00118 -0.00011 0.00129 25 3PZ 0.00430 0.00422 0.00168 -0.00103 -0.00048 26 6 H 1S 0.12637 -0.05731 0.04232 0.04225 0.03427 27 2S 1.43150 -0.64921 0.43320 0.08023 0.06506 28 3PX -0.00520 0.00236 0.00399 -0.01435 -0.01164 29 3PY -0.00128 -0.00755 0.00087 -0.00049 0.00127 30 3PZ -0.00525 -0.00140 -0.00186 -0.00109 -0.00011 31 7 B 1S 0.00000 0.00000 0.03311 0.00000 0.00000 32 2S 0.00000 0.00000 -0.02364 -0.00001 0.00001 33 2PX -0.00002 0.00002 0.36095 -0.00029 -0.00009 34 2PY -0.02462 -0.02113 -0.00001 0.07367 -0.29374 35 2PZ 0.02113 -0.02462 0.00037 0.29373 0.07368 36 3S 0.00000 0.00002 -0.16974 0.00000 0.00001 37 3PX 0.00010 -0.00013 1.36277 -0.00189 -0.00053 38 3PY 0.10658 0.09147 -0.00008 0.46068 -1.83654 39 3PZ -0.09147 0.10659 0.00139 1.83653 0.46066 40 4XX 0.00001 -0.00001 0.00821 0.00002 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0.00045 -0.00004 55 4XX -0.00032 0.00035 0.00001 -0.00001 -0.00005 56 4YY -0.00143 -0.00122 -0.00002 0.00000 -0.00011 57 4ZZ 0.00106 0.00122 0.00000 -0.00007 -0.00001 58 4XY 0.00048 0.00006 -0.00001 0.00002 0.00005 59 4XZ 0.00224 0.00030 -0.00003 0.00005 0.00004 60 4YZ 0.00142 0.00018 0.00002 -0.00004 0.00002 31 32 33 34 35 31 7 B 1S 2.04321 32 2S 0.00018 0.18005 33 2PX 0.00000 0.00000 0.12482 34 2PY 0.00000 0.00000 0.00000 0.28478 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.28477 36 3S -0.02516 0.09821 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.01533 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07333 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.07333 40 4XX -0.00149 -0.00393 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00187 0.00218 0.00000 0.00000 0.00000 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 0.00000 -0.00005 -0.00094 0.00000 0.00000 47 2S -0.00001 0.00050 0.01636 0.00000 0.00000 48 2PX -0.00022 0.00729 0.04451 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 0.04502 0.00000 0.00000 52 3PX -0.00273 0.01608 0.05583 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00134 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00134 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 -0.00009 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 0.08854 37 3PX 0.00000 0.00549 38 3PY 0.00000 0.00000 0.04948 39 3PZ 0.00000 0.00000 0.00000 0.04948 40 4XX -0.00362 0.00000 0.00000 0.00000 0.00275 41 4YY 0.00291 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 -0.00895 0.00188 0.00000 0.00000 0.00360 48 2PX 0.00207 0.00657 0.00000 0.00000 0.00744 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 -0.02821 0.00979 0.00000 0.00000 0.00847 52 3PX 0.00226 0.00779 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 -0.00346 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 2.05991 47 2S -0.02647 0.39926 48 2PX 0.00000 0.00000 0.60307 49 2PY 0.00000 0.00000 0.00000 0.50005 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.50005 51 3S -0.03326 0.33385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.20259 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13182 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 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00065 -0.00515 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 0.48856 52 3PX 0.00000 0.25351 53 3PY 0.00000 0.00000 0.12921 54 3PZ 0.00000 0.00000 0.00000 0.12921 55 4XX -0.00764 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 0.52246 2 2S 0.58889 3 3PX 