Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8020. 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 08-May-2018 ****************************************** %chk=H:\3rdYearLab\Inorganic Comp\AS_NH3BH3_opt.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 B 0.06873 0.7894 0. H 1.11279 1.37901 0. H -0.94753 1.43975 0. N 0.06873 -0.68087 0. H -0.49499 -0.99983 0.79409 H -0.49499 -0.99983 -0.79409 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 5 0 0.068727 0.789403 0.000000 2 1 0 1.112790 1.379013 0.000000 3 1 0 -0.947529 1.439751 0.000000 4 7 0 0.068727 -0.680873 0.000000 5 1 0 -0.494990 -0.999832 0.794085 6 1 0 -0.494990 -0.999832 -0.794085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.199044 0.000000 3 H 1.206536 2.061214 0.000000 4 N 1.470276 2.309372 2.351557 0.000000 5 H 2.037084 2.978998 2.605173 1.024735 0.000000 6 H 2.037084 2.978998 2.605173 1.024735 1.588170 6 6 H 0.000000 Stoichiometry BH4N Framework group CS[SG(BH2N),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.068727 0.789403 0.000000 2 1 0 1.112790 1.379013 0.000000 3 1 0 -0.947529 1.439751 0.000000 4 7 0 0.068727 -0.680873 0.000000 5 1 0 -0.494990 -0.999832 0.794085 6 1 0 -0.494990 -0.999832 -0.794085 --------------------------------------------------------------------- Rotational constants (GHZ): 128.4407241 24.3934721 22.8569668 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3547726722 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 50 RedAO= T EigKep= 1.98D-02 NBF= 35 15 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 35 15 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. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1712558. 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) = -81.9967590134 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 50 NOA= 8 NOB= 8 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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 symmetry-blocked form, NReq=1686024. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.87D-15 5.56D-09 XBig12= 1.33D+01 1.97D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.87D-15 5.56D-09 XBig12= 5.21D-01 2.43D-01. 18 vectors produced by pass 2 Test12= 1.87D-15 5.56D-09 XBig12= 3.89D-03 1.70D-02. 18 vectors produced by pass 3 Test12= 1.87D-15 5.56D-09 XBig12= 4.59D-06 7.21D-04. 18 vectors produced by pass 4 Test12= 1.87D-15 5.56D-09 XBig12= 3.77D-09 1.63D-05. 4 vectors produced by pass 5 Test12= 1.87D-15 5.56D-09 XBig12= 1.60D-12 3.80D-07. 1 vectors produced by pass 6 Test12= 1.87D-15 5.56D-09 XBig12= 6.57D-16 7.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 95 with 18 vectors. Isotropic polarizability for W= 0.000000 19.71 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.30728 -6.77749 -0.85457 -0.50201 -0.46712 Alpha occ. eigenvalues -- -0.39790 -0.35356 -0.23931 Alpha virt. eigenvalues -- -0.04522 0.07937 0.14790 0.17814 0.21930 Alpha virt. eigenvalues -- 0.24942 0.42198 0.45682 0.45708 0.52622 Alpha virt. eigenvalues -- 0.72003 0.72580 0.85850 0.89104 0.89926 Alpha virt. eigenvalues -- 0.91067 0.92915 1.15817 1.23716 1.23808 Alpha virt. eigenvalues -- 1.47470 1.60547 1.63599 1.77289 1.78086 Alpha virt. eigenvalues -- 1.93705 2.21556 2.25417 2.30464 2.35669 Alpha virt. eigenvalues -- 2.42637 2.45621 2.61617 2.68584 2.70731 Alpha virt. eigenvalues -- 2.88406 3.09800 3.22488 3.29433 3.43353 Alpha virt. eigenvalues -- 3.54561 4.01553 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30728 -6.77749 -0.85457 -0.50201 -0.46712 1 1 B 1S -0.00001 0.99274 -0.06444 -0.18216 0.00000 2 2S 0.00025 0.05451 0.09435 0.30861 0.00000 3 2PX 0.00004 -0.00021 -0.00919 0.02910 0.00000 4 2PY -0.00032 -0.00112 -0.10520 -0.00961 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.09215 6 3S -0.00031 -0.01494 0.02445 0.25962 0.00000 7 3PX -0.00070 -0.00006 -0.00393 -0.01814 0.00000 8 3PY 0.00028 -0.00095 0.01179 0.00821 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.03564 10 4XX -0.00006 -0.00959 -0.01055 0.00381 0.00000 11 4YY 0.00010 -0.00896 0.02392 0.00764 0.00000 12 4ZZ -0.00007 -0.01000 -0.00745 -0.01335 0.00000 13 4XY -0.00004 0.00014 0.00334 -0.00328 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00325 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02005 16 2 H 1S 0.00003 -0.00072 0.01366 0.15358 0.00000 17 2S 0.00036 0.00296 0.00420 0.11466 0.00000 18 3PX -0.00001 -0.00024 -0.00153 -0.00889 0.00000 19 3PY 0.00000 -0.00012 -0.00247 -0.00502 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00131 21 3 H 1S -0.00001 -0.00073 0.01621 0.13497 0.00000 22 2S -0.00044 0.00293 0.00051 0.07989 0.00000 23 3PX -0.00002 0.00023 0.00191 0.00729 0.00000 24 3PY 0.00004 -0.00011 -0.00247 -0.00428 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00115 26 4 N 1S 0.99271 -0.00011 -0.19827 0.01524 0.00000 27 2S 0.03471 0.00037 0.40911 -0.03338 0.00000 28 2PX -0.00135 -0.00006 -0.10143 0.13052 0.00000 29 2PY 0.00015 -0.00008 0.02378 0.28211 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.46740 31 3S 0.00381 -0.00301 0.40343 -0.05033 0.00000 32 3PX 0.00054 0.00138 -0.04055 0.06868 0.00000 33 3PY -0.00014 -0.00072 0.01233 0.12884 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.22727 35 4XX -0.00811 0.00010 -0.00899 -0.00786 0.00000 36 4YY -0.00827 0.00029 -0.00649 0.01710 0.00000 37 4ZZ -0.00800 -0.00005 -0.00567 -0.00383 0.00000 38 4XY 0.00010 -0.00010 0.00227 -0.01026 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03064 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00056 41 5 H 1S 0.00016 0.00049 0.15132 -0.10641 0.23754 42 2S -0.00039 0.00156 0.02604 -0.06470 0.17408 43 3PX -0.00012 0.00002 0.00839 -0.00166 0.00948 44 3PY -0.00009 0.00028 0.00732 0.00534 0.00740 45 3PZ 0.00019 -0.00017 -0.01581 0.00786 -0.00142 46 6 H 1S 0.00016 0.00049 0.15132 -0.10641 -0.23754 47 2S -0.00039 0.00156 0.02604 -0.06470 -0.17408 48 3PX -0.00012 0.00002 0.00839 -0.00166 -0.00948 49 3PY -0.00009 0.00028 0.00732 0.00534 -0.00740 50 3PZ -0.00019 0.00017 0.01581 -0.00786 -0.00142 6 7 8 9 10 O O O V V Eigenvalues -- -0.39790 -0.35356 -0.23931 -0.04522 0.07937 1 1 B 1S -0.04138 0.00037 0.01797 0.00000 0.02158 2 2S 0.06222 0.00203 -0.02857 0.00000 0.04522 3 2PX -0.17034 0.33882 -0.15413 0.00000 -0.05204 4 2PY 0.31602 0.20003 0.08259 0.00000 0.09847 5 2PZ 0.00000 0.00000 0.00000 0.50118 0.00000 6 3S 0.06099 0.00269 -0.00623 0.00000 -0.47334 7 3PX -0.05173 0.13981 0.07669 0.00000 0.01395 8 3PY 0.07050 0.05982 0.00718 0.00000 0.41717 9 3PZ 0.00000 0.00000 0.00000 0.64254 0.00000 10 4XX 0.02391 0.01422 0.00405 0.00000 -0.00112 11 4YY -0.02209 -0.01266 0.00173 0.00000 0.00977 12 4ZZ 0.00206 0.00305 0.00085 0.00000 -0.01218 13 4XY -0.00048 0.01337 -0.03694 0.00000 0.00377 14 4XZ 0.00000 0.00000 0.00000 -0.00023 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00272 0.00000 16 2 H 1S 0.04850 0.25264 -0.12738 0.00000 0.03879 17 2S 0.05679 0.23431 -0.24872 0.00000 0.09036 18 3PX -0.00352 -0.00686 0.00202 0.00000 -0.00258 19 3PY 0.00287 -0.00370 0.00321 0.00000 0.00516 20 3PZ 0.00000 0.00000 0.00000 0.01453 0.00000 21 3 H 1S 0.22115 -0.11468 0.15810 0.00000 0.03235 22 2S 0.21641 -0.10156 0.29932 0.00000 -0.01523 23 3PX 0.00817 -0.00091 0.00195 0.00000 0.00378 24 3PY -0.00364 0.00563 -0.00137 0.00000 0.00338 25 3PZ 0.00000 0.00000 0.00000 0.01440 0.00000 26 4 N 1S 0.04688 -0.01338 -0.06173 0.00000 -0.12524 27 2S -0.10596 0.02555 0.13157 0.00000 0.15149 28 2PX -0.22815 0.11428 0.45791 0.00000 -0.20577 29 2PY -0.26018 -0.26602 -0.21611 0.00000 -0.06435 30 2PZ 0.00000 0.00000 0.00000 -0.07920 0.00000 31 3S -0.15462 0.06739 0.28335 0.00000 1.82821 32 3PX -0.13084 0.07371 0.35009 0.00000 -0.49728 33 3PY -0.10557 -0.15396 -0.18749 0.00000 -0.04711 34 3PZ 0.00000 0.00000 0.00000 -0.07634 0.00000 35 4XX 0.01588 -0.00422 -0.02598 0.00000 -0.03253 36 4YY -0.00878 -0.00609 -0.00016 0.00000 -0.03785 37 4ZZ 0.00237 0.00536 0.00398 0.00000 -0.04414 38 4XY 0.00413 0.01977 0.00937 0.00000 0.00018 39 4XZ 0.00000 0.00000 0.00000 0.01521 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.02694 0.00000 41 5 H 1S 0.09191 0.03292 -0.06691 -0.09947 -0.06551 42 2S 0.09251 0.04144 -0.06160 -0.19215 -1.01580 43 3PX -0.00370 0.00485 0.01266 -0.00003 0.00563 44 3PY -0.00522 -0.00901 -0.00801 0.00574 0.00036 45 3PZ -0.00581 -0.00116 0.00458 -0.00005 -0.00920 46 6 H 1S 0.09191 0.03292 -0.06691 0.09947 -0.06551 47 2S 0.09251 0.04144 -0.06160 0.19215 -1.01580 48 3PX -0.00370 0.00485 0.01266 0.00003 0.00563 49 3PY -0.00522 -0.00901 -0.00801 -0.00574 0.00036 50 3PZ 0.00581 0.00116 -0.00458 -0.00005 0.00920 11 12 13 14 15 V V V V V Eigenvalues -- 0.14790 0.17814 0.21930 0.24942 0.42198 1 1 B 1S 0.00000 -0.13205 0.07631 -0.05202 0.00296 2 2S 0.00000 0.17827 -0.04568 0.08353 -0.16840 3 2PX 0.00000 -0.02448 0.32245 0.42945 -0.87926 4 2PY 0.00000 0.23613 0.02301 -0.01996 -0.14368 5 2PZ -0.06375 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.10975 -1.30308 0.83830 0.31932 7 3PX 0.00000 0.05194 0.92574 1.63353 2.10810 8 3PY 0.00000 1.06750 1.50635 -1.03805 0.16104 9 3PZ 0.23707 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00937 -0.03338 0.02234 -0.02342 11 4YY 0.00000 0.01379 0.00601 -0.00114 0.00556 12 4ZZ 0.00000 0.02883 -0.01400 0.01231 0.00370 13 4XY 0.00000 0.00085 -0.01344 -0.01256 -0.02667 14 4XZ -0.01375 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.01569 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.09694 -0.03847 -0.02061 -0.24230 17 2S 0.00000 -1.59361 -0.92881 -1.55052 -0.75255 18 3PX 0.00000 -0.00978 -0.00626 0.00179 0.03610 19 3PY 0.00000 0.00722 0.00443 -0.02256 0.01097 20 3PZ -0.00062 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.08767 0.01972 0.05467 0.15642 22 2S 0.00000 -1.59564 0.89518 1.51635 0.64658 23 3PX 0.00000 0.01233 0.00380 -0.00383 0.03047 24 3PY 0.00000 0.00580 0.02283 0.00359 -0.00594 25 3PZ 0.00498 0.00000 0.00000 0.00000 0.00000 26 4 N 1S 0.00000 0.00504 -0.02881 0.03367 0.02146 27 2S 0.00000 -0.02287 0.01292 -0.03944 -0.09239 28 2PX 0.00000 0.00553 0.01781 -0.22109 -0.16092 29 2PY 0.00000 -0.04097 0.29369 -0.13196 0.09591 30 2PZ -0.41283 0.00000 0.00000 0.00000 0.00000 31 3S 0.00000 0.10274 0.66318 -0.50635 -0.14769 32 3PX 0.00000 0.02170 0.08326 -0.57071 -0.23797 33 3PY 0.00000 -0.01606 0.88890 -0.55284 -0.06975 34 3PZ -1.00334 0.00000 0.00000 0.00000 0.00000 35 4XX 