Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12160. 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 02-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\NH3BH3\CD1017_Y2_NH3BH3_fr. 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; ------------------- cd1017_y2_NH3BH3_fr ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.7314 H 0.82355 -0.47547 -1.09584 H 0. 0.95095 -1.09584 H -0.82355 -0.47547 -1.09584 B 0. 0. 0.93648 H -1.01381 0.58533 1.24163 H 0. -1.17065 1.24163 H 1.01381 0.58533 1.24163 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 7 0 0.000000 0.000000 -0.731399 2 1 0 0.823546 -0.475474 -1.095839 3 1 0 0.000000 0.950949 -1.095839 4 1 0 -0.823546 -0.475474 -1.095839 5 5 0 0.000000 0.000000 0.936483 6 1 0 -1.013815 0.585326 1.241630 7 1 0 0.000000 -1.170653 1.241630 8 1 0 1.013815 0.585326 1.241630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018391 0.000000 3 H 1.018391 1.647092 0.000000 4 H 1.018391 1.647092 1.647092 0.000000 5 B 1.667882 2.243800 2.243800 2.243800 0.000000 6 H 2.294182 3.156732 2.573959 2.573959 1.209770 7 H 2.294182 2.573959 3.156732 2.573959 1.209770 8 H 2.294182 2.573959 2.573959 3.156732 1.209770 6 7 8 6 H 0.000000 7 H 2.027630 0.000000 8 H 2.027630 2.027630 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731399 2 1 0 0.000000 0.950949 1.095839 3 1 0 0.823546 -0.475474 1.095839 4 1 0 -0.823546 -0.475474 1.095839 5 5 0 0.000000 0.000000 -0.936483 6 1 0 0.000000 -1.170653 -1.241630 7 1 0 -1.013815 0.585326 -1.241630 8 1 0 1.013815 0.585326 -1.241630 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4819526 17.5063074 17.5063074 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4426521731 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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 (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2246900186 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 symmetry-blocked form, NReq=2562281. 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= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.42D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.98D-06 7.30D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.66D-09 3.37D-05. 7 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.72D-12 6.85D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.94D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 83 with 15 vectors. Isotropic polarizability for W= 0.000000 23.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41336 -6.67453 -0.94743 -0.54802 -0.54802 Alpha occ. eigenvalues -- -0.50370 -0.34680 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02819 0.10590 0.10590 0.18574 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24966 0.45502 0.45502 0.47852 Alpha virt. eigenvalues -- 0.65293 0.65293 0.66846 0.78861 0.80145 Alpha virt. eigenvalues -- 0.80145 0.88762 0.95662 0.95662 0.99972 Alpha virt. eigenvalues -- 1.18486 1.18486 1.44160 1.54930 1.54930 Alpha virt. eigenvalues -- 1.66100 1.76113 1.76113 2.00487 2.08661 Alpha virt. eigenvalues -- 2.18080 2.18080 2.27085 2.27085 2.29468 Alpha virt. eigenvalues -- 2.44352 2.44352 2.44843 2.69220 2.69220 Alpha virt. eigenvalues -- 2.72317 2.90719 2.90719 3.04076 3.16436 Alpha virt. eigenvalues -- 3.21906 3.21906 3.40173 3.40173 3.63713 Alpha virt. eigenvalues -- 4.11373 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41336 -6.67453 -0.94743 -0.54802 -0.54802 1 1 N 1S 0.99264 -0.00011 -0.20479 0.00000 0.00000 2 2S 0.03475 0.00002 0.42803 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.49483 4 2PY 0.00000 0.00000 0.00000 0.49483 0.00000 5 2PZ 0.00085 0.00036 0.06371 0.00000 0.00000 6 3S 0.00450 0.00151 0.43478 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.25305 8 3PY 0.00000 0.00000 0.00000 0.25305 0.00000 9 3PZ -0.00033 -0.00170 0.02075 0.00000 0.00000 10 4XX -0.00828 -0.00020 -0.00879 -0.01244 0.00000 11 4YY -0.00828 -0.00020 -0.00879 0.01244 0.00000 12 4ZZ -0.00847 -0.00058 -0.00785 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.01436 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.01939 15 4YZ 0.00000 0.00000 0.00000 0.01939 0.00000 16 2 H 1S 0.00022 0.00012 0.13832 0.27407 0.00000 17 2S -0.00040 0.00134 0.01200 0.15444 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.01217 19 3PY 0.00008 -0.00013 -0.01847 -0.00937 0.00000 20 3PZ 0.00003 -0.00023 -0.00527 -0.00653 0.00000 21 3 H 1S 0.00022 0.00012 0.13832 -0.13703 0.23735 22 2S -0.00040 0.00134 0.01200 -0.07722 0.13375 23 3PX 0.00007 -0.00011 -0.01599 0.00933 -0.00398 24 3PY -0.00004 0.00007 0.00923 0.00678 0.00933 25 3PZ 0.00003 -0.00023 -0.00527 0.00326 -0.00565 26 4 H 1S 0.00022 0.00012 0.13832 -0.13703 -0.23735 27 2S -0.00040 0.00134 0.01200 -0.07722 -0.13375 28 3PX -0.00007 0.00011 0.01599 -0.00933 -0.00398 29 3PY -0.00004 0.00007 0.00923 0.00678 -0.00933 30 3PZ 0.00003 -0.00023 -0.00527 0.00326 0.00565 31 5 B 1S -0.00001 0.99298 -0.02707 0.00000 0.00000 32 2S -0.00017 0.05631 0.03785 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.04742 34 2PY 0.00000 0.00000 0.00000 0.04742 0.00000 35 2PZ 0.00021 0.00146 0.04156 0.00000 0.00000 36 3S -0.00072 -0.02601 -0.01979 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 -0.00178 38 3PY 0.00000 0.00000 0.00000 -0.00178 0.00000 39 3PZ -0.00024 -0.00134 -0.00933 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00343 0.00078 0.00000 41 4YY 0.00000 -0.00921 -0.00343 -0.00078 0.00000 42 4ZZ 0.00046 -0.00924 0.01346 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00091 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00731 45 4YZ 0.00000 0.00000 0.00000 0.00731 0.00000 46 6 H 1S 0.00004 -0.00063 0.00784 -0.02018 0.00000 47 2S 0.00008 0.00507 0.00792 -0.01932 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00091 49 3PY 0.00001 0.00030 0.00134 -0.00045 0.00000 50 3PZ -0.00002 0.00009 0.00083 -0.00059 0.00000 51 7 H 1S 0.00004 -0.00063 0.00784 0.01009 -0.01748 52 2S 0.00008 0.00507 0.00792 0.00966 -0.01673 53 3PX 0.00001 0.00026 0.00116 0.00059 -0.00011 54 3PY -0.00001 -0.00015 -0.00067 0.00057 0.00059 55 3PZ -0.00002 0.00009 0.00083 0.00030 -0.00051 56 8 H 1S 0.00004 -0.00063 0.00784 0.01009 0.01748 57 2S 0.00008 0.00507 0.00792 0.00966 0.01673 58 3PX -0.00001 -0.00026 -0.00116 -0.00059 -0.00011 59 3PY -0.00001 -0.00015 -0.00067 0.00057 -0.00059 60 3PZ -0.00002 0.00009 0.00083 0.00030 0.00051 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50370 -0.34680 -0.26699 -0.26699 0.02819 1 1 N 1S 0.01249 0.05023 0.00000 0.00000 -0.13144 2 2S -0.02548 -0.12046 0.00000 0.00000 0.19943 3 2PX 0.00000 0.00000 0.00000 -0.07195 0.00000 4 2PY 0.00000 0.00000 -0.07195 0.00000 0.00000 5 2PZ 0.39104 0.38038 0.00000 0.00000 0.16023 6 3S -0.05229 -0.22853 0.00000 0.00000 1.77385 7 3PX 0.00000 0.00000 0.00000 -0.02339 0.00000 8 3PY 0.00000 0.00000 -0.02339 0.00000 0.00000 9 3PZ 0.24645 0.25627 0.00000 0.00000 0.30054 10 4XX 0.00144 -0.00034 0.00554 0.00000 -0.04115 11 4YY 0.00144 -0.00034 -0.00554 0.00000 -0.04115 12 4ZZ -0.00297 0.01050 0.00000 0.00000 -0.02852 13 4XY 0.00000 0.00000 0.00000 0.00640 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.01586 0.00000 15 4YZ 0.00000 0.00000 -0.01586 0.00000 0.00000 16 2 H 1S 0.06593 0.04105 -0.06623 0.00000 -0.06487 17 2S 0.03291 0.06120 -0.06964 0.00000 -0.84326 18 3PX 0.00000 0.00000 0.00000 -0.00172 0.00000 19 3PY -0.00612 -0.00293 0.00110 0.00000 -0.01192 20 3PZ 0.00820 0.00996 -0.00227 0.00000 -0.00239 21 3 H 1S 0.06593 0.04105 0.03312 -0.05736 -0.06487 22 2S 0.03291 0.06120 0.03482 -0.06031 -0.84326 23 3PX -0.00530 -0.00254 -0.00122 0.00040 -0.01032 24 3PY 0.00306 0.00147 -0.00101 -0.00122 0.00596 25 3PZ 0.00820 0.00996 0.00113 -0.00196 -0.00239 26 4 H 1S 0.06593 0.04105 0.03312 0.05736 -0.06487 27 2S 0.03291 0.06120 0.03482 0.06031 -0.84326 28 3PX 0.00530 0.00254 0.00122 0.00040 0.01032 29 3PY 0.00306 0.00147 -0.00101 0.00122 0.00596 30 3PZ 0.00820 0.00996 0.00113 0.00196 -0.00239 31 5 B 1S 0.16051 -0.09540 0.00000 0.00000 -0.01386 32 2S -0.24188 0.16402 0.00000 0.00000 0.01923 33 2PX 0.00000 0.00000 0.00000 0.37439 0.00000 34 2PY 0.00000 0.00000 0.37439 0.00000 0.00000 35 2PZ -0.07397 -0.23508 0.00000 0.00000 -0.11795 36 3S -0.15379 0.13964 0.00000 0.00000 0.21229 37 3PX 0.00000 0.00000 0.00000 0.15734 0.00000 38 3PY 0.00000 0.00000 0.15734 0.00000 0.00000 39 3PZ -0.01276 -0.04998 0.00000 0.00000 -0.22373 40 4XX 0.00312 0.01772 0.02099 0.00000 -0.00124 41 4YY 0.00312 0.01772 -0.02099 0.00000 -0.00124 42 4ZZ -0.01026 -0.03164 0.00000 0.00000 -0.00568 43 4XY 0.00000 0.00000 0.00000 0.02424 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00597 0.00000 45 4YZ 0.00000 0.00000 -0.00597 0.00000 0.00000 46 6 H 1S -0.10028 0.13721 -0.27188 0.00000 0.01761 47 2S -0.07600 0.14666 -0.31805 0.00000 -0.10526 48 3PX 0.00000 0.00000 0.00000 0.00542 0.00000 49 3PY -0.00732 0.00599 -0.00558 0.00000 0.00167 50 3PZ -0.00296 -0.00065 -0.00496 0.00000 -0.00460 51 7 H 1S -0.10028 0.13721 0.13594 -0.23545 0.01761 52 2S -0.07600 0.14666 0.15903 -0.27544 -0.10526 53 3PX -0.00634 0.00518 0.00477 -0.00283 0.00145 54 3PY 0.00366 -0.00299 0.00267 0.00477 -0.00084 55 3PZ -0.00296 -0.00065 0.00248 -0.00429 -0.00460 56 8 H 1S -0.10028 0.13721 0.13594 0.23545 0.01761 57 2S -0.07600 0.14666 0.15903 0.27544 -0.10526 58 3PX 0.00634 -0.00518 -0.00477 -0.00283 -0.00145 59 3PY 0.00366 -0.00299 0.00267 -0.00477 -0.00084 60 3PZ -0.00296 -0.00065 0.00248 0.00429 -0.00460 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10590 0.10590 0.18574 0.22071 0.22071 1 1 N 1S 0.00000 0.00000 0.02414 0.00000 0.00000 2 2S 0.00000 0.00000 -0.04933 0.00000 0.00000 3 2PX 0.00000 -0.41457 0.00000 -0.00539 0.00000 4 2PY -0.41457 0.00000 0.00000 0.00000 -0.00539 5 2PZ 0.00000 0.00000 0.33391 0.00000 0.00000 6 3S 0.00000 0.00000 -0.17972 0.00000 0.00000 7 3PX 0.00000 -0.99940 0.00000 -0.19305 0.00000 8 3PY -0.99940 0.00000 0.00000 0.00000 -0.19305 9 3PZ 0.00000 0.00000 0.80240 0.00000 0.00000 10 4XX -0.01256 0.00000 -0.00652 0.00000 0.00182 11 4YY 0.01256 0.00000 -0.00652 0.00000 -0.00182 12 4ZZ 0.00000 0.00000 0.03142 0.00000 0.00000 13 4XY 0.00000 -0.01450 0.00000 0.00210 0.00000 14 4XZ 0.00000 0.00069 0.00000 -0.03555 0.00000 15 4YZ 0.00069 0.00000 0.00000 0.00000 -0.03555 16 2 H 1S 0.13863 0.00000 -0.04251 0.00000 -0.05437 17 2S 1.57247 0.00000 -0.43340 0.00000 -0.10502 18 3PX 0.00000 -0.00818 0.00000 -0.00142 0.00000 19 3PY 0.00463 0.00000 -0.00205 0.00000 -0.00099 20 3PZ 0.00570 0.00000 0.00399 0.00000 -0.01850 21 3 H 1S -0.06932 0.12006 -0.04251 -0.04708 0.02718 22 2S -0.78623 1.36180 -0.43340 -0.09095 0.05251 23 3PX -0.00555 0.00143 -0.00178 -0.00110 -0.00018 24 3PY -0.00498 -0.00555 0.00103 -0.00018 -0.00131 25 3PZ -0.00285 0.00494 0.00399 -0.01602 0.00925 26 4 H 1S -0.06932 -0.12006 -0.04251 0.04708 0.02718 27 2S -0.78623 -1.36180 -0.43340 0.09095 0.05251 28 3PX 0.00555 0.00143 0.00178 -0.00110 0.00018 29 3PY -0.00498 0.00555 0.00103 0.00018 -0.00131 30 3PZ -0.00285 -0.00494 0.00399 0.01602 0.00925 31 5 B 1S 0.00000 0.00000 -0.03332 0.00000 0.00000 32 2S 0.00000 0.00000 0.02393 0.00000 0.00000 33 2PX 0.00000 -0.03243 0.00000 0.30280 0.00000 34 2PY -0.03243 0.00000 0.00000 0.00000 0.30280 35 2PZ 0.00000 0.00000 0.36098 0.00000 0.00000 36 3S 0.00000 0.00000 0.17205 0.00000 0.00000 37 3PX 0.00000 0.14105 0.00000 1.89410 0.00000 38 3PY 0.14105 0.00000 0.00000 0.00000 1.89410 39 3PZ 0.00000 0.00000 1.36332 0.00000 0.00000 40 4XX -0.00416 0.00000 0.01404 0.00000 -0.01681 41 4YY 0.00416 0.00000 0.01404 0.00000 0.01681 42 4ZZ 0.00000 0.00000 -0.00816 0.00000 0.00000 43 4XY 0.00000 -0.00480 0.00000 -0.01941 0.00000 44 4XZ 0.00000 -0.00615 0.00000 0.01425 0.00000 45 4YZ -0.00615 0.00000 0.00000 0.00000 0.01425 46 6 H 1S -0.00715 0.00000 0.04522 0.00000 0.10417 47 2S 0.02805 0.00000 0.31367 0.00000 1.89529 48 3PX 0.00000 0.00216 0.00000 0.01724 0.00000 49 3PY 0.00041 0.00000 -0.00391 0.00000 -0.00004 50 3PZ 0.00357 0.00000 0.01322 0.00000 -0.00017 51 7 H 1S 0.00357 -0.00619 0.04522 0.09022 -0.05209 52 2S -0.01402 0.02429 0.31367 1.64137 -0.94765 53 3PX 0.00076 0.00085 -0.00338 0.00428 0.00748 54 3PY 0.00173 0.00076 0.00195 0.00748 0.01292 55 3PZ -0.00179 0.00310 0.01322 -0.00015 0.00009 56 8 H 1S 0.00357 0.00619 0.04522 -0.09022 -0.05209 57 2S -0.01402 -0.02429 0.31367 -1.64137 -0.94765 58 3PX -0.00076 0.00085 0.00338 0.00428 -0.00748 59 3PY 0.00173 -0.00076 0.00195 -0.00748 0.01292 60 3PZ -0.00179 -0.00310 0.01322 0.00015 0.00009 16 17 18 19 20 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.24966 0.45502 0.45502 0.47852 0.65293 1 1 N 1S 0.04560 0.00000 0.00000 -0.00816 0.00000 2 2S -0.07644 0.00000 0.00000 0.15532 0.00000 3 2PX 0.00000 0.00000 0.05632 0.00000 0.00000 4 2PY 0.00000 0.05632 0.00000 0.00000 -0.38484 5 2PZ 0.09001 0.00000 0.00000 -0.05103 0.00000 6 3S -0.59531 0.00000 0.00000 -0.50704 0.00000 7 3PX 0.00000 0.00000 -0.06519 0.00000 0.00000 8 3PY 0.00000 -0.06519 0.00000 0.00000 1.17342 9 3PZ 0.54090 0.00000 0.00000 -0.09244 0.00000 10 4XX 0.00356 0.03143 0.00000 0.07593 0.13649 11 4YY 0.00356 -0.03143 0.00000 0.07593 -0.13649 12 4ZZ 0.04098 0.00000 0.00000 -0.10743 0.00000 13 4XY 0.00000 0.00000 0.03629 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02219 0.00000 0.00000 15 4YZ 0.00000 -0.02219 0.00000 0.00000 -0.07989 16 2 H 1S -0.00710 -0.14125 0.00000 0.12044 -0.70957 17 2S -0.04195 -0.10896 0.00000 -0.16196 0.23582 18 3PX 0.00000 0.00000 0.01617 0.00000 0.00000 19 3PY 0.00587 -0.00964 0.00000 0.01540 0.01001 20 3PZ 0.00770 -0.02902 0.00000 -0.03033 0.00556 21 3 H 1S -0.00710 0.07063 -0.12233 0.12044 0.35478 22 2S -0.04195 0.05448 -0.09436 -0.16196 -0.11791 23 3PX 0.00509 0.01118 -0.00318 0.01334 0.02417 24 3PY -0.00294 0.00972 0.01118 -0.00770 0.05187 25 3PZ 0.00770 0.01451 -0.02513 -0.03033 -0.00278 26 4 H 1S -0.00710 0.07063 0.12233 0.12044 0.35478 27 2S -0.04195 0.05448 0.09436 -0.16196 -0.11791 28 3PX -0.00509 -0.01118 -0.00318 -0.01334 -0.02417 29 3PY -0.00294 0.00972 -0.01118 -0.00770 0.05187 30 3PZ 0.00770 0.01451 0.02513 -0.03033 -0.00278 31 5 B 1S -0.19477 0.00000 0.00000 0.00082 0.00000 32 2S 0.29654 0.00000 0.00000 -0.21439 0.00000 33 2PX 0.00000 0.00000 -0.99399 0.00000 0.00000 34 2PY 0.00000 -0.99399 0.00000 0.00000 0.20769 35 2PZ 0.02110 0.00000 0.00000 -1.11153 0.00000 36 3S 3.13943 0.00000 0.00000 0.42913 0.00000 37 3PX 0.00000 0.00000 1.36126 0.00000 0.00000 38 3PY 0.00000 1.36126 0.00000 0.00000 -1.04246 39 3PZ 0.04289 0.00000 0.00000 1.28527 0.00000 40 4XX 0.03483 -0.03357 0.00000 -0.00083 0.01905 41 4YY 0.03483 0.03357 0.00000 -0.00083 -0.01905 42 4ZZ 0.03513 0.00000 0.00000 -0.02956 0.00000 43 4XY 0.00000 0.00000 -0.03877 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.01363 0.00000 0.00000 45 4YZ 0.00000 0.01363 0.00000 0.00000 0.13376 46 6 H 1S 0.00258 0.25215 0.00000 0.08526 0.12680 47 2S -1.37763 0.09205 0.00000 -0.07336 -0.64797 48 3PX 0.00000 0.00000 0.00343 0.00000 0.00000 49 3PY 0.00429 0.03807 0.00000 0.01105 -0.01322 50 3PZ -0.00062 0.01108 0.00000 -0.00750 -0.04431 51 7 H 1S 0.00258 -0.12608 0.21837 0.08526 -0.06340 52 2S -1.37763 -0.04603 0.07972 -0.07336 0.32398 53 3PX 0.00371 -0.01500 0.02941 0.00957 -0.00253 54 3PY -0.00214 0.01209 -0.01500 -0.00553 -0.01761 55 3PZ -0.00062 -0.00554 0.00960 -0.00750 0.02215 56 8 H 1S 0.00258 -0.12608 -0.21837 0.08526 -0.06340 57 2S -1.37763 -0.04603 -0.07972 -0.07336 0.32398 58 3PX -0.00371 0.01500 0.02941 -0.00957 0.00253 59 3PY -0.00214 0.01209 0.01500 -0.00553 -0.01761 60 3PZ -0.00062 -0.00554 -0.00960 -0.00750 0.02215 21 22 23 24 25 (E)--V (A1)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.65293 0.66846 0.78861 0.80145 0.80145 1 1 N 1S 0.00000 0.02561 -0.04283 0.00000 0.00000 2 2S 0.00000 -0.15149 0.56058 0.00000 0.00000 3 2PX -0.38484 0.00000 0.00000 -0.85558 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.85558 5 2PZ 0.00000 0.70048 0.03102 0.00000 0.00000 6 3S 0.00000 -0.22753 -1.26217 0.00000 0.00000 7 3PX 1.17342 0.00000 0.00000 1.54169 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -1.54169 9 3PZ 0.00000 -0.97449 0.61264 0.00000 0.00000 10 4XX 0.00000 0.01037 -0.02230 0.00000 0.15428 11 4YY 0.00000 0.01037 -0.02230 0.00000 -0.15428 12 4ZZ 0.00000 -0.09713 0.14316 0.00000 0.00000 13 4XY 0.15760 0.00000 0.00000 -0.17814 0.00000 14 4XZ -0.07989 0.00000 0.00000 0.12910 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.12910 16 2 H 1S 0.00000 0.19038 -0.54833 0.00000 -0.48218 17 2S 0.00000 0.04762 0.26527 0.00000 1.64342 18 3PX 0.06582 0.00000 0.00000 -0.03408 0.00000 19 3PY 0.00000 -0.00321 -0.07773 0.00000 -0.14403 20 3PZ 0.00000 -0.03232 -0.01009 0.00000 -0.06605 21 3 H 1S -0.61451 0.19038 -0.54833 0.41758 0.24109 22 2S 0.20422 0.04762 0.26527 -1.42325 -0.82171 23 3PX 0.02396 -0.00278 -0.06731 0.09950 0.07712 24 3PY 0.02417 0.00161 0.03886 -0.07712 -0.01045 25 3PZ 0.00482 -0.03232 -0.01009 0.05720 0.03303 26 4 H 1S 0.61451 0.19038 -0.54833 -0.41758 0.24109 27 2S -0.20422 0.04762 0.26527 1.42325 -0.82171 28 3PX 0.02396 0.00278 0.06731 0.09950 -0.07712 29 3PY -0.02417 0.00161 0.03886 0.07712 -0.01045 30 3PZ -0.00482 -0.03232 -0.01009 -0.05720 0.03303 31 5 B 1S 0.00000 -0.10321 -0.05809 0.00000 0.00000 32 2S 0.00000 -1.00324 -0.76239 0.00000 0.00000 33 2PX 0.20769 0.00000 0.00000 -0.09691 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.09691 35 2PZ 0.00000 0.05443 -0.26206 0.00000 0.00000 36 3S 0.00000 2.33140 2.23369 0.00000 0.00000 37 3PX -1.04246 0.00000 0.00000 0.07064 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.07064 39 3PZ 0.00000 -0.47392 0.59608 0.00000 0.00000 40 4XX 0.00000 -0.03177 -0.09029 0.00000 0.02464 41 4YY 0.00000 -0.03177 -0.09029 0.00000 -0.02464 42 4ZZ 0.00000 -0.19804 0.13202 0.00000 0.00000 43 4XY 0.02200 0.00000 0.00000 -0.02845 0.00000 44 4XZ 0.13376 0.00000 0.00000 -0.00280 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00280 46 6 H 1S 0.00000 -0.21582 -0.25872 0.00000 -0.10486 47 2S 0.00000 -0.58769 -0.28177 0.00000 0.03183 48 3PX -0.01907 0.00000 0.00000 0.00324 0.00000 49 3PY 0.00000 0.00453 0.01533 0.00000 -0.00228 50 3PZ 0.00000 0.01377 -0.00519 0.00000 0.02868 51 7 H 1S 0.10981 -0.21582 -0.25872 0.09081 0.05243 52 2S -0.56116 -0.58769 -0.28177 -0.02756 -0.01591 53 3PX -0.01468 0.00392 0.01328 0.00252 -0.00042 54 3PY -0.00253 -0.00226 -0.00767 