Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6732. 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 17-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jhl416\Desktop\3rdyearlab\NH3BH3_631G_FREQ_JHL416.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00127 H -1.09679 -0.47648 -0.82275 H -1.0968 -0.47429 0.82401 H 1.24175 -1.17099 0.00157 H 1.24175 0.58414 -1.01488 H 1.24175 0.58685 1.01332 N -0.73127 0. 0. B 0.9368 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096802 0.950757 -0.001265 2 1 0 -1.096793 -0.476477 -0.822748 3 1 0 -1.096795 -0.474285 0.824013 4 1 0 1.241745 -1.170986 0.001566 5 1 0 1.241752 0.584135 -1.014884 6 1 0 1.241753 0.586846 1.013318 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646762 0.000000 4 H 3.157626 2.574994 2.574991 0.000000 5 H 2.575009 2.574996 3.157625 2.028206 0.000000 6 H 2.575005 3.157624 2.575003 2.028205 2.028204 7 N 1.018604 1.018604 1.018605 2.294339 2.294342 8 B 2.244879 2.244872 2.244874 1.210043 1.210040 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210040 1.668068 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.074905 -0.845631 -1.177375 2 1 0 -0.870801 0.496458 -1.049826 3 1 0 0.769515 0.642028 -1.050024 4 1 0 -0.093123 1.051221 1.341419 5 1 0 -0.948638 -0.781023 1.184585 6 1 0 1.071627 -0.601746 1.184344 7 7 0 -0.005863 0.065083 -0.728341 8 5 0 0.007511 -0.083378 0.933053 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684925 17.4992537 17.4992494 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 40.4349561345 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) = -83.2246883135 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2557731. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.87D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.21D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.02D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.06D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 6.34D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-13 9.54D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 125 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 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95654 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13830 0.18613 -0.20112 2 2S -0.00040 0.00134 0.01201 0.10500 -0.11346 3 3PX 0.00001 -0.00001 -0.00158 0.00838 0.00880 4 3PY -0.00008 0.00011 0.01785 0.00670 -0.00565 5 3PZ -0.00004 0.00024 0.00691 0.00499 -0.00540 6 2 H 1S 0.00022 0.00012 0.13830 -0.26724 -0.06063 7 2S -0.00040 0.00134 0.01201 -0.15076 -0.03420 8 3PX -0.00007 0.00012 0.01678 -0.00946 0.00312 9 3PY 0.00004 -0.00008 -0.00821 0.00196 0.01172 10 3PZ -0.00003 0.00022 0.00443 -0.00615 -0.00043 11 3 H 1S 0.00022 0.00012 0.13830 0.08111 0.26175 12 2S -0.00040 0.00134 0.01201 0.04576 0.14766 13 3PX 0.00006 -0.00011 -0.01507 0.00443 -0.00933 14 3PY 0.00005 -0.00010 -0.01104 -0.01123 -0.00274 15 3PZ -0.00003 0.00022 0.00444 0.00090 0.00610 16 4 H 1S 0.00004 -0.00063 0.00783 -0.01371 0.01481 17 2S 0.00008 0.00507 0.00792 -0.01314 0.01420 18 3PX 0.00000 0.00003 0.00011 0.00064 0.00064 19 3PY -0.00002 -0.00029 -0.00126 0.00032 -0.00023 20 3PZ 0.00002 -0.00012 -0.00095 0.00043 -0.00046 21 5 H 1S 0.00004 -0.00063 0.00783 -0.00598 -0.01928 22 2S 0.00008 0.00507 0.00792 -0.00573 -0.01848 23 3PX 0.00001 0.00024 0.00109 0.00039 -0.00050 24 3PY 0.00001 0.00018 0.00084 -0.00080 -0.00007 25 3PZ 0.00002 -0.00008 -0.00077 0.00010 0.00057 26 6 H 1S 0.00004 -0.00063 0.00783 0.01968 0.00447 27 2S 0.00008 0.00507 0.00792 0.01886 0.00428 28 3PX -0.00001 -0.00027 -0.00122 -0.00048 0.00028 29 3PY 0.00000 0.00013 0.00064 0.00005 0.00085 30 3PZ 0.00002 -0.00008 -0.00077 -0.00057 -0.00006 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX -0.00001 0.00000 -0.00051 0.39134 0.30281 34 2PY 0.00008 0.00003 0.00569 -0.30134 0.39001 35 2PZ -0.00085 -0.00036 -0.06369 -0.03008 0.03242 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00001 -0.00017 0.20017 0.15489 38 3PY -0.00003 -0.00015 0.00186 -0.15413 0.19949 39 3PZ 0.00033 0.00170 -0.02077 -0.01539 0.01658 40 4XX -0.00828 -0.00020 -0.00880 -0.01012 0.00733 41 4YY -0.00828 -0.00020 -0.00879 0.00801 -0.00506 42 4ZZ -0.00847 -0.00058 -0.00782 0.00211 -0.00227 43 4XY 0.00000 0.00000 0.00000 0.01008 