0.00000 -0.01184 -0.02002 0.02743 -0.00797 36 4YY 0.00000 0.00207 -0.00364 -0.00182 -0.01358 37 4ZZ 0.00000 0.00650 -0.00985 0.01395 -0.00411 38 4XY 0.00000 0.00117 0.01010 0.02997 -0.00509 39 4XZ 0.00957 0.00000 0.00000 0.00000 0.00000 40 4YZ -0.01276 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.09138 0.00498 0.05044 0.02484 0.02236 42 2S 1.34259 0.05166 0.66403 -0.45105 0.15230 43 3PX -0.00522 0.00262 0.00053 -0.00405 0.00373 44 3PY -0.00007 -0.00118 -0.00212 -0.00543 -0.00706 45 3PZ -0.00046 0.00291 -0.00242 0.00099 0.00154 46 6 H 1S -0.09138 0.00498 0.05044 0.02484 0.02236 47 2S -1.34259 0.05166 0.66403 -0.45105 0.15230 48 3PX 0.00522 0.00262 0.00053 -0.00405 0.00373 49 3PY 0.00007 -0.00118 -0.00212 -0.00543 -0.00706 50 3PZ -0.00046 -0.00291 0.00242 -0.00099 -0.00154 16 17 18 19 20 V V V V V Eigenvalues -- 0.45682 0.45708 0.52622 0.72003 0.72580 1 1 B 1S 0.00000 -0.05361 0.00112 -0.04637 0.00000 2 2S 0.00000 -0.81069 -1.41107 0.16708 0.00000 3 2PX 0.00000 0.14905 0.04294 -0.00788 0.00000 4 2PY 0.00000 -0.83896 0.74081 -0.09419 0.00000 5 2PZ -1.16904 0.00000 0.00000 0.00000 -0.10363 6 3S 0.00000 2.03856 1.73338 -0.89392 0.00000 7 3PX 0.00000 -0.25842 -0.22761 0.24229 0.00000 8 3PY 0.00000 0.80588 -0.52365 0.46893 0.00000 9 3PZ 1.22584 0.00000 0.00000 0.00000 -0.30091 10 4XX 0.00000 -0.08235 -0.13259 0.06225 0.00000 11 4YY 0.00000 -0.10720 -0.03703 -0.21999 0.00000 12 4ZZ 0.00000 0.05550 -0.01363 0.07373 0.00000 13 4XY 0.00000 0.02598 0.00224 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0.02141 0.00423 0.03304 0.00253 48 3PX 0.00186 0.00137 0.00031 0.00058 0.00002 49 3PY 0.00008 0.00030 0.00175 0.00026 0.00001 50 3PZ 0.00153 0.00094 0.00012 -0.00003 0.00007 36 37 38 39 40 36 4YY 0.00103 37 4ZZ -0.00001 0.00032 38 4XY 0.00000 0.00000 0.00121 39 4XZ 0.00000 0.00000 0.00000 0.00188 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00134 -0.00023 0.00040 0.00393 -0.00004 42 2S -0.00178 0.00025 0.00006 0.00060 -0.00001 43 3PX -0.00002 0.00002 0.00000 0.00001 0.00000 44 3PY -0.00002 -0.00005 0.00008 0.00007 0.00000 45 3PZ -0.00010 -0.00001 0.00004 0.00002 0.00000 46 6 H 1S -0.00134 -0.00023 0.00040 0.00393 -0.00004 47 2S -0.00178 0.00025 0.00006 0.00060 -0.00001 48 3PX -0.00002 0.00002 0.00000 0.00001 0.00000 49 3PY -0.00002 -0.00005 0.00008 0.00007 0.00000 50 3PZ -0.00010 -0.00001 0.00004 0.00002 0.00000 41 42 43 44 45 41 5 H 1S 0.20931 42 2S 0.08711 0.09848 43 3PX 0.00000 0.00000 0.00072 44 3PY 0.00000 0.00000 0.00000 0.00062 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00074 46 6 H 1S -0.00065 -0.00667 0.00000 0.00000 0.00036 47 2S -0.00667 -0.01100 0.00000 0.00000 0.00038 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00036 0.00038 0.00000 0.00000 0.00005 46 47 48 49 50 46 6 H 1S 0.20931 47 2S 0.08711 0.09848 48 3PX 0.00000 0.00000 0.00072 49 3PY 0.00000 0.00000 0.00000 0.00062 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00074 Gross orbital populations: 1 1 1 B 1S 1.99166 2 2S 0.57951 3 2PX 0.67022 4 2PY 0.62739 5 2PZ 0.04715 6 3S 0.42449 7 3PX 0.21966 8 3PY 0.07971 9 3PZ 0.02840 10 4XX 0.01194 11 4YY 0.02610 12 4ZZ -0.01773 13 4XY 0.02821 14 4XZ 0.00011 15 4YZ 0.00711 16 2 H 1S 0.52897 17 2S 0.53088 18 3PX 0.00409 19 3PY 0.00178 20 3PZ 0.00006 21 3 H 1S 0.52709 22 2S 0.54612 23 3PX 0.00369 24 3PY 0.00211 25 3PZ 0.00005 26 4 N 1S 1.99191 27 2S 0.78821 28 2PX 0.92424 29 2PY 0.84814 30 2PZ 0.72728 31 3S 0.87736 32 3PX 0.63222 33 3PY 0.44721 34 3PZ 0.39579 35 4XX -0.02207 36 4YY -0.00492 37 4ZZ -0.00666 38 4XY 0.00462 39 4XZ 0.01115 40 4YZ -0.00007 41 5 H 1S 0.50789 42 2S 0.22389 43 3PX 0.00919 44 3PY 0.00744 45 3PZ 0.00999 46 6 H 1S 0.50789 47 2S 0.22389 48 3PX 0.00919 49 3PY 0.00744 50 3PZ 0.00999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.587042 0.386711 0.364753 0.442887 -0.028735 -0.028735 2 H 0.386711 0.772177 -0.059483 -0.042030 0.004205 0.004205 3 H 0.364753 -0.059483 0.827424 -0.047370 -0.003126 -0.003126 4 N 0.442887 -0.042030 -0.047370 6.610098 0.325417 0.325417 5 H -0.028735 0.004205 -0.003126 0.325417 0.484102 -0.023463 6 H -0.028735 0.004205 -0.003126 0.325417 -0.023463 0.484102 Mulliken charges: 1 1 B 0.276077 2 H -0.065786 3 H -0.079072 4 N -0.614419 5 H 0.241600 6 H 0.241600 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.131219 4 N -0.131219 APT charges: 1 1 B 0.820823 2 H -0.218464 3 H -0.253600 4 N -0.671288 5 H 0.161264 6 H 0.161264 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.348759 4 N -0.348759 Electronic spatial extent (au): = 89.2576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5776 Y= -0.4235 Z= 0.0000 Tot= 1.6335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3117 YY= -15.2677 ZZ= -11.2849 XY= 2.1615 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3570 YY= -1.3129 ZZ= 2.6699 XY= 2.1615 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7253 YYY= -8.8300 ZZZ= 0.0000 XYY= -2.3863 XXY= -3.0585 XXZ= 0.0000 XZZ= -1.1352 YZZ= -2.5771 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.5542 YYYY= -87.0113 ZZZZ= -14.6653 XXXY= -1.0477 XXXZ= 0.0000 YYYX= 0.6012 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -20.3760 XXZZ= -7.5318 YYZZ= -14.3847 