0.00042 -0.00300 55 3PZ -0.03837 0.01377 -0.00519 -0.02484 -0.01434 56 8 H 1S -0.10981 -0.21582 -0.25872 -0.09081 0.05243 57 2S 0.56116 -0.58769 -0.28177 0.02756 -0.01591 58 3PX -0.01468 -0.00392 -0.01328 0.00252 0.00042 59 3PY 0.00253 -0.00226 -0.00767 -0.00042 -0.00300 60 3PZ 0.03837 0.01377 -0.00519 0.02484 -0.01434 26 27 28 29 30 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.88762 0.95662 0.95662 0.99972 1.18486 1 1 N 1S 0.01414 0.00000 0.00000 -0.01120 0.00000 2 2S -0.74064 0.00000 0.00000 0.30461 0.00000 3 2PX 0.00000 0.00000 -0.14332 0.00000 0.07801 4 2PY 0.00000 -0.14332 0.00000 0.00000 0.00000 5 2PZ -0.63324 0.00000 0.00000 -0.10308 0.00000 6 3S 1.37583 0.00000 0.00000 -0.90330 0.00000 7 3PX 0.00000 0.00000 0.38940 0.00000 -0.31019 8 3PY 0.00000 0.38940 0.00000 0.00000 0.00000 9 3PZ 1.96766 0.00000 0.00000 0.37852 0.00000 10 4XX -0.04583 0.04949 0.00000 0.03866 0.00000 11 4YY -0.04583 -0.04949 0.00000 0.03866 0.00000 12 4ZZ -0.12016 0.00000 0.00000 -0.00960 0.00000 13 4XY 0.00000 0.00000 0.05715 0.00000 -0.25565 14 4XZ 0.00000 0.00000 0.07120 0.00000 -0.37153 15 4YZ 0.00000 0.07120 0.00000 0.00000 0.00000 16 2 H 1S 0.13141 -0.09227 0.00000 -0.11545 0.00000 17 2S -1.08123 -0.31725 0.00000 0.07563 0.00000 18 3PX 0.00000 0.00000 0.04132 0.00000 -0.18948 19 3PY 0.06843 0.02116 0.00000 -0.01542 0.00000 20 3PZ 0.01308 -0.00412 0.00000 -0.02326 0.00000 21 3 H 1S 0.13141 0.04614 -0.07991 -0.11545 0.08101 22 2S -1.08123 0.15863 -0.27475 0.07563 0.10729 23 3PX 0.05926 0.00873 0.02620 -0.01336 -0.01979 24 3PY -0.03422 0.03628 0.00873 0.00771 -0.09797 25 3PZ 0.01308 0.00206 -0.00357 -0.02326 -0.11198 26 4 H 1S 0.13141 0.04614 0.07991 -0.11545 -0.08101 27 2S -1.08123 0.15863 0.27475 0.07563 -0.10729 28 3PX -0.05926 -0.00873 0.02620 0.01336 -0.01979 29 3PY -0.03422 0.03628 -0.00873 0.00771 0.09797 30 3PZ 0.01308 0.00206 0.00357 -0.02326 0.11198 31 5 B 1S -0.08731 0.00000 0.00000 0.02248 0.00000 32 2S -1.39049 0.00000 0.00000 -1.68168 0.00000 33 2PX 0.00000 0.00000 -0.59859 0.00000 -0.07514 34 2PY 0.00000 -0.59859 0.00000 0.00000 0.00000 35 2PZ -0.03137 0.00000 0.00000 0.29463 0.00000 36 3S 4.22029 0.00000 0.00000 4.48705 0.00000 37 3PX 0.00000 0.00000 1.33552 0.00000 0.10871 38 3PY 0.00000 1.33552 0.00000 0.00000 0.00000 39 3PZ 0.85630 0.00000 0.00000 -0.31862 0.00000 40 4XX -0.06571 0.33018 0.00000 0.13211 0.00000 41 4YY -0.06571 -0.33018 0.00000 0.13211 0.00000 42 4ZZ 0.08300 0.00000 0.00000 -0.17510 0.00000 43 4XY 0.00000 0.00000 0.38125 0.00000 0.27205 44 4XZ 0.00000 0.00000 -0.16809 0.00000 0.57187 45 4YZ 0.00000 -0.16809 0.00000 0.00000 0.00000 46 6 H 1S -0.19482 -0.81956 0.00000 0.57124 0.00000 47 2S -0.67389 1.77295 0.00000 -1.61127 0.00000 48 3PX 0.00000 0.00000 -0.04729 0.00000 -0.09735 49 3PY -0.00040 0.06776 0.00000 -0.05670 0.00000 50 3PZ -0.00309 0.01244 0.00000 0.00290 0.00000 51 7 H 1S -0.19482 0.40978 -0.70976 0.57124 -0.06723 52 2S -0.67389 -0.88647 1.53542 -1.61127 0.07770 53 3PX -0.00034 -0.04982 0.03900 -0.04910 0.00661 54 3PY 0.00020 -0.01853 -0.04982 0.02835 -0.06002 55 3PZ -0.00309 -0.00622 0.01077 0.00290 -0.09207 56 8 H 1S -0.19482 0.40978 0.70976 0.57124 0.06723 57 2S -0.67389 -0.88647 -1.53542 -1.61127 -0.07770 58 3PX 0.00034 0.04982 0.03900 0.04910 0.00661 59 3PY 0.00020 -0.01853 0.04982 0.02835 0.06002 60 3PZ -0.00309 -0.00622 -0.01077 0.00290 0.09207 31 32 33 34 35 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 1.18486 1.44160 1.54930 1.54930 1.66100 1 1 N 1S 0.00000 -0.12504 0.00000 0.00000 0.08460 2 2S 0.00000 -1.67441 0.00000 0.00000 0.20736 3 2PX 0.00000 0.00000 -0.13414 0.00000 0.00000 4 2PY 0.07801 0.00000 0.00000 -0.13414 0.00000 5 2PZ 0.00000 0.33152 0.00000 0.00000 0.26060 6 3S 0.00000 4.73105 0.00000 0.00000 -1.56748 7 3PX 0.00000 0.00000 0.66116 0.00000 0.00000 8 3PY -0.31019 0.00000 0.00000 0.66116 0.00000 9 3PZ 0.00000 -0.90005 0.00000 0.00000 -0.01879 10 4XX -0.22140 -0.25744 0.00000 -0.21418 -0.07735 11 4YY 0.22140 -0.25744 0.00000 0.21418 -0.07735 12 4ZZ 0.00000 -0.27555 0.00000 0.00000 0.48615 13 4XY 0.00000 0.00000 -0.24732 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.42449 0.00000 0.00000 15 4YZ -0.37153 0.00000 0.00000 -0.42449 0.00000 16 2 H 1S 0.09354 -0.51994 0.00000 -0.18233 0.28371 17 2S 0.12389 -0.25993 0.00000 -0.14684 0.02181 18 3PX 0.00000 0.00000 -0.09378 0.00000 0.00000 19 3PY 0.03677 -0.01736 0.00000 0.13151 0.03295 20 3PZ -0.12930 -0.01946 0.00000 -0.31123 0.06935 21 3 H 1S -0.04677 -0.51994 -0.15790 0.09116 0.28371 22 2S -0.06194 -0.25993 -0.12716 0.07342 0.02181 23 3PX -0.09797 -0.01503 0.07519 -0.09755 0.02854 24 3PY -0.13291 0.00868 -0.09755 -0.03746 -0.01648 25 3PZ 0.06465 -0.01946 -0.26953 0.15562 0.06935 26 4 H 1S -0.04677 -0.51994 0.15790 0.09116 0.28371 27 2S -0.06194 -0.25993 0.12716 0.07342 0.02181 28 3PX 0.09797 0.01503 0.07519 0.09755 -0.02854 29 3PY -0.13291 0.00868 0.09755 -0.03746 -0.01648 30 3PZ 0.06465 -0.01946 0.26953 0.15562 0.06935 31 5 B 1S 0.00000 0.08793 0.00000 0.00000 0.00340 32 2S 0.00000 0.46412 0.00000 0.00000 -0.76187 33 2PX 0.00000 0.00000 -0.01286 0.00000 0.00000 34 2PY -0.07514 0.00000 0.00000 -0.01286 0.00000 35 2PZ 0.00000 -0.39879 0.00000 0.00000 -0.07724 36 3S 0.00000 -2.99254 0.00000 0.00000 1.62642 37 3PX 0.00000 0.00000 -0.58564 0.00000 0.00000 38 3PY 0.10871 0.00000 0.00000 -0.58564 0.00000 39 3PZ 0.00000 -0.78135 0.00000 0.00000 0.58340 40 4XX 0.23560 -0.02008 0.00000 -0.25932 -0.34349 41 4YY -0.23560 -0.02008 0.00000 0.25932 -0.34349 42 4ZZ 0.00000 -0.02576 0.00000 0.00000 0.88035 43 4XY 0.00000 0.00000 -0.29944 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.47540 0.00000 0.00000 45 4YZ 0.57187 0.00000 0.00000 -0.47540 0.00000 46 6 H 1S -0.07763 0.21654 0.00000 -0.14764 0.27584 47 2S 0.08972 0.41936 0.00000 -0.24243 -0.42692 48 3PX 0.00000 0.00000 0.04144 0.00000 0.00000 49 3PY 0.04126 -0.01112 0.00000 -0.03464 -0.04754 50 3PZ -0.10632 -0.02642 0.00000 0.22238 -0.08116 51 7 H 1S 0.03881 0.21654 -0.12786 0.07382 0.27584 52 2S -0.04486 0.41936 -0.20995 0.12122 -0.42692 53 3PX -0.06002 -0.00963 -0.01562 0.03294 -0.04117 54 3PY -0.06270 0.00556 0.03294 0.02242 0.02377 55 3PZ 0.05316 -0.02642 0.19258 -0.11119 -0.08116 56 8 H 1S 0.03881 0.21654 0.12786 0.07382 0.27584 57 2S -0.04486 0.41936 0.20995 0.12122 -0.42692 58 3PX 0.06002 0.00963 -0.01562 -0.03294 0.04117 59 3PY -0.06270 0.00556 -0.03294 0.02242 0.02377 60 3PZ 0.05316 -0.02642 -0.19258 -0.11119 -0.08116 36 37 38 39 40 (E)--V (E)--V (A2)--V (A2)--V (E)--V Eigenvalues -- 1.76113 1.76113 2.00487 2.08661 2.18080 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.01772 0.00000 0.00000 0.00000 -0.24255 4 2PY 0.00000 0.01772 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX -0.12592 0.00000 0.00000 0.00000 0.86812 8 3PY 0.00000 -0.12592 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.02494 0.00000 0.00000 0.00000 11 4YY 0.00000 -0.02494 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.02880 0.00000 0.00000 0.00000 -0.61744 14 4XZ -0.01386 0.00000 0.00000 0.00000 0.37998 15 4YZ 0.00000 -0.01386 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.05835 0.00000 0.00000 0.00000 17 2S 0.00000 -0.02624 0.00000 0.00000 0.00000 18 3PX -0.02855 0.00000 0.58642 -0.00133 -0.22513 19 3PY 0.00000 0.01998 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.08332 0.00000 0.00000 0.00000 21 3 H 1S 0.05053 -0.02918 0.00000 0.00000 -0.61648 22 2S -0.02273 0.01312 0.00000 0.00000 0.05364 23 3PX 0.00784 -0.02101 -0.29321 0.00066 -0.35452 24 3PY -0.02101 -0.01642 -0.50786 0.00115 0.07470 25 3PZ -0.07216 0.04166 0.00000 0.00000 0.02703 26 4 H 1S -0.05053 -0.02918 0.00000 0.00000 0.61648 27 2S 0.02273 0.01312 0.00000 0.00000 -0.05364 28 3PX 0.00784 0.02101 -0.29321 0.00066 -0.35452 29 3PY 0.02101 -0.01642 0.50786 -0.00115 -0.07470 30 3PZ 0.07216 0.04166 0.00000 0.00000 -0.02703 31 5 B 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 0.12952 0.00000 0.00000 0.00000 -0.03536 34 2PY 0.00000 0.12952 0.00000 0.00000 0.00000 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 0.39463 0.00000 0.00000 0.00000 -0.28328 38 3PY 0.00000 0.39463 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.64095 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.64095 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.74010 0.00000 0.00000 0.00000 -0.08487 44 4XZ -0.40649 0.00000 0.00000 0.00000 -0.15752 45 4YZ 0.00000 -0.40649 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.74216 0.00000 0.00000 0.00000 47 2S 0.00000 -0.16630 0.00000 0.00000 0.00000 48 3PX -0.20819 0.00000 0.00130 0.57817 -0.05569 49 3PY 0.00000 -0.20570 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.05246 0.00000 0.00000 0.00000 51 7 H 1S 0.64273 -0.37108 0.00000 0.00000 -0.02559 52 2S -0.14402 0.08315 0.00000 0.00000 -0.10371 53 3PX -0.20632 -0.00108 -0.00065 -0.28908 -0.03197 54 3PY -0.00108 -0.20757 -0.00113 -0.50071 -0.01370 55 3PZ 0.04543 -0.02623 0.00000 0.00000 -0.07793 56 8 H 1S -0.64273 -0.37108 0.00000 0.00000 0.02559 57 2S 0.14402 0.08315 0.00000 0.00000 0.10371 58 3PX -0.20632 0.00108 -0.00065 -0.28908 -0.03197 59 3PY 0.00108 -0.20757 0.00113 0.50071 0.01370 60 3PZ -0.04543 -0.02623 0.00000 0.00000 0.07793 41 42 43 44 45 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.18080 2.27085 2.27085 2.29468 2.44352 1 1 N 1S 0.00000 0.00000 0.00000 0.06446 0.00000 2 2S 0.00000 0.00000 0.00000 0.27946 0.00000 3 2PX 0.00000 -0.04675 0.00000 0.00000 0.04762 4 2PY -0.24255 0.00000 -0.04675 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.09278 0.00000 6 3S 0.00000 0.00000 0.00000 -1.53143 0.00000 7 3PX 0.00000 0.31548 0.00000 0.00000 0.57667 8 3PY 0.86812 0.00000 0.31548 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 1.59614 0.00000 10 4XX -0.53472 0.00000 0.08751 0.43255 0.00000 11 4YY 0.53472 0.00000 -0.08751 0.43255 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.74649 0.00000 13 4XY 0.00000 0.10105 0.00000 0.00000 0.13728 14 4XZ 0.00000 -0.34194 0.00000 0.00000 -0.34275 15 4YZ 0.37998 0.00000 -0.34194 0.00000 0.00000 16 2 H 1S -0.71186 0.00000 0.06940 -0.07878 0.00000 17 2S 0.06194 0.00000 -0.24566 -0.14011 0.00000 18 3PX 0.00000 -0.26902 0.00000 0.00000 -0.39258 19 3PY -0.39765 0.00000 -0.20362 -0.03175 0.00000 20 3PZ 0.03121 0.00000 0.54126 -0.28319 0.00000 21 3 H 1S 0.35593 0.06010 -0.03470 -0.07878 -0.03546 22 2S -0.03097 -0.21275 0.12283 -0.14011 -0.20087 23 3PX 0.07470 -0.21997 -0.02832 -0.02750 -0.10825 24 3PY -0.26826 -0.02832 -0.25267 0.01588 -0.16416 25 3PZ -0.01561 0.46874 -0.27063 -0.28319 0.27675 26 4 H 1S 0.35593 -0.06010 -0.03470 -0.07878 0.03546 27 2S -0.03097 0.21275 0.12283 -0.14011 0.20087 28 3PX -0.07470 -0.21997 0.02832 0.02750 -0.10825 29 3PY -0.26826 0.02832 -0.25267 0.01588 0.16416 30 3PZ -0.01561 -0.46874 -0.27063 -0.28319 -0.27675 31 5 B 1S 0.00000 0.00000 0.00000 -0.09077 0.00000 32 2S 0.00000 0.00000 0.00000 0.25182 0.00000 33 2PX 0.00000 -0.08788 0.00000 0.00000 -0.14118 34 2PY -0.03536 0.00000 -0.08788 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.64728 0.00000 36 3S 0.00000 0.00000 0.00000 2.00479 0.00000 37 3PX 0.00000 0.30094 0.00000 0.00000 -0.44303 38 3PY -0.28328 0.00000 0.30094 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.80030 0.00000 40 4XX -0.07350 0.00000 0.00130 -0.42704 0.00000 41 4YY 0.07350 0.00000 -0.00130 -0.42704 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.67507 0.00000 43 4XY 0.00000 0.00150 0.00000 0.00000 0.16302 44 4XZ 0.00000 0.15642 0.00000 0.00000 -0.45189 45 4YZ -0.15752 0.00000 0.15642 0.00000 0.00000 46 6 H 1S -0.02955 0.00000 -0.09124 0.06977 0.00000 47 2S -0.11976 0.00000 0.29542 -0.32689 0.00000 48 3PX 0.00000 -0.11958 0.00000 0.00000 0.45914 49 3PY -0.02406 0.00000 -0.10929 -0.03377 0.00000 50 3PZ -0.08999 0.00000 0.52651 -0.16153 0.00000 51 7 H 1S 0.01477 -0.07901 0.04562 0.06977 0.07879 52 2S 0.05988 0.25584 -0.14771 -0.32689 -0.28218 53 3PX -0.01370 -0.11187 -0.00445 -0.02924 0.13728 54 3PY -0.04778 -0.00445 -0.11701 0.01688 0.18583 55 3PZ 0.04499 0.45597 -0.26325 -0.16153 -0.38409 56 8 H 1S 0.01477 0.07901 0.04562 0.06977 -0.07879 57 2S 0.05988 -0.25584 -0.14771 -0.32689 0.28218 58 3PX 0.01370 -0.11187 0.00445 0.02924 0.13728 59 3PY -0.04778 0.00445 -0.11701 0.01688 -0.18583 60 3PZ 0.04499 -0.45597 -0.26325 -0.16153 0.38409 46 47 48 49 50 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.44352 2.44843 2.69220 2.69220 2.72317 1 1 N 1S 0.00000 -0.01383 0.00000 0.00000 -0.02838 2 2S 0.00000 -0.05304 0.00000 0.00000 0.05597 3 2PX 0.00000 0.00000 -0.11958 0.00000 0.00000 4 2PY 0.04762 0.00000 0.00000 -0.11958 0.00000 5 2PZ 0.00000 0.03557 0.00000 0.00000 -0.01421 6 3S 0.00000 0.35356 0.00000 0.00000 0.36976 7 3PX 0.00000 0.00000 -0.22031 0.00000 0.00000 8 3PY 0.57667 0.00000 0.00000 -0.22031 0.00000 9 3PZ 0.00000 -0.07140 0.00000 0.00000 0.69009 10 4XX 0.11889 0.05776 0.00000 -0.13128 -0.38492 11 4YY -0.11889 0.05776 0.00000 0.13128 -0.38492 12 4ZZ 0.00000 -0.26689 0.00000 0.00000 0.61707 13 4XY 0.00000 0.00000 -0.15159 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.04884 0.00000 0.00000 15 4YZ -0.34275 0.00000 0.00000 0.04884 0.00000 16 2 H 1S -0.04095 -0.05084 0.00000 -0.00144 -0.00199 17 2S -0.23195 0.04829 0.00000 0.24875 -0.18794 18 3PX 0.00000 0.00000 0.22471 0.00000 0.00000 19 3PY -0.01347 -0.02242 0.00000 -0.12578 0.27174 20 3PZ 0.31956 0.01152 0.00000 -0.14084 -0.58584 21 3 H 1S 0.02047 -0.05084 -0.00125 0.00072 -0.00199 22 2S 0.11597 0.04829 0.21543 -0.12438 -0.18794 23 3PX -0.16416 -0.01942 -0.03816 0.15177 0.23533 24 3PY -0.29781 0.01121 0.15177 0.13709 -0.13587 25 3PZ -0.15978 0.01152 -0.12197 0.07042 -0.58584 26 4 H 1S 0.02047 -0.05084 0.00125 0.00072 -0.00199 27 2S 0.11597 0.04829 -0.21543 -0.12438 -0.18794 28 3PX 0.16416 0.01942 -0.03816 -0.15177 -0.23533 29 3PY -0.29781 0.01121 -0.15177 0.13709 -0.13587 30 3PZ -0.15978 0.01152 0.12197 0.07042 -0.58584 31 5 B 1S 0.00000 0.00120 0.00000 0.00000 -0.01087 32 2S 0.00000 0.23566 0.00000 0.00000 0.23403 33 2PX 0.00000 0.00000 -0.09970 0.00000 0.00000 34 2PY -0.14118 0.00000 0.00000 -0.09970 0.00000 35 2PZ 0.00000 -0.06304 0.00000 0.00000 0.00400 36 3S 0.00000 -0.31022 0.00000 0.00000 0.18422 37 3PX 0.00000 0.00000 -0.37464 0.00000 0.00000 38 3PY -0.44303 0.00000 0.00000 -0.37464 0.00000 39 3PZ 0.00000 -0.42320 0.00000 0.00000 0.07079 40 4XX 0.14118 -0.20874 0.00000 0.38810 -0.07724 41 4YY -0.14118 -0.20874 0.00000 -0.38810 -0.07724 42 4ZZ 0.00000 0.39024 0.00000 0.00000 -0.21772 43 4XY 0.00000 0.00000 0.44814 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.43774 0.00000 0.00000 45 4YZ -0.45189 0.00000 0.00000 0.43774 0.00000 46 6 H 1S 0.09098 0.06274 0.00000 0.07663 -0.02205 47 2S -0.32583 -0.03388 0.00000 -0.37963 0.03581 48 3PX 0.00000 0.00000 0.71264 0.00000 0.00000 49 3PY 0.02999 -0.19329 0.00000 -0.22889 0.03614 50 3PZ -0.44351 0.56943 0.00000 0.33167 0.07893 51 7 H 1S -0.04549 0.06274 0.06637 -0.03832 -0.02205 52 2S 0.16292 -0.03388 -0.32877 0.18982 0.03581 53 3PX 0.18583 -0.16739 0.00649 0.40769 0.03130 54 3PY 0.35185 0.09664 0.40769 0.47726 -0.01807 55 3PZ 0.22176 0.56943 0.28724 -0.16584 0.07893 56 8 H 1S -0.04549 0.06274 -0.06637 -0.03832 -0.02205 57 2S 0.16292 -0.03388 0.32877 0.18982 0.03581 58 3PX -0.18583 0.16739 0.00649 -0.40769 -0.03130 59 3PY 0.35185 0.09664 -0.40769 0.47726 -0.01807 60 3PZ 0.22176 0.56943 -0.28724 -0.16584 0.07893 51 52 53 54 55 (E)--V (E)--V (A1)--V (A1)--V (E)--V Eigenvalues -- 2.90719 2.90719 3.04076 3.16436 3.21906 1 1 N 1S 0.00000 0.00000 -0.08162 -0.18241 0.00000 2 2S 0.00000 0.00000 0.29035 0.76921 0.00000 3 2PX 0.07835 0.00000 0.00000 0.00000 -0.40621 4 2PY 0.00000 -0.07835 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.05282 0.37190 0.00000 6 3S 0.00000 0.00000 0.68208 1.61475 0.00000 7 3PX -0.32876 0.00000 0.00000 0.00000 -0.53084 8 3PY 0.00000 0.32876 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.01182 0.64904 0.00000 10 4XX 0.00000 0.63542 -0.13478 -0.01347 0.00000 11 4YY 0.00000 -0.63542 -0.13478 -0.01347 0.00000 12 4ZZ 0.00000 0.00000 -0.10809 -0.90346 0.00000 13 4XY -0.73372 0.00000 0.00000 0.00000 0.33887 14 4XZ -0.57814 0.00000 0.00000 0.00000 -0.44202 15 4YZ 0.00000 0.57814 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.01400 -0.11117 -0.38398 0.00000 17 2S 0.00000 -0.10521 -0.11726 -0.47556 0.00000 18 3PX 0.74307 0.00000 0.00000 0.00000 0.12601 19 3PY 0.00000 0.05961 0.21107 0.63015 0.00000 20 3PZ 0.00000 -0.43630 0.07047 0.24208 0.00000 21 3 H 1S -0.01213 -0.00700 -0.11117 -0.38398 0.40862 22 2S 0.09111 0.05260 -0.11726 -0.47556 0.27315 23 3PX 0.14106 -0.34757 0.18279 0.54572 -0.39137 24 3PY 0.34757 -0.54240 -0.10554 -0.31507 0.29871 25 3PZ 0.37785 0.21815 0.07047 0.24208 -0.12121 26 4 H 1S 0.01213 -0.00700 -0.11117 -0.38398 -0.40862 27 2S -0.09111 0.05260 -0.11726 -0.47556 -0.27315 28 3PX 0.14106 0.34757 -0.18279 -0.54572 -0.39137 29 3PY -0.34757 -0.54240 -0.10554 -0.31507 -0.29871 30 3PZ -0.37785 0.21815 0.07047 0.24208 0.12121 31 5 B 1S 0.00000 0.00000 -0.10230 0.02790 0.00000 32 2S 0.00000 0.00000 0.85741 -0.44547 0.00000 33 2PX -0.15496 0.00000 0.00000 0.00000 0.81749 34 2PY 0.00000 0.15496 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 -0.33405 0.24996 0.00000 36 3S 0.00000 0.00000 0.57719 0.08938 0.00000 37 3PX 0.11847 0.00000 0.00000 0.00000 0.31975 38 3PY 0.00000 -0.11847 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 -0.14971 0.23002 0.00000 40 4XX 0.00000 0.08306 0.21235 -0.09544 0.00000 41 4YY 0.00000 -0.08306 0.21235 -0.09544 0.00000 42 4ZZ 0.00000 0.00000 -0.61150 0.48159 0.00000 43 4XY -0.09591 0.00000 0.00000 0.00000 0.78308 44 4XZ -0.15132 0.00000 0.00000 0.00000 -0.41108 45 4YZ 0.00000 0.15132 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.02882 -0.21749 0.07921 0.00000 47 2S 0.00000 -0.00045 -0.37753 0.11725 0.00000 48 3PX -0.07947 0.00000 0.00000 0.00000 0.07109 49 3PY 0.00000 0.09840 -0.65859 0.22628 0.00000 50 3PZ 0.00000 0.19271 -0.20127 0.04017 0.00000 51 7 H 1S -0.02496 -0.01441 -0.21749 0.07921 0.45694 52 2S 0.00039 0.00022 -0.37753 0.11725 0.38697 53 3PX -0.09367 -0.00820 -0.57036 0.19596 0.72416 54 3PY 0.00820 0.08420 0.32930 -0.11314 -0.37705 55 3PZ -0.16689 -0.09636 -0.20127 0.04017 0.15817 56 8 H 1S 0.02496 -0.01441 -0.21749 0.07921 -0.45694 57 2S -0.00039 0.00022 -0.37753 0.11725 -0.38697 58 