0.00090 4 3PY 0.00361 5 3PZ 0.00109 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00090 9 3PY 0.00153 10 3PZ 0.00318 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00090 14 3PY 0.00192 15 3PZ 0.00279 16 4 H 1S 0.50803 17 2S 0.16573 18 3PX 0.00657 19 3PY 0.01317 20 3PZ 0.00423 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.00658 24 3PY 0.00715 25 3PZ 0.01024 26 6 H 1S 0.50803 27 2S 0.16573 28 3PX 0.00657 29 3PY 0.00578 30 3PZ 0.01163 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.31530 34 2PY 0.60233 35 2PZ 0.60232 36 3S 0.33513 37 3PX 0.04272 38 3PY 0.25532 39 3PZ 0.25533 40 4XX 0.00904 41 4YY 0.01262 42 4ZZ 0.01262 43 4XY 0.00281 44 4XZ 0.00280 45 4YZ 0.00958 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.92303 49 2PY 0.80878 50 2PZ 0.80878 51 3S 0.84750 52 3PX 0.57287 53 3PY 0.43257 54 3PZ 0.43256 55 4XX -0.01309 56 4YY -0.01099 57 4ZZ -0.01098 58 4XY 0.00812 59 4XZ 0.00812 60 4YZ 0.00459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766724 -0.020039 -0.020037 0.003400 -0.001439 -0.001439 2 H -0.020039 0.766725 -0.020037 -0.001439 -0.001439 0.003400 3 H -0.020037 -0.020037 0.766713 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021357 -0.021358 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418969 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021358 -0.021358 0.418973 7 B 0.417340 0.417340 0.417344 -0.017535 -0.017535 -0.017535 8 N -0.027546 -0.027545 -0.027545 0.338484 0.338484 0.338484 7 8 1 H 0.417340 -0.027546 2 H 0.417340 -0.027545 3 H 0.417344 -0.027545 4 H -0.017535 0.338484 5 H -0.017535 0.338484 6 H -0.017535 0.338484 7 B 3.582072 0.182851 8 N 0.182851 6.475925 Mulliken charges: 1 1 H -0.116964 2 H -0.116965 3 H -0.116959 4 H 0.302273 5 H 0.302275 6 H 0.302271 7 B 0.035658 8 N -0.591590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315229 8 N 0.315229 APT charges: 1 1 H -0.235416 2 H -0.235391 3 H -0.235384 4 H 0.180585 5 H 0.180589 6 H 0.180590 7 B 0.527757 8 N -0.363330 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178434 8 N 0.178434 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5652 Y= 0.0000 Z= -0.0058 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1082 YY= -15.5751 ZZ= -15.5751 XY= 0.0000 XZ= -0.0006 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3554 YY= 0.1777 ZZ= 0.1777 XY= 0.0000 XZ= -0.0006 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3937 YYY= -1.5369 ZZZ= -0.4399 XYY= -8.1092 XXY= 0.0000 XXZ= -0.0023 XZZ= -8.1083 YZZ= 1.5369 YYZ= 0.4062 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7227 YYYY= -34.2962 ZZZZ= -34.2955 XXXY= -0.0001 XXXZ= -0.0376 YYYX= 0.7572 YYYZ= 0.0008 ZZZX= 0.1666 ZZZY= -0.0023 XXYY= -23.5229 XXZZ= -23.5238 YYZZ= -11.4325 XXYZ= 0.0016 YYXZ= -0.2168 ZZXY= -0.7572 N-N= 4.043498173644D+01 E-N=-2.729565312355D+02 KE= 8.236638472712D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413432 21.956808 2 O -6.674653 10.799454 3 O -0.947389 1.854137 4 O -0.547840 1.347939 5 O -0.547839 1.347936 6 O -0.503768 1.216545 7 O -0.346818 1.213964 8 O -0.266990 0.723204 9 O -0.266989 0.723206 10 V 0.028116 1.063504 11 V 0.105801 1.056161 12 V 0.105803 1.056161 13 V 0.185679 1.078840 14 V 0.220634 0.666550 15 V 0.220635 0.666556 16 V 0.249557 1.207397 17 V 0.455003 1.389709 18 V 0.455006 1.389701 19 V 0.478556 1.641500 20 V 0.652938 1.724201 21 V 0.652939 1.724201 22 V 0.668621 2.060981 23 V 0.788717 2.228205 24 V 