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4845 N-N= 3.135477267221D+01 E-N=-2.528587000921D+02 KE= 8.121443702810D+01 Symmetry A' KE= 7.868659109755D+01 Symmetry A" KE= 2.527845930556D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.307276 21.959265 2 O -6.777491 10.798517 3 O -0.854572 1.820270 4 O -0.502008 1.190863 5 O -0.467116 1.263923 6 O -0.397904 1.115914 7 O -0.353564 0.949950 8 O -0.239314 1.508516 9 V -0.045219 0.758725 10 V 0.079373 1.058102 11 V 0.147903 1.049038 12 V 0.178144 0.851376 13 V 0.219300 1.035206 14 V 0.249421 1.037040 15 V 0.421977 1.276524 16 V 0.456818 1.606263 17 V 0.457085 1.527868 18 V 0.526221 1.629230 19 V 0.720030 2.481971 20 V 0.725804 1.735519 21 V 0.858498 2.866780 22 V 0.891042 2.239292 23 V 0.899263 2.795946 24 V 0.910671 2.187100 25 V 0.929146 2.374237 26 V 1.158170 2.054647 27 V 1.237159 2.130474 28 V 1.238076 2.207621 29 V 1.474698 2.622861 30 V 1.605469 2.630339 31 V 1.635985 2.971584 32 V 1.772886 2.718888 33 V 1.780859 2.792513 34 V 1.937047 2.975730 35 V 2.215556 3.157133 36 V 2.254173 3.179530 37 V 2.304642 3.207258 38 V 2.356691 3.280280 39 V 2.426370 3.335557 40 V 2.456209 3.789408 41 V 2.616175 3.576628 42 V 2.685838 3.720234 43 V 2.707310 3.811119 44 V 2.884061 3.913425 45 V 3.098004 4.629308 46 V 3.224876 5.469266 47 V 3.294326 4.884268 48 V 3.433535 5.299433 49 V 3.545606 7.384929 50 V 4.015531 9.165405 Total kinetic energy from orbitals= 8.121443702810D+01 Exact polarizability: 19.710 1.506 23.814 0.000 0.000 15.613 Approx polarizability: 24.376 1.476 28.976 0.000 0.000 21.256 ******************************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: 7784 in NPA, 10201 in NBO ( 805306140 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99953 -6.69513 2 B 1 S Val( 2S) 0.84708 -0.05683 3 B 1 S Ryd( 3S) 0.00084 0.87990 4 B 1 S Ryd( 4S) 0.00004 3.07997 5 B 1 px Val( 2p) 0.85029 0.14043 6 B 1 px Ryd( 3p) 0.00264 0.44294 7 B 1 py Val( 2p) 0.59308 0.14934 8 B 1 py Ryd( 3p) 0.00213 0.40985 9 B 1 pz Val( 2p) 0.05876 -0.01551 10 B 1 pz Ryd( 3p) 0.00002 0.41770 11 B 1 dxy Ryd( 3d) 0.00210 2.08981 12 B 1 dxz Ryd( 3d) 0.00004 1.39673 13 B 1 dyz Ryd( 3d) 0.00075 1.54231 14 B 1 dx2y2 Ryd( 3d) 0.00168 1.91071 15 B 1 dz2 Ryd( 3d) 0.00055 1.71570 16 H 2 S Val( 1S) 1.10840 -0.02158 17 H 2 S Ryd( 2S) 0.00098 0.74604 18 H 2 px Ryd( 2p) 0.00039 2.75267 19 H 2 py Ryd( 2p) 0.00011 2.47266 20 H 2 pz Ryd( 2p) 0.00000 2.20324 21 H 3 S Val( 1S) 1.12395 -0.03657 22 H 3 S Ryd( 2S) 0.00085 0.74676 23 H 3 px Ryd( 2p) 0.00034 2.70889 24 H 3 py Ryd( 2p) 0.00014 2.49396 25 H 3 pz Ryd( 2p) 0.00000 2.19462 26 N 4 S Cor( 1S) 1.99968 -14.14927 27 N 4 S Val( 2S) 1.51619 -0.61755 28 N 4 S Ryd( 3S) 0.00016 1.27760 29 N 4 S Ryd( 4S) 0.00000 3.83878 30 N 4 px Val( 2p) 1.74056 -0.21507 31 N 4 px Ryd( 3p) 0.00443 0.89320 32 N 4 py Val( 2p) 1.57454 -0.23527 33 N 4 py Ryd( 3p) 0.00239 0.81886 34 N 4 pz Val( 2p) 1.37314 -0.18674 35 N 4 pz Ryd( 3p) 0.00114 0.83150 36 N 4 dxy Ryd( 3d) 0.00136 2.13184 37 N 4 dxz Ryd( 3d) 0.00169 2.54075 38 N 4 dyz Ryd( 3d) 0.00004 2.16238 39 N 4 dx2y2 Ryd( 3d) 0.00149 2.30572 40 N 4 dz2 Ryd( 3d) 0.00051 2.23178 41 H 5 S Val( 1S) 0.59143 0.11611 42 H 5 S Ryd( 2S) 0.00082 0.62039 43 H 5 px Ryd( 2p) 0.00069 2.51538 44 H 5 py Ryd( 2p) 0.00057 2.38190 45 H 5 pz Ryd( 2p) 0.00048 2.76040 46 H 6 S Val( 1S) 0.59143 0.11611 47 H 6 S Ryd( 2S) 0.00082 0.62039 48 H 6 px Ryd( 2p) 0.00069 2.51538 49 H 6 py Ryd( 2p) 0.00057 2.38190 50 H 6 pz Ryd( 2p) 0.00048 2.76040 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.64047 1.99953 2.34921 0.01079 4.35953 H 2 -0.10988 0.00000 1.10840 0.00148 1.10988 H 3 -0.12528 0.00000 1.12395 0.00133 1.12528 N 4 -1.21733 1.99968 6.20444 0.01321 8.21733 H 5 0.40601 0.00000 0.59143 0.00256 0.59399 H 6 0.40601 0.00000 0.59143 0.00256 0.59399 ======================================================================= * Total * 0.00000 3.99921 11.96885 0.03193 16.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9803% of 4) Valence 11.96885 ( 99.7405% of 12) Natural Minimal Basis 15.96807 ( 99.8004% of 16) Natural Rydberg Basis 0.03193 ( 0.1996% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.85)2p( 1.50)3d( 0.01) H 2 1S( 1.11) H 3 1S( 1.12) N 4 [core]2S( 1.52)2p( 4.69)3p( 0.01)3d( 0.01) H 5 1S( 0.59) H 6 1S( 0.59) 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 15.87630 0.12370 2 5 0 1 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99921 ( 99.980% of 4) Valence Lewis 11.87708 ( 98.976% of 12) ================== ============================ Total Lewis 15.87630 ( 99.227% of 16) ----------------------------------------------------- Valence non-Lewis 0.11017 ( 0.689% of 16) Rydberg non-Lewis 0.01353 ( 0.085% of 16) ================== ============================ Total non-Lewis 0.12370 ( 0.773% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99066) BD ( 1) B 1 - H 2 ( 44.74%) 0.6689* B 1 s( 34.09%)p 1.93( 65.81%)d 0.00( 0.10%) -0.0003 0.5838 0.0058 0.0001 0.7144 -0.0116 0.3842 -0.0033 0.0000 0.0000 0.0243 0.0000 0.0000 0.0175 -0.0108 ( 55.26%) 0.7434* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0022 -0.0176 -0.0095 0.0000 2. (1.99614) BD ( 1) B 1 - H 3 ( 