Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1772. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\vn616\Desktop\3rdyearlab\vn_bh3nh3_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------- bh3nh3 freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.06408 0.48917 -1.24159 H -0.95567 0.67694 -1.24159 H -0.10841 -1.1661 -1.24159 H -0.86385 -0.39715 1.096 H 0.77586 -0.54954 1.096 H 0.08798 0.94669 1.096 N 0. 0. 0.731 B 0. 0. -0.93604 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 1.064079 0.489165 -1.241587 2 1 0 -0.955669 0.676936 -1.241587 3 1 0 -0.108410 -1.166102 -1.241587 4 1 0 -0.863847 -0.397147 1.095997 5 1 0 0.775863 -0.549540 1.095997 6 1 0 0.087984 0.946687 1.095997 7 7 0 0.000000 0.000000 0.730999 8 5 0 0.000000 0.000000 -0.936044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028458 0.000000 3 H 2.028457 2.028457 0.000000 4 H 3.157015 2.574176 2.574155 0.000000 5 H 2.574155 3.157015 2.574177 1.646776 0.000000 6 H 2.574177 2.574155 3.157016 1.646776 1.646776 7 N 2.294045 2.294045 2.294045 1.018421 1.018421 8 B 1.210332 1.210331 1.210332 2.243468 2.243468 6 7 8 6 H 0.000000 7 N 1.018421 0.000000 8 B 2.243468 1.667043 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 -0.489165 1.064079 -1.241587 2 1 0 -0.676937 -0.955669 -1.241587 3 1 0 1.166102 -0.108410 -1.241587 4 1 0 0.397147 -0.863847 1.095997 5 1 0 0.549540 0.775863 1.095997 6 1 0 -0.946687 0.087984 1.095997 7 7 0 0.000000 0.000000 0.730999 8 5 0 0.000000 0.000000 -0.936044 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570043 17.5156247 17.5156247 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 40.4454074870 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2587207. 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) = -83.2246889513 A.U. after 11 cycles NFock= 11 Conv=0.69D-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=2557799. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.29D-01 1.49D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D-03 1.28D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.16D-06 6.69D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 8.34D-09 2.48D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.17D-12 5.21D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.04D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 84 with 15 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) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41347 -6.67465 -0.94757 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50386 -0.34684 -0.26691 -0.26691 Alpha virt. eigenvalues -- 0.02815 0.10581 0.10581 0.18593 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24957 0.45513 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66846 0.78881 0.80137 Alpha virt. eigenvalues -- 0.80137 0.88751 0.95638 0.95639 0.99939 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44171 1.54938 1.54938 Alpha virt. eigenvalues -- 1.66113 1.76059 1.76059 2.00501 2.08663 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27051 2.27051 2.29472 Alpha virt. eigenvalues -- 2.44316 2.44316 2.44821 2.69139 2.69139 Alpha virt. eigenvalues -- 2.72394 2.90688 2.90689 3.03973 3.16386 Alpha virt. eigenvalues -- 3.21833 3.21833 3.40167 3.40168 3.63740 Alpha virt. eigenvalues -- 4.11372 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41347 -6.67465 -0.94757 -0.54805 -0.54805 1 1 H 1S 0.00004 -0.00063 0.00783 0.01983 0.00377 2 2S 0.00008 0.00506 0.00792 0.01900 0.00361 3 3PX 0.00001 0.00012 0.00056 0.00003 0.00085 4 3PY -0.00001 -0.00027 -0.00122 -0.00047 0.00030 5 3PZ -0.00002 0.00009 0.00083 0.00058 0.00011 6 2 H 1S 0.00004 -0.00063 0.00783 -0.00665 -0.01906 7 2S 0.00008 0.00506 0.00792 -0.00637 -0.01826 8 3PX 0.00001 0.00017 0.00078 -0.00079 0.00000 9 3PY 0.00001 0.00024 0.00110 0.00038 -0.00052 10 3PZ -0.00002 0.00009 0.00083 -0.00020 -0.00056 11 3 H 1S 0.00004 -0.00063 0.00783 -0.01318 0.01529 12 2S 0.00008 0.00506 0.00791 -0.01262 0.01465 13 3PX -0.00001 -0.00029 -0.00134 0.00035 -0.00028 14 3PY 0.00000 0.00003 0.00012 0.00066 0.00062 15 3PZ -0.00002 0.00009 0.00083 -0.00039 0.00045 16 4 H 1S 0.00022 0.00012 0.13831 -0.26922 -0.05115 17 2S -0.00040 0.00134 0.01200 -0.15174 -0.02883 18 3PX 0.00003 -0.00005 -0.00771 0.00178 0.01159 19 3PY -0.00007 0.00012 0.01678 -0.00930 0.00341 20 3PZ 0.00003 -0.00023 -0.00528 0.00642 0.00122 21 5 H 1S 0.00022 0.00012 0.13831 0.09032 0.25873 22 2S -0.00040 0.00134 0.01200 0.05090 0.14582 23 3PX 0.00005 -0.00008 -0.01067 -0.01116 -0.00183 24 3PY 0.00006 -0.00011 -0.01507 0.00412 -0.00953 25 3PZ 0.00003 -0.00023 -0.00528 -0.00215 -0.00617 26 6 H 1S 0.00022 0.00012 0.13831 0.17890 -0.20758 27 2S -0.00040 0.00134 0.01200 0.10083 -0.11699 28 3PX -0.00008 0.00013 0.01839 0.00694 -0.00633 29 3PY 0.00001 -0.00001 -0.00171 0.00862 0.00857 30 3PZ 0.00003 -0.00023 -0.00528 -0.00427 0.00495 31 7 N 1S 0.99264 -0.00011 -0.20478 0.00000 0.00000 32 2S 0.03475 0.00002 0.42803 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 -0.28699 0.40314 34 2PY 0.00000 0.00000 0.00000 0.40314 0.28699 35 2PZ 0.00085 0.00036 0.06376 0.00000 0.00000 36 3S 0.00450 0.00151 0.43473 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.14677 0.20617 38 3PY 0.00000 0.00000 0.00000 0.20617 0.14677 39 3PZ -0.00033 -0.00170 0.02080 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00879 0.00971 -0.00776 41 4YY -0.00828 -0.00020 -0.00879 -0.00971 0.00776 42 4ZZ -0.00847 -0.00058 -0.00783 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00896 0.01122 44 4XZ 0.00000 0.00000 0.00000 -0.01126 0.01581 45 4YZ 0.00000 0.00000 0.00000 0.01581 0.01126 46 8 B 1S -0.00001 0.99298 -0.02711 0.00000 0.00000 47 2S -0.00017 0.05630 0.03791 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 -0.02754 0.03868 49 2PY 0.00000 0.00000 0.00000 0.03868 0.02754 50 2PZ 0.00021 0.00146 0.04165 0.00000 0.00000 51 3S -0.00072 -0.02599 -0.01978 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00105 -0.00147 53 3PY 0.00000 0.00000 0.00000 -0.00147 -0.00105 54 3PZ -0.00024 -0.00133 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00921 -0.00344 -0.00061 0.00049 56 4YY 0.00000 -0.00921 -0.00344 0.00061 -0.00049 57 4ZZ 0.00046 -0.00923 0.01349 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.00057 -0.00071 59 4XZ 0.00000 0.00000 0.00000 -0.00425 0.00597 60 4YZ 0.00000 0.00000 0.00000 0.00597 0.00425 6 7 8 9 10 O O O O V Eigenvalues -- -0.50386 -0.34684 -0.26691 -0.26691 0.02815 1 1 H 1S -0.10005 0.13734 0.20181 -0.18213 0.01762 2 2S -0.07582 0.14683 0.23619 -0.21316 -0.10506 3 3PX -0.00305 0.00250 0.00503 0.00210 0.00070 4 3PY 0.00664 -0.00544 -0.00224 0.00508 -0.00152 5 3PZ -0.00295 -0.00064 0.00368 -0.00332 -0.00459 6 2 H 1S -0.10005 0.13734 -0.25863 -0.08371 0.01762 7 2S -0.07582 0.14684 -0.30269 -0.09796 -0.10507 8 3PX -0.00422 0.00346 -0.00443 0.00322 0.00097 9 3PY -0.00596 0.00489 -0.00336 -0.00438 0.00137 10 3PZ -0.00295 -0.00064 -0.00472 -0.00153 -0.00459 11 3 H 1S -0.10005 0.13734 0.05682 0.26584 0.01762 12 2S -0.07582 0.14683 0.06650 0.31112 -0.10506 13 3PX 0.00728 -0.00596 -0.00067 -0.00553 -0.00167 14 3PY -0.00068 0.00055 0.00539 -0.00062 0.00015 15 3PZ -0.00295 -0.00064 0.00104 0.00485 -0.00459 16 4 H 1S 0.06605 0.04102 0.04923 -0.04443 -0.06483 17 2S 0.03298 0.06119 0.05181 -0.04676 -0.84331 18 3PX -0.00256 -0.00122 -0.00139 -0.00085 -0.00498 19 3PY 0.00557 0.00266 0.00026 -0.00120 0.01082 20 3PZ 0.00821 0.00995 0.00168 -0.00152 -0.00240 21 5 H 1S 0.06605 0.04102 -0.06309 -0.02042 -0.06483 22 2S 0.03298 0.06119 -0.06640 -0.02149 -0.84329 23 3PX -0.00354 -0.00169 0.00104 -0.00114 -0.00689 24 3PY -0.00500 -0.00239 0.00055 0.00122 -0.00972 25 3PZ 0.00821 0.00995 -0.00216 -0.00070 -0.00240 26 6 H 1S 0.06605 0.04102 0.01386 0.06484 -0.06483 27 2S 0.03298 0.06119 0.01459 0.06825 -0.84329 28 3PX 0.00610 0.00291 0.00007 0.00110 0.01186 29 3PY -0.00057 -0.00027 -0.00170 0.00026 -0.00110 30 3PZ 0.00821 0.00995 0.00047 0.00222 -0.00240 31 7 N 1S 0.01259 0.05025 0.00000 0.00000 -0.13141 32 2S -0.02572 -0.12053 0.00000 0.00000 0.19936 33 2PX 0.00000 0.00000 -0.02149 -0.06867 0.00000 34 2PY 0.00000 0.00000 -0.06867 0.02149 0.00000 35 2PZ 0.39157 0.37973 0.00000 0.00000 0.16051 36 3S -0.05254 -0.22858 0.00000 0.00000 1.77378 37 3PX 0.00000 0.00000 -0.00699 -0.02231 0.00000 38 3PY 0.00000 0.00000 -0.02232 0.00698 -0.00001 39 3PZ 0.24666 0.25569 0.00000 0.00000 0.30115 40 4XX 0.00144 -0.00033 0.00014 0.00555 -0.04115 41 4YY 0.00144 -0.00033 -0.00014 -0.00555 -0.04115 42 4ZZ -0.00295 0.01051 0.00000 0.00000 -0.02850 43 4XY 0.00000 0.00000 -0.00641 0.00016 0.00000 44 4XZ 0.00000 0.00000 -0.00474 -0.01515 0.00000 45 4YZ 0.00000 0.00000 -0.01515 0.00474 0.00000 46 8 B 1S 0.16039 -0.09552 0.00000 0.00000 -0.01385 47 2S -0.24169 0.16419 0.00000 0.00000 0.01918 48 2PX 0.00000 0.00000 0.11178 0.35719 0.00000 49 2PY 0.00000 0.00000 0.35719 -0.11178 0.00000 50 2PZ -0.07433 -0.23517 0.00000 0.00000 -0.11792 51 3S -0.15363 0.13999 0.00000 0.00000 0.21195 52 3PX 0.00000 0.00000 0.04702 0.15022 -0.00001 53 3PY 0.00000 0.00000 0.15023 -0.04701 0.00000 54 3PZ -0.01274 -0.04990 0.00000 0.00000 -0.22354 55 4XX 0.00315 0.01774 0.00053 0.02098 -0.00124 56 4YY 0.00315 0.01774 -0.00053 -0.02098 -0.00124 57 4ZZ -0.01032 -0.03165 0.00000 0.00000 -0.00567 58 4XY 0.00000 0.00000 -0.02423 0.00061 0.00000 59 4XZ 0.00000 0.00000 -0.00178 -0.00569 0.00000 60 4YZ 0.00000 0.00000 -0.00569 0.00178 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10581 0.10581 0.18593 0.22058 0.22058 1 1 H 1S -0.00724 0.00072 0.04529 -0.07809 -0.06901 2 2S 0.02703 -0.00269 0.31634 -1.41878 -1.25396 3 3PX 0.00037 0.00193 -0.00164 0.01039 -0.01172 4 3PY -0.00028 0.00093 0.00356 0.00473 -0.00542 5 3PZ 0.00356 -0.00036 0.01322 0.00013 0.00012 6 2 H 1S 0.00299 -0.00663 0.04530 0.09881 -0.03311 7 2S -0.01120 0.02475 0.31639 1.79535 -0.60170 8 3PX 0.00151 0.00094 -0.00227 -0.00450 -0.01332 9 3PY -0.00128 -0.00021 -0.00320 0.00313 0.00946 10 3PZ -0.00147 0.00326 0.01322 -0.00016 0.00006 11 3 H 1S 0.00425 0.00591 0.04529 -0.02073 0.10213 12 2S -0.01583 -0.02206 0.31628 -0.37660 1.85569 13 3PX 0.00008 0.00045 0.00390 0.00155 0.00037 14 3PY -0.00177 0.00122 -0.00036 0.01682 0.00341 15 3PZ -0.00209 -0.00290 0.01322 0.00003 -0.00017 16 4 H 1S 0.13803 -0.01378 -0.04239 0.04076 0.03603 17 2S 1.56452 -0.15621 -0.43353 0.07773 0.06865 18 3PX 0.00119 -0.00758 -0.00086 -0.00055 0.00124 19 3PY -0.00453 -0.00298 0.00186 -0.00107 -0.00015 20 3PZ 0.00568 -0.00057 0.00397 0.01385 0.01225 21 5 H 1S -0.05708 0.12643 -0.04239 -0.05158 0.01728 22 2S -0.64698 1.43301 -0.43355 -0.09832 0.03297 23 3PX -0.00718 -0.00030 -0.00119 -0.00017 0.00129 24 3PY 0.00275 0.00539 -0.00168 -0.00103 -0.00053 25 3PZ -0.00235 0.00520 0.00396 -0.01753 0.00588 26 6 H 1S -0.08095 -0.11265 -0.04239 0.01082 -0.05331 27 2S -0.91754 -1.27681 -0.43353 0.02061 -0.10164 28 3PX 0.00331 0.00330 0.00204 -0.00033 0.00094 29 3PY 0.00635 -0.00509 -0.00019 -0.00137 -0.00037 30 3PZ -0.00333 -0.00464 0.00397 0.00368 -0.01812 31 7 N 1S 0.00000 0.00000 0.02413 0.00000 0.00000 32 2S 0.00000 0.00000 -0.04924 0.00000 0.00000 33 2PX -0.20976 -0.35764 0.00000 -0.00166 0.00548 34 2PY 0.35764 -0.20976 0.00000 -0.00547 -0.00166 35 2PZ 0.00000 0.00000 0.33364 -0.00001 0.00001 36 3S 0.00001 -0.00001 -0.18044 0.00000 -0.00001 37 3PX -0.50545 -0.86181 -0.00001 -0.05602 0.18569 38 3PY 0.86181 -0.50545 0.00000 -0.18569 -0.05601 39 3PZ 0.00000 0.00001 0.80217 -0.00001 0.00002 40 4XX -0.00909 -0.00868 -0.00647 0.00003 -0.00181 41 4YY 0.00909 0.00868 -0.00647 -0.00003 0.00181 42 4ZZ 0.00000 0.00000 0.03132 0.00000 0.00000 43 4XY -0.01002 0.01049 0.00000 -0.00209 -0.00003 44 4XZ 0.00037 0.00063 0.00000 -0.01028 0.03408 45 4YZ -0.00063 0.00037 0.00000 -0.03408 -0.01028 46 8 B 1S 0.00000 0.00000 -0.03287 0.00000 0.00000 47 2S 0.00000 0.00000 0.02308 -0.00001 0.00001 48 2PX -0.01648 -0.02810 0.00000 0.08751 -0.29018 49 2PY 0.02809 -0.01648 0.00000 0.29017 0.08752 50 2PZ 0.00000 0.00000 0.36050 -0.00001 0.00001 51 3S 0.00000 0.00001 0.16799 0.00002 -0.00001 52 3PX 0.07103 0.12115 0.00007 0.54651 -1.81201 53 3PY -0.12115 0.07104 0.00003 1.81202 0.54649 54 3PZ -0.00001 0.00001 1.36495 -0.00002 0.00003 55 4XX -0.00300 -0.00287 0.01399 -0.00025 0.01681 56 4YY 0.00300 0.00287 0.01399 0.00025 -0.01680 57 4ZZ 0.00000 0.00000 -0.00821 0.00000 0.00000 58 4XY -0.00331 0.00347 0.00000 0.01940 0.00029 59 4XZ -0.00312 -0.00532 0.00000 0.00412 -0.01368 60 4YZ 0.00532 -0.00312 0.00000 0.01368 0.00412 16 17 18 19 20 V V V V V Eigenvalues -- 0.24957 0.45513 0.45513 0.47853 0.65291 1 1 H 1S 0.00260 -0.15182 0.20119 0.08488 0.08748 2 2S -1.37565 -0.05606 0.07429 -0.07374 -0.44677 3 3PX 0.00180 -0.00708 0.01461 0.00462 -0.01638 4 3PY -0.00391 0.02202 -0.02678 -0.01006 0.00247 5 3PZ -0.00058 -0.00669 0.00886 -0.00747 -0.03051 6 2 H 1S 0.00260 0.25014 0.03089 0.08487 0.03600 7 2S -1.37564 0.09233 0.01140 -0.07375 -0.18392 8 3PX 0.00249 0.02153 