0.01234 44 4XZ 0.00000 0.00000 0.00001 -0.01445 -0.01092 45 4YZ 0.00002 0.00004 -0.00010 0.01264 -0.01602 46 8 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 0.00000 48 2PX 0.00000 -0.00001 -0.00033 0.03750 0.02902 49 2PY 0.00002 0.00013 0.00370 -0.02887 0.03737 50 2PZ -0.00021 -0.00145 -0.04135 -0.00288 0.00311 51 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 52 3PX 0.00000 0.00001 0.00008 -0.00143 -0.00111 53 3PY -0.00002 -0.00012 -0.00083 0.00110 -0.00142 54 3PZ 0.00024 0.00133 0.00930 0.00011 -0.00012 55 4XX 0.00000 -0.00921 -0.00343 0.00055 -0.00054 56 4YY 0.00000 -0.00921 -0.00330 -0.00131 0.00136 57 4ZZ 0.00046 -0.00924 0.01330 0.00076 -0.00082 58 4XY 0.00000 0.00000 -0.00001 0.00000 -0.00037 59 4XZ 0.00000 0.00000 0.00016 -0.00580 -0.00451 60 4YZ -0.00005 0.00000 -0.00173 0.00433 -0.00563 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S -0.06601 -0.04112 0.02611 0.06089 -0.06482 2 2S -0.03295 -0.06123 0.02748 0.06407 -0.84306 3 3PX 0.00060 0.00034 -0.00162 0.00057 -0.00103 4 3PY -0.00680 -0.00380 0.00037 0.00125 0.01160 5 3PZ 0.00761 0.00965 -0.00085 -0.00198 0.00347 6 2 H 1S -0.06601 -0.04112 0.03967 -0.05306 -0.06483 7 2S -0.03295 -0.06123 0.04175 -0.05584 -0.84306 8 3PX -0.00549 -0.00258 0.00000 -0.00122 0.01081 9 3PY 0.00184 0.00035 -0.00140 -0.00072 -0.00521 10 3PZ 0.00844 0.01004 -0.00148 0.00176 0.00187 11 3 H 1S -0.06601 -0.04112 -0.06579 -0.00783 -0.06482 12 2S -0.03295 -0.06123 -0.06923 -0.00824 -0.84306 13 3PX 0.00508 0.00248 0.00079 0.00109 -0.00973 14 3PY 0.00278 0.00080 0.00059 -0.00134 -0.00703 15 3PZ 0.00843 0.01004 0.00230 0.00014 0.00188 16 4 H 1S 0.10019 -0.13724 0.10716 0.24986 0.01760 17 2S 0.07595 -0.14667 0.12538 0.29236 -0.10498 18 3PX 0.00062 -0.00053 0.00514 -0.00171 0.00018 19 3PY -0.00700 0.00600 -0.00157 -0.00488 -0.00206 20 3PZ -0.00360 -0.00012 -0.00214 -0.00499 0.00443 21 5 H 1S 0.10019 -0.13724 -0.26996 -0.03212 0.01760 22 2S 0.07595 -0.14668 -0.31588 -0.03759 -0.10497 23 3PX 0.00597 -0.00491 -0.00413 -0.00363 0.00140 24 3PY 0.00445 -0.00337 -0.00413 0.00396 0.00055 25 3PZ -0.00262 -0.00092 0.00460 0.00097 0.00465 26 6 H 1S 0.10019 -0.13724 0.16280 -0.21773 0.01760 27 2S 0.07595 -0.14668 0.19049 -0.25476 -0.10496 28 3PX -0.00666 0.00542 -0.00122 0.00546 -0.00147 29 3PY 0.00333 -0.00245 0.00559 0.00070 0.00029 30 3PZ -0.00261 -0.00092 -0.00247 0.00400 0.00465 31 7 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 32 2S 0.02581 0.12067 0.00000 0.00000 0.19937 33 2PX 0.00314 0.00305 -0.06331 0.03404 -0.00129 34 2PY -0.03482 -0.03383 -0.03395 -0.06304 0.01429 35 2PZ 0.38958 0.37855 -0.00252 -0.00591 -0.15987 36 3S 0.05278 0.22895 0.00000 0.00000 1.77329 37 3PX 0.00198 0.00205 -0.02054 0.01105 -0.00241 38 3PY -0.02194 -0.02279 -0.01101 -0.02045 0.02682 39 3PZ 0.24552 0.25501 -0.00082 -0.00192 -0.30012 40 4XX -0.00143 0.00033 -0.00106 -0.00550 -0.04114 41 4YY -0.00140 0.00025 0.00008 0.00321 -0.04104 42 4ZZ 0.00288 -0.01046 0.00098 0.00229 -0.02863 43 4XY 0.00000 0.00001 -0.00739 0.00222 -0.00001 44 4XZ 0.00004 -0.00010 0.01338 -0.00729 0.00012 45 4YZ -0.00045 0.00111 0.00759 0.01428 -0.00129 46 8 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 47 2S 0.24181 -0.16416 0.00000 0.00000 0.01916 48 2PX -0.00059 -0.00188 0.32971 -0.17726 0.00095 49 2PY 0.00659 0.02091 0.17680 0.32828 -0.01051 50 2PZ -0.07378 -0.23400 0.01314 0.03076 0.11764 51 3S 0.15366 -0.13998 0.00000 0.00000 0.21155 52 3PX -0.00010 -0.00040 0.13853 -0.07448 0.00179 53 3PY 0.00113 0.00444 0.07429 0.13792 -0.01990 54 3PZ -0.01267 -0.04976 0.00552 0.01292 0.22280 55 4XX -0.00312 -0.01772 -0.00469 -0.02048 -0.00123 56 4YY -0.00301 -0.01733 0.00426 0.01948 -0.00126 57 4ZZ 0.01017 0.03124 0.00043 0.00100 -0.00565 58 4XY -0.00001 -0.00004 -0.02396 0.00575 0.00000 59 4XZ 0.00012 0.00045 0.00318 -0.00213 -0.00004 60 4YZ -0.00137 -0.00505 0.00346 0.00722 0.00046 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18567 0.22063 0.22063 1 1 H 1S -0.00272 0.13874 0.04232 0.04332 0.03292 2 2S -0.03079 1.57153 0.43322 0.08226 0.06250 3 3PX -0.00814 0.00020 0.00021 -0.00091 0.00109 4 3PY -0.00064 -0.00410 -0.00239 0.00045 0.00050 5 3PZ 0.00012 -0.00611 0.00379 -0.01472 -0.01119 6 2 H 1S -0.11879 -0.07172 0.04232 0.00685 -0.05397 7 2S -1.34560 -0.81243 0.43321 0.01300 -0.10250 8 3PX 0.00185 0.00514 -0.00183 -0.00073 0.00096 9 3PY -0.00591 0.00505 0.00051 -0.00102 -0.00221 10 3PZ 0.00437 0.00338 0.00407 -0.00242 0.01820 11 3 H 1S 0.12151 -0.06701 0.04232 -0.05017 0.02105 12 2S 1.37638 -0.75910 0.43322 -0.09527 0.03998 13 3PX 0.00101 -0.00591 0.00171 -0.00029 0.00101 14 3PY 0.00598 0.00430 0.00082 -0.00249 -0.00022 15 3PZ -0.00450 0.00320 0.00406 0.01689 -0.00721 16 4 H 1S 0.00014 -0.00729 -0.04528 -0.08295 -0.06304 17 2S -0.00054 0.02726 -0.31448 -1.50837 -1.14619 18 3PX 0.00214 0.00005 0.00045 0.01039 -0.01368 19 3PY 0.00019 -0.00009 -0.00505 0.00090 -0.00123 20 3PZ 0.00007 -0.00360 0.01281 -0.00014 -0.00010 21 5 H 1S -0.00639 0.00352 -0.04528 0.09607 -0.04032 22 2S 0.02387 -0.01317 -0.31446 1.74680 -0.73314 23 3PX 0.00087 0.00093 0.00330 -0.00386 -0.00912 24 3PY -0.00036 -0.00180 0.00106 0.00540 0.01297 25 3PZ -0.00319 0.00157 0.01334 0.00067 0.00117 26 6 H 1S 0.00624 0.00377 -0.04528 -0.01312 0.10336 27 2S -0.02334 -0.01409 -0.31440 -0.23851 1.87939 28 3PX 0.00081 -0.00057 -0.00344 0.00721 0.00095 29 3PY 0.00058 -0.00192 0.00046 0.01546 0.00193 30 3PZ 0.00312 0.00169 0.01334 0.00130 0.00033 31 7 N 1S 0.00000 0.00000 -0.02416 0.00000 0.00000 32 2S 0.00000 0.00000 0.04944 0.00000 0.00000 33 2PX -0.41228 -0.04459 0.00268 -0.00301 0.00478 34 2PY -0.04471 0.41063 -0.02971 -0.00476 -0.00299 35 2PZ -0.00068 0.03705 0.33250 -0.00040 -0.00031 36 3S 0.00000 -0.00001 0.17940 -0.00002 -0.00001 37 3PX -0.99295 -0.10739 0.00643 -0.10319 0.16398 38 3PY -0.10768 0.98896 -0.07140 -0.16340 -0.10267 39 3PZ -0.00163 0.08924 0.79891 -0.01379 -0.01052 40 4XX -0.00197 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0.00000 0.00000 0.00000 0.00000 0.00029 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.00423 4 3PY 0.01265 5 3PZ 0.00709 6 2 H 1S 0.50803 7 2S 0.16573 8 3PX 0.01166 9 3PY 0.00598 10 3PZ 0.00634 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.01021 14 3PY 0.00743 15 3PZ 0.00634 16 4 H 1S 0.52246 17 2S 0.58888 18 3PX 0.00109 19 3PY 0.00339 20 3PZ 0.00113 21 5 H 1S 0.52246 22 2S 0.58888 23 3PX 0.00277 24 3PY 0.00203 25 3PZ 0.00080 26 6 H 1S 0.52246 27 2S 0.58888 28 3PX 0.00320 29 3PY 0.00161 30 3PZ 0.00080 31 7 N 1S 1.99170 32 2S 0.78805 33 2PX 0.80878 34 2PY 0.80968 35 2PZ 0.92212 36 3S 0.84749 37 3PX 0.43257 38 3PY 0.43367 39 3PZ 0.57175 40 4XX -0.01096 41 4YY -0.01189 42 4ZZ -0.01296 43 4XY 0.00559 44 4XZ 0.00707 45 4YZ 0.00891 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60231 49 2PY 0.60005 50 2PZ 0.31758 51 3S 0.33515 52 3PX 0.25532 53 3PY 0.25364 54 3PZ 0.04442 55 4XX 0.01263 56 4YY 0.01171 57 4ZZ 0.00881 58 4XY 0.01014 59 4XZ 0.00222 60 4YZ 0.00395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418973 -0.021358 -0.021358 0.003400 -0.001439 -0.001439 2 H -0.021358 0.418970 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021358 -0.021357 0.418970 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766713 -0.020037 -0.020039 5 H -0.001439 -0.001439 0.003400 -0.020037 0.766709 -0.020037 6 H -0.001439 0.003400 -0.001439 -0.020039 -0.020037 0.766707 7 N 0.338483 0.338485 0.338485 -0.027546 -0.027545 -0.027546 8 B -0.017534 -0.017535 -0.017535 0.417343 0.417343 0.417345 7 8 1 H 0.338483 -0.017534 2 H 0.338485 -0.017535 3 H 0.338485 -0.017535 4 H -0.027546 0.417343 5 H -0.027545 0.417343 6 H -0.027546 0.417345 7 N 6.475917 0.182848 8 B 0.182848 3.582100 Mulliken charges: 1 1 H 0.302272 2 H 0.302273 3 H 0.302272 4 H -0.116955 5 H -0.116955 6 H -0.116951 7 N -0.591581 8 B 0.035624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315237 8 B -0.315237 APT charges: 1 1 H 0.180579 2 H 0.180593 3 H 0.180584 4 H -0.235377 5 H -0.235395 6 H -0.235378 7 N -0.363333 8 B 0.527727 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178423 8 B -0.178423 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0446 Y= 0.4953 Z= -5.5429 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5793 ZZ= -16.1040 XY= 0.0004 XZ= -0.0043 YZ= 0.0472 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1735 ZZ= -0.3512 XY= 0.0004 XZ= -0.0043 YZ= 0.0472 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6111 YYY= 0.6435 ZZZ= -18.3683 XYY= 0.3503 XXY= 2.2516 XXZ= -7.9358 XZZ= -0.0167 YZZ= 0.1852 YYZ= -8.1684 XYZ= 0.0205 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2943 