44.16%) 0.6645* B 1 s( 34.89%)p 1.86( 65.00%)d 0.00( 0.11%) 0.0000 0.5905 0.0127 0.0011 -0.6985 0.0142 0.4023 0.0119 0.0000 0.0000 -0.0262 0.0000 0.0000 0.0157 -0.0125 ( 55.84%) 0.7473* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0024 0.0164 -0.0112 0.0000 3. (1.99722) BD ( 1) B 1 - N 4 ( 24.97%) 0.4997* B 1 s( 31.02%)p 2.21( 68.68%)d 0.01( 0.30%) 0.0000 0.5559 -0.0343 -0.0019 -0.0082 0.0215 -0.8272 -0.0454 0.0000 0.0000 0.0033 0.0000 0.0000 -0.0499 -0.0222 ( 75.03%) 0.8662* N 4 s( 36.29%)p 1.75( 63.66%)d 0.00( 0.05%) 0.0001 0.6024 0.0043 0.0000 0.0575 0.0075 0.7958 -0.0009 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0176 -0.0030 4. (1.96711) BD ( 1) N 4 - H 5 ( 70.02%) 0.8368* N 4 s( 21.36%)p 3.68( 78.55%)d 0.00( 0.09%) -0.0001 0.4621 -0.0054 0.0001 -0.4291 0.0036 -0.3184 -0.0254 0.7064 0.0203 0.0095 -0.0248 0.0040 0.0115 0.0022 ( 29.98%) 0.5475* H 5 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0001 0.0135 0.0114 -0.0252 5. (1.96711) BD ( 1) N 4 - H 6 ( 70.02%) 0.8368* N 4 s( 21.36%)p 3.68( 78.55%)d 0.00( 0.09%) -0.0001 0.4621 -0.0054 0.0001 -0.4291 0.0036 -0.3184 -0.0254 -0.7064 -0.0203 0.0095 0.0248 -0.0040 0.0115 0.0022 ( 29.98%) 0.5475* H 6 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0001 0.0135 0.0114 0.0252 6. (1.99953) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99968) CR ( 1) N 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.05956) LP*( 1) B 1 s( 0.00%)p 1.00( 98.68%)d 0.01( 1.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9932 0.0163 0.0000 -0.0255 -0.1120 0.0000 0.0000 9. (1.95884) LP ( 1) N 4 s( 20.95%)p 3.77( 78.96%)d 0.00( 0.09%) 0.0002 0.4577 0.0031 -0.0002 0.7911 -0.0315 -0.4032 0.0134 0.0000 0.0000 0.0192 0.0000 0.0000 -0.0179 0.0157 10. (0.00338) RY*( 1) B 1 s( 3.13%)p25.33( 79.15%)d 5.67( 17.72%) 0.0000 0.0207 0.1430 -0.1018 0.0063 -0.7636 -0.0372 0.4549 0.0000 0.0000 -0.4206 0.0000 0.0000 -0.0175 -0.0025 11. (0.00137) RY*( 2) B 1 s( 5.90%)p 5.37( 31.69%)d10.58( 62.41%) 0.0000 0.0178 0.2414 -0.0195 -0.0215 -0.0396 -0.0407 0.5597 0.0000 0.0000 0.7598 0.0000 0.0000 0.1880 0.1074 12. (0.00008) RY*( 3) B 1 s( 12.97%)p 4.91( 63.66%)d 1.80( 23.37%) 13. (0.00000) RY*( 4) B 1 s( 80.03%)p 0.25( 19.87%)d 0.00( 0.10%) 14. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 6) B 1 s( 97.32%)p 0.03( 2.54%)d 0.00( 0.14%) 16. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 17. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 1.25%)d78.72( 98.75%) 18. (0.00000) RY*( 9) B 1 s( 0.54%)p 5.81( 3.12%)d99.99( 96.35%) 19. (0.00000) RY*(10) B 1 s( 0.13%)p 3.85( 0.48%)d99.99( 99.39%) 20. (0.00101) RY*( 1) H 2 s( 97.36%)p 0.03( 2.64%) 0.0010 0.9867 0.1528 0.0557 0.0000 21. (0.00001) RY*( 2) H 2 s( 2.37%)p41.17( 97.63%) 22. (0.00001) RY*( 3) H 2 s( 0.31%)p99.99( 99.69%) 23. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 24. (0.00088) RY*( 1) H 3 s( 98.20%)p 0.02( 1.80%) -0.0007 0.9910 -0.1292 -0.0356 0.0000 25. (0.00001) RY*( 2) H 3 s( 1.70%)p57.85( 98.30%) 26. (0.00000) RY*( 3) H 3 s( 0.14%)p99.99( 99.86%) 27. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 28. (0.00253) RY*( 1) N 4 s( 1.34%)p72.02( 96.37%)d 1.71( 2.29%) 0.0000 -0.0025 0.1156 0.0007 -0.0331 -0.9681 0.0092 0.1591 0.0000 0.0000 -0.1427 0.0000 0.0000 -0.0502 -0.0057 29. (0.00025) RY*( 2) N 4 s( 0.05%)p99.99( 96.49%)d62.98( 3.45%) 0.0000 0.0193 -0.0127 0.0036 -0.0269 0.1861 -0.0177 0.9640 0.0000 0.0000 -0.1712 0.0000 0.0000 -0.0661 0.0291 30. (0.00000) RY*( 3) N 4 s( 98.62%)p 0.01( 1.38%)d 0.00( 0.00%) 31. (0.00000) RY*( 4) N 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 32. (0.00000) RY*( 5) N 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 33. (0.00000) RY*( 6) N 4 s( 0.02%)p99.99( 5.06%)d99.99( 94.92%) 34. (0.00000) RY*( 7) N 4 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 35. (0.00000) RY*( 8) N 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY*( 9) N 4 s( 0.01%)p68.33( 0.73%)d99.99( 99.26%) 37. (0.00000) RY*(10) N 4 s( 0.01%)p 1.00( 0.11%)d99.99( 99.89%) 38. (0.00093) RY*( 1) H 5 s( 76.91%)p 0.30( 23.09%) -0.0047 0.8770 0.4591 0.0935 0.1067 39. (0.00066) RY*( 2) H 5 s( 7.23%)p12.83( 92.77%) 0.0006 0.2689 -0.6557 0.7055 -0.0064 40. (0.00040) RY*( 3) H 5 s( 14.38%)p 5.96( 85.62%) 0.0003 0.3791 -0.4826 -0.5978 -0.5157 41. (0.00000) RY*( 4) H 5 s( 1.58%)p62.27( 98.42%) 42. (0.00093) RY*( 1) H 6 s( 76.91%)p 0.30( 23.09%) -0.0047 0.8770 0.4591 0.0935 -0.1067 43. (0.00066) RY*( 2) H 6 s( 7.23%)p12.83( 92.77%) 0.0006 0.2689 -0.6557 0.7055 0.0064 44. (0.00040) RY*( 3) H 6 s( 14.38%)p 5.96( 85.62%) 0.0003 0.3791 -0.4826 -0.5978 0.5157 45. (0.00000) RY*( 4) H 6 s( 1.58%)p62.27( 98.42%) 46. (0.01956) BD*( 1) B 1 - H 2 ( 55.26%) 0.7434* B 1 s( 34.09%)p 1.93( 65.81%)d 0.00( 0.10%) -0.0003 0.5838 0.0058 0.0001 0.7144 -0.0116 0.3842 -0.0033 0.0000 0.0000 0.0243 0.0000 0.0000 0.0175 -0.0108 ( 44.74%) -0.6689* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0022 -0.0176 -0.0095 0.0000 47. (0.02214) BD*( 1) B 1 - H 3 ( 55.84%) 0.7473* B 1 s( 34.89%)p 1.86( 65.00%)d 0.00( 0.11%) 0.0000 0.5905 0.0127 0.0011 -0.6985 0.0142 0.4023 0.0119 0.0000 0.0000 -0.0262 0.0000 0.0000 0.0157 -0.0125 ( 