0.00550 0.00640 -0.01711 9 3PY 0.00351 0.03112 0.00183 0.00903 0.00754 10 3PZ -0.00058 0.01102 0.00136 -0.00747 -0.01256 11 3 H 1S 0.00260 -0.09832 -0.23207 0.08489 -0.12351 12 2S -1.37564 -0.03632 -0.08569 -0.07373 0.63061 13 3PX -0.00428 0.01510 0.03483 -0.01102 -0.01235 14 3PY 0.00040 0.00180 -0.00459 0.00102 0.00564 15 3PZ -0.00058 -0.00433 -0.01023 -0.00747 0.04307 16 4 H 1S -0.00717 0.08515 -0.11283 0.12046 -0.48882 17 2S -0.04322 0.06554 -0.08687 -0.16163 0.16326 18 3PX 0.00245 0.01416 0.00564 0.00643 0.04619 19 3PY -0.00533 0.00012 0.01106 -0.01399 0.01371 20 3PZ 0.00771 0.01749 -0.02319 -0.03040 0.00381 21 5 H 1S -0.00717 -0.14028 -0.01731 0.12046 -0.20118 22 2S -0.04322 -0.10801 -0.01334 -0.16162 0.06719 23 3PX 0.00339 -0.00715 0.01242 0.00890 0.05311 24 3PY 0.00479 -0.00666 -0.01024 0.01257 -0.03417 25 3PZ 0.00771 -0.02883 -0.00356 -0.03040 0.00157 26 6 H 1S -0.00717 0.05515 0.13016 0.12044 0.69004 27 2S -0.04322 0.04245 0.10019 -0.16163 -0.23044 28 3PX -0.00584 -0.00237 -0.00942 -0.01533 0.00819 29 3PY 0.00054 0.01518 -0.00546 0.00142 -0.01622 30 3PZ 0.00771 0.01133 0.02674 -0.03041 -0.00539 31 7 N 1S 0.04568 0.00000 0.00000 -0.00822 0.00000 32 2S -0.07655 0.00001 0.00001 0.15525 -0.00001 33 2PX 0.00000 0.02675 0.04974 0.00000 -0.36388 34 2PY 0.00000 0.04974 -0.02675 0.00000 0.12416 35 2PZ 0.09085 0.00000 0.00000 -0.05083 0.00004 36 3S -0.59636 -0.00003 -0.00002 -0.50683 0.00000 37 3PX 0.00000 -0.03106 -0.05776 0.00000 1.10976 38 3PY 0.00000 -0.05775 0.03106 0.00000 -0.37868 39 3PZ 0.54320 0.00000 0.00000 -0.09427 -0.00006 40 4XX 0.00357 0.00672 0.03070 0.07592 0.13635 41 4YY 0.00357 -0.00671 -0.03070 0.07592 -0.13635 42 4ZZ 0.04105 0.00000 0.00000 -0.10766 -0.00001 43 4XY 0.00000 -0.03545 0.00776 0.00000 0.00801 44 4XZ 0.00000 -0.01050 -0.01953 0.00000 -0.07576 45 4YZ 0.00000 -0.01953 0.01051 0.00000 0.02585 46 8 B 1S -0.19489 0.00000 0.00000 0.00080 0.00000 47 2S 0.29654 -0.00002 -0.00001 -0.21647 -0.00005 48 2PX 0.00000 -0.47095 -0.87566 0.00005 0.19661 49 2PY 0.00000 -0.87566 0.47094 0.00002 -0.06710 50 2PZ 0.02158 -0.00005 -0.00004 -1.11177 0.00000 51 3S 3.13764 0.00006 0.00002 0.43161 0.00009 52 3PX 0.00000 0.64523 1.19971 -0.00007 -0.98743 53 3PY 0.00001 1.19969 -0.64523 -0.00003 0.33695 54 3PZ 0.04681 0.00005 0.00004 1.28410 -0.00002 55 4XX 0.03485 -0.00719 -0.03285 -0.00096 0.01909 56 4YY 0.03485 0.00718 0.03285 -0.00097 -0.01909 57 4ZZ 0.03509 0.00000 0.00000 -0.02953 -0.00001 58 4XY 0.00000 0.03793 -0.00830 0.00000 0.00112 59 4XZ 0.00000 0.00647 0.01203 0.00000 0.12659 60 4YZ 0.00000 0.01203 -0.00647 0.00000 -0.04320 21 22 23 24 25 V V V V V Eigenvalues -- 0.65291 0.66846 0.78881 0.80137 0.80137 1 1 H 1S -0.09208 -0.21627 -0.25851 -0.10246 0.02241 2 2S 0.47029 -0.58733 -0.27907 0.03118 -0.00682 3 3PX -0.00796 0.00188 0.00638 -0.00031 0.00308 4 3PY -0.01418 -0.00409 -0.01388 0.00234 0.00087 5 3PZ 0.03212 0.01377 -0.00520 0.02804 -0.00613 6 2 H 1S 0.12182 -0.21627 -0.25852 0.07064 0.07752 7 2S -0.62200 -0.58738 -0.27907 -0.02148 -0.02359 8 3PX -0.00289 0.00260 0.00883 -0.00105 0.00277 9 3PY -0.01345 0.00367 0.01247 0.00265 0.00013 10 3PZ -0.04249 0.01376 -0.00520 -0.01933 -0.02122 11 3 H 1S -0.02971 -0.21626 -0.25851 0.03182 -0.09995 12 2S 0.15178 -0.58739 -0.27907 -0.00968 0.03040 13 3PX -0.00479 -0.00448 -0.01521 -0.00041 0.00228 14 3PY -0.01821 0.00042 0.00141 0.00313 0.00077 15 3PZ 0.01037 0.01376 -0.00521 -0.00871 0.02735 16 4 H 1S 0.51454 0.18960 -0.54881 -0.47065 0.10294 17 2S -0.17184 0.04834 0.26660 1.60553 -0.35120 18 3PX 0.03816 -0.00138 -0.03252 -0.06534 -0.01733 19 3PY 0.02547 0.00301 0.07075 0.12473 -0.04182 20 3PZ -0.00402 -0.03236 -0.01001 -0.06463 0.01414 21 5 H 1S -0.68062 0.18955 -0.54882 0.32449 0.35610 22 2S 0.22730 0.04835 0.26662 -1.10690 -1.21481 23 3PX -0.00972 -0.00192 -0.04501 0.07655 0.04281 24 3PY 0.01855 -0.00270 -0.06354 0.06459 0.10007 25 3PZ 0.00531 -0.03236 -0.01001 0.04456 0.04890 26 6 H 1S 0.16606 0.18953 -0.54879 0.14616 -0.45909 27 2S -0.05547 0.04836 0.26654 -0.49860 1.56603 28 3PX 0.00823 0.00330 0.07753 -0.04648 0.13562 29 3PY 0.06347 -0.00030 -0.00720 -0.02822 -0.02296 30 3PZ -0.00129 -0.03236 -0.01001 0.02007 -0.06304 31 7 N 1S 0.00000 0.02554 -0.04288 0.00000 0.00000 32 2S 0.00000 -0.15170 0.56212 0.00000 0.00001 33 2PX -0.12416 0.00001 0.00002 0.18306 -0.83599 34 2PY -0.36388 -0.00002 0.00000 -0.83599 -0.18306 35 2PZ -0.00002 0.70017 0.03113 0.00001 0.00000 36 3S 0.00002 -0.22692 -1.26459 0.00000 -0.00002 37 3PX 0.37868 -0.00004 -0.00003 -0.32994 1.50670 38 3PY 1.10976 0.00005 0.00000 1.50670 0.32994 39 3PZ 0.00002 -0.97453 0.61160 -0.00002 0.00001 40 4XX 0.00694 0.01012 -0.02216 0.07298 -0.13566 41 4YY -0.00694 0.01013 -0.02217 -0.07298 0.13566 42 4ZZ 0.00000 -0.09683 0.14336 0.00000 0.00000 43 4XY -0.15744 -0.00001 0.00000 0.15665 0.08428 44 4XZ -0.02586 0.00000 0.00000 -0.02765 0.12628 45 4YZ -0.07576 0.00000 0.00000 0.12628 0.02765 46 8 B 1S 0.00000 -0.10334 -0.05781 0.00000 0.00000 47 2S 0.00004 -1.00457 -0.75854 0.00001 -0.00002 48 2PX 0.06709 -0.00001 0.00000 0.02078 -0.09488 49 2PY 0.19661 0.00001 0.00000 -0.09488 -0.02078 50 2PZ 0.00000 0.05561 -0.26129 0.00000 -0.00001 51 3S -0.00011 2.33148 2.22325 -0.00004 0.00004 52 3PX -0.33694 0.00004 -0.00001 -0.01503 0.06869 53 3PY -0.98743 -0.00005 -0.00001 0.06869 0.01503 54 3PZ 0.00001 -0.47557 0.59547 -0.00001 0.00002 55 4XX 0.00097 -0.03183 -0.09020 0.01165 -0.02166 56 4YY -0.00097 -0.03183 -0.09020 -0.01165 0.02165 57 4ZZ 0.00000 -0.19804 0.13223 0.00000 0.00000 58 4XY -0.02204 0.00000 0.00000 0.02501 0.01345 59 4XZ 0.04320 -0.00001 0.00000 0.00063 -0.00286 60 4YZ 0.12659 0.00000 0.00000 -0.00287 -0.00063 26 27 28 29 30 V V V V V Eigenvalues -- 0.88751 0.95638 0.95639 0.99939 1.18484 1 1 H 1S -0.19539 0.70589 0.41692 0.57127 -0.02811 2 2S -0.67290 -1.52558 -0.90101 -1.61052 0.03252 3 3PX -0.00017 -0.00245 -0.05129 -0.02363 -0.07631 4 3PY 0.00037 0.06283 0.01420 0.05141 -0.05145 5 3PZ -0.00313 -0.01065 -0.00629 0.00287 -0.03827 6 2 H 1S -0.19540 0.00811 -0.81976 0.57129 -0.04899 7 2S -0.67289 -0.01753 1.77167 -1.61057 0.05672 8 3PX -0.00024 0.03816 0.03939 -0.03271 -0.04685 9 3PY -0.00034 -0.02785 0.05480 -0.04618 0.06497 10 3PZ -0.00313 -0.00012 0.01237 0.00287 -0.06670 11 3 H 1S -0.19538 -0.71399 0.40287 0.57129 0.07710 12 2S -0.67291 1.54306 -0.87067 -1.61055 -0.08925 13 3PX 0.00041 -0.06068 0.02922 0.05634 0.03924 14 3PY -0.00004 -0.01767 -0.04403 -0.00524 -0.01876 15 3PZ -0.00314 0.01077 -0.00608 0.00287 0.10497 16 4 H 1S 0.13044 0.07977 0.04711 -0.11565 0.03376 17 2S -1.08095 0.27282 0.16116 0.07532 0.04446 18 3PX 0.02854 -0.02672 0.02789 -0.00644 -0.15520 19 3PY -0.06208 0.00773 0.02465 0.01400 -0.08599 20 3PZ 0.01317 0.00351 0.00208 -0.02323 -0.04656 21 5 H 1S 0.13044 0.00091 -0.09264 -0.11565 0.05884 22 2S -1.08098 0.00314 -0.31683 0.07533 0.07750 23 3PX 0.03950 -0.03390 0.01187 -0.00891 -0.10707 24 3PY 0.05576 0.02375 0.01747 -0.01258 0.10424 25 3PZ 0.01317 0.00004 -0.00408 -0.02323 -0.08115 26 6 H 1S 0.13044 -0.08068 0.04552 -0.11565 -0.09261 27 2S -1.08097 -0.27598 0.15571 0.07533 -0.12196 28 3PX -0.06804 -0.01643 0.01367 0.01535 0.03360 29 3PY 0.00632 0.02196 0.03493 -0.00143 -0.03255 30 3PZ 0.01317 -0.00355 0.00200 -0.02323 0.12771 31 7 N 1S 0.01408 0.00000 0.00000 -0.01120 0.00000 32 2S -0.73942 0.00000 0.00001 0.30436 0.00000 33 2PX 0.00000 0.11769 -0.08162 0.00000 0.07752 34 2PY -0.00001 -0.08162 -0.11769 0.00000 0.00485 35 2PZ -0.63361 0.00000 0.00000 -0.10325 0.00000 36 3S 1.37263 -0.00001 -0.00002 -0.90319 0.00001 37 3PX 0.00001 -0.32010 0.22198 0.00000 -0.30916 38 3PY 0.00002 0.22198 0.32009 0.00000 -0.01934 39 3PZ 1.97012 0.00001 -0.00002 0.37932 0.00000 40 4XX -0.04583 -0.04698 0.01601 0.03861 -0.20890 41 4YY -0.04583 0.04698 -0.01601 0.03861 0.20890 42 4ZZ -0.11976 0.00000 0.00000 -0.00942 0.00000 43 4XY 0.00000 -0.01848 -0.05425 0.00000 0.08545 44 4XZ 0.00000 -0.05857 0.04062 0.00000 -0.37076 45 4YZ 0.00000 0.04062 0.05857 0.00000 -0.02318 46 8 B 1S -0.08726 0.00000 0.00000 0.02248 0.00000 47 2S -1.39058 -0.00002 0.00001 -1.68196 -0.00001 48 2PX 0.00000 0.49163 -0.34099 0.00000 -0.07538 49 2PY 0.00000 -0.34099 -0.49163 0.00001 -0.00472 50 2PZ -0.03100 0.00000 0.00000 0.29474 0.00000 51 3S 4.22084 0.00006 -0.00003 4.48580 0.00001 52 3PX 0.00000 -1.09616 0.76029 0.00000 0.10904 53 3PY 0.00000 0.76029 1.09616 -0.00002 0.00684 54 3PZ 0.85738 0.00000 -0.00002 -0.31823 0.00000 55 4XX -0.06595 -0.31225 0.10636 0.13180 0.22207 56 4YY -0.06595 0.31225 -0.10636 0.13180 -0.22207 57 4ZZ 0.08358 0.00000 0.00000 -0.17442 0.00000 58 4XY 0.00000 -0.12282 -0.36055 0.00001 -0.09088 59 4XZ 0.00000 0.13812 -0.09581 0.00000 0.57051 60 4YZ 0.00000 -0.09580 -0.13813 0.00000 0.03567 31 32 33 34 35 V V V V V Eigenvalues -- 1.18484 1.44171 1.54938 1.54938 1.66113 1 1 H 1S 0.07280 0.21590 0.09075 -0.11765 0.27568 2 2S -0.08428 0.41961 0.14790 -0.19174 -0.42549 3 3PX -0.04796 -0.00461 0.03879 0.01170 -0.01985 4 3PY 0.02036 0.01002 -0.00539 0.03548 0.04318 5 3PZ 0.09911 -0.02632 -0.13583 0.17608 -0.08130 6 2 H 1S -0.06074 0.21590 -0.14727 -0.01977 0.27568 7 2S 0.07030 0.41961 -0.24001 -0.03221 -0.42549 8 3PX 0.06846 -0.00637 -0.02431 0.03105 -0.02747 9 3PY -0.00910 -0.00900 -0.02473 -0.02762 -0.03878 10 3PZ -0.08270 -0.02632 0.22040 0.02959 -0.08130 11 3 H 1S -0.01206 0.21590 0.05651 0.13742 0.27568 12 2S 0.01397 0.41961 0.09210 0.22396 -0.42548 13 3PX -0.01526 0.01098 -0.00951 -0.03328 0.04732 14 3PY -0.09519 -0.00102 0.03959 -0.01282 -0.00440 15 3PZ -0.01642 -0.02632 -0.08457 -0.20567 -0.08130 16 4 H 1S -0.08744 -0.52062 0.11167 -0.14476 0.28282 17 2S -0.11516 -0.25995 0.08985 -0.11648 0.02146 18 3PX -0.07645 -0.00730 -0.10110 -0.00854 0.01373 19 3PY 0.00275 0.01587 0.04201 -0.11864 -0.02986 20 3PZ 0.12059 -0.01946 0.18998 -0.24630 0.06922 21 5 H 1S 0.07296 -0.52063 -0.18119 -0.02433 0.28282 22 2S 0.09608 -0.25995 -0.14579 -0.01957 0.02146 23 3PX 0.11377 -0.01009 0.08559 -0.06578 0.01900 24 3PY -0.04537 -0.01425 0.09925 0.06805 0.02682 25 3PZ -0.10062 -0.01946 -0.30829 -0.04138 0.06922 26 6 H 1S 0.01448 -0.52062 0.06954 0.16908 0.28282 27 2S 0.01907 -0.25995 0.05595 0.13605 0.02146 28 3PX -0.02302 0.01739 0.04182 0.12452 -0.03272 29 3PY -0.18605 -0.00162 -0.09105 0.02427 0.00304 30 3PZ -0.01997 -0.01946 0.11831 0.28768 0.06922 31 7 N 1S 0.00000 -0.12521 0.00000 0.00000 0.08438 32 2S 0.00000 -1.67503 0.00002 -0.00001 0.20442 33 2PX -0.00485 0.00000 -0.06233 -0.11890 0.00000 34 2PY 0.07752 0.00000 -0.11890 0.06233 0.00000 35 2PZ 0.00000 0.33072 0.00000 0.00000 0.26180 36 3S 0.00000 4.73536 -0.00004 0.00002 -1.56038 37 3PX 0.01934 0.00000 0.30753 0.58663 0.00000 38 3PY -0.30916 0.00000 0.58663 -0.30753 0.00000 39 3PZ 0.00000 -0.89921 0.00001 0.00000 -0.02085 40 4XX 0.07400 -0.25736 -0.04363 -0.21006 -0.07772 41 4YY -0.07400 -0.25736 0.04364 0.21006 -0.07772 42 4ZZ 0.00000 -0.27627 0.00000 0.00000 0.48513 43 4XY 0.24121 0.00000 0.24256 -0.05039 0.00000 44 4XZ 0.02318 0.00000 -0.19682 -0.37545 0.00000 45 4YZ -0.37076 0.00000 -0.37545 0.19682 0.00000 46 8 B 1S 0.00000 0.08774 0.00000 0.00000 0.00332 47 2S 0.00000 0.46499 0.00000 0.00001 -0.75957 48 2PX 0.00471 0.00000 -0.00610 -0.01163 0.00000 49 2PY -0.07538 0.00000 -0.01163 0.00609 0.00000 50 2PZ 0.00000 -0.39904 0.00000 0.00000 -0.07777 51 3S 0.00001 -2.99472 0.00003 -0.00002 1.62040 52 3PX -0.00683 0.00000 -0.27227 -0.51936 0.00000 53 3PY 0.10904 0.00000 -0.51936 0.27227 0.00000 54 3PZ 0.00000 -0.78242 0.00001 0.00000 0.58266 55 4XX -0.07870 -0.01961 -0.05293 -0.25490 -0.34410 56 4YY 0.07870 -0.01961 0.05293 0.25490 -0.34411 57 4ZZ 0.00000 -0.02678 0.00000 0.00000 0.88037 58 4XY -0.25643 0.00000 0.29433 -0.06112 0.00000 59 4XZ -0.03567 0.00000 -0.22068 -0.42096 0.00000 60 4YZ 0.57051 -0.00001 -0.42096 0.22068 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 1.76059 1.76059 2.00501 2.08663 2.18089 1 1 H 1S 0.73911 -0.05933 0.00000 0.00000 0.02898 2 2S -0.16606 0.01333 0.00001 0.00000 0.11990 3 3PX -0.10076 -0.18140 -0.00118 -0.52531 0.00351 4 3PY 0.17936 -0.10151 -0.00054 -0.24149 -0.02424 5 3PZ 0.05240 -0.00421 0.00000 0.00000 0.09131 6 2 H 1S -0.31817 0.66975 0.00000 0.00000 -0.01764 7 2S 0.07149 -0.15048 0.00001 0.00000 -0.07297 8 3PX -0.10221 -0.18019 0.00106 0.47179 0.02795 9 3PY 0.18057 -0.10006 -0.00075 -0.33419 -0.03732 10 3PZ -0.02256 0.04749 0.00000 0.00000 -0.05557 11 3 H 1S -0.42094 -0.61042 0.00000 0.00000 -0.01134 12 2S 0.09458 0.13715 0.00001 0.00000 -0.04693 13 3PX -0.10044 -0.17954 0.00012 0.05352 0.00440 14 3PY 0.18121 -0.10183 0.00130 0.57568 -0.05194 15 3PZ -0.02984 -0.04328 0.00000 0.00000 -0.03574 16 4 H 1S 0.05785 -0.00465 0.00000 0.00000 0.70634 17 2S -0.02630 0.00211 0.00000 0.00000 -0.06297 18 3PX 0.00632 -0.02676 -0.53283 0.00121 0.13931 19 3PY -0.01927 -0.01052 -0.24496 0.00056 -0.36964 20 3PZ -0.08362 0.00671 0.00000 0.00000 -0.02900 21 5 H 1S -0.02490 0.05242 0.00000 0.00000 -0.42992 22 2S 0.01133 -0.02383 0.00000 