3PX -0.09367 0.00820 0.57036 -0.19596 0.72416 59 3PY -0.00820 0.08420 0.32930 -0.11314 0.37705 60 3PZ 0.16689 -0.09636 -0.20127 0.04017 -0.15817 56 57 58 59 60 (E)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 3.21906 3.40173 3.40173 3.63713 4.11373 1 1 N 1S 0.00000 0.00000 0.00000 -0.09107 -0.46574 2 2S 0.00000 0.00000 0.00000 0.06422 0.63438 3 2PX 0.00000 0.71344 0.00000 0.00000 0.00000 4 2PY -0.40621 0.00000 0.71344 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.07304 -0.21421 6 3S 0.00000 0.00000 0.00000 0.56383 3.47958 7 3PX 0.00000 0.94932 0.00000 0.00000 0.00000 8 3PY -0.53084 0.00000 0.94932 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.14929 -0.62144 10 4XX 0.29347 0.00000 -0.81090 -0.36731 -1.89726 11 4YY -0.29347 0.00000 0.81090 -0.36731 -1.89726 12 4ZZ 0.00000 0.00000 0.00000 -0.08555 -1.40927 13 4XY 0.00000 -0.93635 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.70225 0.00000 0.00000 0.00000 15 4YZ -0.44202 0.00000 0.70225 0.00000 0.00000 16 2 H 1S 0.47184 0.00000 -0.95115 0.07952 0.41673 17 2S 0.31541 0.00000 -0.59728 -0.11627 -0.23911 18 3PX 0.00000 -0.02987 0.00000 0.00000 0.00000 19 3PY -0.56383 0.00000 0.97005 -0.08819 -0.52484 20 3PZ -0.13996 0.00000 0.39547 0.05123 -0.16661 21 3 H 1S -0.23592 -0.82372 0.47557 0.07952 0.41673 22 2S -0.15770 -0.51726 0.29864 -0.11627 -0.23911 23 3PX 0.29871 0.72007 -0.43298 -0.07637 -0.45453 24 3PY -0.04645 -0.43298 0.22011 0.04409 0.26242 25 3PZ 0.06998 0.34249 -0.19773 0.05123 -0.16661 26 4 H 1S -0.23592 0.82372 0.47557 0.07952 0.41673 27 2S -0.15770 0.51726 0.29864 -0.11627 -0.23911 28 3PX -0.29871 0.72007 0.43298 0.07637 0.45453 29 3PY -0.04645 0.43298 0.22011 0.04409 0.26242 30 3PZ 0.06998 -0.34249 -0.19773 0.05123 -0.16661 31 5 B 1S 0.00000 0.00000 0.00000 -0.47245 0.09965 32 2S 0.00000 0.00000 0.00000 3.87371 -0.62611 33 2PX 0.00000 0.41927 0.00000 0.00000 0.00000 34 2PY 0.81749 0.00000 0.41927 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00304 -0.11846 36 3S 0.00000 0.00000 0.00000 1.11479 -1.68962 37 3PX 0.00000 0.10224 0.00000 0.00000 0.00000 38 3PY 0.31975 0.00000 0.10224 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.04372 -0.44195 40 4XX 0.67817 0.00000 0.44117 -2.28465 0.39051 41 4YY -0.67817 0.00000 -0.44117 -2.28465 0.39051 42 4ZZ 0.00000 0.00000 0.00000 -2.04169 0.45920 43 4XY 0.00000 0.50942 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.18965 0.00000 0.00000 0.00000 45 4YZ -0.41108 0.00000 -0.18965 0.00000 0.00000 46 6 H 1S 0.52763 0.00000 0.30427 0.27320 0.01570 47 2S 0.44683 0.00000 0.25354 -0.30036 0.28283 48 3PX 0.00000 0.10078 0.00000 0.00000 0.00000 49 3PY 0.94185 0.00000 0.49975 0.24949 -0.01332 50 3PZ 0.18264 0.00000 0.21269 0.06141 -0.00763 51 7 H 1S -0.26382 0.26350 -0.15213 0.27320 0.01570 52 2S -0.22342 0.21957 -0.12677 -0.30036 0.28283 53 3PX -0.37705 0.40001 -0.17276 0.21606 -0.01153 54 3PY 0.28878 -0.17276 0.20052 -0.12474 0.00666 55 3PZ -0.09132 0.18419 -0.10634 0.06141 -0.00763 56 8 H 1S -0.26382 -0.26350 -0.15213 0.27320 0.01570 57 2S -0.22342 -0.21957 -0.12677 -0.30036 0.28283 58 3PX 0.37705 0.40001 0.17276 -0.21606 0.01153 59 3PY 0.28878 0.17276 0.20052 -0.12474 0.00666 60 3PZ -0.09132 -0.18419 -0.10634 0.06141 -0.00763 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.05990 2 2S -0.11906 0.39915 3 2PX 0.00000 0.00000 0.50007 4 2PY 0.00000 0.00000 0.00000 0.50007 5 2PZ 0.02358 -0.05697 0.00000 0.00000 0.60331 6 3S -0.19342 0.43023 0.00000 0.00000 -0.15934 7 3PX 0.00000 0.00000 0.25380 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25380 0.00000 9 3PZ 0.02275 -0.05656 0.00000 0.00000 0.39034 10 4XX -0.01284 -0.00809 0.00000 -0.01311 -0.00026 11 4YY -0.01284 -0.00809 0.00000 0.01311 -0.00026 12 4ZZ -0.01262 -0.00968 0.00000 0.00000 0.00465 13 4XY 0.00000 0.00000 -0.01513 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02148 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02148 0.00000 16 2 H 1S -0.05044 0.10517 0.00000 0.28076 0.10042 17 2S 0.00126 -0.00618 0.00000 0.16286 0.07383 18 3PX 0.00000 0.00000 0.01229 0.00000 0.00000 19 3PY 0.00727 -0.01478 0.00000 -0.00943 -0.00937 20 3PZ 0.00343 -0.00733 0.00000 -0.00614 0.01332 21 3 H 1S -0.05044 0.10517 0.24315 -0.14038 0.10042 22 2S 0.00126 -0.00618 0.14104 -0.08143 0.07383 23 3PX 0.00630 -0.01280 -0.00400 0.00940 -0.00811 24 3PY -0.00364 0.00739 0.00940 0.00686 0.00468 25 3PZ 0.00343 -0.00733 -0.00531 0.00307 0.01332 26 4 H 1S -0.05044 0.10517 -0.24315 -0.14038 0.10042 27 2S 0.00126 -0.00618 -0.14104 -0.08143 0.07383 28 3PX -0.00630 0.01280 -0.00400 -0.00940 0.00811 29 3PY -0.00364 0.00739 -0.00940 0.00686 0.00468 30 3PZ 0.00343 -0.00733 0.00531 0.00307 0.01332 31 5 B 1S 0.00528 -0.00832 0.00000 0.00000 0.05021 32 2S -0.00543 0.00520 0.00000 0.00000 -0.05953 33 2PX 0.00000 0.00000 -0.00694 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.00694 0.00000 35 2PZ -0.04208 0.09600 0.00000 0.00000 -0.23139 36 3S 0.01686 -0.04280 0.00000 0.00000 -0.01658 37 3PX 0.00000 0.00000 -0.02441 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.02441 0.00000 39 3PZ -0.00199 0.00469 0.00000 0.00000 -0.04919 40 4XX 0.00326 -0.00737 0.00000 -0.00224 0.01548 41 4YY 0.00326 -0.00737 0.00000 0.00224 0.01548 42 4ZZ -0.00803 0.01970 0.00000 0.00000 -0.03038 43 4XY 0.00000 0.00000 -0.00259 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00809 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00809 0.00000 46 6 H 1S 0.00815 -0.02124 0.00000 0.01915 0.02696 47 2S 0.00974 -0.02467 0.00000 0.02665 0.05315 48 3PX 0.00000 0.00000 0.00012 0.00000 0.00000 49 3PY -0.00010 0.00008 0.00000 0.00036 -0.00100 50 3PZ -0.00053 0.00102 0.00000 0.00013 -0.00270 51 7 H 1S 0.00815 -0.02124 0.01659 -0.00958 0.02696 52 2S 0.00974 -0.02467 0.02308 -0.01332 0.05315 53 3PX -0.00009 0.00007 0.00030 -0.00011 -0.00087 54 3PY 0.00005 -0.00004 -0.00011 0.00018 0.00050 55 3PZ -0.00053 0.00102 0.00011 -0.00006 -0.00270 56 8 H 1S 0.00815 -0.02124 -0.01659 -0.00958 0.02696 57 2S 0.00974 -0.02467 -0.02308 -0.01332 0.05315 58 3PX 0.00009 -0.00007 0.00030 0.00011 0.00087 59 3PY 0.00005 -0.00004 0.00011 0.00018 0.00050 60 3PZ -0.00053 0.00102 -0.00011 -0.00006 -0.00270 6 7 8 9 10 6 3S 0.48804 7 3PX 0.00000 0.12916 8 3PY 0.00000 0.00000 0.12916 9 3PZ -0.12487 0.00000 0.00000 0.25369 10 4XX -0.00772 0.00000 -0.00655 0.00018 0.00067 11 4YY -0.00772 0.00000 0.00655 0.00018 -0.00007 12 4ZZ -0.01139 0.00000 0.00000 0.00360 0.00026 13 4XY 0.00000 -0.00757 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01056 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01056 0.00000 -0.00066 16 2 H 1S 0.09462 0.00000 0.14180 0.05928 -0.00982 17 2S -0.02098 0.00000 0.08142 0.04809 -0.00476 18 3PX 0.00000 0.00624 0.00000 0.00000 0.00000 19 3PY -0.01408 0.00000 -0.00479 -0.00529 0.00055 20 3PZ -0.01000 0.00000 -0.00320 0.00893 0.00025 21 3 H 1S 0.09462 0.12280 -0.07090 0.05928 0.00150 22 2S -0.02098 0.07051 -0.04071 0.04809 0.00216 23 3PX -0.01219 -0.00203 0.00478 -0.00458 0.00002 24 3PY 0.00704 0.00478 0.00348 0.00264 -0.00033 25 3PZ -0.01000 -0.00277 0.00160 0.00893 0.00004 26 4 H 1S 0.09462 -0.12280 -0.07090 0.05928 0.00150 27 2S -0.02098 -0.07051 -0.04071 0.04809 0.00216 28 3PX 0.01219 -0.00203 -0.00478 0.00458 -0.00002 29 3PY 0.00704 -0.00478 0.00348 0.00264 -0.00033 30 3PZ -0.01000 0.00277 0.00160 0.00893 0.00004 31 5 B 1S 0.00629 0.00000 0.00000 0.02571 0.00061 32 2S -0.01659 0.00000 0.00000 -0.03378 -0.00149 33 2PX 0.00000 0.00649 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00649 0.00000 0.00297 35 2PZ 0.15133 0.00000 0.00000 -0.15522 -0.00079 36 3S -0.06504 0.00000 0.00000 -0.00496 -0.00017 37 3PX 0.00000 -0.00826 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00826 0.00000 0.00179 39 3PZ 0.01606 0.00000 0.00000 -0.03229 0.00017 40 4XX -0.01144 0.00000 -0.00059 0.01051 0.00027 41 4YY -0.01144 0.00000 0.00059 0.01051 -0.00015 42 4ZZ 0.02721 0.00000 0.00000 -0.02068 -0.00025 43 4XY 0.00000 -0.00068 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00398 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00398 0.00000 -0.00025 46 6 H 1S -0.04542 0.00000 0.00251 0.02122 -0.00303 47 2S -0.05218 0.00000 0.00510 0.03802 -0.00351 48 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 49 3PY -0.00080 0.00000 0.00004 -0.00049 -0.00010 50 3PZ 0.00133 0.00000 -0.00007 -0.00176 -0.00006 51 7 H 1S -0.04542 0.00217 -0.00125 0.02122 0.00074 52 2S -0.05218 0.00442 -0.00255 0.03802 0.00106 53 3PX -0.00069 0.00008 0.00007 -0.00042 0.00000 54 3PY 0.00040 0.00007 0.00016 0.00024 0.00004 55 3PZ 0.00133 -0.00006 0.00003 -0.00176 0.00000 56 8 H 1S -0.04542 -0.00217 -0.00125 0.02122 0.00074 57 2S -0.05218 -0.00442 -0.00255 0.03802 0.00106 58 3PX 0.00069 0.00008 -0.00007 0.00042 0.00000 59 3PY 0.00040 -0.00007 0.00016 0.00024 0.00004 60 3PZ 0.00133 0.00006 0.00003 -0.00176 0.00000 11 12 13 14 15 11 4YY 0.00067 12 4ZZ 0.00026 0.00051 13 4XY 0.00000 0.00000 0.00049 14 4XZ 0.00000 0.00000 -0.00076 0.00126 15 4YZ 0.00066 0.00000 0.00000 0.00000 0.00126 16 2 H 1S 0.00528 -0.00170 0.00000 0.00000 0.01273 17 2S 0.00446 0.00091 0.00000 0.00000 0.00820 18 3PX 0.00000 0.00000 -0.00037 0.00053 