44.16%) -0.6645* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0024 0.0164 -0.0112 0.0000 48. (0.00227) BD*( 1) B 1 - N 4 ( 75.03%) 0.8662* B 1 s( 31.02%)p 2.21( 68.68%)d 0.01( 0.30%) 0.0000 0.5559 -0.0343 -0.0019 -0.0082 0.0215 -0.8272 -0.0454 0.0000 0.0000 0.0033 0.0000 0.0000 -0.0499 -0.0222 ( 24.97%) -0.4997* N 4 s( 36.29%)p 1.75( 63.66%)d 0.00( 0.05%) 0.0001 0.6024 0.0043 0.0000 0.0575 0.0075 0.7958 -0.0009 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0176 -0.0030 49. (0.00332) BD*( 1) N 4 - H 5 ( 29.98%) 0.5475* N 4 s( 21.36%)p 3.68( 78.55%)d 0.00( 0.09%) 0.0001 -0.4621 0.0054 -0.0001 0.4291 -0.0036 0.3184 0.0254 -0.7064 -0.0203 -0.0095 0.0248 -0.0040 -0.0115 -0.0022 ( 70.02%) -0.8368* H 5 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0001 -0.0135 -0.0114 0.0252 50. (0.00332) BD*( 1) N 4 - H 6 ( 29.98%) 0.5475* N 4 s( 21.36%)p 3.68( 78.55%)d 0.00( 0.09%) 0.0001 -0.4621 0.0054 -0.0001 0.4291 -0.0036 0.3184 0.0254 0.7064 0.0203 -0.0095 -0.0248 0.0040 -0.0115 -0.0022 ( 70.02%) -0.8368* H 6 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0001 -0.0135 -0.0114 -0.0252 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 ======================================================================================== 2. BD ( 1) B 1 - H 3 90.0 147.4 90.0 148.8 1.4 -- -- -- 3. BD ( 1) B 1 - N 4 90.0 270.0 -- -- -- 90.0 85.3 4.7 4. BD ( 1) N 4 - H 5 39.2 209.5 37.0 218.9 6.2 -- -- -- 5. BD ( 1) N 4 - H 6 140.8 209.5 143.0 218.9 6.2 -- -- -- 9. LP ( 1) N 4 -- -- 90.0 332.8 -- -- -- -- 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) B 1 - H 2 / 28. RY*( 1) N 4 0.93 1.29 0.031 1. BD ( 1) B 1 - H 2 / 47. BD*( 1) B 1 - H 3 0.68 0.86 0.022 1. BD ( 1) B 1 - H 2 / 49. BD*( 1) N 4 - H 5 1.14 0.86 0.028 1. BD ( 1) B 1 - H 2 / 50. BD*( 1) N 4 - H 6 1.14 0.86 0.028 2. BD ( 1) B 1 - H 3 / 28. RY*( 1) N 4 0.84 1.30 0.030 2. BD ( 1) B 1 - H 3 / 46. BD*( 1) B 1 - H 2 0.59 0.89 0.020 2. BD ( 1) B 1 - H 3 / 48. BD*( 1) B 1 - N 4 0.75 0.85 0.022 3. BD ( 1) B 1 - N 4 / 49. BD*( 1) N 4 - H 5 0.95 1.12 0.029 3. BD ( 1) B 1 - N 4 / 50. BD*( 1) N 4 - H 6 0.95 1.12 0.029 4. BD ( 1) N 4 - H 5 / 8. LP*( 1) B 1 6.97 0.61 0.059 4. BD ( 1) N 4 - H 5 / 44. RY*( 3) H 6 0.53 2.69 0.034 5. BD ( 1) N 4 - H 6 / 8. LP*( 1) B 1 6.97 0.61 0.059 5. BD ( 1) N 4 - H 6 / 40. RY*( 3) H 5 0.53 2.69 0.034 6. CR ( 1) B 1 / 29. RY*( 2) N 4 0.51 7.58 0.056 6. CR ( 1) B 1 / 49. BD*( 1) N 4 - H 5 0.59 7.14 0.058 6. CR ( 1) B 1 / 50. BD*( 1) N 4 - H 6 0.59 7.14 0.058 7. CR ( 1) N 4 / 10. RY*( 1) B 1 0.57 14.95 0.082 7. CR ( 1) N 4 / 11. RY*( 2) B 1 0.77 15.63 0.098 7. CR ( 1) N 4 / 12. RY*( 3) B 1 0.68 14.98 0.090 9. LP ( 1) N 4 / 10. RY*( 1) B 1 1.11 1.11 0.032 9. LP ( 1) N 4 / 39. RY*( 2) H 5 0.97 2.49 0.044 9. LP ( 1) N 4 / 43. RY*( 2) H 6 0.97 2.49 0.044 9. LP ( 1) N 4 / 46. BD*( 1) B 1 - H 2 5.13 0.77 0.057 9. LP ( 1) N 4 / 47. BD*( 1) B 1 - H 3 6.31 0.75 0.062 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4BN) 1. BD ( 1) B 1 - H 2 1.99066 -0.41314 49(v),50(v),28(v),47(g) 2. BD ( 1) B 1 - H 3 1.99614 -0.42035 28(v),48(g),46(g) 3. BD ( 1) B 1 - N 4 1.99722 -0.67032 49(g),50(g) 4. BD ( 1) N 4 - H 5 1.96711 -0.59917 8(v),44(v) 5. BD ( 1) N 4 - H 6 1.96711 -0.59917 8(v),40(v) 6. CR ( 1) B 1 1.99953 -6.69530 49(v),50(v),29(v) 7. CR ( 1) N 4 1.99968 -14.14907 11(v),12(v),10(v) 8. LP*( 1) B 1 0.05956 0.00935 9. LP ( 1) N 4 1.95884 -0.30807 47(v),46(v),10(v),39(v) 43(v) 10. RY*( 1) B 1 0.00338 0.79786 11. RY*( 2) B 1 0.00137 1.47704 12. RY*( 3) B 1 0.00008 0.83248 13. RY*( 4) B 1 0.00000 0.79274 14. RY*( 5) B 1 0.00000 0.41366 15. RY*( 6) B 1 0.00000 3.04653 16. RY*( 7) B 1 0.00000 1.39603 17. RY*( 8) B 1 0.00000 1.52219 18. RY*( 9) B 1 0.00000 1.83563 19. RY*( 10) B 1 0.00000 1.70629 20. RY*( 1) H 2 0.00101 0.77936 21. RY*( 2) H 2 0.00001 2.72237 22. RY*( 3) H 2 0.00001 2.46626 23. RY*( 4) H 2 0.00000 2.20324 24. RY*( 1) H 3 0.00088 0.76581 25. RY*( 2) H 3 0.00001 2.68926 26. RY*( 3) H 3 0.00000 2.49117 27. RY*( 4) H 3 0.00000 2.19462 28. RY*( 1) N 4 0.00253 0.88018 29. RY*( 2) N 4 0.00025 0.88714 30. RY*( 3) N 4 0.00000 1.29153 31. RY*( 4) N 4 0.00000 3.83822 32. RY*( 5) N 4 0.00000 0.83003 33. RY*( 6) N 4 0.00000 2.07523 34. RY*( 7) N 4 0.00000 2.53494 35. RY*( 8) N 4 0.00000 2.16292 36. RY*( 9) N 4 0.00000 2.29688 37. RY*( 10) N 4 0.00000 2.22864 38. RY*( 1) H 5 0.00093 1.07077 39. RY*( 2) H 5 0.00066 2.18452 40. RY*( 3) H 5 0.00040 2.09489 41. RY*( 4) H 5 0.00000 2.91893 42. RY*( 1) H 6 0.00093 1.07077 43. RY*( 2) H 6 0.00066 2.18452 44. RY*( 3) H 6 0.00040 2.09489 45. RY*( 4) H 6 0.00000 2.91893 46. BD*( 1) B 1 - H 2 0.01956 0.46491 47. BD*( 1) B 1 - H 3 0.02214 0.44559 48. BD*( 1) B 1 - N 4 0.00227 0.42768 49. BD*( 1) N 4 - H 5 0.00332 0.44804 50. BD*( 1) N 4 - H 6 0.00332 0.44804 ------------------------------- Total Lewis 15.87630 ( 99.2268%) Valence non-Lewis 0.11017 ( 0.6886%) Rydberg non-Lewis 0.01353 ( 0.0846%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -827.7026 -33.9155 -19.3032 -3.1252 0.0001 0.0010 Low frequencies --- 0.0011 716.1684 743.0239 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.2455648 9.5909797 3.4552524 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 -- -827.7012 