YYYY= -35.1371 ZZZZ= -106.1433 XXXY= -0.0105 XXXZ= -0.0872 YYYX= 0.0864 YYYZ= 3.9417 ZZZX= -0.2903 ZZZY= 3.2234 XXYY= -11.3977 XXZZ= -23.5651 YYZZ= -23.3864 XXYZ= 0.3269 YYXZ= -0.2975 ZZXY= -0.0157 N-N= 4.043495613451D+01 E-N=-2.729564863136D+02 KE= 8.236638666159D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413430 21.956808 2 O -6.674655 10.799454 3 O -0.947388 1.854136 4 O -0.547839 1.347937 5 O -0.547839 1.347937 6 O -0.503766 1.216537 7 O -0.346818 1.213976 8 O -0.266991 0.723205 9 O -0.266990 0.723204 10 V 0.028115 1.063500 11 V 0.105803 1.056159 12 V 0.105803 1.056161 13 V 0.185673 1.078818 14 V 0.220632 0.666548 15 V 0.220633 0.666548 16 V 0.249556 1.207402 17 V 0.455001 1.389710 18 V 0.455002 1.389708 19 V 0.478551 1.641510 20 V 0.652939 1.724203 21 V 0.652942 1.724198 22 V 0.668618 2.060959 23 V 0.788713 2.228178 24 V 0.801333 2.818010 25 V 0.801333 2.818012 26 V 0.887371 2.302814 27 V 0.956544 2.076314 28 V 0.956546 2.076315 29 V 0.999415 2.325148 30 V 1.184979 2.115826 31 V 1.184980 2.115828 32 V 1.441477 2.589155 33 V 1.549008 2.505685 34 V 1.549009 2.505686 35 V 1.660681 2.851514 36 V 1.760699 2.729961 37 V 1.760702 2.729963 38 V 2.005152 2.906544 39 V 2.086577 2.772312 40 V 2.180918 3.442019 41 V 2.180920 3.442020 42 V 2.270286 3.109387 43 V 2.270287 3.109383 44 V 2.294350 3.614707 45 V 2.443094 3.301695 46 V 2.443095 3.301693 47 V 2.447985 3.174355 48 V 2.691516 3.490047 49 V 2.691517 3.490049 50 V 2.724467 3.721893 51 V 2.906416 3.974054 52 V 2.906418 3.974055 53 V 3.040189 4.391614 54 V 3.163384 5.630176 55 V 3.218764 4.592787 56 V 3.218767 4.592796 57 V 3.401667 5.212724 58 V 3.401669 5.212719 59 V 3.637070 7.738853 60 V 4.113346 9.217329 Total kinetic energy from orbitals= 8.236638666159D+01 Exact polarizability: 24.110 0.001 24.101 -0.009 0.103 22.963 Approx polarizability: 31.244 0.003 31.205 -0.039 0.434 26.382 ******************************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: Title Card Required Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55199 3 H 1 px Ryd( 2p) 0.00022 2.30238 4 H 1 py Ryd( 2p) 0.00055 2.86464 5 H 1 pz Ryd( 2p) 0.00032 2.42053 6 H 2 S Val( 1S) 0.56150 0.09976 7 H 2 S Ryd( 2S) 0.00110 0.55199 8 H 2 px Ryd( 2p) 0.00050 2.80825 9 H 2 py Ryd( 2p) 0.00029 2.42436 10 H 2 pz Ryd( 2p) 0.00030 2.35495 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55199 13 H 3 px Ryd( 2p) 0.00045 2.70817 14 H 3 py Ryd( 2p) 0.00034 2.52435 15 H 3 pz Ryd( 2p) 0.00030 2.35503 16 H 4 S Val( 1S) 1.05827 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00002 2.33581 19 H 4 py Ryd( 2p) 0.00026 2.86588 20 H 4 pz Ryd( 2p) 0.00011 2.36986 21 H 5 S Val( 1S) 1.05827 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00019 2.71287 24 H 5 py Ryd( 2p) 0.00012 2.53591 25 H 5 pz Ryd( 2p) 0.00007 2.32277 26 H 6 S Val( 1S) 1.05827 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00024 2.80429 29 H 6 py Ryd( 2p) 0.00007 2.44455 30 H 6 pz Ryd( 2p) 0.00007 2.32271 31 N 7 S Cor( 1S) 1.99973 -14.26088 32 N 7 S Val( 2S) 1.43848 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39020 34 N 7 S Ryd( 4S) 0.00000 3.83676 35 N 7 px Val( 2p) 1.44431 -0.27996 36 N 7 px Ryd( 3p) 0.00047 0.76248 37 N 7 py Val( 2p) 1.44574 -0.28013 38 N 7 py Ryd( 3p) 0.00049 0.76277 39 N 7 pz Val( 2p) 1.62565 -0.30101 40 N 7 pz Ryd( 3p) 0.00335 0.79966 41 N 7 dxy Ryd( 3d) 0.00039 2.43283 42 N 7 dxz Ryd( 3d) 0.00101 2.11466 43 N 7 dyz Ryd( 3d) 0.00118 2.21640 44 N 7 dx2y2 Ryd( 3d) 0.00021 2.33845 45 N 7 dz2 Ryd( 3d) 0.00007 2.29804 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80498 49 B 8 S Ryd( 4S) 0.00001 3.57322 50 B 8 px Val( 2p) 0.95389 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44952 52 B 8 py Val( 2p) 0.94957 0.11534 53 B 8 py Ryd( 3p) 0.00098 0.44979 54 B 8 pz Val( 2p) 0.40964 0.09591 55 B 8 pz Ryd( 3p) 0.00132 0.48303 56 B 8 dxy Ryd( 3d) 0.00095 2.00910 57 B 8 dxz Ryd( 3d) 0.00006 1.67732 58 B 8 dyz Ryd( 3d) 0.00015 1.73907 59 B 8 dx2y2 Ryd( 3d) 0.00089 1.95521 60 B 8 dz2 Ryd( 3d) 0.00140 1.93353 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43631 0.00000 0.56150 0.00219 0.56369 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05878 0.00000 1.05827 0.00052 1.05878 H 5 -0.05878 0.00000 1.05827 0.00052 1.05878 