0.801332 2.818010 25 V 0.801333 2.818009 26 V 0.887374 2.302776 27 V 0.956545 2.076314 28 V 0.956546 2.076314 29 V 0.999420 2.325140 30 V 1.184978 2.115827 31 V 1.184981 2.115830 32 V 1.441474 2.589150 33 V 1.549008 2.505684 34 V 1.549010 2.505684 35 V 1.660682 2.851514 36 V 1.760702 2.729963 37 V 1.760703 2.729965 38 V 2.005152 2.906544 39 V 2.086578 2.772312 40 V 2.180918 3.442020 41 V 2.180921 3.442023 42 V 2.270284 3.109385 43 V 2.270284 3.109380 44 V 2.294351 3.614710 45 V 2.443093 3.301691 46 V 2.443095 3.301692 47 V 2.447990 3.174358 48 V 2.691518 3.490050 49 V 2.691519 3.490049 50 V 2.724470 3.721898 51 V 2.906414 3.974053 52 V 2.906417 3.974057 53 V 3.040190 4.391617 54 V 3.163382 5.630170 55 V 3.218765 4.592793 56 V 3.218766 4.592790 57 V 3.401669 5.212708 58 V 3.401672 5.212727 59 V 3.637073 7.738854 60 V 4.113346 9.217331 Total kinetic energy from orbitals= 8.236638472712D+01 Exact polarizability: 22.954 0.001 24.110 -0.001 0.000 24.111 Approx polarizability: 26.342 0.000 31.244 -0.005 0.000 31.244 ******************************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 MO FREQ Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05827 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00008 2.33623 4 H 1 py Ryd( 2p) 0.00028 2.89934 5 H 1 pz Ryd( 2p) 0.00002 2.33598 6 H 2 S Val( 1S) 1.05827 0.04387 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00008 2.33589 9 H 2 py Ryd( 2p) 0.00006 2.43355 10 H 2 pz Ryd( 2p) 0.00024 2.80211 11 H 3 S Val( 1S) 1.05827 0.04387 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00008 2.33648 14 H 3 py Ryd( 2p) 0.00010 2.52014 15 H 3 pz Ryd( 2p) 0.00020 2.71493 16 H 4 S Val( 1S) 0.56150 0.09976 17 H 4 S Ryd( 2S) 0.00110 0.55199 18 H 4 px Ryd( 2p) 0.00031 2.37502 19 H 4 py Ryd( 2p) 0.00056 2.90989 20 H 4 pz Ryd( 2p) 0.00022 2.30262 21 H 5 S Val( 1S) 0.56150 0.09976 22 H 5 S Ryd( 2S) 0.00110 0.55198 23 H 5 px Ryd( 2p) 0.00031 2.37539 24 H 5 py Ryd( 2p) 0.00033 2.50114 25 H 5 pz Ryd( 2p) 0.00045 2.71103 26 H 6 S Val( 1S) 0.56150 0.09976 27 H 6 S Ryd( 2S) 0.00110 0.55198 28 H 6 px Ryd( 2p) 0.00031 2.37455 29 H 6 py Ryd( 2p) 0.00028 2.40780 30 H 6 pz Ryd( 2p) 0.00050 2.80519 31 B 7 S Cor( 1S) 1.99948 -6.58902 32 B 7 S Val( 2S) 0.85099 0.04279 33 B 7 S Ryd( 3S) 0.00019 0.80500 34 B 7 S Ryd( 4S) 0.00001 3.57321 35 B 7 px Val( 2p) 0.40526 0.09575 36 B 7 px Ryd( 3p) 0.00133 0.48330 37 B 7 py Val( 2p) 0.95392 0.11550 38 B 7 py Ryd( 3p) 0.00097 0.44953 39 B 7 pz Val( 2p) 0.95392 0.11550 40 B 7 pz Ryd( 3p) 0.00097 0.44952 41 B 7 dxy Ryd( 3d) 0.00008 1.70348 42 B 7 dxz Ryd( 3d) 0.00008 1.70331 43 B 7 dyz Ryd( 3d) 0.00093 1.98425 44 B 7 dx2y2 Ryd( 3d) 0.00130 1.95012 45 B 7 dz2 Ryd( 3d) 0.00105 1.97307 46 N 8 S Cor( 1S) 1.99973 -14.26088 47 N 8 S Val( 2S) 1.43848 -0.67187 48 N 8 S Ryd( 3S) 0.00104 1.39021 49 N 8 S Ryd( 4S) 0.00000 3.83675 50 N 8 px Val( 2p) 1.62710 -0.30118 51 N 8 px Ryd( 3p) 0.00337 0.79996 52 N 8 py Val( 2p) 1.44429 -0.27996 53 N 8 py Ryd( 3p) 0.00046 0.76247 54 N 8 pz Val( 2p) 1.44429 -0.27996 55 N 8 pz Ryd( 3p) 0.00046 0.76248 56 N 8 dxy Ryd( 3d) 0.00111 2.16265 57 N 8 dxz Ryd( 3d) 0.00111 2.16236 58 N 8 dyz Ryd( 3d) 0.00029 2.38717 59 N 8 dx2y2 Ryd( 3d) 0.00010 2.32230 60 N 8 dz2 Ryd( 3d) 0.00023 2.36591 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05878 0.00000 1.05827 0.00052 1.05878 H 2 -0.05879 0.00000 1.05827 0.00052 1.05879 H 3 -0.05878 0.00000 1.05827 0.00052 1.05878 