0.00000 0.03832 23 3PX -0.02624 0.00047 0.47856 -0.00109 0.00679 24 3PY 0.00796 0.02204 -0.33896 0.00077 -0.29871 25 3PZ 0.03600 -0.07577 0.00000 0.00000 0.01766 26 6 H 1S -0.03295 -0.04778 0.00000 0.00000 -0.27643 27 2S 0.01498 0.02173 0.00000 0.00000 0.02464 28 3PX 0.01362 0.01506 0.05427 -0.00012 0.13448 29 3PY 0.02254 -0.01782 0.58392 -0.00132 -0.21941 30 3PZ 0.04762 0.06906 0.00000 0.00000 0.01135 31 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00864 0.01540 0.00000 0.00000 0.07302 34 2PY -0.01540 0.00864 0.00000 0.00000 -0.23103 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX -0.06118 -0.10910 0.00000 0.00000 -0.26096 38 3PY 0.10910 -0.06118 0.00000 0.00000 0.82568 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.01748 0.01735 0.00000 0.00000 0.29507 41 4YY -0.01748 -0.01735 0.00000 0.00000 -0.29507 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.02003 -0.02018 0.00000 0.00000 0.51538 44 4XZ -0.00705 -0.01256 0.00000 0.00000 -0.11499 45 4YZ 0.01256 -0.00705 0.00000 0.00000 0.36383 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00001 0.00000 0.00000 48 2PX 0.06293 0.11224 0.00000 0.00000 0.01051 49 2PY -0.11224 0.06293 0.00000 0.00000 -0.03324 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00001 0.00000 -0.00002 0.00000 0.00000 52 3PX 0.19266 0.34362 0.00000 0.00000 0.08571 53 3PY -0.34362 0.19266 0.00000 0.00000 -0.27116 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.45468 0.45132 0.00000 0.00000 0.04062 56 4YY -0.45468 -0.45132 0.00000 0.00000 -0.04062 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.52114 -0.52501 0.00000 0.00000 0.07094 59 4XZ -0.19912 -0.35514 0.00000 0.00000 0.04751 60 4YZ 0.35514 -0.19912 0.00000 0.00000 -0.15031 41 42 43 44 45 V V V V V Eigenvalues -- 2.18089 2.27051 2.27051 2.29472 2.44316 1 1 H 1S -0.00363 0.07159 0.05651 0.06932 -0.09059 2 2S -0.01504 -0.23132 -0.18261 -0.32627 0.32608 3 3PX -0.05143 0.10346 -0.05710 -0.01404 -0.00280 4 3PY -0.02040 -0.04719 -0.10105 0.03055 0.03158 5 3PZ -0.01145 -0.41305 -0.32609 -0.16196 0.44297 6 2 H 1S -0.02328 0.01315 -0.09026 0.06931 0.04711 7 2S -0.09632 -0.04249 0.29163 -0.32627 -0.16958 8 3PX -0.03835 0.10595 -0.04863 -0.01943 -0.31129 9 3PY 0.00404 -0.05567 -0.09856 -0.02743 0.23953 10 3PZ -0.07335 -0.07588 0.52076 -0.16196 -0.23037 11 3 H 1S 0.02691 -0.08474 0.03374 0.06932 0.04348 12 2S 0.11135 0.27381 -0.10902 -0.32627 -0.15651 13 3PX -0.02372 0.09736 -0.05071 0.03348 0.02304 14 3PY -0.01950 -0.05358 -0.10715 -0.00311 0.40272 15 3PZ 0.08480 0.48893 -0.19467 -0.16196 -0.21262 16 4 H 1S -0.08862 -0.05248 -0.04143 -0.07889 0.04142 17 2S 0.00790 0.19255 0.15201 -0.14069 0.23183 18 3PX -0.22219 0.21923 -0.13910 -0.01311 -0.00244 19 3PY -0.04774 -0.07684 -0.20417 0.02853 -0.01649 20 3PZ 0.00364 -0.42464 -0.33521 -0.28344 -0.31943 21 5 H 1S -0.56740 -0.00964 0.06616 -0.07889 -0.02154 22 2S 0.05058 0.03537 -0.24276 -0.14069 -0.12058 23 3PX -0.29313 0.23489 -0.08589 -0.01815 0.26964 24 3PY -0.18026 -0.13006 -0.18850 -0.02562 -0.19988 25 3PZ 0.02330 -0.07798 0.53535 -0.28344 0.16613 26 6 H 1S 0.65602 0.06212 -0.02473 -0.07889 -0.01988 27 2S -0.05848 -0.22792 0.09075 -0.14069 -0.11125 28 3PX -0.37243 0.18097 -0.09893 0.03126 -0.02523 29 3PY -0.05257 -0.11702 -0.24242 -0.00291 -0.34381 30 3PZ -0.02694 0.50262 -0.20014 -0.28344 0.15330 31 7 N 1S 0.00000 0.00000 0.00000 0.06454 0.00000 32 2S 0.00000 0.00000 0.00000 0.27941 0.00000 33 2PX -0.23103 0.04270 -0.02178 0.00000 -0.01879 34 2PY -0.07302 -0.02178 -0.04270 0.00000 0.04350 35 2PZ 0.00000 0.00000 0.00000 -0.09250 0.00000 36 3S 0.00000 0.00000 0.00000 -1.53310 -0.00001 37 3PX 0.82568 -0.28390 0.14480 0.00000 -0.22911 38 3PY 0.26096 0.14480 0.28391 0.00000 0.53042 39 3PZ 0.00000 0.00000 0.00000 1.59857 0.00001 40 4XX -0.44633 -0.08387 0.01644 0.43270 -0.07508 41 4YY 0.44633 0.08387 -0.01644 0.43270 0.07508 42 4ZZ 0.00000 0.00000 0.00000 -0.74656 0.00000 43 4XY 0.34071 -0.01898 -0.09684 0.00000 -0.10596 44 4XZ 0.36383 0.30313 -0.15460 0.00000 0.13578 45 4YZ 0.11499 -0.15460 -0.30313 0.00000 -0.31436 46 8 B 1S 0.00000 0.00000 0.00000 -0.09073 0.00000 47 2S 0.00000 0.00000 0.00000 0.25343 0.00000 48 2PX -0.03324 0.07861 -0.04010 0.00000 0.05601 49 2PY -0.01051 -0.04010 -0.07861 0.00000 -0.12968 50 2PZ 0.00000 0.00000 0.00000 0.64865 0.00000 51 3S 0.00000 0.00000 0.00000 2.00524 0.00001 52 3PX -0.27116 -0.26712 0.13623 0.00000 0.17611 53 3PY -0.08571 0.13623 0.26712 0.00000 -0.40768 54 3PZ 0.00000 0.00000 0.00000 0.80134 0.00001 55 4XX -0.06143 -0.00110 0.00022 -0.42670 -0.08914 56 4YY 0.06143 0.00109 -0.00022 -0.42670 0.08915 57 4ZZ 0.00000 0.00000 0.00000 0.67472 0.00000 58 4XY 0.04691 -0.00025 -0.00126 0.00000 -0.12579 59 4XZ -0.15031 -0.13845 0.07060 0.00000 0.17910 60 4YZ -0.04751 0.07061 0.13845 0.00000 -0.41461 46 47 48 49 50 V V V V V Eigenvalues -- 2.44316 2.44821 2.69139 2.69139 2.72394 1 1 H 1S 0.00210 0.06264 0.01840 -0.07428 -0.02199 2 2S -0.00755 -0.03456 -0.09118 0.36799 0.03603 3 3PX 0.41764 -0.08088 0.60523 0.24830 0.01529 4 3PY 0.19124 0.17588 0.33873 -0.13004 -0.03326 5 3PZ -0.01021 0.56919 0.07975 -0.32195 0.07874 6 2 H 1S 0.07741 0.06263 0.05512 0.05308 -0.02199 7 2S -0.27863 -0.03455 -0.27310 -0.26296 0.03603 8 3PX 0.20968 -0.11191 0.30797 -0.51036 0.02116 9 3PY -0.11727 -0.15796 -0.41993 0.16722 0.02988 10 3PZ -0.37847 0.56921 0.23894 0.23005 0.07874 11 3 H 1S -0.07950 0.06264 -0.07353 0.02120 -0.02199 12 2S 0.28617 -0.03458 0.36428 -0.10504 0.03603 13 3PX 0.04651 0.19275 -0.20042 0.12641 -0.03646 14 3PY 0.21708 -0.01793 0.21684 0.67561 0.00339 15 3PZ 0.38879 0.56916 -0.31870 0.09191 0.07874 16 4 H 1S -0.00096 -0.05083 -0.00038 0.00153 -0.00239 17 2S -0.00538 0.04804 0.05985 -0.24156 -0.18820 18 3PX -0.35697 -0.00929 0.18561 0.10014 0.11353 19 3PY -0.16375 0.02026 0.11863 -0.08838 -0.24694 20 3PZ 0.00741 0.01092 -0.03395 0.13706 -0.58581 21 5 H 1S -0.03539 -0.05083 -0.00114 -0.00110 -0.00239 22 2S -0.19808 0.04805 0.17928 0.17261 -0.18820 23 3PX -0.17357 -0.01287 0.07485 -0.18258 0.15710 24 3PY 0.10832 -0.01820 -0.16408 0.02238 0.22179 25 3PZ 0.27293 0.01091 -0.10172 -0.09793 -0.58581 26 6 H 1S 0.03635 -0.05083 0.00152 -0.00044 -0.00239 27 2S 0.20346 0.04802 -0.23912 0.06895 -0.18820 28 3PX -0.02964 0.02219 -0.11461 0.05470 -0.27063 29 3PY -0.18654 -0.00205 0.07320 0.21184 0.02515 30 3PZ -0.28034 0.01094 0.13567 -0.03913 -0.58581 31 7 N 1S 0.00000 -0.01378 0.00000 0.00000 -0.02850 32 2S 0.00000 -0.05286 0.00000 0.00000 0.05513 33 2PX 0.04351 0.00000 -0.11768 0.02240 0.00000 34 2PY 0.01879 0.00000 -0.02240 -0.11768 0.00000 35 2PZ 0.00000 0.03567 0.00000 0.00000 -0.01457 36 3S 0.00001 0.35245 -0.00001 0.00000 0.37231 37 3PX 0.53042 -0.00003 -0.21641 0.04119 0.00000 38 3PY 0.22911 -0.00001 -0.04119 -0.21641 0.00000 39 3PZ 0.00000 -0.06942 0.00000 0.00000 0.69003 40 4XX 0.09177 0.05793 -0.11739 0.05905 -0.38573 41 4YY -0.09176 0.05794 0.11740 -0.05905 -0.38573 42 4ZZ -0.00002 -0.26728 0.00000 0.00000 0.61794 43 4XY -0.08670 0.00000 0.06818 0.13556 0.00000 44 4XZ -0.31436 0.00002 0.04828 -0.00919 0.00000 45 4YZ -0.13578 0.00000 0.00919 0.04828 0.00000 46 8 B 1S 0.00000 0.00105 0.00000 0.00000 -0.01077 47 2S 0.00001 0.23597 -0.00001 0.00000 0.23365 48 2PX -0.12968 0.00001 -0.09725 0.01850 0.00000 49 2PY -0.05601 0.00000 -0.01850 -0.09725 0.00000 50 2PZ 0.00000 -0.06187 0.00000 0.00000 0.00350 51 3S -0.00001 -0.30731 0.00001 0.00000 0.18371 52 3PX -0.40768 0.00003 -0.36788 0.07000 0.00000 53 3PY -0.17610 0.00001 -0.07000 -0.36788 0.00000 54 3PZ -0.00002 -0.42283 0.00000 0.00000 0.07079 55 4XX 0.10892 -0.20896 0.34636 -0.17426 -0.07717 56 4YY -0.10895 -0.20894 -0.34636 0.17426 -0.07717 57 4ZZ 0.00003 0.39053 0.00000 0.00000 -0.21856 58 4XY -0.10294 0.00001 -0.20122 -0.39995 0.00000 59 4XZ -0.41461 0.00003 0.43003 -0.08184 0.00000 60 4YZ -0.17910 0.00001 0.08184 0.43003 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 2.90688 2.90689 3.03973 3.16386 3.21833 1 1 H 1S -0.02453 0.01562 -0.21684 0.07808 -0.48498 2 2S -0.00013 0.00007 -0.37848 0.11656 -0.41200 3 3PX -0.07372 -0.03845 -0.27513 0.09359 -0.38751 4 3PY 0.05843 -0.07644 0.59848 -0.20359 0.77659 5 3PZ -0.16266 0.10355 -0.20146 0.03963 -0.16833 6 2 H 1S -0.00126 -0.02906 -0.21684 0.07808 0.06406 7 2S 0.00000 -0.00015 -0.37848 0.11655 0.05442 8 3PX -0.06710 -0.05462 -0.38073 0.12952 0.00880 9 3PY 0.04227 -0.08305 -0.53750 0.18285 0.13417 10 3PZ -0.00835 -0.19264 -0.20146 0.03963 0.02224 11 3 H 1S 0.02579 0.01344 -0.21684 0.07808 0.42092 12 2S 0.00013 0.00008 -0.37848 0.11655 0.35759 13 3PX -0.08441 -0.05226 0.65586 -0.22311 -0.74570 14 3PY 0.04463 -0.06574 -0.06097 0.02074 0.11216 15 3PZ 0.17100 0.08909 -0.20146 0.03963 0.14609 16 4 H 1S -0.01227 0.00781 -0.10997 -0.38439 -0.43212 17 2S 0.08780 -0.05589 -0.11615 -0.47587 -0.28881 18 3PX 0.34186 0.58246 0.08746 0.26348 0.17072 19 3PY 0.21139 0.23327 -0.19024 -0.57310 -0.49023 20 3PZ 0.36828 -0.23444 0.06953 0.24242 0.12767 21 5 H 1S -0.00063 -0.01453 -0.10997 -0.38439 0.05706 22 2S 0.00450 0.10397 -0.11615 -0.47587 0.03813 23 3PX 0.60417 -0.05995 0.12102 0.36458 -0.14231 24 3PY -0.43102 -0.02903 0.17086 0.51473 0.01719 25 3PZ 0.01889 0.43616 0.06953 0.24242 -0.01686 26 6 H 1S 0.01290 0.00672 -0.10997 -0.38439 0.37505 27 2S -0.09229 -0.04809 -0.11615 -0.47588 0.25067 28 3PX -0.08333 0.03410 -0.20848 -0.62806 0.45363 29 3PY -0.33698 0.65846 0.01938 0.05837 0.03456 30 3PZ -0.38717 -0.20172 0.06953 0.24242 -0.11081 31 7 N 1S 0.00000 0.00000 -0.08112 -0.18252 0.00000 32 2S 0.00000 0.00000 0.28857 0.76959 0.00000 33 2PX 0.06667 0.04301 0.00000 0.00000 0.29902 34 2PY -0.04301 0.06667 0.00000 0.00000 -0.27199 35 2PZ 0.00000 0.00000 0.05152 0.37283 0.00000 36 3S 0.00000 0.00001 0.67688 1.61582 0.00001 37 3PX -0.27530 -0.17762 0.00000 0.00000 0.39111 38 3PY 0.17762 -0.27530 0.00000 0.00000 -0.35576 39 3PZ 0.00000 0.00000 0.01102 0.65031 0.00000 40 4XX -0.60851 -0.18489 -0.13518 -0.01368 -0.26017 41 4YY 0.60851 0.18488 -0.13518 -0.01368 0.26017 42 4ZZ 0.00000 0.00000 -0.10464 -0.90302 0.00000 43 4XY -0.21349 0.70265 0.00000 0.00000 -0.14887 44 4XZ -0.48526 -0.31308 0.00000 0.00000 0.32677 45 4YZ 0.31309 -0.48526 0.00000 0.00000 -0.29723 46 8 B 1S 0.00000 0.00000 -0.10283 0.02799 0.00000 47 2S 0.00000 0.00000 0.85861 -0.44425 0.00000 48 2PX -0.13099 -0.08453 0.00000 0.00000 -0.60403 49 2PY 0.08452 -0.13099 0.00000 0.00000 0.54950 50 2PZ 0.00000 0.00000 -0.33456 0.24943 0.00000 51 3S 0.00000 0.00000 0.58023 0.08976 0.00000 52 3PX 0.09930 0.06406 0.00000 0.00000 -0.23726 53 3PY -0.06406 0.09930 0.00000 0.00000 0.21584 54 3PZ 0.00000 0.00000 -0.15018 0.22972 0.00000 55 4XX -0.07981 -0.02424 0.21100 -0.09320 -0.60780 56 4YY 0.07981 0.02424 0.21100 -0.09320 0.60779 57 4ZZ 0.00000 0.00000 -0.61411 0.48128 0.00000 58 4XY -0.02799 0.09216 0.00000 0.00000 -0.34777 59 4XZ -0.12686 -0.08184 0.00000 0.00000 0.30478 60 4YZ 0.08184 -0.12686 0.00000 0.00000 -0.27727 56 57 58 59 60 V V V V V Eigenvalues -- 3.21833 3.40167 3.40168 3.63740 4.11372 1 1 H 1S -0.20604 -0.27863 0.11710 0.27282 0.01579 2 2S -0.17504 -0.23268 0.09779 -0.29919 0.28249 3 3PX -0.09464 -0.15609 0.16463 0.10441 -0.00556 4 3PY 0.36210 0.43275 -0.13635 -0.22712 0.01210 5 3PZ -0.07151 -0.19587 0.08231 0.06162 -0.00767 6 2 H 1S 0.52302 0.24073 0.18275 0.27282 0.01579 7 2S 0.44432 0.20103 0.15261 -0.29919 0.28249 8 3PX 0.54777 0.17934 0.23909 0.14449 -0.00770 9 3PY 0.75841 0.35830 0.19908 0.20398 -0.01087 10 3PZ 0.18153 0.16922 0.12847 0.06162 -0.00767 11 3 H 1S -0.31698 0.03790 -0.29985 0.27282 0.01579 12 2S -0.26929 0.03165 -0.25040 -0.29918 0.28249 13 3PX 0.56978 -0.05286 0.49235 -0.24890 0.01326 14 3PY 0.00391 0.10504 -0.03312 0.02314 -0.00123 15 3PZ -0.11002 0.02665 -0.21079 0.06162 -0.00767 16 4 H 1S -0.18360 0.87796 -0.36894 0.07929 0.41653 17 2S -0.12271 0.55149 -0.23175 -0.11634 -0.23892 18 3PX 0.19791 -0.38484 0.13129 -0.03676 -0.21914 19 3PY -0.15064 0.80843 -0.35372 0.07997 0.47665 20 3PZ 0.05425 -0.36549 0.15359 0.05137 -0.16669 21 5 H 1S 0.46602 -0.75849 -0.57586 0.07929 0.41652 22 2S 0.31147 -0.47645 -0.36173 -0.11633 -0.23892 23 3PX -0.30950 0.46229 0.31934 -0.05087 -0.30322 24 3PY -0.46367 0.62038 0.49341 -0.07183 -0.42810 25 3PZ -0.13769 0.31575 0.23973 0.05137 -0.16669 26 6 H 1S -0.28242 -0.11947 0.94481 0.07929 0.41653 27 2S -0.18876 -0.07504 0.59348 -0.11634 -0.23892 28 3PX -0.32688 -0.12413 0.95895 0.08763 0.52236 29 3PY 0.13227 -0.01923 -0.09301 -0.00814 -0.04855 30 3PZ 0.08344 0.04973 -0.39331 0.05138 -0.16669 31 7 N 1S 0.00000 0.00000 0.00000 -0.09130 -0.46574 32 2S 0.00000 0.00000 0.00000 0.06466 0.63464 33 2PX -0.27199 -0.02364 0.71373 0.00000 0.00000 34 2PY -0.29902 0.71373 0.02364 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.07316 -0.21435 36 3S 0.00000 0.00000 -0.00001 0.56609 3.47987 37 3PX -0.35576 -0.03148 0.95048 0.00000 0.00000 38 3PY -0.39111 0.95047 0.03148 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.14991 -0.62149 40 4XX 0.12893 0.24827 -0.77205 -0.36754 -1.89670 41 4YY -0.12893 -0.24826 0.77205 -0.36755 -1.89669 42 4ZZ 0.00000 0.00000 0.00000 -0.08642 -1.41049 43 4XY -0.30041 0.89148 0.28667 0.00000 0.00000 44 4XZ -0.29724 -0.02331 0.70401 0.00000 0.00000 45 4YZ -0.32677 0.70401 0.02331 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 -0.47229 0.09966 47 2S 0.00001 0.00001 0.00001 3.87378 -0.62776 48 2PX 0.54950 -0.01376 0.41629 0.00000 0.00000 49 2PY 0.60403 0.41629 0.01376 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00301 -0.11800 51 3S 0.00000 0.00001 0.00001 1.11095 -1.68943 52 3PX 0.21583 -0.00334 0.10132 0.00000 0.00000 53 3PY 0.23726 0.10132 0.00334 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.04407 -0.44213 55 4XX 0.30118 -0.13446 0.41810 -2.28440 0.39091 56 4YY -0.30118 0.13445 -0.41811 -2.28440 0.39091 57 4ZZ 0.00000 0.00000 -0.00001 -2.04139 0.46074 58 4XY -0.70182 -0.48279 -0.15526 0.00000 0.00000 59 4XZ -0.27727 0.00622 -0.18833 0.00000 0.00000 60 4YZ -0.30478 -0.18833 -0.00622 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.20648 2 2S 0.22937 0.25798 3 3PX 0.00258 0.00270 0.00009 4 3PY -0.00561 -0.00587 -0.00007 0.00021 5 3PZ 0.00315 0.00345 0.00004 -0.00009 0.00007 6 2 H 1S -0.01644 -0.03126 -0.00168 -0.00254 -0.00093 7 2S -0.03126 -0.04680 -0.00228 -0.00227 -0.00132 8 3PX -0.00118 -0.00182 0.00001 -0.00004 -0.00003 9 3PY 0.00280 0.00265 0.00001 -0.00017 0.00004 10 3PZ -0.00093 -0.00132 -0.00004 -0.00003 -0.00001 11 3 H 1S -0.01644 -0.03126 0.00302 -0.00038 -0.00093 12 2S -0.03126 -0.04680 0.00320 0.00025 -0.00132 13 3PX -0.00136 -0.00082 -0.00011 0.00011 -0.00001 14 3PY 0.00272 0.00311 0.00006 -0.00005 0.00005 15 3PZ -0.00093 -0.00132 0.00005 0.00001 -0.00001 16 4 H 1S 0.02520 0.03582 0.00016 -0.00036 0.00012 17 2S 0.04210 0.05161 0.00039 -0.00084 0.00026 18 3PX -0.00004 -0.00023 0.00000 0.00000 0.00000 19 3PY 0.00008 0.00051 0.00000 0.00000 -0.00001 20 3PZ 0.00250 0.00329 0.00001 -0.00001 -0.00004 21 5 H 1S -0.01228 -0.01158 -0.00032 0.00024 -0.00038 22 2S -0.00546 -0.00605 -0.00039 -0.00014 -0.00051 23 3PX 0.00045 0.00041 0.00000 -0.00001 0.00001 24 3PY -0.00002 -0.00036 0.00000 0.00000 0.00001 25 3PZ 0.00026 0.00074 -0.00004 0.00001 -0.00009 26 6 H 1S -0.01228 -0.01158 0.00003 0.00040 -0.00038 27 2S -0.00546 -0.00605 0.00036 0.00021 -0.00051 28 3PX -0.00028 0.00000 -0.00001 0.00000 -0.00001 29 3PY -0.00036 -0.00054 0.00000 0.00001 0.00000 30 3PZ 0.00026 0.00074 0.00002 0.00004 -0.00009 31 7 N 1S 0.00815 0.00976 -0.00004 0.00010 -0.00052 32 2S -0.02125 -0.02471 0.00003 -0.00008 0.00102 33 2PX 0.00800 0.01113 0.00016 -0.00009 0.00005 34 2PY -0.01740 -0.02421 -0.00009 0.00032 -0.00012 35 2PZ 0.02695 0.05315 -0.00042 0.00091 -0.00270 36 3S -0.04546 -0.05226 -0.00033 0.00073 0.00133 37 3PX 0.00104 0.00213 0.00018 0.00007 -0.00003 38 3PY -0.00227 -0.00463 0.00007 0.00006 0.00006 39 3PZ 0.02120 0.03800 -0.00020 0.00044 -0.00175 40 4XX -0.00216 -0.00244 -0.00001 0.00009 -0.00005 41 4YY 0.00112 0.00153 -0.00003 0.00000 0.00000 42 4ZZ 0.00335 0.00340 0.00006 -0.00013 -0.00001 43 4XY -0.00221 -0.00267 -0.00004 0.00003 -0.00004 44 4XZ 0.00328 0.00391 -0.00009 -0.00011 0.00006 45 4YZ -0.00713 -0.00850 -0.00011 0.00011 -0.00012 46 8 B 1S -0.06001 -0.04275 -0.00124 0.00270 -0.00068 47 2S 0.09399 0.08604 0.00235 -0.00512 0.00129 48 2PX -0.08579 -0.10024 0.00268 0.00317 -0.00157 49 2PY 0.18663 0.21805 0.00317 -0.00276 0.00342 50 2PZ -0.04907 -0.05712 -0.00068 0.00147 0.00081 51 3S 0.06892 0.06383 0.00161 -0.00350 0.00069 52 3PX -0.03572 -0.04181 0.00110 0.00131 -0.00065 53 3PY 0.07769 0.09094 0.00131 -0.00115 0.00142 54 3PZ -0.01130 -0.01288 -0.00018 0.00040 0.00012 55 4XX -0.00325 -0.00413 0.00016 0.00007 -0.00019 56 4YY 0.01165 0.01330 -0.00003 -0.00035 0.00009 57 4ZZ -0.00641 -0.00761 -0.00008 0.00018 0.00012 58 4XY -0.01003 -0.01173 -0.00024 0.00012 -0.00018 59 4XZ 0.00123 0.00147 -0.00003 -0.00004 0.00002 60 4YZ -0.00268 -0.00319 -0.00004 0.00004 -0.00005 6 7 8 9 10 6 2 H 1S 0.20648 7 2S 0.22937 0.25798 8 3PX 0.00357 0.00373 0.00012 9 3PY 0.00504 0.00527 0.00009 0.00018 10 3PZ 0.00315 0.00345 0.00005 0.00008 0.00007 11 3 H 1S -0.01644 -0.03126 0.00304 -0.00018 -0.00093 12 2S -0.03126 -0.04680 0.00310 -0.00084 -0.00132 13 3PX -0.00184 -0.00138 -0.00014 -0.00009 -0.00001 14 3PY -0.00242 -0.00290 -0.00004 -0.00002 -0.00005 15 3PZ -0.00093 -0.00132 0.00004 -0.00002 -0.00001 16 4 H 1S -0.01228 -0.01158 -0.00036 -0.00018 -0.00038 17 2S -0.00546 -0.00605 -0.00036 0.00021 -0.00051 18 3PX 0.00045 0.00047 0.00001 0.00001 0.00001 19 3PY -0.00006 0.00028 0.00000 -0.00001 -0.00001 20 3PZ 0.00026 0.00074 -0.00004 -0.00001 -0.00009 21 5 H 1S 0.02520 0.03582 0.00023 0.00032 0.00012 22 2S 0.04210 0.05161 0.00053 0.00075 0.00026 23 3PX -0.00005 -0.00032 0.00000 0.00000 0.00001 24 3PY -0.00007 -0.00046 0.00000 0.00000 0.00001 25 3PZ 0.00250 0.00329 0.00001 0.00001 -0.00004 26 6 H 1S -0.01228 -0.01158 -0.00005 -0.00040 -0.00038 27 2S -0.00546 -0.00605 0.00032 -0.00027 -0.00051 28 3PX -0.00021 0.00010 -0.00001 0.00000 -0.00001 29 3PY 0.00040 0.00053 0.00000 0.00001 0.00000 30 3PZ 0.00026 0.00074 0.00001 -0.00004 -0.00009 31 7 N 1S 0.00815 0.00976 -0.00006 -0.00009 -0.00052 32 2S -0.02125 -0.02471 0.00005 0.00007 0.00102 33 2PX 0.01107 0.01540 0.00020 0.00011 0.00007 34 2PY 0.01562 0.02175 0.00011 0.00028 0.00010 35 2PZ 0.02695 0.05315 -0.00058 -0.00082 -0.00270 36 3S -0.04546 -0.05226 -0.00046 -0.00065 0.00133 37 3PX 0.00144 0.00294 0.00015 -0.00008 -0.00004 38 3PY 0.00204 0.00415 -0.00008 0.00009 -0.00006 39 3PZ 0.02120 0.03800 -0.00028 -0.00040 -0.00175 40 4XX -0.00135 -0.00147 -0.00001 -0.00007 -0.00004 41 4YY 0.00032 0.00055 -0.00005 -0.00001 -0.00001 42 4ZZ 0.00335 0.00340 0.00009 0.00012 -0.00001 43 4XY 0.00274 0.00332 0.00004 0.00004 0.00004 44 4XZ 0.00454 0.00541 -0.00004 0.00014 0.00008 45 4YZ 0.00641 0.00763 0.00014 0.00006 0.00011 46 8 B 1S -0.06001 -0.04275 -0.00172 -0.00243 -0.00068 47 2S 0.09399 0.08604 0.00326 0.00460 0.00129 48 2PX -0.11873 -0.13872 0.00135 -0.00394 -0.00218 49 2PY -0.16761 -0.19583 -0.00394 -0.00142 -0.00307 50 2PZ -0.04907 -0.05712 -0.00094 -0.00132 0.00081 51 3S 0.06892 0.06383 0.00223 0.00315 0.00069 52 3PX -0.04943 -0.05785 0.00055 -0.00163 -0.00090 53 3PY -0.06978 -0.08168 -0.00163 -0.00060 -0.00127 54 3PZ -0.01130 -0.01288 -0.00025 -0.00036 0.00012 55 4XX 0.00040 0.00014 0.00022 -0.00006 -0.00012 56 4YY 0.00800 0.00903 -0.00004 0.00031 0.00002 57 4ZZ -0.00641 -0.00761 -0.00011 -0.00016 0.00012 58 4XY 0.01247 0.01458 0.00022 0.00016 0.00023 59 4XZ 0.00170 0.00203 -0.00001 0.00005 0.00003 60 4YZ 0.00241 0.00287 0.00005 0.00002 0.00004 11 12 13 14 15 11 3 H 1S 0.20648 12 2S 0.22937 0.25798 13 3PX -0.00615 -0.00643 0.00024 14 3PY 0.00057 0.00060 -0.00002 0.00006 15 3PZ 0.00315 0.00345 -0.00009 0.00001 0.00007 16 4 H 1S -0.01228 -0.01158 0.00037 0.00016 -0.00038 17 2S -0.00546 -0.00605 0.00007 0.00041 -0.00051 18 3PX -0.00025 -0.00051 0.00000 0.00000 0.00000 19 3PY -0.00038 -0.00018 0.00001 0.00000 -0.00001 20 3PZ 0.00026 0.00074 0.00003 0.00003 -0.00009 21 5 H 1S -0.01228 -0.01158 0.00033 -0.00022 -0.00038 22 2S -0.00546 -0.00605 0.00000 -0.00041 -0.00051 23 3PX -0.00017 -0.00047 0.00000 0.00000 0.00000 24 3PY 0.00042 0.00027 -0.00001 0.00000 0.00001 25 3PZ 0.00026 0.00074 0.00003 -0.00003 -0.00009 26 6 H 1S 0.02520 0.03582 -0.00039 0.00004 0.00012 27 2S 0.04210 0.05161 -0.00092 0.00009 0.00026 28 3PX 0.00009 0.00056 0.00000 0.00000 -0.00001 29 3PY -0.00001 -0.00005 0.00000 0.00000 0.00000 30 3PZ 0.00250 0.00329 -0.00002 0.00000 -0.00004 31 7 N 1S 0.00815 0.00976 0.00010 -0.00001 -0.00052 32 2S -0.02125 -0.02471 -0.00008 0.00001 0.00102 33 2PX -0.01906 -0.02653 0.00036 -0.00002 -0.00013 34 2PY 0.00177 0.00247 -0.00002 0.00012 0.00001 35 2PZ 0.02695 0.05315 0.00100 -0.00009 -0.00270 36 3S -0.04546 -0.05226 0.00080 -0.00007 0.00133 37 3PX -0.00249 -0.00507 0.00004 0.00002 0.00007 38 3PY 0.00023 0.00047 0.00002 0.00021 -0.00001 39 3PZ 0.02120 0.03800 0.00049 -0.00005 -0.00175 40 4XX 0.00196 0.00254 0.00000 -0.00001 0.00002 41 4YY -0.00299 -0.00346 0.00010 0.00000 -0.00006 42 4ZZ 0.00335 0.00340 -0.00015 0.00001 -0.00001 43 4XY -0.00054 -0.00065 0.00001 -0.00004 -0.00001 44 4XZ -0.00782 -0.00931 0.00016 -0.00003 -0.00013 45 4YZ 0.00073 0.00087 -0.00003 -0.00013 0.00001 46 8 B 1S -0.06001 -0.04275 0.00296 -0.00028 -0.00068 47 2S 0.09399 0.08604 -0.00561 0.00052 0.00129 48 2PX 0.20452 0.23895 -0.00414 0.00077 0.00375 49 2PY -0.01901 -0.02221 0.00077 0.00407 -0.00035 50 2PZ -0.04907 -0.05712 0.00161 -0.00015 0.00081 51 3S 0.06892 0.06383 -0.00384 0.00036 0.00069 52 3PX 0.08514 0.09966 -0.00172 0.00032 0.00155 53 3PY -0.00792 -0.00926 0.00032 0.00167 -0.00014 54 3PZ -0.01130 -0.01288 0.00044 -0.00004 0.00012 55 4XX 0.01545 0.01774 -0.00038 -0.00001 0.00016 56 4YY -0.00705 -0.00857 0.00008 0.00003 -0.00025 57 4ZZ -0.00641 -0.00761 0.00020 -0.00002 0.00012 58 4XY -0.00244 -0.00285 0.00003 -0.00026 -0.00004 59 4XZ -0.00294 -0.00350 0.00006 -0.00001 -0.00005 60 4YZ 0.00027 0.00033 -0.00001 -0.00005 0.00000 16 17 18 19 20 16 4 H 1S 0.20934 17 2S 0.10660 0.06740 18 3PX -0.00478 -0.00178 0.00042 19 3PY 0.01039 0.00386 -0.00025 0.00084 20 3PZ -0.00284 -0.00007 0.00006 -0.00014 0.00048 21 5 H 1S -0.02914 -0.03426 0.00396 0.00569 0.00208 22 2S -0.03426 -0.01877 0.00328 0.00116 0.00248 23 3PX 0.00284 0.00301 0.00010 -0.00021 -0.00012 24 3PY -0.00633 -0.00174 0.00005 -0.00072 0.00006 25 3PZ 0.00208 0.00248 -0.00013 -0.00003 0.00034 26 6 H 1S -0.02914 -0.03426 -0.00690 0.00070 0.00208 27 2S -0.03426 -0.01877 -0.00302 -0.00173 0.00248 28 3PX 0.00295 -0.00064 -0.00045 0.00053 0.00003 29 3PY -0.00628 -0.00342 0.00026 -0.00017 0.00013 30 3PZ 0.00208 0.00248 0.00011 0.00008 0.00034 31 7 N 1S -0.05043 0.00127 0.00304 -0.00661 0.00343 32 2S 0.10513 -0.00620 -0.00617 0.01343 -0.00734 33 2PX 0.11728 0.06805 0.00851 0.00824 -0.00257 34 2PY -0.25510 -0.14801 0.00824 -0.00563 0.00558 35 2PZ 0.10051 0.07383 -0.00392 0.00852 0.01331 36 3S 0.09457 -0.02101 -0.00588 0.01279 -0.01000 37 3PX 0.05924 0.03402 0.00432 0.00419 -0.00134 38 3PY -0.12884 -0.07399 0.00419 -0.00286 0.00291 39 3PZ 0.05931 0.04805 -0.00221 0.00480 0.00892 40 4XX -0.00719 -0.00316 -0.00003 -0.00053 0.00020 41 4YY 0.00264 0.00285 0.00028 -0.00003 0.00002 42 4ZZ -0.00170 0.00091 0.00011 -0.00024 0.00024 43 4XY -0.00662 -0.00405 0.00031 -0.00009 0.00012 44 4XZ 0.00532 0.00343 0.00037 0.00035 -0.00008 45 4YZ -0.01158 -0.00746 0.00035 -0.00024 0.00017 46 8 B 1S 0.00609 0.00090 -0.00028 0.00061 0.00057 47 2S -0.00796 0.00521 0.00025 -0.00053 -0.00113 48 2PX -0.00986 -0.01569 -0.00012 -0.00002 -0.00097 49 2PY 0.02145 0.03414 -0.00003 -0.00008 0.00211 50 2PZ -0.01759 -0.03268 0.00031 -0.00068 -0.00634 51 3S -0.01429 0.00645 0.00075 -0.00164 0.00048 52 3PX -0.00913 -0.00941 -0.00042 -0.00037 -0.00029 53 3PY 0.01987 0.02047 -0.00037 0.00021 0.00063 54 3PZ -0.00836 -0.00717 0.00033 -0.00072 -0.00110 55 4XX -0.00062 0.00052 -0.00003 -0.00002 0.00038 56 4YY 0.00245 0.00402 0.00002 0.00005 0.00051 57 4ZZ -0.00023 -0.00426 -0.00008 0.00017 -0.00094 58 4XY -0.00206 -0.00236 0.00005 -0.00001 -0.00009 59 4XZ 0.00201 0.00129 0.00014 0.00013 -0.00003 60 4YZ -0.00437 -0.00281 0.00013 -0.00009 0.00006 21 22 23 24 25 21 5 H 1S 0.20934 22 2S 0.10660 0.06740 23 3PX -0.00661 -0.00246 0.00052 24 3PY -0.00933 -0.00347 0.00031 0.00073 25 3PZ -0.00284 -0.00007 0.00009 0.00013 0.00048 26 6 H 1S -0.02914 -0.03426 -0.00691 0.00058 0.00208 27 2S -0.03426 -0.01877 -0.00264 0.00226 0.00248 28 3PX 0.00406 0.00001 -0.00058 -0.00045 0.00001 29 3PY 0.00562 0.00348 -0.00019 -0.00004 -0.00013 30 3PZ 0.00208 0.00248 0.00009 -0.00009 0.00034 31 7 N 1S -0.05043 0.00127 0.00420 0.00593 0.00343 32 2S 0.10513 -0.00620 -0.00854 -0.01206 -0.00734 33 2PX 0.16228 0.09416 0.00504 -0.01024 -0.00355 34 2PY 0.22911 0.13294 -0.01024 -0.00217 -0.00501 35 2PZ 0.10051 0.07383 -0.00542 -0.00765 0.01331 36 3S 0.09457 -0.02101 -0.00813 -0.01148 -0.01000 37 3PX 0.08196 0.04707 0.00256 -0.00520 -0.00185 38 3PY 0.11572 0.06646 -0.00520 -0.00110 -0.00261 39 3PZ 0.05931 0.04805 -0.00306 -0.00432 0.00892 40 4XX -0.00478 -0.00168 -0.00002 0.00049 0.00016 41 4YY 0.00023 0.00138 0.00038 0.00001 0.00006 42 4ZZ -0.00170 0.00091 0.00015 0.00021 0.00024 43 4XY 0.00822 0.00503 -0.00025 -0.00015 -0.00015 44 4XZ 0.00737 0.00475 0.00022 -0.00044 -0.00011 45 4YZ 0.01040 0.00670 -0.00044 -0.00009 -0.00015 46 8 B 1S 0.00609 0.00090 -0.00039 -0.00054 0.00057 47 2S -0.00796 0.00521 0.00034 0.00048 -0.00113 48 2PX -0.01365 -0.02172 -0.00011 0.00003 -0.00134 49 2PY -0.01927 -0.03066 0.00003 -0.00009 -0.00189 50 2PZ -0.01759 -0.03268 0.00043 0.00061 -0.00634 51 3S -0.01429 0.00645 0.00104 0.00147 0.00048 52 3PX -0.01264 -0.01302 -0.00026 0.00046 -0.00040 53 3PY -0.01784 -0.01839 0.00046 0.00006 -0.00056 54 3PZ -0.00836 -0.00717 0.00046 0.00065 -0.00110 55 4XX 0.00014 0.00138 -0.00004 0.00003 0.00041 56 4YY 0.00170 0.00316 0.00003 -0.00005 0.00048 