H 6 -0.05878 0.00000 1.05827 0.00052 1.05878 N 7 -0.96209 1.99973 5.95417 0.00819 7.96209 B 8 -0.17049 1.99948 3.16409 0.00692 5.17049 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 7 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0027 -0.0305 -0.0076 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.0691 -0.0012 0.7790 0.0141 0.4150 0.0058 0.0017 0.0018 -0.0208 0.0094 -0.0011 2. (1.99648) BD ( 1) H 2 - N 7 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0283 0.0135 -0.0034 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7426 0.0133 -0.3729 -0.0065 0.3056 0.0039 0.0103 -0.0171 0.0085 -0.0067 0.0036 3. (1.99648) BD ( 1) H 3 - N 7 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0255 -0.0183 0.0034 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.6653 0.0119 0.4978 0.0088 -0.3057 -0.0039 0.0120 -0.0153 -0.0114 0.0027 -0.0036 4. (1.99085) BD ( 1) H 4 - B 8 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0014 -0.0154 -0.0094 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.0700 0.0007 0.7895 -0.0083 0.2980 0.0148 -0.0044 -0.0008 0.0086 -0.0244 -0.0147 5. (1.99085) BD ( 1) H 5 - B 8 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0132 0.0100 -0.0072 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.6662 0.0058 -0.4874 0.0026 0.1887 0.0157 0.0240 -0.0014 -0.0008 0.0085 -0.0159 6. (1.99085) BD ( 1) H 6 - B 8 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0147 0.0075 -0.0072 ( 46.87%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7417 -0.0062 -0.3625 0.0015 0.1886 0.0157 -0.0196 0.0015 -0.0005 0.0163 -0.0159 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9049* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0064 -0.0003 -0.0715 0.0039 0.7997 -0.0433 0.0000 0.0000 0.0004 0.0000 -0.0024 ( 18.11%) 0.4256* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0074 -0.0002 0.0817 0.0023 -0.9139 -0.0260 -0.0001 0.0007 -0.0078 -0.0003 0.0501 8. (1.99973) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0060 0.0674 -0.2893 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9961 0.0884 -0.0001 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.0198 -0.2215 0.9286 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0353 0.0088 -0.2948 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.4218 0.9034 0.0775 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.1181 -0.0262 0.9472 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0363 0.0024 -0.2948 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5743 0.8150 0.0775 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.1210 -0.0048 0.9472 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0041 0.0464 -0.1348 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.24%)p99.99( 99.76%) 25. (0.00001) RY*( 4) H 4 s( 1.83%)p53.66( 98.17%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0292 -0.0073 -0.1394 27. (0.00001) RY*( 2) H 5 s( 0.10%)p99.99( 99.90%) 28. (0.00001) RY*( 3) H 5 s( 0.02%)p99.99( 99.98%) 29. (0.00001) RY*( 4) H 5 s( 1.95%)p50.27( 98.05%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0300 -0.0021 -0.1394 31. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 32. (0.00001) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 33. (0.00001) RY*( 4) H 6 s( 1.95%)p50.26( 98.05%) 34. (0.00048) RY*( 1) N 7 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 -0.0003 -0.0049 0.0031 0.0546 -0.0348 -0.6108 0.0002 -0.0022 0.0235 0.0011 -0.1517 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0257 0.0561 0.0001 0.0003 -0.0002 -0.0004 -0.2988 0.9500 0.0020 0.0649 -0.0129 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0003 0.0256 0.0558 0.0023 0.0049 -0.0486 -0.0067 0.9773 -0.1259 0.1510 37. (0.00003) RY*( 4) N 7 s( 38.62%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.33%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.34%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.33( 0.60%)d52.79( 97.55%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0012 -0.0001 -0.0076 0.1437 -0.2315 0.0015 -0.0350 0.0034 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0133 0.9576 0.0012 0.0855 0.0311 0.0019 -0.2509 0.1004 -0.0383 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1224 0.0004 -0.0077 -0.0042 0.0859 0.0468 -0.9622 -0.0003 