0.00000 19 3PY 0.00006 0.00026 0.00000 0.00000 -0.00040 20 3PZ -0.00003 0.00024 0.00000 0.00000 -0.00018 21 3 H 1S -0.00605 -0.00170 -0.00755 0.01103 -0.00637 22 2S -0.00246 0.00091 -0.00461 0.00710 -0.00410 23 3PX 0.00051 0.00023 0.00012 -0.00017 0.00040 24 3PY 0.00003 -0.00013 -0.00028 0.00040 0.00030 25 3PZ 0.00018 0.00024 0.00014 -0.00016 0.00009 26 4 H 1S -0.00605 -0.00170 0.00755 -0.01103 -0.00637 27 2S -0.00246 0.00091 0.00461 -0.00710 -0.00410 28 3PX -0.00051 -0.00023 0.00012 -0.00017 -0.00040 29 3PY 0.00003 -0.00013 0.00028 -0.00040 0.00030 30 3PZ 0.00018 0.00024 -0.00014 0.00016 0.00009 31 5 B 1S 0.00061 -0.00368 0.00000 0.00000 0.00000 32 2S -0.00149 0.00422 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00343 -0.01003 0.00000 34 2PY -0.00297 0.00000 0.00000 0.00000 -0.01003 35 2PZ -0.00079 -0.00515 0.00000 0.00000 0.00000 36 3S -0.00017 0.00420 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00207 -0.00506 0.00000 38 3PY -0.00179 0.00000 0.00000 0.00000 -0.00506 39 3PZ 0.00017 -0.00082 0.00000 0.00000 0.00000 40 4XX -0.00015 0.00042 0.00000 0.00000 -0.00064 41 4YY 0.00027 0.00042 0.00000 0.00000 0.00064 42 4ZZ -0.00025 -0.00081 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00028 -0.00073 0.00000 44 4XZ 0.00000 0.00000 -0.00029 0.00047 0.00000 45 4YZ 0.00025 0.00000 0.00000 0.00000 0.00047 46 6 H 1S 0.00199 0.00335 0.00000 0.00000 0.00784 47 2S 0.00259 0.00340 0.00000 0.00000 0.00934 48 3PX 0.00000 0.00000 0.00004 -0.00014 0.00000 49 3PY 0.00000 0.00015 0.00000 0.00000 0.00016 50 3PZ 0.00002 -0.00001 0.00000 0.00000 0.00013 51 7 H 1S -0.00178 0.00335 -0.00251 0.00679 -0.00392 52 2S -0.00198 0.00340 -0.00305 0.00809 -0.00467 53 3PX -0.00008 0.00013 -0.00003 0.00009 -0.00013 54 3PY 0.00001 -0.00007 0.00004 -0.00013 -0.00006 55 3PZ -0.00004 -0.00001 -0.00004 0.00012 -0.00007 56 8 H 1S -0.00178 0.00335 0.00251 -0.00679 -0.00392 57 2S -0.00198 0.00340 0.00305 -0.00809 -0.00467 58 3PX 0.00008 -0.00013 -0.00003 0.00009 0.00013 59 3PY 0.00001 -0.00007 -0.00004 0.00013 -0.00006 60 3PZ -0.00004 -0.00001 0.00004 -0.00012 -0.00007 16 17 18 19 20 16 2 H 1S 0.20933 17 2S 0.10656 0.06735 18 3PX 0.00000 0.00000 0.00030 19 3PY -0.01144 -0.00425 0.00000 0.00095 20 3PZ -0.00284 -0.00007 0.00000 0.00015 0.00048 21 3 H 1S -0.02917 -0.03425 0.00597 -0.00352 0.00208 22 2S -0.03425 -0.01875 0.00346 0.00032 0.00248 23 3PX -0.00006 0.00201 -0.00010 0.00049 -0.00009 24 3PY 0.00693 0.00284 0.00023 -0.00052 -0.00010 25 3PZ 0.00208 0.00248 -0.00013 -0.00002 0.00034 26 4 H 1S -0.02917 -0.03425 -0.00597 -0.00352 0.00208 27 2S -0.03425 -0.01875 -0.00346 0.00032 0.00248 28 3PX 0.00006 -0.00201 -0.00010 -0.00049 0.00009 29 3PY 0.00693 0.00284 -0.00023 -0.00052 -0.00010 30 3PZ 0.00208 0.00248 0.00013 -0.00002 0.00034 31 5 B 1S 0.00608 0.00090 0.00000 -0.00067 0.00057 32 2S -0.00795 0.00521 0.00000 0.00059 -0.00113 33 2PX 0.00000 0.00000 -0.00013 0.00000 0.00000 34 2PY -0.02360 -0.03749 0.00000 -0.00006 -0.00232 35 2PZ -0.01756 -0.03264 0.00000 0.00075 -0.00634 36 3S -0.01430 0.00643 0.00000 0.00180 0.00048 37 3PX 0.00000 0.00000 -0.00058 0.00000 0.00000 38 3PY -0.02182 -0.02246 0.00000 0.00038 -0.00069 39 3PZ -0.00837 -0.00719 0.00000 0.00079 -0.00111 40 4XX -0.00144 -0.00041 0.00000 0.00002 0.00034 41 4YY 0.00327 0.00495 0.00000 -0.00004 0.00055 42 4ZZ -0.00023 -0.00425 0.00000 -0.00018 -0.00094 43 4XY 0.00000 0.00000 -0.00006 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00020 0.00000 0.00000 45 4YZ 0.00480 0.00309 0.00000 -0.00015 -0.00007 46 6 H 1S 0.02516 0.04201 0.00000 -0.00009 0.00250 47 2S 0.03576 0.05148 0.00000 -0.00056 0.00328 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00039 0.00092 0.00000 0.00000 0.00002 50 3PZ 0.00012 0.00025 0.00000 0.00001 -0.00004 51 7 H 1S -0.01227 -0.00544 0.00038 0.00024 0.00026 52 2S -0.01156 -0.00601 0.00054 -0.00005 0.00074 53 3PX -0.00040 -0.00024 0.00001 0.00000 -0.00004 54 3PY 0.00001 -0.00034 0.00000 -0.00001 -0.00001 55 3PZ -0.00038 -0.00051 0.00000 0.00001 -0.00009 56 8 H 1S -0.01227 -0.00544 -0.00038 0.00024 0.00026 57 2S -0.01156 -0.00601 -0.00054 -0.00005 0.00074 58 3PX 0.00040 0.00024 0.00001 0.00000 0.00004 59 3PY 0.00001 -0.00034 0.00000 -0.00001 -0.00001 60 3PZ -0.00038 -0.00051 0.00000 0.00001 -0.00009 21 22 23 24 25 21 3 H 1S 0.20933 22 2S 0.10656 0.06735 23 3PX -0.00990 -0.00368 0.00079 24 3PY 0.00572 0.00213 -0.00028 0.00046 25 3PZ -0.00284 -0.00007 0.00013 -0.00008 0.00048 26 4 H 1S -0.02917 -0.03425 -0.00603 -0.00341 0.00208 27 2S -0.03425 -0.01875 -0.00146 -0.00316 0.00248 28 3PX 0.00603 0.00146 -0.00073 0.00013 -0.00005 29 3PY -0.00341 -0.00316 -0.00013 0.00011 0.00012 30 3PZ 0.00208 0.00248 0.00005 0.00012 0.00034 31 5 B 1S 0.00608 0.00090 -0.00058 0.00033 0.00057 32 2S -0.00795 0.00521 0.00051 -0.00029 -0.00113 33 2PX -0.02044 -0.03247 -0.00008 -0.00003 -0.00201 34 2PY 0.01180 0.01875 -0.00003 -0.00011 0.00116 35 2PZ -0.01756 -0.03264 0.00065 -0.00037 -0.00634 36 3S -0.01430 0.00643 0.00156 -0.00090 0.00048 37 3PX -0.01890 -0.01945 0.00014 -0.00042 -0.00060 38 3PY 0.01091 0.01123 -0.00042 -0.00034 0.00035 39 3PZ -0.00837 -0.00719 0.00069 -0.00040 -0.00111 40 4XX 0.00209 0.00361 -0.00005 -0.00003 0.00050 41 4YY -0.00026 0.00093 0.00003 0.00004 0.00039 42 4ZZ -0.00023 -0.00425 -0.00016 0.00009 -0.00094 43 4XY -0.00235 -0.00268 0.00001 -0.00004 -0.00011 44 4XZ 0.00416 0.00268 -0.00006 0.00015 -0.00006 45 4YZ -0.00240 -0.00154 0.00015 0.00011 0.00003 46 6 H 1S -0.01227 -0.00544 0.00040 0.00021 0.00026 47 2S -0.01156 -0.00601 0.00022 0.00049 0.00074 48 3PX -0.00019 -0.00041 0.00000 0.00000 -0.00003 49 3PY -0.00035 -0.00004 0.00001 0.00000 -0.00003 50 3PZ -0.00038 -0.00051 0.00001 0.00000 -0.00009 51 7 H 1S 0.02516 0.04201 -0.00008 0.00004 0.00250 52 2S 0.03576 0.05148 -0.00049 0.00028 0.00328 53 3PX 0.00034 0.00080 0.00000 0.00000 0.00001 54 3PY -0.00020 -0.00046 0.00000 0.00000 -0.00001 55 3PZ 0.00012 0.00025 0.00001 0.00000 -0.00004 56 8 H 1S -0.01227 -0.00544 0.00002 -0.00045 0.00026 57 2S -0.01156 -0.00601 -0.00032 -0.00044 0.00074 58 3PX 0.00021 -0.00017 0.00000 0.00001 0.00001 59 3PY 0.00034 0.00037 0.00000 0.00000 0.00004 60 3PZ -0.00038 -0.00051 0.00001 -0.00001 -0.00009 26 27 28 29 30 26 4 H 1S 0.20933 27 2S 0.10656 0.06735 28 3PX 0.00990 0.00368 0.00079 29 3PY 0.00572 0.00213 0.00028 0.00046 30 3PZ -0.00284 -0.00007 -0.00013 -0.00008 0.00048 31 5 B 1S 0.00608 0.00090 0.00058 0.00033 0.00057 32 2S -0.00795 0.00521 -0.00051 -0.00029 -0.00113 33 2PX 0.02044 0.03247 -0.00008 0.00003 0.00201 34 2PY 0.01180 0.01875 0.00003 -0.00011 0.00116 35 2PZ -0.01756 -0.03264 -0.00065 -0.00037 -0.00634 36 3S -0.01430 0.00643 -0.00156 -0.00090 0.00048 37 3PX 0.01890 0.01945 0.00014 0.00042 0.00060 38 3PY 0.01091 0.01123 0.00042 -0.00034 0.00035 39 3PZ -0.00837 -0.00719 -0.00069 -0.00040 -0.00111 40 4XX 0.00209 0.00361 0.00005 -0.00003 0.00050 41 4YY -0.00026 0.00093 -0.00003 0.00004 0.00039 42 4ZZ -0.00023 -0.00425 0.00016 0.00009 -0.00094 43 4XY 0.00235 0.00268 0.00001 0.00004 0.00011 44 4XZ -0.00416 -0.00268 -0.00006 -0.00015 0.00006 45 4YZ -0.00240 -0.00154 -0.00015 0.00011 0.00003 46 6 H 1S -0.01227 -0.00544 -0.00040 0.00021 0.00026 47 2S -0.01156 -0.00601 -0.00022 0.00049 0.00074 48 3PX 0.00019 0.00041 0.00000 0.00000 0.00003 49 3PY -0.00035 -0.00004 -0.00001 0.00000 -0.00003 50 3PZ -0.00038 -0.00051 -0.00001 0.00000 -0.00009 51 7 H 1S -0.01227 -0.00544 -0.00002 -0.00045 0.00026 52 2S -0.01156 -0.00601 0.00032 -0.00044 0.00074 53 3PX -0.00021 0.00017 0.00000 -0.00001 -0.00001 54 3PY 0.00034 0.00037 0.00000 0.00000 0.00004 55 3PZ -0.00038 -0.00051 -0.00001 -0.00001 -0.00009 56 8 H 1S 0.02516 0.04201 0.00008 0.00004 0.00250 57 2S 0.03576 0.05148 0.00049 0.00028 0.00328 58 3PX -0.00034 -0.00080 0.00000 0.00000 -0.00001 59 3PY -0.00020 -0.00046 0.00000 0.00000 -0.00001 60 3PZ 0.00012 0.00025 -0.00001 0.00000 -0.00004 31 32 33 34 35 31 5 B 1S 2.04323 32 2S 0.00083 0.18002 33 2PX 0.00000 0.00000 0.28483 34 2PY 0.00000 0.00000 0.00000 0.28483 35 2PZ 0.02176 -0.03802 0.00000 0.00000 0.12492 36 3S -0.12660 0.11578 0.00000 0.00000 -0.04462 37 3PX 0.00000 0.00000 0.11764 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.11764 0.00000 39 3PZ 0.00329 -0.01108 0.00000 0.00000 0.02461 40 4XX -0.02048 0.00301 0.00000 0.01579 -0.00910 41 4YY -0.02048 0.00301 0.00000 -0.01579 -0.00910 42 4ZZ -0.01633 -0.00544 0.00000 0.00000 0.01748 43 4XY 0.00000 0.00000 0.01824 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00378 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00378 0.00000 46 6 H 1S -0.06005 0.09404 0.00000 -0.20549 -0.04903 47 2S -0.04275 0.08605 0.00000 -0.23998 -0.05704 48 3PX 0.00000 0.00000 0.00415 0.00000 0.00000 49 3PY -0.00297 0.00564 0.00000 -0.00422 -0.00162 50 3PZ -0.00068 0.00129 0.00000 -0.00377 0.00081 51 7 H 1S -0.06005 0.09404 -0.17796 0.10274 -0.04903 52 2S -0.04275 0.08605 -0.20783 0.11999 -0.05704 53 3PX -0.00258 0.00488 -0.00213 0.00362 -0.00140 54 3PY 0.00149 -0.00282 0.00362 0.00206 0.00081 55 3PZ -0.00068 0.00129 -0.00326 0.00188 0.00081 56 8 H 1S -0.06005 0.09404 0.17796 0.10274 -0.04903 57 2S -0.04275 0.08605 0.20783 0.11999 -0.05704 58 3PX 