57 4ZZ -0.00023 -0.00426 -0.00011 -0.00015 -0.00094 58 4XY 0.00256 0.00293 -0.00004 -0.00002 0.00011 59 4XZ 0.00278 0.00179 0.00008 -0.00016 -0.00004 60 4YZ 0.00392 0.00253 -0.00016 -0.00003 -0.00006 26 27 28 29 30 26 6 H 1S 0.20934 27 2S 0.10660 0.06740 28 3PX 0.01139 0.00423 0.00095 29 3PY -0.00106 -0.00039 -0.00006 0.00031 30 3PZ -0.00284 -0.00007 -0.00015 0.00001 0.00048 31 7 N 1S -0.05043 0.00127 -0.00724 0.00067 0.00343 32 2S 0.10513 -0.00620 0.01472 -0.00137 -0.00734 33 2PX -0.27956 -0.16221 -0.00924 0.00200 0.00612 34 2PY 0.02598 0.01508 0.00200 0.01211 -0.00057 35 2PZ 0.10051 0.07383 0.00934 -0.00087 0.01331 36 3S 0.09457 -0.02101 0.01401 -0.00130 -0.01000 37 3PX -0.14120 -0.08109 -0.00470 0.00102 0.00319 38 3PY 0.01312 0.00754 0.00102 0.00615 -0.00030 39 3PZ 0.05931 0.04805 0.00527 -0.00049 0.00892 40 4XX 0.00515 0.00439 -0.00006 0.00007 -0.00003 41 4YY -0.00969 -0.00469 -0.00055 -0.00001 0.00024 42 4ZZ -0.00170 0.00091 -0.00026 0.00002 0.00024 43 4XY -0.00161 -0.00098 -0.00002 0.00037 0.00003 44 4XZ -0.01269 -0.00818 -0.00039 0.00009 0.00018 45 4YZ 0.00118 0.00076 0.00009 0.00052 -0.00002 46 8 B 1S 0.00609 0.00090 0.00066 -0.00006 0.00057 47 2S -0.00796 0.00521 -0.00058 0.00005 -0.00113 48 2PX 0.02351 0.03741 -0.00007 -0.00001 0.00231 49 2PY -0.00219 -0.00348 -0.00001 -0.00013 -0.00021 50 2PZ -0.01759 -0.03268 -0.00075 0.00007 -0.00634 51 3S -0.01429 0.00645 -0.00179 0.00017 0.00048 52 3PX 0.02177 0.02243 0.00037 -0.00009 0.00069 53 3PY -0.00202 -0.00209 -0.00009 -0.00058 -0.00006 54 3PZ -0.00836 -0.00717 -0.00079 0.00007 -0.00110 55 4XX 0.00323 0.00491 0.00004 0.00001 0.00055 56 4YY -0.00140 -0.00037 -0.00002 -0.00001 0.00034 57 4ZZ -0.00023 -0.00426 0.00018 -0.00002 -0.00094 58 4XY -0.00050 -0.00057 0.00000 0.00006 -0.00002 59 4XZ -0.00479 -0.00308 -0.00015 0.00003 0.00007 60 4YZ 0.00044 0.00029 0.00003 0.00020 -0.00001 31 32 33 34 35 31 7 N 1S 2.05990 32 2S -0.11908 0.39922 33 2PX 0.00000 0.00000 0.50013 34 2PY 0.00000 0.00000 0.00000 0.50013 35 2PZ 0.02360 -0.05704 0.00000 0.00000 0.60319 36 3S -0.19342 0.43027 0.00000 0.00000 -0.15930 37 3PX 0.00000 0.00000 0.25384 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.25384 0.00000 39 3PZ 0.02274 -0.05655 0.00000 0.00000 0.39001 40 4XX -0.01283 -0.00810 -0.01260 0.00360 -0.00026 41 4YY -0.01283 -0.00810 0.01260 -0.00360 -0.00026 42 4ZZ -0.01262 -0.00968 0.00000 0.00000 0.00466 43 4XY 0.00000 0.00000 0.00415 0.01455 0.00000 44 4XZ 0.00000 0.00000 0.02150 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.02150 0.00000 46 8 B 1S 0.00530 -0.00839 0.00000 0.00000 0.05032 47 2S -0.00547 0.00530 0.00000 0.00000 -0.05971 48 2PX 0.00000 0.00000 -0.00687 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00687 0.00000 50 2PZ -0.04215 0.09618 0.00000 0.00000 -0.23150 51 3S 0.01687 -0.04282 0.00000 0.00000 -0.01654 52 3PX 0.00000 0.00000 -0.02444 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.02444 0.00000 54 3PZ -0.00198 0.00467 0.00000 0.00000 -0.04907 55 4XX 0.00327 -0.00739 -0.00216 0.00062 0.01550 56 4YY 0.00327 -0.00739 0.00216 -0.00062 0.01550 57 4ZZ -0.00805 0.01974 0.00000 0.00000 -0.03040 58 4XY 0.00000 0.00000 0.00071 0.00249 0.00000 59 4XZ 0.00000 0.00000 0.00811 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00811 0.00000 36 37 38 39 40 36 3S 0.48804 37 3PX 0.00000 0.12919 38 3PY 0.00000 0.00000 0.12919 39 3PZ -0.12474 0.00000 0.00000 0.25332 40 4XX -0.00772 -0.00630 0.00180 0.00018 0.00067 41 4YY -0.00772 0.00630 -0.00180 0.00018 -0.00007 42 4ZZ -0.01138 0.00000 0.00000 0.00360 0.00026 43 4XY 0.00000 0.00208 0.00728 0.00000 0.00000 44 4XZ 0.00000 0.01057 0.00000 0.00000 -0.00063 45 4YZ 0.00000 0.00000 0.01057 0.00000 0.00018 46 8 B 1S 0.00624 0.00000 0.00000 0.02577 0.00061 47 2S -0.01654 0.00000 0.00000 -0.03388 -0.00149 48 2PX 0.00000 0.00653 0.00000 0.00000 0.00286 49 2PY 0.00000 0.00000 0.00653 0.00000 -0.00082 50 2PZ 0.15154 0.00000 0.00000 -0.15520 -0.00079 51 3S -0.06513 0.00000 0.00000 -0.00494 -0.00016 52 3PX 0.00000 -0.00828 0.00000 0.00000 0.00172 53 3PY 0.00000 0.00000 -0.00828 0.00000 -0.00049 54 3PZ 0.01602 0.00000 0.00000 -0.03219 0.00017 55 4XX -0.01146 -0.00056 0.00016 0.01052 0.00027 56 4YY -0.01146 0.00056 -0.00016 0.01052 -0.00015 57 4ZZ 0.02725 0.00000 0.00000 -0.02068 -0.00025 58 4XY 0.00000 0.00019 0.00065 0.00000 0.00000 59 4XZ 0.00000 0.00399 0.00000 0.00000 -0.00024 60 4YZ 0.00000 0.00000 0.00399 0.00000 0.00007 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00026 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00063 0.00000 0.00021 0.00126 45 4YZ -0.00018 0.00000 0.00073 0.00000 0.00126 46 8 B 1S 0.00061 -0.00368 0.00000 0.00000 0.00000 47 2S -0.00149 0.00422 0.00000 0.00000 0.00000 48 2PX -0.00286 0.00000 -0.00094 -0.01004 0.00000 49 2PY 0.00082 0.00000 -0.00330 0.00000 -0.01004 50 2PZ -0.00079 -0.00516 0.00000 0.00000 0.00000 51 3S -0.00016 0.00420 0.00000 0.00000 0.00000 52 3PX -0.00172 0.00000 -0.00057 -0.00507 0.00000 53 3PY 0.00049 0.00000 -0.00199 0.00000 -0.00507 54 3PZ 0.00017 -0.00082 0.00000 0.00000 0.00000 55 4XX -0.00015 0.00042 0.00000 -0.00061 0.00017 56 4YY 0.00027 0.00042 0.00000 0.00061 -0.00017 57 4ZZ -0.00025 -0.00081 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00028 0.00020 0.00071 59 4XZ 0.00024 0.00000 0.00008 0.00047 0.00000 60 4YZ -0.00007 0.00000 0.00028 0.00000 0.00047 46 47 48 49 50 46 8 B 1S 2.04320 47 2S 0.00085 0.17996 48 2PX 0.00000 0.00000 0.28467 49 2PY 0.00000 0.00000 0.00000 0.28467 50 2PZ 0.02173 -0.03797 0.00000 0.00000 0.12513 51 3S -0.12657 0.11581 0.00000 0.00000 -0.04473 52 3PX 0.00000 0.00000 0.11766 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.11766 0.00000 54 3PZ 0.00331 -0.01109 0.00000 0.00000 0.02458 55 4XX -0.02048 0.00301 0.01518 -0.00433 -0.00913 56 4YY -0.02048 0.00301 -0.01518 0.00433 -0.00913 57 4ZZ -0.01633 -0.00542 0.00000 0.00000 0.01752 58 4XY 0.00000 0.00000 -0.00501 -0.01753 0.00000 59 4XZ 0.00000 0.00000 -0.00377 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00377 0.00000 51 52 53 54 55 51 3S 0.08854 52 3PX 0.00000 0.04956 53 3PY 0.00000 0.00000 0.04956 54 3PZ -0.00962 0.00000 0.00000 0.00548 55 4XX 0.00461 0.00635 -0.00181 -0.00176 0.00173 56 4YY 0.00461 -0.00635 0.00181 -0.00176 -0.00004 57 4ZZ -0.00574 0.00000 0.00000 0.00319 -0.00111 58 4XY 0.00000 -0.00209 -0.00733 0.00000 0.00000 59 4XZ 0.00000 -0.00191 0.00000 0.00000 -0.00023 60 4YZ 0.00000 0.00000 -0.00191 0.00000 0.00007 56 57 58 59 60 56 4YY 0.00173 57 4ZZ -0.00111 0.00275 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00023 0.00000 0.00008 0.00018 60 4YZ -0.00007 0.00000 0.00027 0.00000 0.00018 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.20648 2 2S 0.15100 0.25798 3 3PX 0.00000 0.00000 0.00009 4 3PY 0.00000 0.00000 0.00000 0.00021 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 6 2 H 1S -0.00010 -0.00300 0.00000 0.00002 0.00000 7 2S -0.00300 -0.01431 0.00001 0.00016 0.00000 8 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 9 3PY 0.00002 0.00019 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00010 -0.00300 0.00001 0.00000 0.00000 12 2S -0.00300 -0.01431 0.00019 -0.00001 0.00000 13 3PX 0.00001 0.00005 0.00000 0.00000 0.00000 14 3PY 0.00001 0.00013 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00023 0.00000 0.00000 0.00000 17 2S 0.00026 0.00293 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 22 2S -0.00016 -0.00090 0.00000 0.00000 -0.00001 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 27 2S -0.00016 -0.00090 0.00000 0.00000 -0.00001 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00143 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00014 0.00000 0.00000 0.00000 34 2PY -0.00002 -0.00064 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00261 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 0.00000 -0.00001 0.00004 37 3PX -0.00002 -0.00014 0.00000 0.00000 0.00000 38 3PY -0.00011 -0.00065 0.00000 0.00000 0.00000 39 3PZ -0.00194 -0.00994 0.00000 0.00002 0.00011 40 4XX 0.00000 -0.00013 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00009 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00001 0.00006 0.00000 0.00000 0.00000 45 4YZ 0.00003 0.00030 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00002 -0.00008 -0.00001 47 2S 0.02548 0.04448 0.00023 0.00108 0.00008 48 2PX 0.01361 0.01465 0.00018 0.00050 0.00007 49 2PY 0.06439 0.06931 0.00050 0.00057 0.00034 50 2PZ 0.00486 0.00521 0.00003 0.00015 0.00009 51 3S 0.02294 0.04356 0.00008 0.00040 0.00002 52 3PX 0.00663 0.01051 0.00014 0.00009 0.00001 53 3PY 0.03136 0.04975 0.00009 -0.00001 0.00006 54 3PZ 0.00131 0.00202 0.00000 0.00002 0.00002 55 4XX -0.00050 -0.00151 -0.00001 -0.00001 -0.00001 56 4YY 0.00441 0.00587 -0.00001 0.00008 0.00001 57 4ZZ -0.00074 -0.00269 0.00000 -0.00002 -0.00001 58 4XY 0.00229 0.00089 -0.00002 0.00003 0.00002 59 4XZ 0.00008 0.00003 0.00000 0.00000 0.00000 60 4YZ 0.00038 0.00015 0.00000 0.00001 -0.00001 6 7 8 9 10 6 2 H 1S 0.20648 7 2S 0.15100 0.25798 8 3PX 0.00000 0.00000 0.00012 9 3PY 0.00000 0.00000 0.00000 0.00018 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 11 3 H 1S -0.00010 -0.00300 0.00002 0.00000 0.00000 12 2S -0.00300 -0.01431 0.00020 -0.00002 0.00000 13 3PX 0.00001 0.00009 0.00000 0.00000 0.00000 14 3PY 0.00001 0.00009 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 17 2S -0.00016 -0.00090 0.00000 0.00000 -0.00001 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00023 0.00000 0.00000 0.00000 22 2S 0.00026 0.00293 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 27 2S -0.00016 -0.00090 0.00000 0.00000 -0.00001 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00143 0.00000 0.00000 0.00000 33 2PX -0.00001 -0.00026 0.00000 0.00000 0.00000 34 2PY -0.00002 -0.00052 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00261 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 0.00000 -0.00001 0.00004 37 3PX -0.00005 -0.00026 0.00000 0.00000 0.00000 38 3PY -0.00009 -0.00053 0.00000 0.00000 0.00000 39 3PZ -0.00194 -0.00994 0.00001 0.00002 0.00011 40 4XX 0.00000 -0.00008 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 44 4XZ 0.00001 0.00012 0.00000 0.00000 0.00000 45 4YZ 0.00003 0.00024 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00003 -0.00007 -0.00001 47 2S 0.02548 0.04448 0.00044 0.00087 0.00008 48 2PX 0.02606 0.02805 0.00000 0.00078 0.00014 49 2PY 0.05194 0.05590 0.00078 0.00020 0.00027 50 2PZ 0.00486 0.00521 0.00006 0.00012 0.00009 51 3S 0.02294 0.04356 0.00016 0.00032 0.00002 52 3PX 0.01269 0.02014 0.00005 0.00014 0.00002 53 3PY 0.02530 0.04013 0.00014 -0.00002 0.00005 54 3PZ 0.00131 0.00202 0.00001 0.00001 0.00002 55 4XX 0.00008 0.00006 0.00000 -0.00001 -0.00001 56 4YY 0.00259 0.00382 -0.00001 0.00004 0.00000 57 4ZZ -0.00074 -0.00269 -0.00001 -0.00002 -0.00001 58 4XY 0.00353 0.00138 0.00001 0.00004 0.00003 59 4XZ 0.00015 0.00006 0.00000 0.00001 0.00000 60 4YZ 0.00031 0.00012 0.00001 0.00000 -0.00001 11 12 13 14 15 11 3 H 1S 0.20648 12 2S 0.15100 0.25798 13 3PX 0.00000 0.00000 0.00024 14 3PY 0.00000 0.00000 0.00000 0.00006 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 16 4 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 17 2S -0.00016 -0.00090 0.00000 0.00000 -0.00001 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 22 2S -0.00016 -0.00090 0.00000 0.00000 -0.00001 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00023 0.00000 0.00000 0.00000 27 2S 0.00026 0.00293 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00143 0.00000 0.00000 0.00000 33 2PX -0.00003 -0.00077 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00261 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 37 3PX -0.00013 -0.00078 0.00000 0.00000 0.00000 38 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 39 3PZ -0.00194 -0.00994 0.00002 0.00000 0.00011 40 4XX 0.00000 0.00016 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00017 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00004 0.00036 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00010 0.00000 -0.00001 47 2S 0.02548 0.04448 0.00129 0.00001 0.00008 48 2PX 0.07733 0.08323 0.00114 0.00003 0.00041 49 2PY 0.00067 0.00072 0.00003 0.00056 0.00000 50 2PZ 0.00486 0.00521 0.00018 0.00000 0.00009 51 3S 0.02294 0.04356 0.00048 0.00000 0.00002 52 3PX 0.03766 0.05975 0.00003 0.00001 0.00007 53 3PY 0.00033 0.00052 0.00001 0.00026 0.00000 54 3PZ 0.00131 0.00202 0.00002 0.00000 0.00002 55 4XX 0.00674 0.00817 0.00013 0.00000 0.00003 56 4YY -0.00067 -0.00297 -0.00001 0.00000 -0.00001 57 4ZZ -0.00074 -0.00269 -0.00002 0.00000 -0.00001 58 4XY 0.00013 0.00005 0.00000 -0.00007 0.00000 59 4XZ 0.00046 0.00018 0.00001 0.00000 -0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 H 1S 0.20934 17 2S 0.07017 0.06740 18 3PX 0.00000 0.00000 0.00042 19 3PY 0.00000 0.00000 0.00000 0.00084 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 21 5 H 1S -0.00092 -0.00633 0.00001 0.00021 0.00000 22 2S -0.00633 -0.00860 0.00004 0.00013 0.00000 23 3PX -0.00001 -0.00003 0.00000 0.00000 0.00000 24 3PY 0.00023 0.00020 0.00000 0.00003 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00092 -0.00633 0.00021 0.00002 0.00000 27 2S -0.00633 -0.00860 0.00029 -0.00012 0.00000 28 3PX 0.00009 -0.00006 0.00001 0.00001 0.00000 29 3PY 0.00013 0.00023 0.00001 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S -0.00171 0.00010 -0.00006 -0.00029 -0.00006 32 2S 0.02712 -0.00262 0.00077 0.00364 0.00084 33 2PX 0.01482 0.00517 0.00057 0.00144 0.00019 34 2PY 0.07011 0.02446 0.00144 0.00132 0.00090 35 2PZ 0.01167 0.00516 0.00029 0.00137 0.00105 36 3S 0.03833 -0.01475 0.00049 0.00231 0.00076 37 3PX 0.01278 0.00713 0.00083 0.00044 0.00006 38 3PY 0.06047 0.03376 0.00044 -0.00004 0.00028 39 3PZ 0.01176 0.00926 0.00010 0.00046 0.00178 40 4XX -0.00143 -0.00123 0.00000 -0.00011 -0.00002 41 4YY 0.00108 0.00123 -0.00007 -0.00001 0.00000 42 4ZZ -0.00032 0.00035 -0.00001 -0.00005 0.00001 43 4XY 0.00140 0.00018 -0.00004 0.00002 0.00002 44 4XZ 0.00047 0.00006 0.00002 0.00005 -0.00001 45 4YZ 0.00225 0.00030 0.00005 0.00004 -0.00003 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00005 -0.00043 0.00000 0.00000 0.00001 49 2PY -0.00026 -0.00204 0.00000 0.00000 0.00003 50 2PZ -0.00050 -0.00459 0.00000 -0.00001 0.00018 51 3S -0.00121 0.00178 -0.00001 -0.00004 -0.00002 52 3PX -0.00035 -0.00078 -0.00001 0.00000 0.00001 53 3PY -0.00166 -0.00368 0.00000 0.00000 0.00003 54 3PZ -0.00164 -0.00303 -0.00001 -0.00004 0.00010 55 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00033 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 59 4XZ 0.00001 0.00003 0.00000 0.00000 0.00000 60 4YZ 0.00006 0.00014 0.00000 0.00000 0.00000 21 22 23 24 25 21 5 H 1S 0.20934 22 2S 0.07017 0.06740 23 3PX 0.00000 0.00000 0.00052 24 3PY 0.00000 0.00000 0.00000 0.00073 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 26 6 H 1S -0.00092 -0.00633 0.00023 -0.00001 0.00000 27 2S -0.00633 -0.00860 0.00028 -0.00011 0.00000 28 3PX 0.00014 0.00000 0.00002 0.00001 0.00000 29 3PY 0.00009 0.00017 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S -0.00171 0.00010 -0.00012 -0.00023 -0.00006 32 2S 0.02712 -0.00262 0.00147 0.00294 0.00084 33 2PX 0.02837 0.00990 -0.00004 0.00223 0.00036 34 2PY 0.05656 0.01973 0.00223 0.00035 0.00073 35 2PZ 0.01167 0.00516 0.00056 0.00111 0.00105 36 3S 0.03833 -0.01475 0.00094 0.00187 0.00076 37 3PX 0.02447 0.01366 0.00038 0.00068 0.00011 38 3PY 0.04878 0.02723 0.00068 -0.00006 0.00023 39 3PZ 0.01176 0.00926 0.00019 0.00037 0.00178 40 4XX -0.00120 -0.00067 0.00000 -0.00013 -0.00002 41 4YY 0.00008 0.00058 -0.00011 0.00000 -0.00001 42 4ZZ -0.00032 0.00035 -0.00002 -0.00004 0.00001 43 4XY 0.00216 0.00027 0.00000 0.00003 0.00003 44 4XZ 0.00091 0.00012 0.00000 0.00008 -0.00001 45 4YZ 0.00181 0.00024 0.00008 0.00001 -0.00002 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00010 -0.00083 0.00000 0.00000 0.00001 49 2PY -0.00021 -0.00165 0.00000 0.00000 0.00002 50 2PZ -0.00050 -0.00459 0.00000 -0.00001 0.00018 51 3S -0.00121 0.00178 -0.00001 -0.00003 -0.00002 52 3PX -0.00067 -0.00149 -0.00001 -0.00001 0.00001 53 3PY -0.00134 -0.00297 -0.00001 0.00000 0.00003 54 3PZ -0.00164 -0.00303 -0.00002 -0.00003 0.00010 55 4XX 0.00000 0.00010 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00025 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00001 0.00004 0.00000 0.00000 0.00000 59 4XZ 0.00002 0.00006 0.00000 0.00000 0.00000 60 4YZ 0.00004 0.00012 0.00000 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.20934 27 2S 0.07017 0.06740 28 3PX 0.00000 0.00000 0.00095 29 3PY 0.00000 0.00000 0.00000 0.00031 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 31 7 N 1S -0.00171 0.00010 -0.00035 0.00000 -0.00006 32 2S 0.02712 -0.00262 0.00438 0.00004 0.00084 33 2PX 0.08421 0.02938 0.00287 0.00009 0.00108 34 2PY 0.00073 0.00025 0.00009 0.00173 0.00001 35 2PZ 0.01167 0.00516 0.00165 0.00001 0.00105 36 3S 0.03833 -0.01475 0.00278 0.00002 0.00076 37 3PX 0.07263 0.04054 0.00016 0.00003 0.00034 38 3PY 0.00063 0.00035 0.00003 0.00147 0.00000 39 3PZ 0.01176 0.00926 0.00056 0.00000 0.00178 40 4XX 0.00237 0.00194 -0.00002 0.00000 0.00001 41 4YY -0.00141 -0.00177 -0.00008 0.00000 -0.00001 42 4ZZ -0.00032 0.00035 -0.00006 0.00000 0.00001 43 4XY 0.00008 0.00001 0.00000 -0.00012 0.00000 44 4XZ 0.00270 0.00036 0.00010 0.00000 -0.00003 45 4YZ 0.00002 0.00000 0.00000 0.00006 0.00000 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00031 -0.00245 0.00000 0.00000 0.00003 49 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 50 2PZ -0.00050 -0.00459 -0.00001 0.00000 0.00018 51 3S -0.00121 0.00178 -0.00004 0.00000 -0.00002 52 3PX -0.00199 -0.00442 0.00000 0.00000 0.00004 53 3PY -0.00002 -0.00004 0.00000 -0.00002 0.00000 54 3PZ -0.00164 -0.00303 -0.00005 0.00000 0.00010 55 4XX 0.00002 0.00041 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00007 0.00017 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 N 1S 2.05990 32 2S -0.02646 0.39922 33 2PX 0.00000 0.00000 0.50013 34 2PY 0.00000 0.00000 0.00000 0.50013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60319 36 3S -0.03324 0.33368 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20253 40 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00001 0.00000 0.00000 -0.00022 47 2S -0.00005 0.00051 0.00000 0.00000 0.00733 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00095 0.01641 0.00000 0.00000 0.04464 51 3S 0.00059 -0.00896 0.00000 0.00000 0.00209 52 3PX 0.00000 0.00000 -0.00275 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00275 0.00000 54 3PZ -0.00015 0.00186 0.00000 0.00000 0.00655 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00050 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00050 57 4ZZ -0.00014 0.00362 0.00000 0.00000 0.00747 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00061 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 36 37 38 39 40 36 3S 0.48804 37 3PX 0.00000 0.12919 38 3PY 0.00000 0.00000 0.12919 39 3PZ 0.00000 0.00000 0.00000 0.25332 40 4XX -0.00517 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00517 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00763 0.00000 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00024 0.00000 0.00000 -0.00274 0.00000 47 2S -0.00443 0.00000 0.00000 0.01615 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 50 2PZ 0.04508 0.00000 0.00000 0.05586 -0.00010 51 3S -0.02822 0.00000 0.00000 0.00232 -0.00003 52 3PX 0.00000 -0.00347 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00347 0.00000 0.00000 54 3PZ 0.00974 0.00000 0.00000 0.00775 0.00006 55 4XX -0.00170 0.00000 0.00000 -0.00335 0.00001 56 4YY -0.00170 0.00000 0.00000 -0.00335 0.00000 57 4ZZ 0.00849 0.00000 0.00000 0.00916 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00078 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00009 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00100 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00100 50 2PZ -0.00010 -0.00161 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00052 54 3PZ 0.00006 -0.00031 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 B 1S 2.04320 47 2S 0.00019 0.17996 48 2PX 0.00000 0.00000 0.28467 49 2PY 0.00000 0.00000 0.00000 0.28467 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12513 51 3S -0.02515 0.09818 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07338 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07338 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 55 4XX -0.00186 0.00217 0.00000 0.00000 0.00000 56 4YY -0.00186 0.00217 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00392 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08854 52 3PX 0.00000 0.04956 53 3PY 0.00000 0.00000 0.04956 54 3PZ 0.00000 0.00000 0.00000 0.00548 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00173 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00173 57 4ZZ -0.00037 0.00275 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 Gross orbital populations: 1 1 1 H 1S 0.52238 2 2S 0.58904 3 3PX 0.00152 4 3PY 0.00318 5 3PZ 0.00090 6 2 H 1S 0.52238 7 2S 0.58904 8 3PX 0.00193 9 3PY 0.00278 10 3PZ 0.00090 11 3 H 1S 0.52238 12 2S 0.58904 13 3PX 0.00361 14 3PY 0.00110 15 3PZ 0.00090 16 4 H 1S 0.50809 17 2S 0.16557 18 3PX 0.00575 19 3PY 0.01166 20 3PZ 0.00657 21 5 H 1S 0.50809 22 2S 0.16557 23 3PX 0.00720 24 3PY 0.01021 25 3PZ 0.00657 26 6 H 1S 0.50809 27 2S 0.16557 28 3PX 0.01317 29 3PY 0.00424 30 3PZ 0.00657 31 7 N 1S 1.99170 32 2S 0.78801 33 2PX 0.80892 34 2PY 0.80892 35 2PZ 0.92321 36 3S 0.84709 37 3PX 0.43251 38 3PY 0.43251 39 3PZ 0.57255 40 4XX -0.01098 41 4YY -0.01098 42 4ZZ -0.01309 43 4XY 0.00459 44 4XZ 0.00811 45 4YZ 0.00811 46 8 B 1S 1.99158 47 2S 0.51470 48 2PX 0.60212 49 2PY 0.60212 50 2PZ 0.31595 51 3S 0.33511 52 3PX 0.25552 53 3PY 0.25552 54 3PZ 0.04263 55 4XX 0.01261 56 4YY 0.01261 57 4ZZ 0.00910 58 4XY 0.00958 59 4XZ 0.00282 60 4YZ 0.00282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766823 -0.020020 -0.020020 0.003408 -0.001445 -0.001445 2 H -0.020020 0.766823 -0.020020 -0.001445 0.003408 -0.001445 3 H -0.020020 -0.020020 0.766823 -0.001445 -0.001445 0.003408 4 H 0.003408 -0.001445 -0.001445 0.418829 -0.021342 -0.021342 5 H -0.001445 0.003408 -0.001445 -0.021342 0.418829 -0.021342 6 H -0.001445 -0.001445 0.003408 -0.021342 -0.021342 0.418829 7 N -0.027581 -0.027581 -0.027581 0.338568 0.338568 0.338568 8 B 0.417308 0.417308 0.417308 -0.017585 -0.017585 -0.017585 7 8 1 H -0.027581 0.417308 2 H -0.027581 0.417308 3 H -0.027581 0.417308 4 H 0.338568 -0.017585 5 H 0.338568 -0.017585 6 H 0.338568 -0.017585 7 N 6.475021 0.183207 8 B 0.183207 3.582413 Mulliken charges: 1 1 H -0.117029 2 H -0.117029 3 H -0.117029 4 H 0.302355 5 H 0.302355 6 H 0.302355 7 N -0.591190 8 B 0.035212 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315874 8 B -0.315874 APT charges: 1 1 H -0.235466 2 H -0.235465 3 H -0.235469 4 H 0.180819 5 H 0.180818 6 H 0.180814 7 N -0.363498 8 B 0.527456 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178953 8 B -0.178944 Electronic spatial extent (au): = 117.9050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5667 Tot= 5.5667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5754 YY= -15.5754 ZZ= -16.1156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1801 YY= 0.1801 ZZ= -0.3602 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5320 YYY= -0.4373 ZZZ= 18.3895 XYY= 1.5320 XXY= 0.4373 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3038 YYYY= -34.3038 ZZZZ= -106.6651 XXXY= 0.0000 XXXZ= -0.7533 YYYX= 0.0000 YYYZ= -0.2150 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5151 YYZZ= -23.5151 XXYZ= 0.2150 YYXZ= 0.7533 ZZXY= 0.0000 N-N= 4.044540748701D+01 E-N=-2.729767948906D+02 KE= 8.236709946196D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413466 21.956783 2 O -6.674653 10.799456 3 O -0.947573 1.854326 4 O -0.548051 1.348106 5 O -0.548051 1.348106 6 O -0.503863 1.217569 7 O -0.346837 1.212962 8 O -0.266909 0.723121 9 O -0.266908 0.723122 10 V 0.028149 1.063435 11 V 0.105811 1.055855 12 V 0.105812 1.055856 13 V 0.185929 1.077663 14 V 0.220579 0.666822 15 V 0.220580 0.666827 16 V 0.249566 1.208193 17 V 0.455127 1.389985 18 V 0.455130 1.389978 19 V 0.478534 1.641819 20 V 0.652907 1.724395 21 V 0.652908 1.724395 22 V 0.668462 2.061698 23 V 0.788811 2.228185 24 V 0.801369 2.818134 25 V 0.801370 2.818131 26 V 0.887509 2.302753 27 V 0.956384 2.075920 28 V 0.956385 2.075918 29 V 0.999386 2.325661 30 V 1.184841 2.115764 31 V 1.184842 2.115763 32 V 1.441713 2.588904 33 V 1.549380 2.506166 34 V 1.549381 2.506165 35 V 1.661133 2.852427 36 V 1.760587 2.729706 37 V 1.760588 2.729705 38 V 2.005008 2.906535 39 V 2.086632 2.772278 40 V 2.180888 3.441705 41 V 2.180889 3.441705 42 V 2.270510 3.109299 43 V 2.270510 3.109300 44 V 2.294722 3.615904 45 V 2.443156 3.302305 46 V 2.443156 3.302305 47 V 2.448213 3.174885 48 V 2.691387 3.490312 49 V 2.691388 3.490312 50 V 2.723939 3.721554 51 V 2.906884 3.974680 52 V 2.906885 3.974681 53 V 3.039725 4.388254 54 V 3.163857 5.635110 55 V 3.218330 4.591576 56 V 3.218331 4.591576 57 V 3.401674 5.214153 58 V 3.401677 5.214152 59 V 3.637402 7.739128 60 V 4.113724 9.216670 Total kinetic energy from orbitals= 8.236709946196D+01 Exact polarizability: 24.111 0.000 24.112 0.000 0.000 22.942 Approx polarizability: 31.247 0.000 31.247 0.000 0.000 26.329 ******************************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: bh3nh3 freq Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05824 0.04379 2 H 1 S Ryd( 2S) 0.00014 0.80220 3 H 1 px Ryd( 2p) 0.00006 2.43122 4 H 1 py Ryd( 2p) 0.00024 2.80349 5 H 1 pz Ryd( 2p) 0.00008 2.33626 6 H 2 S Val( 1S) 1.05824 0.04379 7 H 2 S Ryd( 2S) 0.00014 0.80221 8 H 2 px Ryd( 2p) 0.00011 2.52250 9 H 2 py Ryd( 2p) 0.00020 2.71221 10 H 2 pz Ryd( 2p) 0.00008 2.33626 11 H 3 S Val( 1S) 1.05824 0.04379 12 H 3 S Ryd( 2S) 0.00014 