0.0030 -0.0330 -0.0015 0.2123 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 2.37%)d41.18( 97.63%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.25%)d18.05( 94.75%) 51. (0.00000) RY*( 8) B 8 s( 0.02%)p99.99( 6.49%)d99.99( 93.49%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.15%)d85.87( 98.85%) 53. (0.00000) RY*(10) B 8 s( 0.73%)p 6.97( 5.09%)d99.99( 94.18%) 54. (0.00812) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0027 -0.0305 -0.0076 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.0691 -0.0012 0.7790 0.0141 0.4150 0.0058 0.0017 0.0018 -0.0208 0.0094 -0.0011 55. (0.00812) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0283 0.0135 -0.0034 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7426 0.0133 -0.3729 -0.0065 0.3056 0.0039 0.0103 -0.0171 0.0085 -0.0067 0.0036 56. (0.00812) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0255 -0.0183 0.0034 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.6653 0.0119 0.4978 0.0088 -0.3057 -0.0039 0.0120 -0.0153 -0.0114 0.0027 -0.0036 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0014 0.0154 0.0094 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.0700 -0.0007 -0.7895 0.0083 -0.2980 -0.0148 0.0044 0.0008 -0.0086 0.0244 0.0147 58. (0.00206) BD*( 1) H 5 - B 8 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0132 -0.0100 0.0072 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.6662 -0.0058 0.4874 -0.0026 -0.1887 -0.0157 -0.0240 0.0014 0.0008 -0.0085 0.0159 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.87%) 0.6847* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0147 -0.0075 0.0072 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.7417 0.0062 0.3625 -0.0015 -0.1886 -0.0157 0.0196 -0.0015 0.0005 -0.0163 0.0159 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.11%) 0.4256* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 -0.0064 0.0003 0.0715 -0.0039 -0.7997 0.0433 0.0000 0.0000 -0.0004 0.0000 0.0024 ( 81.89%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0074 0.0002 -0.0817 -0.0023 0.9139 0.0260 0.0001 -0.0007 0.0078 0.0003 -0.0501 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 7 63.8 95.1 -- -- -- 117.9 275.1 1.7 2. BD ( 1) H 2 - N 7 71.6 333.5 -- -- -- 110.1 153.3 1.7 3. BD ( 1) H 3 - N 7 71.6 216.7 -- -- -- 110.1 36.8 1.7 4. BD ( 1) H 4 - B 8 109.7 275.1 -- -- -- 68.3 95.1 2.0 5. BD ( 1) H 5 - B 8 102.0 36.1 -- -- -- 76.0 216.3 2.0 6. BD ( 1) H 6 - B 8 102.0 154.0 -- -- -- 76.0 333.9 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 7 / 45. RY*( 2) B 8 0.52 1.22 0.023 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99648 -0.67477 60(g),45(v) 2. BD ( 1) H 2 - N 7 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58909 60(g) 10. RY*( 1) H 1 0.00119 0.72000 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15136 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.72001 15. RY*( 2) H 2 0.00022 2.29792 16. RY*( 3) H 2 0.00021 2.15135 17. RY*( 4) H 2 0.00001 2.96012 18. RY*( 1) H 3 0.00119 0.72000 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15136 21. RY*( 4) H 3 0.00001 2.96011 22. RY*( 1) H 4 0.00014 0.83237 23. RY*( 2) H 4 0.00001 2.33582 24. RY*( 3) H 4 0.00001 2.86912 25. RY*( 4) H 4 0.00001 2.33415 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.71448 28. RY*( 3) H 5 0.00001 2.53585 29. RY*( 4) H 5 0.00001 2.28876 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.80607 32. RY*( 3) H 6 0.00001 2.44432 33. RY*( 4) H 6 0.00001 2.28871 34. RY*( 1) N 7 0.00048 1.25773 35. RY*( 2) N 7 0.00032 2.28890 36. RY*( 3) N 7 0.00032 2.28892 37. RY*( 4) N 7 0.00003 0.95479 38. RY*( 5) N 7 0.00000 3.82269 39. RY*( 6) N 7 0.00000 2.25278 40. RY*( 7) N 7 0.00000 0.76438 41. RY*( 8) N 7 0.00000 0.76585 42. RY*( 9) N 7 0.00000 2.25202 43. RY*( 10) N 7 0.00000 2.29889 44. RY*( 1) B 8 0.00100 0.54822 45. RY*( 2) B 8 0.00100 0.54822 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82440 48. RY*( 5) B 8 0.00000 3.51455 49. RY*( 6) B 8 0.00000 1.96740 50. RY*( 7) B 8 0.00000 1.61447 51. RY*( 8) B 8 0.00000 1.66479 52. RY*( 9) B 8 0.00000 1.92316 53. RY*( 10) B 8 0.00000 1.83153 54. BD*( 1) H 1 - N 7 0.00812 0.41800 55. BD*( 1) H 2 - N 7 0.00812 0.41800 56. BD*( 1) H 3 - N 7 0.00812 0.41800 57. BD*( 1) H 4 - B 8 0.00206 0.48687 