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 B 7 -0.17049 1.99948 3.16409 0.00692 5.17049 N 8 -0.96209 1.99973 5.95417 0.00819 7.96209 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) 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 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) H 1 - B 7 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 -0.0161 0.0014 ( 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 0.2261 0.0155 0.8129 -0.0069 -0.0714 0.0006 0.0040 -0.0004 -0.0044 -0.0261 -0.0138 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 0.0068 -0.0147 ( 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 0.2252 0.0155 -0.3445 0.0029 0.7400 -0.0063 -0.0017 0.0036 -0.0194 -0.0055 0.0220 3. (1.99085) 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 0.0093 0.0132 ( 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 0.2267 0.0155 -0.4685 0.0040 -0.6680 0.0057 -0.0023 -0.0033 0.0238 -0.0093 0.0153 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 -0.0311 0.0027 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.3436 0.0045 0.8129 0.0145 -0.0712 -0.0013 -0.0198 0.0017 0.0020 0.0074 0.0087 5. (1.99648) BD ( 1) H 5 - N 8 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 -0.0179 -0.0255 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3442 -0.0046 0.4684 0.0084 0.6678 0.0119 -0.0114 -0.0163 0.0107 0.0002 0.0044 6. (1.99648) BD ( 1) H 6 - N 8 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0048 -0.0132 0.0283 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3427 -0.0045 0.3445 0.0062 -0.7401 -0.0132 -0.0084 0.0180 -0.0087 0.0019 0.0074 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.9175 -0.0261 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0001 0.0000 0.0439 -0.0253 ( 81.89%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.8029 -0.0434 0.0000 0.0000 0.0008 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( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.1384 0.0342 -0.0032 11. (0.00001) RY*( 2) H 1 s( 1.92%)p50.96( 98.08%) 12. (0.00001) RY*( 3) H 1 s( 0.14%)p99.99( 99.86%) 13. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.1384 -0.0145 0.0310 15. (0.00001) RY*( 2) H 2 s( 1.93%)p50.94( 98.07%) 16. (0.00001) RY*( 3) H 2 s( 0.03%)p99.99( 99.97%) 17. (0.00001) RY*( 4) H 2 s( 0.12%)p99.99( 99.88%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.1384 -0.0197 -0.0283 19. (0.00001) RY*( 2) H 3 s( 1.92%)p50.96( 98.08%) 20. (0.00001) RY*( 3) H 3 s( 0.05%)p99.99( 99.95%) 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.2941 0.0413 -0.0039 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0009 0.0877 0.9961 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.9448 -0.1380 0.0130 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.2941 -0.0238 -0.0343 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.8188 -0.5741 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.9447 0.0796 0.1143 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.2942 -0.0175 0.0373 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0005 0.9065 0.4221 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.9449 0.0585 -0.1246 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( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 -0.0001 -0.0039 -0.2437 0.0009 0.0323 0.0613 0.1062 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 -0.0010 0.0001 0.0039 0.0133 0.9614 -0.0011 -0.2436 0.1226 -0.0160 -0.0286 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0470 -0.9660 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0004 0.0000 0.1861 -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( 6.04%)d15.56( 93.96%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.03%)d15.57( 93.97%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 1.61%)d61.22( 98.39%) 42. (0.00000) RY*( 9) B 7 s( 0.57%)p 7.40( 4.21%)d99.99( 95.22%) 43. (0.00000) RY*(10) B 7 s( 0.18%)p13.45( 2.46%)d99.99( 97.36%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 -0.0350 -0.6133 0.0000 0.0000 0.0000 -0.0007 0.0000 -0.0003 0.0000 -0.1329 0.0768 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0257 0.0561 -0.0003 -0.0007 0.9734 -0.0118 -0.0538 -0.1068 -0.1850 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0003 0.0007 0.0258 0.0560 0.0122 0.9733 -0.2136 0.0264 0.0492 47. (0.00003) RY*( 4) N 8 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 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( 99.68%)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%)d71.12( 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 0.0161 -0.0014 ( 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 -0.2261 -0.0155 -0.8129 0.0069 0.0714 -0.0006 -0.0040 0.0004 0.0044 0.0261 0.0138 55. (0.00206) BD*( 1) H 2 - B 7 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 -0.0068 0.0147 ( 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 -0.2252 -0.0155 0.3445 -0.0029 -0.7400 0.0063 0.0017 -0.0036 0.0194 0.0055 -0.0220 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 -0.0093 -0.0132 ( 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 -0.2267 -0.0155 0.4685 -0.0040 0.6680 -0.0057 0.0023 0.0033 -0.0238 0.0093 -0.0153 57. (0.00812) BD*( 1) H 4 - N 8 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0049 -0.0311 0.0027 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.3436 0.0045 0.8129 0.0145 -0.0712 -0.0013 -0.0198 0.0017 0.0020 0.0074 0.0087 58. (0.00812) BD*( 1) H 5 - N 8 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 -0.0179 -0.0255 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3442 -0.0046 0.4684 0.0084 0.6678 0.0119 -0.0114 -0.0163 0.0107 0.0002 0.0044 59. (0.00812) BD*( 1) H 6 - N 8 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0048 -0.0132 0.0283 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3427 -0.0045 0.3445 0.0062 -0.7401 -0.0132 -0.0084 0.0180 -0.0087 0.0019 0.0074 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.9175 -0.0261 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0001 0.0000 0.0439 -0.0253 ( 18.11%) -0.4256* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.8029 -0.0434 0.0000 0.0000 0.0008 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 85.1 255.3 -- -- -- 94.8 73.3 2.0 2. BD ( 1) H 2 - B 7 151.3 121.6 -- -- -- 29.7 305.2 2.0 3. BD ( 1) H 3 - B 7 37.6 114.5 -- -- -- 141.7 297.5 2.0 4. BD ( 1) H 4 - N 8 94.7 68.9 -- -- -- 85.4 247.2 1.7 5. BD ( 1) H 5 - N 8 139.8 303.9 -- -- -- 41.0 126.2 1.7 6. BD ( 1) H 6 - N 8 32.2 312.3 -- -- -- 146.8 134.7 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 / 34. RY*( 1) B 7 0.52 1.22 0.023 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 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 0.035 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 1.02 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 