716.1669 743.0239 Red. masses -- 1.0260 1.0538 1.0886 Frc consts -- 0.4142 0.3184 0.3541 IR Inten -- 42.4320 7.9517 117.6972 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.03 0.00 2 1 0.00 0.00 0.47 0.00 0.00 0.38 0.12 -0.20 0.00 3 1 0.00 0.00 -0.49 0.00 0.00 0.28 0.17 0.33 0.00 4 7 0.00 0.00 -0.04 0.00 0.00 -0.06 -0.06 0.04 0.00 5 1 0.45 -0.09 0.24 -0.05 0.60 0.17 0.40 -0.48 0.08 6 1 -0.45 0.09 0.24 0.05 -0.60 0.17 0.40 -0.48 -0.08 4 5 6 A' A' A" Frequencies -- 1014.4465 1078.2534 1172.4492 Red. masses -- 1.4287 3.4086 1.4443 Frc consts -- 0.8663 2.3349 1.1698 IR Inten -- 72.3101 72.7438 69.6366 Atom AN X Y Z X Y Z X Y Z 1 5 0.15 -0.02 0.00 0.03 0.33 0.00 0.00 0.00 0.19 2 1 -0.21 0.64 0.00 -0.16 0.67 0.00 0.00 0.00 -0.61 3 1 -0.22 -0.58 0.00 0.10 0.44 0.00 0.00 0.00 -0.62 4 7 -0.11 0.04 0.00 0.00 -0.32 0.00 0.00 0.00 -0.07 5 1 0.17 -0.16 0.08 -0.14 -0.18 -0.03 -0.04 0.31 0.05 6 1 0.17 -0.16 -0.08 -0.14 -0.18 0.03 0.04 -0.31 0.05 7 8 9 A' A' A' Frequencies -- 1321.0098 1572.5124 2535.2772 Red. masses -- 1.2582 1.0866 1.0587 Frc consts -- 1.2937 1.5830 4.0094 IR Inten -- 93.4422 55.3920 160.8368 Atom AN X Y Z X Y Z X Y Z 1 5 -0.01 -0.15 0.00 0.02 -0.01 0.00 -0.04 0.06 0.00 2 1 -0.39 0.54 0.00 -0.03 0.07 0.00 -0.35 -0.18 0.00 3 1 0.43 0.58 0.00 0.03 -0.02 0.00 0.78 -0.48 0.00 4 7 0.01 0.03 0.00 0.04 0.07 0.00 0.00 0.00 0.00 5 1 0.02 0.09 0.03 -0.37 -0.41 -0.44 0.01 0.00 0.01 6 1 0.02 0.09 -0.03 -0.37 -0.41 0.44 0.01 0.00 -0.01 10 11 12 A' A' A" Frequencies -- 2623.5422 3428.9196 3485.2201 Red. masses -- 1.1171 1.0532 1.0825 Frc consts -- 4.5302 7.2958 7.7468 IR Inten -- 201.4958 8.6012 3.6013 Atom AN X Y Z X Y Z X Y Z 1 5 -0.10 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.81 0.45 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.31 -0.20 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.05 0.03 0.00 0.00 0.00 0.08 5 1 -0.01 0.00 0.00 -0.35 -0.23 0.57 0.38 0.24 -0.54 6 1 -0.01 0.00 0.00 -0.35 -0.23 -0.57 -0.38 -0.24 -0.54 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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 7 and mass 14.00307 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 29.04368 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 14.05116 73.98460 78.95804 X 0.06639 0.99779 0.00000 Y 0.99779 -0.06639 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.16418 1.17070 1.09696 Rotational constants (GHZ): 128.44072 24.39347 22.85697 1 imaginary frequencies ignored. Zero-point vibrational energy 117777.3 (Joules/Mol) 28.14944 (Kcal/Mol) Vibrational temperatures: 1030.40 1069.04 1459.56 1551.36 1686.89 (Kelvin) 1900.64 2262.49 3647.69 3774.69 4933.44 5014.45 Zero-point correction= 0.044859 (Hartree/Particle) Thermal correction to Energy= 0.047989 Thermal correction to Enthalpy= 0.048933 Thermal correction to Gibbs Free Energy= 0.022392 Sum of electronic and zero-point Energies= -81.951900 Sum of electronic and thermal Energies= -81.948770 Sum of electronic and thermal Enthalpies= -81.947826 Sum of electronic and thermal Free Energies= -81.974367 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.114 8.592 55.862 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.033 Rotational 0.889 2.981 19.046 Vibrational 28.336 2.631 0.783 Q Log10(Q) Ln(Q) Total Bot 0.501900D-10 -10.299383 -23.715206 Total V=0 0.215912D+11 10.334276 23.795551 Vib (Bot) 0.251543D-20 -20.599387 -47.431842 Vib (V=0) 0.108211D+01 0.034272 0.078915 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.615223D+07 6.789033 15.632325 Rotational 0.324318D+04 3.510971 8.084310 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000027246 0.000175958 0.000000000 2 1 -0.000017717 -0.000003108 0.000000000 3 1 0.000016284 -0.000055299 0.000000000 4 7 0.000042728 -0.000212790 0.000000000 5 1 -0.000007025 0.000047619 0.000056640 6 1 -0.000007025 0.000047619 -0.000056640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212790 RMS 0.000072075 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.42013 Y1 0.01550 0.44421 Z1 0.00000 0.00000 0.16364 X2 -0.18696 -0.07207 0.00000 0.19289 Y2 -0.07145 -0.07700 0.00000 0.08374 0.08970 Z2 0.00000 0.00000 -0.04895 0.00000 0.00000 X3 -0.16999 0.06951 0.00000 -0.01315 0.00943 Y3 0.06978 -0.08642 0.00000 -0.00791 0.00699 Z3 0.00000 0.00000 -0.04866 0.00000 0.00000 X4 -0.04995 -0.01743 0.00000 0.00724 -0.01521 Y4 0.02515 -0.25825 0.00000 -0.00535 -0.01437 Z4 0.00000 0.00000 -0.05858 0.00000 0.00000 X5 -0.00662 0.00224 0.00159 -0.00001 -0.00325 Y5 -0.01949 -0.01127 0.02456 0.00079 -0.00266 Z5 0.00289 -0.00146 -0.00373 -0.00125 -0.00047 X6 -0.00662 0.00224 -0.00159 -0.00001 -0.00325 Y6 -0.01949 -0.01127 -0.02456 0.00079 -0.00266 Z6 -0.00289 0.00146 -0.00373 0.00125 0.00047 Z2 X3 Y3 Z3 X4 Z2 0.01051 X3 0.00000 0.17546 Y3 0.00000 -0.08420 0.09593 Z3 0.02174 0.00000 0.00000 0.00963 X4 0.00000 0.00568 0.02322 0.00000 0.30042 Y4 0.00000 0.00342 -0.01943 0.00000 0.14585 Z4 0.02237 0.00000 0.00000 0.01114 0.00000 X5 -0.00499 0.00101 -0.00044 0.00595 -0.13170 Y5 -0.00152 0.00092 0.00146 -0.00525 -0.06821 Z5 -0.00283 -0.00018 -0.00093 0.00307 0.13950 X6 0.00499 0.00101 -0.00044 -0.00595 -0.13170 Y6 0.00152 0.00092 0.00146 