0.00258 -0.00488 -0.00213 -0.00362 0.00140 59 3PY 0.00149 -0.00282 -0.00362 0.00206 0.00081 60 3PZ -0.00068 0.00129 0.00326 0.00188 0.00081 36 37 38 39 40 36 3S 0.08844 37 3PX 0.00000 0.04952 38 3PY 0.00000 0.00000 0.04952 39 3PZ -0.00960 0.00000 0.00000 0.00550 40 4XX 0.00461 0.00000 0.00660 -0.00176 0.00172 41 4YY 0.00461 0.00000 -0.00660 -0.00176 -0.00004 42 4ZZ -0.00573 0.00000 0.00000 0.00320 -0.00111 43 4XY 0.00000 0.00762 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00190 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00190 0.00000 -0.00024 46 6 H 1S 0.06889 0.00000 -0.08548 -0.01130 -0.00725 47 2S 0.06376 0.00000 -0.10001 -0.01288 -0.00881 48 3PX 0.00000 0.00170 0.00000 0.00000 0.00000 49 3PY 0.00385 0.00000 -0.00176 -0.00044 -0.00008 50 3PZ 0.00069 0.00000 -0.00156 0.00012 -0.00026 51 7 H 1S 0.06889 -0.07403 0.04274 -0.01130 0.00992 52 2S 0.06376 -0.08661 0.05001 -0.01288 0.01127 53 3PX 0.00334 -0.00089 0.00150 -0.00038 0.00033 54 3PY -0.00193 0.00150 0.00084 0.00022 0.00004 55 3PZ 0.00069 -0.00135 0.00078 0.00012 0.00006 56 8 H 1S 0.06889 0.07403 0.04274 -0.01130 0.00992 57 2S 0.06376 0.08661 0.05001 -0.01288 0.01127 58 3PX -0.00334 -0.00089 -0.00150 0.00038 -0.00033 59 3PY -0.00193 -0.00150 0.00084 0.00022 0.00004 60 3PZ 0.00069 0.00135 0.00078 0.00012 0.00006 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00111 0.00275 43 4XY 0.00000 0.00000 0.00118 44 4XZ 0.00000 0.00000 -0.00028 0.00018 45 4YZ 0.00024 0.00000 0.00000 0.00000 0.00018 46 6 H 1S 0.01564 -0.00640 0.00000 0.00000 0.00295 47 2S 0.01796 -0.00760 0.00000 0.00000 0.00352 48 3PX 0.00000 0.00000 0.00026 -0.00005 0.00000 49 3PY 0.00039 -0.00020 0.00000 0.00000 0.00006 50 3PZ 0.00016 0.00012 0.00000 0.00000 0.00005 51 7 H 1S -0.00153 -0.00640 -0.01145 0.00256 -0.00148 52 2S -0.00212 -0.00760 -0.01338 0.00304 -0.00176 53 3PX -0.00007 -0.00017 -0.00014 0.00003 -0.00005 54 3PY -0.00019 0.00010 0.00023 -0.00005 -0.00002 55 3PZ -0.00015 0.00012 -0.00021 0.00004 -0.00003 56 8 H 1S -0.00153 -0.00640 0.01145 -0.00256 -0.00148 57 2S -0.00212 -0.00760 0.01338 -0.00304 -0.00176 58 3PX 0.00007 0.00017 -0.00014 0.00003 0.00005 59 3PY -0.00019 0.00010 -0.00023 0.00005 -0.00002 60 3PZ -0.00015 0.00012 0.00021 -0.00004 -0.00003 46 47 48 49 50 46 6 H 1S 0.20654 47 2S 0.22933 0.25781 48 3PX 0.00000 0.00000 0.00006 49 3PY 0.00619 0.00646 0.00000 0.00025 50 3PZ 0.00315 0.00345 0.00000 0.00009 0.00007 51 7 H 1S -0.01644 -0.03125 -0.00259 0.00160 -0.00093 52 2S -0.03125 -0.04678 -0.00302 0.00111 -0.00132 53 3PX 0.00010 -0.00055 -0.00003 0.00010 -0.00002 54 3PY -0.00304 -0.00317 0.00005 -0.00012 -0.00005 55 3PZ -0.00093 -0.00132 -0.00005 0.00001 -0.00001 56 8 H 1S -0.01644 -0.03125 0.00259 0.00160 -0.00093 57 2S -0.03125 -0.04678 0.00302 0.00111 -0.00132 58 3PX -0.00010 0.00055 -0.00003 -0.00010 0.00002 59 3PY -0.00304 -0.00317 -0.00005 -0.00012 -0.00005 60 3PZ -0.00093 -0.00132 0.00005 0.00001 -0.00001 51 52 53 54 55 51 7 H 1S 0.20654 52 2S 0.22933 0.25781 53 3PX 0.00536 0.00560 0.00020 54 3PY -0.00309 -0.00323 -0.00008 0.00011 55 3PZ 0.00315 0.00345 0.00008 -0.00005 0.00007 56 8 H 1S -0.01644 -0.03125 0.00268 0.00144 -0.00093 57 2S -0.03125 -0.04678 0.00247 0.00206 -0.00132 58 3PX -0.00268 -0.00247 -0.00017 0.00003 -0.00003 59 3PY 0.00144 0.00206 -0.00003 0.00001 0.00004 60 3PZ -0.00093 -0.00132 0.00003 0.00004 -0.00001 56 57 58 59 60 56 8 H 1S 0.20654 57 2S 0.22933 0.25781 58 3PX -0.00536 -0.00560 0.00020 59 3PY -0.00309 -0.00323 0.00008 0.00011 60 3PZ 0.00315 0.00345 -0.00008 -0.00005 0.00007 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.05990 2 2S -0.02646 0.39915 3 2PX 0.00000 0.00000 0.50007 4 2PY 0.00000 0.00000 0.00000 0.50007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.60331 6 3S -0.03324 0.33365 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13180 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13180 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.20270 10 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 11 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 12 4ZZ -0.00064 -0.00616 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00171 0.02713 0.00000 0.08496 0.01165 17 2S 0.00010 -0.00261 0.00000 0.02963 0.00515 18 3PX 0.00000 0.00000 0.00181 0.00000 0.00000 19 3PY -0.00035 0.00442 0.00000 0.00297 0.00166 20 3PZ -0.00006 0.00084 0.00000 0.00109 0.00106 21 3 H 1S -0.00171 0.02713 0.06372 0.02124 0.01165 22 2S 0.00010 -0.00261 0.02223 0.00741 0.00515 23 3PX -0.00026 0.00331 0.00080 0.00188 0.00124 24 3PY -0.00009 0.00110 0.00188 0.00022 0.00041 25 3PZ -0.00006 0.00084 0.00081 0.00027 0.00106 26 4 H 1S -0.00171 0.02713 0.06372 0.02124 0.01165 27 2S 0.00010 -0.00261 0.02223 0.00741 0.00515 28 3PX -0.00026 0.00331 0.00080 0.00188 0.00124 29 3PY -0.00009 0.00110 0.00188 0.00022 0.00041 30 3PZ -0.00006 0.00084 0.00081 0.00027 0.00106 31 5 B 1S 0.00000 -0.00001 0.00000 0.00000 -0.00022 32 2S -0.00005 0.00050 0.00000 0.00000 0.00730 33 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 35 2PZ -0.00094 0.01635 0.00000 0.00000 0.04455 36 3S 0.00058 -0.00895 0.00000 0.00000 0.00209 37 3PX 0.00000 0.00000 -0.00275 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00275 0.00000 39 3PZ -0.00015 0.00187 0.00000 0.00000 0.00657 40 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00049 41 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00049 42 4ZZ -0.00014 0.00360 0.00000 0.00000 0.00745 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00061 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 46 6 H 1S 0.00000 -0.00003 0.00000 -0.00003 -0.00007 47 2S 0.00007 -0.00142 0.00000 -0.00078 -0.00261 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 -0.00003 -0.00002 -0.00001 -0.00007 52 2S 0.00007 -0.00142 -0.00058 -0.00019 -0.00261 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00003 -0.00002 -0.00001 -0.00007 57 2S 0.00007 -0.00142 -0.00058 -0.00019 -0.00261 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.48804 7 3PX 0.00000 0.12916 8 3PY 0.00000 0.00000 0.12916 9 3PZ 0.00000 0.00000 0.00000 0.25369 10 4XX -0.00517 0.00000 0.00000 0.00000 0.00067 11 4YY -0.00517 0.00000 0.00000 0.00000 -0.00002 12 4ZZ -0.00763 0.00000 0.00000 0.00000 0.00009 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03835 0.00000 0.07327 0.01174 -0.00141 17 2S -0.01474 0.00000 0.04089 0.00925 -0.00180 18 3PX 0.00000 0.00150 0.00000 0.00000 0.00000 19 3PY 0.00280 0.00000 0.00017 0.00056 -0.00008 20 3PZ 0.00076 0.00000 0.00034 0.00179 -0.00001 21 3 H 1S 0.03835 0.05495 0.01832 0.01174 0.00058 22 2S -0.01474 0.03067 0.01022 0.00925 0.00092 23 3PX 0.00210 -0.00007 0.00057 0.00042 0.00000 24 3PY 0.00070 0.00057 0.00060 0.00014 -0.00009 25 3PZ 0.00076 0.00025 0.00008 0.00179 -0.00001 26 4 H 1S 0.03835 0.05495 0.01832 0.01174 0.00058 27 2S -0.01474 0.03067 0.01022 0.00925 0.00092 28 3PX 0.00210 -0.00007 0.00057 0.00042 0.00000 29 3PY 0.00070 0.00057 0.00060 0.00014 -0.00009 30 3PZ 0.00076 0.00025 0.00008 0.00179 -0.00001 31 5 B 1S 0.00025 0.00000 0.00000 -0.00273 0.00000 32 2S -0.00444 0.00000 0.00000 0.01608 -0.00010 33 2PX 0.00000 0.00133 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00133 0.00000 0.00000 35 2PZ 0.04498 0.00000 0.00000 0.05588 -0.00010 36 3S -0.02816 0.00000 0.00000 0.00233 -0.00003 37 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 39 3PZ 0.00977 0.00000 0.00000 0.00779 0.00006 40 4XX -0.00169 0.00000 0.00000 -0.00334 0.00001 41 4YY -0.00169 0.00000 0.00000 -0.00334 0.00000 42 4ZZ 0.00847 0.00000 0.00000 0.00916 -0.00003 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00077 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000 46 6 H 1S -0.00159 0.00000 -0.00014 -0.00194 0.00000 47 2S -0.00920 0.00000 -0.00079 -0.00994 -0.00017 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY -0.00001 0.00000 0.00000 0.00002 0.00000 50 3PZ 0.00004 0.00000 0.00000 0.00011 0.00000 51 7 H 1S -0.00159 -0.00010 -0.00003 -0.00194 0.00000 52 2S -0.00920 -0.00059 -0.00020 -0.00994 0.00006 53 3PX -0.00001 0.00000 0.00000 0.00002 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 55 3PZ 0.00004 0.00000 0.00000 0.00011 0.00000 56 8 H 1S -0.00159 -0.00010 -0.00003 -0.00194 0.00000 57 2S -0.00920 -0.00059 -0.00020 -0.00994 0.00006 58 3PX -0.00001 0.00000 0.00000 0.00002 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 60 3PZ 0.00004 0.00000 0.00000 0.00011 0.00000 11 12 13 14 15 11 4YY 0.00067 12 4ZZ 0.00009 0.00051 13 4XY 0.00000 0.00000 0.00049 14 4XZ 0.00000 0.00000 0.00000 0.00126 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 16 2 H 1S 0.00245 -0.00032 0.00000 0.00000 0.00271 17 2S 0.00198 0.00035 0.00000 0.00000 0.00036 18 3PX 0.00000 0.00000 -0.00012 0.00007 0.00000 19 3PY -0.00002 -0.00006 0.00000 0.00000 0.00010 20 3PZ 0.00001 0.00001 0.00000 0.00000 -0.00003 21 3 H 1S -0.00135 -0.00032 0.00182 0.00204 0.00068 22 2S -0.00097 0.00035 0.00023 0.00027 0.00009 23 3PX -0.00012 -0.00004 0.00002 0.00003 0.00006 24 3PY 0.00000 -0.00001 -0.00002 0.00006 0.00001 25 3PZ -0.00002 0.00001 0.00002 -0.00002 -0.00001 26 4 H 1S -0.00135 -0.00032 0.00182 0.00204 0.00068 27 2S -0.00097 0.00035 0.00023 