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99648 -0.67477 60(g),34(v) 5. BD ( 1) H 5 - N 8 1.99648 -0.67477 60(g) 6. BD ( 1) H 6 - N 8 1.99648 -0.67477 60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59796 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58909 60(g) 9. CR ( 1) N 8 1.99973 -14.26075 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83237 11. RY*( 2) H 1 0.00001 2.30137 12. RY*( 3) H 1 0.00001 2.90174 13. RY*( 4) H 1 0.00001 2.33600 14. RY*( 1) H 2 0.00014 0.83237 15. RY*( 2) H 2 0.00001 2.30104 16. RY*( 3) H 2 0.00001 2.43385 17. RY*( 4) H 2 0.00001 2.80421 18. RY*( 1) H 3 0.00014 0.83239 19. RY*( 2) H 3 0.00001 2.30159 20. RY*( 3) H 3 0.00001 2.52107 21. RY*( 4) H 3 0.00001 2.71643 22. RY*( 1) H 4 0.00119 0.72000 23. RY*( 2) H 4 0.00022 2.29792 24. RY*( 3) H 4 0.00021 2.15137 25. RY*( 4) H 4 0.00001 2.96011 26. RY*( 1) H 5 0.00119 0.71998 27. RY*( 2) H 5 0.00022 2.29792 28. RY*( 3) H 5 0.00021 2.15138 29. RY*( 4) H 5 0.00001 2.96012 30. RY*( 1) H 6 0.00119 0.71997 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15138 33. RY*( 4) H 6 0.00001 2.96012 34. RY*( 1) B 7 0.00100 0.54823 35. RY*( 2) B 7 0.00100 0.54823 36. RY*( 3) B 7 0.00067 0.60728 37. RY*( 4) B 7 0.00002 0.82441 38. RY*( 5) B 7 0.00000 3.51442 39. RY*( 6) B 7 0.00000 1.63817 40. RY*( 7) B 7 0.00000 1.63804 41. RY*( 8) B 7 0.00000 1.94463 42. RY*( 9) B 7 0.00000 1.86259 43. RY*( 10) B 7 0.00000 1.91807 44. RY*( 1) N 8 0.00048 1.25773 45. RY*( 2) N 8 0.00032 2.28891 46. RY*( 3) N 8 0.00032 2.28893 47. RY*( 4) N 8 0.00003 0.95481 48. RY*( 5) N 8 0.00000 0.76439 49. RY*( 6) N 8 0.00000 3.82285 50. RY*( 7) N 8 0.00000 0.76447 51. RY*( 8) N 8 0.00000 2.25276 52. RY*( 9) N 8 0.00000 2.28756 53. RY*( 10) N 8 0.00000 2.26454 54. BD*( 1) H 1 - B 7 0.00206 0.48687 55. BD*( 1) H 2 - B 7 0.00206 0.48687 56. BD*( 1) H 3 - B 7 0.00206 0.48687 57. BD*( 1) H 4 - N 8 0.00812 0.41799 58. BD*( 1) H 5 - N 8 0.00812 0.41800 59. BD*( 1) H 6 - N 8 0.00812 0.41800 60. BD*( 1) B 7 - N 8 0.00526 0.26754 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 0.0004 0.0012 17.1616 22.3726 39.0408 Low frequencies --- 265.9454 632.3240 639.0281 Diagonal vibrational polarizability: 5.0216044 2.5471815 2.5468221 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 265.9452 632.3239 639.0280 Red. masses -- 1.0078 4.9965 1.0452 Frc consts -- 0.0420 1.1771 0.2515 IR Inten -- 0.0000 14.0003 3.5550 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.03 0.36 0.29 0.03 0.00 -0.32 0.07 -0.12 2 1 0.00 -0.33 -0.15 0.28 -0.01 0.03 0.44 0.08 -0.08 3 1 0.00 0.30 -0.21 0.29 -0.02 -0.03 -0.12 0.11 -0.11 4 1 0.00 0.04 0.45 -0.36 0.00 0.00 -0.41 0.11 -0.16 5 1 0.00 0.37 -0.26 -0.36 0.00 0.00 -0.16 0.14 -0.16 6 1 0.00 -0.41 -0.19 -0.36 0.00 0.00 0.57 0.12 -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 -- 640.1698 1069.0853 1069.5498 Red. masses -- 1.0452 1.3344 1.3349 Frc consts -- 0.2524 0.8986 0.8997 IR Inten -- 3.5541 40.4887 40.5605 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 0.09 0.10 -0.42 0.01 -0.12 -0.47 0.04 0.11 2 1 -0.12 0.12 0.09 0.62 0.05 -0.02 -0.14 0.15 0.08 3 1 0.44 0.09 0.06 -0.19 0.12 -0.10 0.60 0.06 0.00 4 1 -0.42 0.14 0.14 0.30 -0.04 0.10 0.33 -0.06 -0.08 5 1 0.57 0.14 0.11 0.13 -0.09 0.09 -0.43 -0.07 -0.03 6 1 -0.15 0.17 0.13 -0.44 -0.05 0.05 0.10 -0.11 -0.07 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 0.06 -0.08 0.00 0.08 0.06 7 8 9 A A A