0.00525 -0.06821 Z6 -0.00283 0.00018 0.00093 0.00307 -0.13950 Y4 Z4 X5 Y5 Z5 Y4 0.43813 Z4 0.00000 0.51741 X5 -0.08454 0.18236 0.12717 Y5 -0.07303 0.08843 0.08310 0.07779 Z5 0.08405 -0.24617 -0.16294 -0.09371 0.28108 X6 -0.08454 -0.18236 0.01016 0.00290 0.02197 Y6 -0.07303 -0.08843 0.00290 0.00772 0.01252 Z6 -0.08405 -0.24617 -0.02197 -0.01252 -0.03143 X6 Y6 Z6 X6 0.12717 Y6 0.08310 0.07779 Z6 0.16294 0.09371 0.28108 ITU= 0 Eigenvalues --- -0.02835 0.02428 0.02822 0.07096 0.11240 Eigenvalues --- 0.12078 0.18840 0.25356 0.53040 0.55753 Eigenvalues --- 0.79114 0.82825 Eigenvalue 1 is -2.83D-02 should be greater than 0.000000 Eigenvector: X6 X5 Z2 Z3 Z6 1 -0.48035 0.48035 0.47931 -0.45888 0.18084 Z5 Z4 Y6 Y5 Z1 1 0.18084 -0.13600 0.08432 -0.08432 -0.00997 Angle between quadratic step and forces= 63.58 degrees. ClnCor: largest displacement from symmetrization is 8.58D-14 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.84D-15 for atom 2. TrRot= 0.000174 -0.000168 0.000000 0.000007 0.000000 0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.12988 -0.00003 0.00000 0.00023 0.00039 0.13026 Y1 1.49176 0.00018 0.00000 -0.00004 -0.00020 1.49155 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.10287 -0.00002 0.00000 -0.00013 0.00001 2.10288 Y2 2.60596 0.00000 0.00000 0.00035 0.00021 2.60616 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.79057 0.00002 0.00000 -0.00032 -0.00018 -1.79075 Y3 2.72074 -0.00006 0.00000 -0.00133 -0.00153 2.71921 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.12988 0.00004 0.00000 0.00044 0.00063 0.13051 Y4 -1.28666 -0.00021 0.00000 -0.00059 -0.00076 -1.28742 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -0.93540 -0.00001 0.00000 -0.00062 -0.00043 -0.93582 Y5 -1.88941 0.00005 0.00000 0.00132 0.00114 -1.88827 Z5 1.50060 0.00006 0.00000 0.00020 0.00020 1.50080 X6 -0.93540 -0.00001 0.00000 -0.00062 -0.00043 -0.93582 Y6 -1.88941 0.00005 0.00000 0.00132 0.00114 -1.88827 Z6 -1.50060 -0.00006 0.00000 -0.00020 -0.00020 -1.50080 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.001527 0.001800 YES RMS Displacement 0.000607 0.001200 YES Predicted change in Energy=-1.806940D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-118|Freq|RB3LYP|6-31G(d,p)|B1H4N1|AS11815|0 8-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ||Title Card Required||0,1|B,0.068727,0.789403,0.|H,1.11279,1.379013,0 .|H,-0.947529,1.439751,0.|N,0.068727,-0.680873,0.|H,-0.49499,-0.999832 ,0.794085|H,-0.49499,-0.999832,-0.794085||Version=EM64W-G09RevD.01|Sta te=1-A'|HF=-81.996759|RMSD=3.428e-009|RMSF=7.207e-005|ZeroPoint=0.0448 59|Thermal=0.0479891|Dipole=-0.6206828,-0.1666196,0.|DipoleDeriv=0.786 0582,0.0259687,0.,0.0719809,1.2098012,0.,0.,0.,0.4666105,-0.2940357,-0 .1137558,0.,-0.07483,-0.200094,0.,0.,0.,-0.1612618,-0.3129563,0.13085, 0.,0.0769599,-0.2630559,0.,0.,0.,-0.1847878,-0.4583249,0.1275363,0.,0. 000234,-1.1923688,0.,0.,0.,-0.3631692,0.1396293,-0.0852996,0.132891,-0 .0371724,0.2228587,-0.017128,0.0810842,-0.016329,0.1213042,0.1396293,- 0.0852996,-0.132891,-0.0371724,0.2228587,0.017128,-0.0810842,0.016329, 0.1213042|Polar=19.7103108,1.506076,23.8139292,0.,0.,15.6125159|PG=CS [SG(B1H2N1),X(H2)]|NImag=1||0.42013227,0.01550045,0.44421314,0.,0.,0.1 6364297,-0.18695695,-0.07206675,0.,0.19289158,-0.07145025,-0.07699712, 0.,0.08373860,0.08969622,0.,0.,-0.04894868,0.,0.,0.01050539,-0.1699928 2,0.06951383,0.,-0.01315448,0.00942849,0.,0.17545594,0.06978431,-0.086 41596,0.,-0.00791433,0.00699009,0.,-0.08420440,0.09593064,0.,0.,-0.048 65623,0.,0.,0.02174225,0.,0.,0.00962705,-0.04994928,-0.01743442,0.,0.0 0724456,-0.01521100,0.,0.00567870,0.02322284,0.,0.30042452,0.02515200, -0.25825067,0.,-0.00534564,-0.01437147,0.,0.00342214,-0.01943393,0.,0. 14584686,0.43812504,0.,0.,-0.05858167,0.,0.,0.02236784,0.,0.,0.0111424 5,0.,0.,0.51740989,-0.00661661,0.00224345,0.00158937,-0.00001236,-0.00 325292,-0.00498976,0.00100633,-0.00044421,0.00594594,-0.13169925,-0.08 453768,0.18236017,0.12716510,-0.01949326,-0.01127470,0.02456038,0.0007 9406,-0.00265886,-0.00151568,0.00091997,0.00146457,-0.00524647,-0.0682 1214,-0.07303449,0.08842592,0.08309534,0.07778719,0.00289293,-0.001456 68,-0.00372820,-0.00124718,-0.00047100,-0.00283340,-0.00017872,-0.0009 3119,0.00307224,0.13950095,0.08405275,-0.24616926,-0.16293685,-0.09370 902,0.28108459,-0.00661661,0.00224345,-0.00158937,-0.00001236,-0.00325 292,0.00498976,0.00100633,-0.00044421,-0.00594594,-0.13169925,-0.08453 768,-0.18236017,0.01015679,0.00289602,0.02196888,0.12716510,-0.0194932 6,-0.01127470,-0.02456038,0.00079406,-0.00265886,0.00151568,0.00091997 ,0.00146457,0.00524647,-0.06821214,-0.07303449,-0.08842592,0.00289602, 0.00771628,0.01251514,0.08309534,0.07778719,-0.00289293,0.00145668,-0. 00372820,0.00124718,0.00047100,-0.00283340,0.00017872,0.00093119,0.003 07224,-0.13950095,-0.08405275,-0.24616926,-0.02196888,-0.01251514,-0.0 3142599,0.16293685,0.09370902,0.28108459||0.00002725,-0.00017596,0.,0. 00001772,0.00000311,0.,-0.00001628,0.00005530,0.,-0.00004273,0.0002127 9,0.,0.00000702,-0.00004762,-0.00005664,0.00000702,-0.00004762,0.00005 664|||@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 08 16:29:14 2018.