0.80220 13 H 3 px Ryd( 2p) 0.00028 2.89834 14 H 3 py Ryd( 2p) 0.00002 2.33637 15 H 3 pz Ryd( 2p) 0.00008 2.33626 16 H 4 S Val( 1S) 0.56146 0.09991 17 H 4 S Ryd( 2S) 0.00110 0.55191 18 H 4 px Ryd( 2p) 0.00028 2.40582 19 H 4 py Ryd( 2p) 0.00050 2.80749 20 H 4 pz Ryd( 2p) 0.00031 2.37492 21 H 5 S Val( 1S) 0.56146 0.09991 22 H 5 S Ryd( 2S) 0.00110 0.55191 23 H 5 px Ryd( 2p) 0.00034 2.50429 24 H 5 py Ryd( 2p) 0.00045 2.70902 25 H 5 pz Ryd( 2p) 0.00031 2.37492 26 H 6 S Val( 1S) 0.56146 0.09991 27 H 6 S Ryd( 2S) 0.00110 0.55191 28 H 6 px Ryd( 2p) 0.00056 2.90986 29 H 6 py Ryd( 2p) 0.00022 2.30345 30 H 6 pz Ryd( 2p) 0.00031 2.37492 31 N 7 S Cor( 1S) 1.99973 -14.26080 32 N 7 S Val( 2S) 1.43812 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39024 34 N 7 S Ryd( 4S) 0.00000 3.83707 35 N 7 px Val( 2p) 1.44436 -0.28004 36 N 7 px Ryd( 3p) 0.00046 0.76242 37 N 7 py Val( 2p) 1.44436 -0.28004 38 N 7 py Ryd( 3p) 0.00046 0.76242 39 N 7 pz Val( 2p) 1.62714 -0.30131 40 N 7 pz Ryd( 3p) 0.00337 0.79969 41 N 7 dxy Ryd( 3d) 0.00029 2.38808 42 N 7 dxz Ryd( 3d) 0.00111 2.16213 43 N 7 dyz Ryd( 3d) 0.00111 2.16213 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38808 45 N 7 dz2 Ryd( 3d) 0.00004 2.30166 46 B 8 S Cor( 1S) 1.99948 -6.58904 47 B 8 S Val( 2S) 0.85085 0.04277 48 B 8 S Ryd( 3S) 0.00019 0.80449 49 B 8 S Ryd( 4S) 0.00001 3.57384 50 B 8 px Val( 2p) 0.95394 0.11534 51 B 8 px Ryd( 3p) 0.00098 0.44958 52 B 8 py Val( 2p) 0.95394 0.11534 53 B 8 py Ryd( 3p) 0.00098 0.44958 54 B 8 pz Val( 2p) 0.40575 0.09586 55 B 8 pz Ryd( 3p) 0.00134 0.48333 56 B 8 dxy Ryd( 3d) 0.00093 1.98361 57 B 8 dxz Ryd( 3d) 0.00008 1.70387 58 B 8 dyz Ryd( 3d) 0.00008 1.70387 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98361 60 B 8 dz2 Ryd( 3d) 0.00143 1.93879 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05876 0.00000 1.05824 0.00052 1.05876 H 2 -0.05876 0.00000 1.05824 0.00052 1.05876 H 3 -0.05876 0.00000 1.05824 0.00052 1.05876 H 4 0.43635 0.00000 0.56146 0.00219 0.56365 H 5 0.43635 0.00000 0.56146 0.00219 0.56365 H 6 0.43635 0.00000 0.56146 0.00219 0.56365 N 7 -0.96189 1.99973 5.95399 0.00817 7.96189 B 8 -0.17089 1.99948 3.16447 0.00694 5.17089 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02324 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97676 ( 99.8709% of 18) Natural Rydberg Basis 0.02324 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) 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 17.95488 0.04512 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95567 ( 99.683% of 14) ================== ============================ Total Lewis 17.95488 ( 99.749% of 18) ----------------------------------------------------- Valence non-Lewis 0.03590 ( 0.199% of 18) Rydberg non-Lewis 0.00922 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04512 ( 0.251% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99084) BD ( 1) H 1 - B 8 ( 53.12%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0068 -0.0147 0.0080 ( 46.88%) 0.6847* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 -0.3409 0.0029 0.7415 -0.0064 -0.2262 -0.0155 -0.0192 0.0017 -0.0036 -0.0165 -0.0157 2. (1.99084) BD ( 1) H 2 - B 8 ( 53.12%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0093 0.0132 0.0080 ( 46.88%) 0.6847* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 -0.4717 0.0041 -0.6659 0.0057 -0.2262 -0.0155 0.0239 0.0023 0.0032 -0.0084 -0.0157 3. (1.99084) BD ( 1) H 3 - B 8 ( 53.12%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0161 0.0015 0.0080 ( 46.88%) 0.6847* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 0.8126 -0.0070 -0.0755 0.0006 -0.2262 -0.0155 -0.0047 -0.0040 0.0004 0.0249 -0.0157 4. (1.99646) BD ( 1) H 4 - N 7 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0130 -0.0283 0.0048 ( 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 -0.3409 -0.0061 0.7414 0.0132 -0.3435 -0.0046 0.0086 -0.0083 0.0180 0.0074 0.0021 5. (1.99646) BD ( 1) H 5 - N 7 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0180 -0.0254 -0.0048 ( 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 0.4717 0.0084 0.6659 0.0119 0.3435 0.0046 0.0107 0.0115 0.0162 -0.0038 -0.0021 6. (1.99646) BD ( 1) H 6 - N 7 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0310 0.0029 0.0048 ( 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 0.8125 0.0145 -0.0755 -0.0013 -0.3435 -0.0046 0.0021 0.0197 -0.0018 -0.0112 0.0021 7. (1.99378) BD ( 1) N 7 - B 8 ( 81.87%) 0.9048* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.13%) 0.4258* B 8 s( 15.52%)p 5.43( 84.22%)d 0.02( 0.26%) -0.0001 -0.3934 0.0205 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9173 -0.0264 0.0000 0.0000 0.0000 0.0000 -0.0507 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. (0.00014) RY*( 1) H 1 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 -0.0143 0.0311 0.1378 11. (0.00001) RY*( 2) H 1 s( 0.02%)p99.99( 99.98%) 12. (0.00001) RY*( 3) H 1 s( 0.12%)p99.99( 99.88%) 13. (0.00001) RY*( 4) H 1 s( 1.91%)p51.41( 98.09%) 14. (0.00014) RY*( 1) H 2 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 -0.0198 -0.0280 0.1378 15. (0.00001) RY*( 2) H 2 s( 0.05%)p99.99( 99.95%) 16. (0.00001) RY*( 3) H 2 s( 0.09%)p99.99( 99.91%) 17. (0.00001) RY*( 4) H 2 s( 1.91%)p51.41( 98.09%) 18. (0.00014) RY*( 1) H 3 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 0.0341 -0.0032 0.1378 19. (0.00001) RY*( 2) H 3 s( 0.14%)p99.99( 99.86%) 20. (0.00001) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 21. (0.00001) RY*( 4) H 3 s( 1.91%)p51.41( 98.09%) 22. (0.00119) RY*( 1) H 4 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 -0.0174 0.0379 0.2943 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9086 0.4177 0.0001 24. (0.00021) RY*( 3) H 4 s( 8.84%)p10.32( 91.16%) 0.0002 0.2973 0.0580 -0.1259 -0.9447 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 -0.0241 -0.0340 0.2943 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8160 -0.5780 -0.0001 28. (0.00021) RY*( 3) H 5 s( 8.84%)p10.32( 91.16%) 0.0002 0.2973 0.0800 0.1131 -0.9447 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 0.0415 -0.0039 0.2943 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0925 0.9957 -0.0001 32. (0.00021) RY*( 3) H 6 s( 8.84%)p10.32( 91.16%) 0.0002 0.2973 -0.1380 0.0127 -0.9447 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00047) RY*( 1) N 7 s( 60.01%)p 0.63( 37.65%)d 0.04( 2.35%) 0.0000 -0.0191 0.7738 -0.0319 0.0000 0.0000 0.0000 0.0000 0.0349 0.6126 0.0000 0.0000 0.0000 0.0000 -0.1532 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 -0.0557 0.0000 0.0000 0.0000 0.0000 0.0607 0.9734 0.0006 -0.2123 0.0000 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0557 0.0000 0.0000 0.2123 -0.0006 0.9734 0.0607 0.0000 37. (0.00003) RY*( 4) N 7 s( 38.54%)p 1.59( 61.40%)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( 99.70%)d 0.00( 0.30%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 43. (0.00000) RY*(10) N 7 s( 1.84%)p 0.31( 0.57%)d53.06( 97.59%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0134 0.9612 -0.0001 -0.0041 0.0000 0.0000 0.0344 0.2443 -0.0011 -0.1224 0.0000 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0041 0.0134 0.9612 0.0000 0.0000 0.1224 0.0011 0.2443 0.0344 0.0000 46. (0.00067) RY*( 3) B 8 s( 1.86%)p50.39( 93.53%)d 2.48( 4.61%) 0.0000 0.0147 -0.0584 0.1222 0.0000 0.0000 0.0000 0.0000 -0.0473 0.9660 0.0000 0.0000 0.0000 0.0000 0.2148 47. (0.00002) RY*( 4) B 8 s( 98.98%)p 0.00( 0.15%)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( 1.80%)d54.57( 98.20%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.07%)d15.47( 93.93%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 5.88%)d15.99( 94.12%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.61%)d60.99( 98.39%) 53. (0.00000) RY*(10) B 8 s( 0.74%)p 6.85( 5.07%)d99.99( 94.19%) 54. (0.00207) BD*( 1) H 1 - B 8 ( 46.88%) 0.6847* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0068 0.0147 -0.0080 ( 53.12%) -0.7289* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 0.3409 -0.0029 -0.7415 0.0064 0.2262 0.0155 0.0192 -0.0017 0.0036 0.0165 0.0157 55. (0.00207) BD*( 1) H 2 - B 8 ( 46.88%) 0.6847* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0093 -0.0132 -0.0080 ( 53.12%) -0.7289* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 0.4717 -0.0041 0.6659 -0.0057 0.2262 0.0155 -0.0239 -0.0023 -0.0032 0.0084 0.0157 56. (0.00207) BD*( 1) H 3 - B 8 ( 46.88%) 0.6847* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0161 -0.0015 -0.0080 ( 53.12%) -0.7289* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 -0.8126 0.0070 0.0755 -0.0006 0.2262 0.0155 0.0047 0.0040 -0.0004 -0.0249 0.0157 57. (0.00815) BD*( 1) H 4 - N 7 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0130 -0.0283 0.0048 ( 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 -0.3409 -0.0061 0.7414 0.0132 -0.3435 -0.0046 0.0086 -0.0083 0.0180 0.0074 0.0021 58. (0.00815) BD*( 1) H 5 - N 7 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0180 -0.0254 -0.0048 ( 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 0.4717 0.0084 0.6659 0.0119 0.3435 0.0046 0.0107 0.0115 0.0162 -0.0038 -0.0021 59. (0.00815) BD*( 1) H 6 - N 7 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0310 0.0029 0.0048 ( 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 0.8125 0.0145 -0.0755 -0.0013 -0.3435 -0.0046 0.0021 0.0197 -0.0018 -0.0112 0.0021 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.13%) 0.4258* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8030 0.0434 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.87%) -0.9048* B 8 s( 15.52%)p 5.43( 84.22%)d 0.02( 0.26%) 0.0001 0.3934 -0.0205 0.0002 0.0000 0.0000 0.0000 0.0000 0.9173 0.0264 0.0000 0.0000 0.0000 0.0000 0.0507 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 8 75.4 294.7 -- -- -- 106.6 114.7 2.0 2. BD ( 1) H 2 - B 8 75.4 54.7 -- -- -- 106.6 234.7 2.0 3. BD ( 1) H 3 - B 8 75.4 174.7 -- -- -- 106.6 354.7 2.0 4. BD ( 1) H 4 - N 7 111.0 114.7 -- -- -- 67.3 294.7 1.7 5. BD ( 1) H 5 - N 7 111.0 234.7 -- -- -- 67.3 54.7 1.7 6. BD ( 1) H 6 - N 7 111.0 354.7 -- -- -- 67.3 174.7 1.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 8 / 57. BD*( 1) H 4 - N 7 2.15 0.76 0.036 1. BD ( 1) H 1 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 8 / 58. BD*( 1) H 5 - N 7 2.15 0.76 0.036 2. BD ( 1) H 2 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 8 / 59. BD*( 1) H 6 - N 7 2.15 0.76 0.036 3. BD ( 1) H 3 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 7 / 44. RY*( 1) B 8 0.52 1.22 0.023 6. BD ( 1) H 6 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 7. BD ( 1) N 7 - B 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 57. BD*( 1) H 4 - N 7 1.48 1.02 0.035 7. BD ( 1) N 7 - B 8 / 58. BD*( 1) H 5 - N 7 1.48 1.02 0.035 7. BD ( 1) N 7 - B 8 / 59. BD*( 1) H 6 - N 7 1.48 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.105 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.52 14.53 0.078 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.01 6.86 0.074 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 8 1.99084 -0.33970 57(v),60(g) 2. BD ( 1) H 2 - B 8 1.99084 -0.33971 58(v),60(g) 3. BD ( 1) H 3 - B 8 1.99084 -0.33970 59(v),60(g) 4. BD ( 1) H 4 - N 7 1.99646 -0.67493 60(g) 5. BD ( 1) H 5 - N 7 1.99646 -0.67493 60(g) 6. BD ( 1) H 6 - N 7 1.99646 -0.67493 60(g),44(v) 7. BD ( 1) N 7 - B 8 1.99378 -0.59841 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) N 7 1.99973 -14.26068 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58910 60(g) 10. RY*( 1) H 1 0.00014 0.83220 11. RY*( 2) H 1 0.00001 2.43151 12. RY*( 3) H 1 0.00001 2.80556 13. RY*( 4) H 1 0.00001 2.30171 14. RY*( 1) H 2 0.00014 0.83220 15. RY*( 2) H 2 0.00001 2.52342 16. RY*( 3) H 2 0.00001 2.71365 17. RY*( 4) H 2 0.00001 2.30171 18. RY*( 1) H 3 0.00014 0.83220 19. RY*( 2) H 3 0.00001 2.90069 20. RY*( 3) H 3 0.00001 2.33638 21. RY*( 4) H 3 0.00001 2.30171 22. RY*( 1) H 4 0.00119 0.72010 23. RY*( 2) H 4 0.00022 2.29817 24. RY*( 3) H 4 0.00021 2.15108 25. RY*( 4) H 4 0.00001 2.96065 26. RY*( 1) H 5 0.00119 0.72011 27. RY*( 2) H 5 0.00022 2.29817 28. RY*( 3) H 5 0.00021 2.15108 29. RY*( 4) H 5 0.00001 2.96065 30. RY*( 1) H 6 0.00119 0.72011 31. RY*( 2) H 6 0.00022 2.29817 32. RY*( 3) H 6 0.00021 2.15108 33. RY*( 4) H 6 0.00001 2.96065 34. RY*( 1) N 7 0.00047 1.25830 35. RY*( 2) N 7 0.00032 2.28871 36. RY*( 3) N 7 0.00032 2.28870 37. RY*( 4) N 7 0.00003 0.95386 38. RY*( 5) N 7 0.00000 3.82360 39. RY*( 6) N 7 0.00000 2.25349 40. RY*( 7) N 7 0.00000 0.76427 41. RY*( 8) N 7 0.00000 0.76428 42. RY*( 9) N 7 0.00000 2.25349 43. RY*( 10) N 7 0.00000 2.29989 44. RY*( 1) B 8 0.00100 0.54889 45. RY*( 2) B 8 0.00100 0.54888 46. RY*( 3) B 8 0.00067 0.60717 47. RY*( 4) B 8 0.00002 0.82438 48. RY*( 5) B 8 0.00000 3.51475 49. RY*( 6) B 8 0.00000 1.95064 50. RY*( 7) B 8 0.00000 1.63812 51. RY*( 8) B 8 0.00000 1.63131 52. RY*( 9) B 8 0.00000 1.94384 53. RY*( 10) B 8 0.00000 1.83583 54. BD*( 