Frequencies -- 1196.7066 1203.6010 1203.9351 Red. masses -- 1.1453 1.0608 1.0608 Frc consts -- 0.9664 0.9054 0.9060 IR Inten -- 108.8556 3.5043 3.5072 Atom AN X Y Z X Y Z X Y Z 1 1 0.54 -0.17 0.03 0.12 0.00 0.67 0.26 -0.15 -0.34 2 1 0.55 0.08 -0.16 0.14 0.61 0.21 -0.23 0.32 0.27 3 1 0.54 0.09 0.15 -0.29 -0.10 -0.10 0.00 0.61 -0.43 4 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 5 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 6 1 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.00 7 5 -0.11 0.00 0.00 0.00 -0.04 -0.06 0.00 -0.06 0.04 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 -- 1329.6973 1676.2433 1676.3266 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2284 1.7474 1.7475 IR Inten -- 113.7069 27.5513 27.5421 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 3 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.01 4 1 0.53 -0.21 0.02 -0.06 0.09 0.73 -0.28 0.13 -0.16 5 1 0.53 0.12 0.17 -0.21 -0.47 0.19 0.19 -0.40 0.40 6 1 0.53 0.09 -0.19 0.27 0.27 -0.03 0.09 -0.62 -0.34 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 0.01 -0.06 0.00 0.06 0.01 13 14 15 A A A Frequencies -- 2470.3922 2530.3124 2530.4832 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6742 4.2159 4.2165 IR Inten -- 67.2358 231.3495 231.3298 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.55 -0.05 -0.05 -0.20 0.00 0.21 0.75 -0.07 2 1 0.15 -0.24 0.51 0.21 -0.32 0.68 -0.06 0.07 -0.19 3 1 0.15 -0.32 -0.46 -0.15 0.33 0.45 -0.15 0.31 0.46 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 5 -0.04 0.00 0.00 0.00 0.02 -0.10 0.00 -0.10 -0.02 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 -- 3462.4909 3579.2727 3579.3711 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2544 8.2431 8.2437 IR Inten -- 2.5102 27.9238 27.9209 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 -0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.18 0.55 -0.05 0.24 0.63 -0.05 0.16 0.42 -0.05 5 1 0.18 -0.31 -0.45 0.02 -0.04 -0.03 -0.28 0.44 0.62 6 1 0.18 -0.23 0.50 -0.25 0.28 -0.62 0.13 -0.16 0.30 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 -0.06 0.05 0.00 -0.05 -0.06 ------------------- - 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 -- 24.56480 103.13222 103.13228 X 1.00000 0.00000 -0.00104 Y 0.00000 1.00000 -0.00001 Z 0.00104 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46860 17.49930 17.49929 Zero-point vibrational energy 183955.4 (Joules/Mol) 43.96639 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.64 909.77 919.42 921.06 1538.17 (Kelvin) 1538.84 1721.79 1731.71 1732.19 1913.14 2411.74 2411.86 3554.34 3640.55 3640.80 4981.75 5149.77 5149.91 Zero-point correction= 0.070065 (Hartree/Particle) Thermal correction to Energy= 0.073905 Thermal correction to Enthalpy= 0.074849 Thermal correction to Gibbs Free Energy= 0.046568 Sum of electronic and zero-point Energies= -83.154625 Sum of electronic and thermal Energies= -83.150785 Sum of electronic and thermal Enthalpies= -83.149840 Sum of electronic and thermal Free Energies= -83.178121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.376 12.005 59.522 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.599 6.043 3.093 Vibration 1 0.672 1.736 1.622 Q Log10(Q) Ln(Q) Total Bot 0.380277D-21 -21.419900 -49.321143 Total V=0 0.642164D+11 10.807646 24.885524 Vib (Bot) 0.965960D-32 -32.015041 -73.717356 Vib (Bot) 1 0.728190D+00 -0.137756 -0.317194 Vib (V=0) 0.163119D+01 