58. BD*( 1) H 5 - B 8 0.00206 0.48687 59. BD*( 1) H 6 - B 8 0.00206 0.48687 60. BD*( 1) N 7 - B 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0013 0.0014 0.0014 3.7980 18.8178 41.9105 Low frequencies --- 266.4229 632.1415 638.5829 Diagonal vibrational polarizability: 2.5472556 2.5669517 5.0084270 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 266.4223 632.1410 638.5829 Red. masses -- 1.0078 5.0009 1.0451 Frc consts -- 0.0421 1.1774 0.2511 IR Inten -- 0.0000 14.0536 3.5562 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 0.04 0.00 0.00 -0.03 0.35 -0.02 -0.23 0.56 2 1 -0.19 -0.40 -0.03 0.00 -0.03 0.37 -0.03 -0.19 -0.21 3 1 -0.26 0.37 0.04 0.00 -0.03 0.35 0.00 -0.16 -0.40 4 1 0.36 0.03 0.00 0.00 -0.01 -0.29 -0.01 -0.15 0.44 5 1 -0.21 0.30 0.03 0.02 0.05 -0.29 0.01 -0.11 -0.31 6 1 -0.15 -0.33 -0.03 -0.03 0.04 -0.27 -0.03 -0.13 -0.17 7 7 0.00 0.00 0.00 0.00 -0.03 0.36 0.00 0.05 0.00 8 5 0.00 0.00 0.00 0.00 0.04 -0.48 0.00 0.03 0.00 4 5 6 A A A Frequencies -- 639.5168 1069.1039 1069.4822 Red. masses -- 1.0453 1.3344 1.3342 Frc consts -- 0.2519 0.8986 0.8992 IR Inten -- 3.5591 40.4704 40.4793 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.02 -0.10 -0.06 0.10 -0.41 -0.11 -0.05 0.17 2 1 -0.17 -0.04 0.55 -0.01 0.06 0.36 -0.08 -0.10 0.26 3 1 -0.19 0.08 -0.44 -0.07 0.10 0.06 -0.07 0.01 -0.44 4 1 -0.15 0.01 -0.08 0.08 -0.08 0.58 0.15 0.05 -0.24 5 1 -0.13 0.07 -0.34 0.09 -0.13 -0.09 0.05 -0.05 0.62 6 1 -0.11 -0.04 0.43 -0.02 -0.06 -0.51 0.07 0.14 -0.37 7 7 0.05 0.00 0.00 0.05 -0.09 -0.01 0.09 0.05 0.00 8 5 0.03 0.00 0.00 -0.06 0.12 0.01 -0.12 -0.06 0.00 7 8 9 A A A Frequencies -- 1196.3062 1203.6982 1203.8916 Red. masses -- 1.1450 1.0608 1.0612 Frc consts -- 0.9655 0.9055 0.9062 IR Inten -- 109.0123 3.4927 3.5765 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.02 2 1 0.00 0.00 0.02 0.00 0.00 -0.02 -0.01 -0.01 0.00 3 1 0.00 0.00 0.02 -0.01 0.01 0.01 0.00 -0.01 0.02 4 1 -0.02 0.22 -0.53 0.60 0.14 -0.15 0.45 -0.08 0.21 5 1 -0.14 -0.06 -0.55 0.35 -0.58 -0.16 -0.28 0.20 -0.25 6 1 0.15 -0.04 -0.55 -0.15 -0.04 0.29 0.31 0.68 0.08 7 7 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 -0.01 0.11 -0.06 0.04 0.00 -0.04 -0.06 0.00 10 11 12 A A A Frequencies -- 1329.0568 1676.0401 1676.3725 Red. masses -- 1.1791 1.0555 1.0556 Frc consts -- 1.2271 1.7470 1.7478 IR Inten -- 113.4930 27.5457 27.5739 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.26 0.51 0.66 0.14 -0.12 0.35 -0.12 0.24 2 1 -0.19 0.04 0.54 -0.12 0.07 0.29 0.32 0.67 0.04 3 1 0.18 0.07 0.54 0.29 -0.54 -0.21 -0.34 0.28 -0.21 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 5 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 7 7 0.00 0.01 -0.11 -0.06 0.02 0.00 -0.02 -0.06 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 2470.3286 2530.2554 2530.4248 Red. masses -- 1.0218 1.1177 1.1176 Frc consts -- 3.6739 4.2159 4.2163 IR Inten -- 67.2035 231.3273 231.3277 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 4 1 -0.05 0.54 0.20 -0.07 0.70 0.26 0.01 -0.28 -0.10 5 1 -0.46 -0.33 0.12 0.51 0.36 -0.14 0.39 0.30 -0.11 6 1 0.51 -0.25 0.12 -0.11 0.04 -0.03 0.70 -0.35 0.18 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.03 -0.10 -0.01 -0.10 0.03 0.00 16 17 18 A A A Frequencies -- 3462.4039 3579.2526 3579.3477 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2540 8.2432 8.2436 IR Inten -- 2.5093 27.9155 27.9241 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.53 0.23 -0.07 0.67 0.32 0.01 -0.30 -0.14 2 1 0.50 -0.25 0.15 -0.08 0.02 -0.03 0.69 -0.34 0.25 3 1 -0.45 -0.33 0.15 0.51 0.36 -0.20 0.36 0.28 -0.15 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 7 0.00 0.00 -0.04 -0.03 -0.08 -0.01 -0.08 0.03 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56483 103.13247 103.13249 X 0.00802 0.00000 0.99997 Y -0.08900 0.99603 0.00071 Z 0.99600 0.08900 -0.00799 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46849 17.49925 17.49925 Zero-point vibrational energy 183941.6 (Joules/Mol) 43.96309 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.32 909.51 918.78 920.12 1538.20 (Kelvin) 1538.74 1721.22 1731.85 1732.13 1912.21 2411.44 2411.92 3554.25 3640.47 3640.71 4981.62 5149.74 5149.88 Zero-point correction= 0.070060 (Hartree/Particle) Thermal correction to Energy= 0.073900 Thermal correction