1) H 1 - B 8 0.00207 0.48656 55. BD*( 1) H 2 - B 8 0.00207 0.48655 56. BD*( 1) H 3 - B 8 0.00207 0.48656 57. BD*( 1) H 4 - N 7 0.00815 0.41823 58. BD*( 1) H 5 - N 7 0.00815 0.41823 59. BD*( 1) H 6 - N 7 0.00815 0.41823 60. BD*( 1) N 7 - B 8 0.00526 0.26809 ------------------------------- Total Lewis 17.95488 ( 99.7493%) Valence non-Lewis 0.03590 ( 0.1995%) Rydberg non-Lewis 0.00922 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1144 -0.1063 -0.0333 15.1196 15.2002 38.3644 Low frequencies --- 265.8918 634.5284 639.3073 Diagonal vibrational polarizability: 2.5491173 2.5490597 5.0082473 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 E Frequencies -- 265.8348 634.5283 639.3065 Red. masses -- 1.0078 4.9899 1.0452 Frc consts -- 0.0420 1.1837 0.2517 IR Inten -- 0.0000 13.8521 3.5482 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 -0.15 0.00 -0.01 0.03 -0.29 -0.09 0.07 0.44 2 1 0.30 -0.21 0.00 -0.02 -0.03 -0.29 -0.11 0.11 -0.10 3 1 0.03 0.36 0.00 0.03 0.00 -0.29 -0.07 0.11 -0.34 4 1 -0.41 -0.19 0.00 0.00 0.00 0.36 -0.13 0.12 0.56 5 1 0.37 -0.26 0.00 0.00 0.00 0.36 -0.15 0.15 -0.13 6 1 0.04 0.45 0.00 0.00 0.00 0.36 -0.11 0.16 -0.43 7 7 0.00 0.00 0.00 0.00 0.00 0.36 0.03 -0.04 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.02 -0.02 0.00 4 5 6 E E E Frequencies -- 639.3068 1069.7633 1069.7641 Red. masses -- 1.0452 1.3350 1.3350 Frc consts -- 0.2517 0.9001 0.9001 IR Inten -- 3.5501 40.5227 40.5237 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.09 -0.14 0.14 0.04 -0.33 -0.06 -0.07 -0.54 2 1 -0.09 -0.07 0.45 0.13 -0.07 -0.30 0.05 -0.08 0.55 3 1 -0.08 -0.11 -0.31 0.04 -0.01 0.63 -0.02 -0.17 -0.02 4 1 -0.16 -0.13 -0.18 -0.11 -0.01 0.23 0.04 0.08 0.38 5 1 -0.14 -0.11 0.57 -0.11 0.04 0.21 -0.01 0.08 -0.39 6 1 -0.13 -0.14 -0.40 -0.07 0.01 -0.45 0.01 0.13 0.01 7 7 0.04 0.03 0.00 0.10 -0.01 0.00 -0.01 -0.10 0.00 8 5 0.02 0.02 0.00 -0.13 0.02 0.00 0.02 0.13 0.00 7 8 9 A E E Frequencies -- 1197.2486 1204.0725 1204.0735 Red. masses -- 1.1456 1.0607 1.0607 Frc consts -- 0.9675 0.9061 0.9061 IR Inten -- 108.6743 3.4726 3.4727 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.16 0.55 0.20 0.23 0.26 0.65 0.25 -0.10 2 1 -0.10 -0.14 0.55 0.62 -0.41 -0.04 0.01 -0.17 0.28 3 1 0.17 -0.02 0.55 -0.15 -0.45 -0.22 -0.03 0.60 -0.18 4 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.01 5 1 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 6 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 -0.01 0.01 7 7 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.05 0.05 0.00 -0.05 -0.05 0.00 10 11 12 A E E Frequencies -- 1328.5148 1675.9256 1675.9261 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2263 1.7467 1.7467 IR Inten -- 114.0444 27.5779 27.5786 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 2 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 3 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 4 1 -0.09 0.19 0.53 -0.16 0.09 0.28 0.66 0.33 0.04 5 1 -0.12 -0.17 0.53 0.53 -0.26 -0.18 0.31 -0.36 0.22 6 1 0.21 -0.02 0.53 -0.12 -0.69 -0.11 -0.11 0.29 -0.27 7 7 0.00 0.00 -0.11 -0.02 0.06 0.00 -0.06 -0.02 0.00 8 5 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 13 14 15 A E E Frequencies -- 2468.7286 2528.3688 2528.3689 Red. masses -- 1.0219 1.1176 1.1176 Frc consts -- 3.6694 4.2093 4.2093 IR Inten -- 67.3842 231.5691 231.5867 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.51 -0.15 -0.09 0.16 -0.05 -0.32 0.69 -0.21 2 1 -0.32 -0.45 -0.15 0.43 0.61 0.21 0.14 0.18 0.06 3 1 0.56 -0.05 -0.15 0.57 -0.06 -0.16 -0.53 0.04 0.15 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 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 -0.08 -0.06 0.00 0.06 -0.08 0.00 16 17 18 A E E Frequencies -- 3464.3570 3581.4599 3581.4606 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2620 8.2534 8.2534 IR Inten -- 2.5234 28.0724 28.0739 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 -0.23 0.50 -0.18 0.15 -0.37 0.15 -0.28 0.59 -0.24 5 1 -0.32 -0.45 -0.18 0.20 0.30 0.13 0.39 0.54 0.25 6 1 0.55 -0.05 -0.18 0.76 -0.07 -0.28 0.02 -0.02 -0.01 7 7 0.00 0.00 0.04 -0.08 0.01 0.00 -0.01 -0.08 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 -- 24.56867 103.03607 103.03607 X 0.00000 0.99935 0.03598 Y 0.00000 -0.03598 0.99935 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52538 0.84062 0.84062 Rotational constants (GHZ): 73.45700 17.51562 17.51562 Zero-point vibrational energy 183967.8 (Joules/Mol) 43.96935 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.48 912.94 919.82 919.82 1539.15 (Kelvin) 1539.15 1722.57 1732.39 1732.39 1911.43 2411.28 2411.28 3551.95 3637.75 3637.75 4984.43 5152.92 5152.92 Zero-point correction= 0.070070 (Hartree/Particle) Thermal correction to Energy= 0.073909 Thermal correction to Enthalpy= 0.074853 Thermal correction to Gibbs Free Energy= 0.047611 Sum of electronic and zero-point Energies= -83.154619 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.378 12.001 57.335 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.601 6.039 3.091 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.125991D-21 -21.899661 -50.425833 Total V=0 0.213825D+11 10.330059 23.785840 Vib (Bot) 0.960927D-32 -32.017309 -73.722579 Vib (Bot) 1 0.728532D+00 -0.137551 -0.316723 Vib (V=0) 0.163084D+01 0.212410 0.489093 Vib (V=0) 1 0.138361D+01 0.141012 0.324693 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192710D+04 3.284905 7.563774 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000198676 -0.000088741 0.000085732 2 1 0.000176187 -0.000127498 0.000085565 3 1 0.000022341 0.000216485 0.000085702 4 1 -0.000008424 -0.000004960 0.000046074 5 1 0.000008641 -0.000004884 0.000046158 6 1 -0.000000178 0.000009777 0.000046033 7 7 0.000000108 0.000000051 -0.000032281 8 5 0.000000001 -0.000000229 -0.000362983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362983 RMS 0.000112451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00270 0.01760 0.01760 0.04257 0.05838 Eigenvalues --- 0.05838 0.08914 0.08914 0.12368 0.14020 Eigenvalues --- 0.14020 0.19831 0.30470 0.50738 0.50738 Eigenvalues --- 0.61231 0.94808 0.94808 Angle between quadratic step and forces= 31.99 degrees. ClnCor: largest displacement from symmetrization is 3.87D-06 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 7. TrRot= 0.000000 0.000000 -0.000167 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.01082 -0.00020 0.00000 -0.00075 -0.00075 2.01007 Y1 0.92439 -0.00009 0.00000 -0.00017 -0.00017 0.92422 Z1 -2.34626 0.00009 0.00000 0.00009 -0.00007 -2.34633 X2 -1.80595 0.00018 0.00000 0.00052 0.00052 -1.80543 Y2 1.27923 -0.00013 0.00000 -0.00056 -0.00056 1.27866 Z2 -2.34626 0.00009 0.00000 0.00009 -0.00007 -2.34633 X3 -0.20487 0.00002 0.00000 0.00023 0.00023 -0.20464 Y3 -2.20361 0.00022 0.00000 0.00073 0.00073 -2.20288 Z3 -2.34626 0.00009 0.00000 0.00009 -0.00007 -2.34633 X4 -1.63243 -0.00001 0.00000 0.00006 0.00006 -1.63237 Y4 -0.75050 0.00000 0.00000 0.00024 0.00024 -0.75026 Z4 2.07113 0.00005 0.00000 0.00072 0.00056 2.07169 X5 1.46617 0.00001 0.00000 -0.00024 -0.00024 1.46593 Y5 -1.03848 0.00000 0.00000 -0.00007 -0.00007 -1.03855 Z5 2.07113 0.00005 0.00000 0.00072 0.00056 2.07169 X6 0.16627 0.00000 0.00000 0.00018 0.00018 0.16644 Y6 1.78898 0.00001 0.00000 -0.00017 -0.00017 1.78881 Z6 2.07113 0.00005 0.00000 0.00072 0.00056 2.07169 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 1.38139 -0.00003 0.00000 0.00011 -0.00006 1.38133 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -1.76887 -0.00036 0.00000 -0.00123 -0.00139 -1.77026 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-5.253311D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RB3LYP|6-31G(d,p)|B1H6N1|VN616|03- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| bh3nh3 freq||0,1|H,1.064079,0.489165,-1.241587|H,-0.9556688648,0.67693 68623,-1.241587|H,-0.1084101352,-1.166102029,-1.241587|H,-0.863847,-0. 397147,1.095997|H,0.7758628429,-0.5495400303,1.095997|H,0.0879841571,0 .9466868636,1.095997|N,0.,-0.0000000556,0.730999|B,0.,-0.0000000556,-0 .936044||Version=EM64W-G09RevD.01|State=1-A|HF=-83.224689|RMSD=6.948e- 009|RMSF=1.125e-004|ZeroPoint=0.0700696|Thermal=0.0739088|Dipole=0.,0. ,2.1901032|DipoleDeriv=-0.3529343,-0.1141518,0.0800651,-0.114158,-0.15 71172,0.0368199,-0.0125535,-0.0057823,-0.1963452,-0.3049312,0.1418587, -0.0719178,0.1418651,-0.2051132,0.0509378,0.0112745,-0.0079695,-0.1963 517,-0.1072133,-0.0277156,-0.0081593,-0.0277282,-0.4028333,-0.0877716, 0.0012686,0.0137457,-0.1963617,0.1777095,-0.0120283,0.0338078,-0.01202 26,0.1983401,0.0155355,0.0548429,0.0252199,0.1664076,0.1827665,0.01494 56,-0.0303573,0.014948,0.1932798,0.0215091,-0.0492656,0.03489,0.166408 1,0.2035951,-0.0029234,-0.0034489,-0.0029212,0.1724494,-0.0370504,-0.0 055801,-0.0601146,0.166397,-0.1987918,0.0000198,-0.0000109,0.0000221,- 0.1988118,0.0000139,-0.0000027,-0.0000242,-0.6928908,0.3998024,0.00001 28,0.0000364,0.0000113,0.3997973,0.0000226,0.0000285,0.000046,0.782769 5|Polar=24.1118861,0.0002736,24.1114407,-0.0000204,0.0004935,22.942357 4|PG=C03 [C3(B1N1),X(H6)]|NImag=0||0.17767010,0.06722533,0.06235653,-0 .04359903,-0.02007189,0.05029358,-0.01272248,0.00952153,-0.00481626,0. 14940359,-0.00586393,0.00684387,-0.00279692,-0.08354496,0.09062286,0.0 0420051,-0.00362996,0.00435463,0.03918235,-0.02772199,0.05029358,0.000 36849,-0.01707964,-0.00524390,0.00353607,0.01525082,0.00483034,0.03296 618,-0.00169417,-0.00624713,-0.00182277,-0.00013465,-0.00941470,-0.002 77254,0.01631967,0.20706063,-0.00001408,0.00556947,0.00435465,0.001043 38,0.00545273,0.00435464,0.00441677,0.04779384,0.05029371,0.00151127,0 .00031793,-0.00002441,-0.00011612,0.00015391,-0.00061011,-0.00011613,0 .00031202,-0.00059618,0.34310466,0.00031764,0.00096703,-0.00001144,0.0 0032077,-0.00051746,-0.00027102,0.00015186,-0.00052359,-0.00028002,0.1 3054355,0.11916876,-0.00119691,-0.00054941,-0.00667937,-0.00113980,-0. 00005795,0.00190397,-0.00079451,-0.00082614,0.00193482,-0.11666059,-0. 05363678,0.08763421,-0.00022086,-0.00021233,0.00054059,0.00137830,-0.0 0039441,0.00002211,-0.00021158,-0.00037588,0.00053976,-0.02270013,0.02 048854,-0.01422230,0.28820678,-0.00037248,-0.00041886,-0.00037630,-0.0 0039470,0.00110000,-0.00001542,-0.00020902,-0.00042200,-0.00039286,-0. 01427984,0.01034737,-0.00694125,-0.16223890,0.17406660,0.00111271,-0.0 0027499,0.00193482,0.00107426,-0.00076185,-0.00667937,0.00062009,-0.00 095812,0.00190397,0.01271227,-0.00944902,0.00306086,0.10478115,-0.0742 1267,0.08763417,-0.00062267,-0.00002832,0.00007035,-0.00062259,0.00014 054,0.00005559,0.00082788,0.00007691,0.00000230,-0.00060295,-0.0332463 4,-0.01453923,0.00477395,0.03014200,0.01312245,0.06209870,0.00013855,- 0.00001092,0.00066388,-0.00001961,-0.00001713,0.00065632,0.00007663,0. 00165042,0.00002686,0.00152204,-0.01174980,-0.00628464,-0.00462638,-0. 01712671,-0.00884625,0.03169523,0.40017474,0.00051972,0.00101607,0.001 90397,-0.00031821,0.00110114,0.00193482,0.00012265,0.00131126,-0.00667 937,0.00109985,0.01578750,0.00306085,0.00182696,0.01573366,0.00306086, 0.01187945,0.12784939,0.08763419,0.00037523,-0.00001937,0.02315846,0.0 0038931,0.00002970,-0.02079763,0.00042447,-0.00000693,-0.00236086,-0.3 2283002,-0.11903974,0.12738260,-0.27277629,0.14793512,-0.11441593,-0.0 6659619,-0.02889931,-0.01296663,0.71442203,-0.00002127,0.00041771,0.01 064465,0.00002816,0.00040277,0.01473371,-0.00000926,0.00036797,-0.0253 7776,-0.11903670,-0.11863896,0.05857174,0.14793782,-0.16869192,0.08103 071,-0.02889669,-0.37487078,-0.13960260,-0.00000048,0.71442011,0.00142 116,0.00064575,-0.01413552,-0.00127031,0.00090799,-0.01413576,-0.00015 173,-0.00155512,-0.01413524,0.10162084,0.04673162,-0.08601363,-0.09128 086,0.06464016,-0.08601374,-0.01033981,-0.11137187,-0.08601357,-0.0000 0093,0.00000170,0.35762633,-0.16635923,-0.05972529,0.02991409,-0.14124 563,0.07422853,-0.02688321,-0.03779547,-0.01449704,-0.00303144,0.00174 948,0.00046410,0.02117028,0.00155062,-0.00058247,-0.01900684,0.0007436 9,0.00011277,-0.00216372,-0.05340896,-0.00000179,0.00000223,0.39476504 ,-0.05972913,-0.06390800,0.01377121,0.07422420,-0.08902135,0.01902095, -0.01450081,-0.19247118,-0.03279229,0.00046788,0.00094649,0.00972461,- 0.00057874,0.00114508,0.01347199,0.00011663,0.00195180,-0.02319648,0.0 0000005,-0.05340751,0.00000138,0.00000014,0.39476472,0.03755594,0.0172 9571,-0.04202698,-0.03375622,0.02387634,-0.04202678,-0.00379964,-0.041 17027,-0.04202754,0.00245806,0.00112915,-0.00490157,-0.00220672,0.0015 6422,-0.00490134,-0.00025139,-0.00269322,-0.00490159,0.00000080,-0.000 00252,-0.05717897,-0.00000069,-0.00000135,0.19796518||0.00019868,0.000 08874,-0.00008573,-0.00017619,0.00012750,-0.00008556,-0.00002234,-0.00 021648,-0.00008570,0.00000842,0.00000496,-0.00004607,-0.00000864,0.000 00488,-0.00004616,0.00000018,-0.00000978,-0.00004603,-0.00000011,-0.00 000005,0.00003228,0.,0.00000023,0.00036298|||@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 22:06:33 2018.