0.212505 0.489311 Vib (V=0) 1 0.138332D+01 0.140924 0.324489 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001412 -0.000115677 -0.000047389 2 1 0.000102105 0.000050973 -0.000042869 3 1 -0.000093796 0.000058144 -0.000039115 4 1 0.000001797 0.000105258 0.000064348 5 1 0.000082805 -0.000055279 0.000050550 6 1 -0.000094471 -0.000043331 0.000058610 7 5 -0.000013159 0.000010179 0.000035458 8 7 0.000013307 -0.000010266 -0.000079592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115677 RMS 0.000062676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00270 0.01758 0.01765 0.04248 0.05834 Eigenvalues --- 0.05836 0.08906 0.08908 0.12360 0.14022 Eigenvalues --- 0.14025 0.19815 0.30432 0.50807 0.50814 Eigenvalues --- 0.61178 0.94686 0.94698 Angle between quadratic step and forces= 60.34 degrees. Linear search not attempted -- first point. TrRot= -0.000006 0.000008 -0.000008 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.05412 0.00000 0.00000 0.00067 0.00066 0.05478 Y1 2.24360 -0.00012 0.00000 -0.00051 -0.00050 2.24310 Z1 2.31656 -0.00005 0.00000 -0.00056 -0.00056 2.31599 X2 -1.94223 0.00010 0.00000 0.00017 0.00016 -1.94207 Y2 -1.02788 0.00005 0.00000 0.00065 0.00065 -1.02723 Z2 2.36098 -0.00004 0.00000 -0.00055 -0.00056 2.36042 X3 1.88939 -0.00009 0.00000 -0.00073 -0.00074 1.88865 Y3 -1.12089 0.00006 0.00000 -0.00028 -0.00028 -1.12116 Z3 2.36154 -0.00004 0.00000 -0.00056 -0.00056 2.36097 X4 -0.04397 0.00000 0.00000 0.00071 0.00070 -0.04326 Y4 -1.82391 0.00011 0.00000 0.00013 0.00014 -1.82377 Z4 -2.04824 0.00006 0.00000 0.00075 0.00074 -2.04750 X5 -1.53408 0.00008 0.00000 -0.00025 -0.00025 -1.53433 Y5 0.90782 -0.00006 0.00000 -0.00070 -0.00070 0.90712 Z5 -2.08480 0.00005 0.00000 0.00049 0.00048 -2.08431 X6 1.57693 -0.00009 0.00000 -0.00048 -0.00049 1.57644 Y6 0.83231 -0.00004 0.00000 0.00062 0.00063 0.83294 Z6 -2.08434 0.00006 0.00000 0.00061 0.00061 -2.08373 X7 0.00032 -0.00001 0.00000 -0.00004 -0.00004 0.00028 Y7 0.02385 0.00001 0.00000 0.00001 0.00002 0.02387 Z7 1.77013 0.00004 0.00000 -0.00036 -0.00036 1.76977 X8 -0.00025 0.00001 0.00000 0.00000 0.00000 -0.00026 Y8 -0.01861 -0.00001 0.00000 0.00003 0.00004 -0.01857 Z8 -1.38177 -0.00008 0.00000 0.00023 0.00022 -1.38154 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000739 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-1.818927D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-017|Freq|RB3LYP|6-31G(d,p)|B1H6N1|ZL48 17|22-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connecti vity||NH3BH3 MO FREQ||0,1|H,0.028639,1.18726,1.225869|H,-1.027784,-0.5 43933,1.249375|H,0.99982,-0.593149,1.249672|H,-0.023266,-0.965172,-1.0 83882|H,-0.811802,0.480396,-1.103226|H,0.834473,0.440441,-1.102985|B,0 .00017,0.012621,0.936714|N,-0.000133,-0.00985,-0.731199||Version=EM64W -G09RevD.01|State=1-A|HF=-83.2246894|RMSD=6.265e-009|RMSF=6.268e-005|Z eroPoint=0.0700649|Thermal=0.0739049|Dipole=-0.000387,-0.0295052,-2.18 93038|DipoleDeriv=-0.104766,-0.0073349,-0.0020343,-0.0072974,-0.405935 5,-0.0852164,0.0004507,0.0166369,-0.1955459,-0.336232,-0.1252792,0.078 9802,-0.1265095,-0.1730203,0.0418541,-0.0104543,-0.006929,-0.1969219,- 0.3236126,0.1326215,-0.0769034,0.1338127,-0.1855865,0.045671,0.0100328 ,-0.0073857,-0.1969532,0.2037863,-0.0008088,-0.0009032,-0.0008021,0.17 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Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 13:09:35 2019.