to Enthalpy= 0.074844 Thermal correction to Gibbs Free Energy= 0.046564 Sum of electronic and zero-point Energies= -83.154629 Sum of electronic and thermal Energies= -83.150789 Sum of electronic and thermal Enthalpies= -83.149844 Sum of electronic and thermal Free Energies= -83.178125 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.373 12.007 59.521 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.595 6.046 3.092 Vibration 1 0.672 1.735 1.619 Q Log10(Q) Ln(Q) Total Bot 0.382182D-21 -21.417730 -49.316145 Total V=0 0.641799D+11 10.807399 24.884955 Vib (Bot) 0.970796D-32 -32.012872 -73.712361 Vib (Bot) 1 0.726711D+00 -0.138638 -0.319226 Vib (V=0) 0.163026D+01 0.212257 0.488739 Vib (V=0) 1 0.138211D+01 0.140541 0.323608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000041935 -0.000106979 -0.000003012 2 1 0.000057889 0.000046838 0.000087630 3 1 0.000049776 0.000050759 -0.000089307 4 1 -0.000032570 0.000113555 0.000002537 5 1 -0.000035016 -0.000056444 0.000097825 6 1 -0.000042070 -0.000050918 -0.000099236 7 7 -0.000047861 0.000004908 0.000006246 8 5 0.000007916 -0.000001719 -0.000002684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113555 RMS 0.000059177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00271 0.01755 0.01761 0.04247 0.05834 Eigenvalues --- 0.05834 0.08906 0.08911 0.12354 0.14020 Eigenvalues --- 0.14028 0.19800 0.30415 0.50808 0.50811 Eigenvalues --- 0.61156 0.94694 0.94697 Angle between quadratic step and forces= 45.12 degrees. Linear search not attempted -- first point. TrRot= -0.000008 0.000012 0.000007 -0.000002 0.000003 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07266 0.00004 0.00000 0.00032 0.00032 -2.07233 Y1 1.79667 -0.00011 0.00000 -0.00020 -0.00018 1.79649 Z1 -0.00239 0.00000 0.00000 0.00007 0.00008 -0.00231 X2 -2.07264 0.00006 0.00000 0.00076 0.00074 -2.07189 Y2 -0.90041 0.00005 0.00000 0.00013 0.00015 -0.90026 Z2 -1.55477 0.00009 0.00000 0.00012 0.00013 -1.55464 X3 -2.07264 0.00005 0.00000 0.00055 0.00055 -2.07210 Y3 -0.89627 0.00005 0.00000 0.00001 0.00003 -0.89624 Z3 1.55716 -0.00009 0.00000 -0.00020 -0.00018 1.55698 X4 2.34656 -0.00003 0.00000 -0.00056 -0.00057 2.34599 Y4 -2.21284 0.00011 0.00000 0.00047 0.00047 -2.21237 Z4 0.00296 0.00000 0.00000 0.00002 0.00002 0.00298 X5 2.34657 -0.00004 0.00000 -0.00043 -0.00044 2.34614 Y5 1.10386 -0.00006 0.00000 -0.00034 -0.00033 1.10352 Z5 -1.91785 0.00010 0.00000 0.00040 0.00040 -1.91745 X6 2.34657 -0.00004 0.00000 -0.00044 -0.00044 2.34614 Y6 1.10898 -0.00005 0.00000 -0.00022 -0.00021 1.10877 Z6 1.91489 -0.00010 0.00000 -0.00049 -0.00049 1.91440 X7 -1.38189 -0.00005 0.00000 0.00030 0.00029 -1.38161 Y7 0.00000 0.00000 0.00000 0.00006 0.00008 0.00008 Z7 0.00000 0.00001 0.00000 0.00004 0.00005 0.00005 X8 1.77030 0.00001 0.00000 -0.00045 -0.00046 1.76984 Y8 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000745 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.726628D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JHL416|17 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Title Card Required||0,1|H,-1.096802,0.950757,-0.001265|H,-1.096793,- 0.476477,-0.822748|H,-1.096795,-0.474285,0.824013|H,1.241745,-1.170986 ,0.001566|H,1.241752,0.584135,-1.014884|H,1.241753,0.586846,1.013318|N ,-0.731267,0.000001,0.|B,0.936801,0.000001,0.||Version=EM64W-G09RevD.0 1|State=1-A|HF=-83.2246883|RMSD=5.283e-009|RMSF=5.918e-005|ZeroPoint=0 .0700596|Thermal=0.0738997|Dipole=-2.1894873,0.0000047,-0.0000021|Dipo leDeriv=0.1660123,0.0606328,-0.0000894,0.0372025,0.1719117,0.0000358,- 0.0000562,0.0000424,0.2038132,0.1660584,-0.0303538,-0.0523962,-0.01866 04,0.1957896,-0.0138361,-0.0322185,-0.0138371,0.1799299,0.1660344,-0.0 302143,0.0524961,-0.0185698,0.1958712,0.0137966,0.0322694,0.0137908,0. 1798477,-0.1964483,-0.0138396,0.0000722,0.0880185,-0.4051221,0.0004036 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0.00000945,0.00001133,0.39524797||-0.00004193,0.00010698,0.00000301,-0 .00005789,-0.00004684,-0.00008763,-0.00004978,-0.00005076,0.00008931,0 .00003257,-0.00011355,-0.00000254,0.00003502,0.00005644,-0.00009783,0. 00004207,0.00005092,0.00009924,0.00004786,-0.00000491,-0.00000625,-0.0 0000792,0.00000172,0.00000268|||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 14:32:19 2018.