0.00027 0.00009 28 3PX -0.00012 -0.00004 0.00002 0.00003 0.00006 29 3PY 0.00000 -0.00001 -0.00002 0.00006 0.00001 30 3PZ -0.00002 0.00001 0.00002 -0.00002 -0.00001 31 5 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 32 2S -0.00010 0.00089 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00100 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00100 35 2PZ -0.00010 -0.00161 0.00000 0.00000 0.00000 36 3S -0.00003 0.00108 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00052 39 3PZ 0.00006 -0.00031 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 41 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 42 4ZZ -0.00003 -0.00031 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 6 H 1S 0.00000 0.00002 0.00000 0.00000 0.00004 47 2S 0.00016 0.00030 0.00000 0.00000 0.00036 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00002 0.00000 0.00003 0.00001 52 2S -0.00011 0.00030 0.00003 0.00027 0.00009 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00002 0.00000 0.00003 0.00001 57 2S -0.00011 0.00030 0.00003 0.00027 0.00009 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20933 17 2S 0.07015 0.06735 18 3PX 0.00000 0.00000 0.00030 19 3PY 0.00000 0.00000 0.00000 0.00095 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 21 3 H 1S -0.00092 -0.00632 0.00011 0.00011 0.00000 22 2S -0.00632 -0.00858 0.00020 -0.00003 0.00000 23 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 24 3PY 0.00022 0.00029 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00092 -0.00632 0.00011 0.00011 0.00000 27 2S -0.00632 -0.00858 0.00020 -0.00003 0.00000 28 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 29 3PY 0.00022 0.00029 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S -0.00011 0.00067 0.00000 0.00000 0.00002 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00031 -0.00246 0.00000 0.00000 0.00003 35 2PZ -0.00050 -0.00459 0.00000 -0.00001 0.00018 36 3S -0.00121 0.00177 0.00000 -0.00004 -0.00002 37 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 38 3PY -0.00200 -0.00444 0.00000 0.00000 0.00004 39 3PZ -0.00164 -0.00304 0.00000 -0.00005 0.00010 40 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 41 4YY 0.00002 0.00041 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 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 0.00007 0.00017 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 47 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 52 2S -0.00034 -0.00089 -0.00001 0.00000 -0.00002 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 57 2S -0.00034 -0.00089 -0.00001 0.00000 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20933 22 2S 0.07015 0.06735 23 3PX 0.00000 0.00000 0.00079 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 26 4 H 1S -0.00092 -0.00632 0.00022 0.00000 0.00000 27 2S -0.00632 -0.00858 0.00017 0.00000 0.00000 28 3PX 0.00022 0.00017 0.00003 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S -0.00011 0.00067 0.00000 0.00000 0.00002 33 2PX -0.00023 -0.00185 0.00000 0.00000 0.00003 34 2PY -0.00008 -0.00062 0.00000 0.00000 0.00001 35 2PZ -0.00050 -0.00459 -0.00001 0.00000 0.00018 36 3S -0.00121 0.00177 -0.00003 -0.00001 -0.00002 37 3PX -0.00150 -0.00333 0.00000 0.00000 0.00003 38 3PY -0.00050 -0.00111 0.00000 -0.00001 0.00001 39 3PZ -0.00164 -0.00304 -0.00004 -0.00001 0.00010 40 4XX 0.00001 0.00029 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00005 0.00013 0.00000 0.00000 0.00000 45 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 47 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 52 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 57 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20933 27 2S 0.07015 0.06735 28 3PX 0.00000 0.00000 0.00079 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 31 5 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S -0.00011 0.00067 0.00000 0.00000 0.00002 33 2PX -0.00023 -0.00185 0.00000 0.00000 0.00003 34 2PY -0.00008 -0.00062 0.00000 0.00000 0.00001 35 2PZ -0.00050 -0.00459 -0.00001 0.00000 0.00018 36 3S -0.00121 0.00177 -0.00003 -0.00001 -0.00002 37 3PX -0.00150 -0.00333 0.00000 0.00000 0.00003 38 3PY -0.00050 -0.00111 0.00000 -0.00001 0.00001 39 3PZ -0.00164 -0.00304 -0.00004 -0.00001 0.00010 40 4XX 0.00001 0.00029 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00005 0.00013 0.00000 0.00000 0.00000 45 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 47 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 52 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 57 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 B 1S 2.04323 32 2S 0.00019 0.18002 33 2PX 0.00000 0.00000 0.28483 34 2PY 0.00000 0.00000 0.00000 0.28483 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12492 36 3S -0.02516 0.09815 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07336 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07336 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01535 40 4XX -0.00187 0.00217 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00217 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00393 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 6 H 1S -0.00164 0.02553 0.00000 0.07810 0.00486 47 2S -0.00450 0.04451 0.00000 0.08396 0.00520 48 3PX 0.00000 0.00000 0.00058 0.00000 0.00000 49 3PY -0.00010 0.00131 0.00000 0.00118 0.00018 50 3PZ -0.00001 0.00008 0.00000 0.00041 0.00009 51 7 H 1S -0.00164 0.02553 0.05857 0.01952 0.00486 52 2S -0.00450 0.04451 0.06297 0.02099 0.00520 53 3PX -0.00007 0.00098 0.00037 0.00066 0.00013 54 3PY -0.00002 0.00033 0.00066 0.00007 0.00004 55 3PZ -0.00001 0.00008 0.00031 0.00010 0.00009 56 8 H 1S -0.00164 0.02553 0.05857 0.01952 0.00486 57 2S -0.00450 0.04451 0.06297 0.02099 0.00520 58 3PX -0.00007 0.00098 0.00037 0.00066 0.00013 59 3PY -0.00002 0.00033 0.00066 0.00007 0.00004 60 3PZ -0.00001 0.00008 0.00031 0.00010 0.00009 36 37 38 39 40 36 3S 0.08844 37 3PX 0.00000 0.04952 38 3PY 0.00000 0.00000 0.04952 39 3PZ 0.00000 0.00000 0.00000 0.00550 40 4XX 0.00290 0.00000 0.00000 0.00000 0.00172 41 4YY 0.00290 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00361 0.00000 0.00000 0.00000 -0.00037 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.02294 0.00000 0.03798 0.00131 -0.00067 47 2S 0.04353 0.00000 0.06022 0.00202 -0.00305 48 3PX 0.00000 0.00027 0.00000 0.00000 0.00000 49 3PY 0.00048 0.00000 0.00003 0.00002 -0.00001 50 3PZ 0.00002 0.00000 0.00007 0.00002 -0.00001 51 7 H 1S 0.02294 0.02849 0.00950 0.00131 0.00350 52 2S 0.04353 0.04516 0.01505 0.00202 0.00488 53 3PX 0.00036 -0.00002 0.00012 0.00002 0.00006 54 3PY 0.00012 0.00012 0.00010 0.00001 -0.00001 55 3PZ 0.00002 0.00005 0.00002 0.00002 0.00001 56 8 H 1S 0.02294 0.02849 0.00950 0.00131 0.00350 57 2S 0.04353 0.04516 0.01505 0.00202 0.00488 58 3PX 0.00036 -0.00002 0.00012 0.00002 0.00006 59 3PY 0.00012 0.00012 0.00010 0.00001 -0.00001 60 3PZ 0.00002 0.00005 0.00002 0.00002 0.00001 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00037 0.00275 43 4XY 0.00000 0.00000 0.00118 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 6 H 1S 0.00688 -0.00074 0.00000 0.00000 0.00046 47 2S 0.00829 -0.00269 0.00000 0.00000 0.00018 48 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 49 3PY 0.00014 -0.00002 0.00000 0.00000 0.00001 50 3PZ 0.00003 -0.00001 0.00000 0.00000 -0.00001 51 7 H 1S -0.00027 -0.00074 0.00298 0.00035 0.00012 52 2S -0.00079 -0.00269 0.00116 0.00014 0.00005 53 3PX -0.00001 -0.00002 0.00003 0.00000 0.00001 54 3PY -0.00001 -0.00001 0.00000 0.00001 0.00000 55 3PZ -0.00001 -0.00001 0.00002 -0.00001 0.00000 56 8 H 1S -0.00027 -0.00074 0.00298 0.00035 0.00012 57 2S -0.00079 -0.00269 0.00116 0.00014 0.00005 58 3PX -0.00001 -0.00002 0.00003 0.00000 0.00001 59 3PY -0.00001 -0.00001 0.00000 0.00001 0.00000 60 3PZ -0.00001 -0.00001 0.00002 -0.00001 0.00000 46 47 48 49 50 46 6 H 1S 0.20654 47 2S 0.15097 0.25781 48 3PX 0.00000 0.00000 0.00006 49 3PY 0.00000 0.00000 0.00000 0.00025 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 51 7 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 52 2S -0.00300 -0.01432 0.00011 0.00007 0.00000 53 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 54 3PY 0.00002 0.00020 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 57 2S -0.00300 -0.01432 0.00011 0.00007 0.00000 58 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 59 3PY 0.00002 0.00020 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20654 52 2S 0.15097 0.25781 53 3PX 0.00000 0.00000 0.00020 54 3PY 0.00000 0.00000 0.00000 0.00011 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 56 8 H 1S -0.00010 -0.00300 0.00002 0.00000 0.00000 57 2S -0.00300 -0.01432 0.00018 0.00000 0.00000 58 3PX 0.00002 0.00018 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20654 57 2S 0.15097 0.25781 58 3PX 0.00000 0.00000 0.00020 59 3PY 0.00000 0.00000 0.00000 0.00011 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 Gross orbital populations: 1 1 1 N 1S 1.99170 2 2S 0.78793 3 2PX 0.80888 4 2PY 0.80888 5 2PZ 0.92329 6 3S 0.84721 7 3PX 0.43246 8 3PY 0.43246 9 3PZ 0.57301 10 4XX -0.01098 11 4YY -0.01098 12 4ZZ -0.01311 13 4XY 0.00460 14 4XZ 0.00809 15 4YZ 0.00809 16 2 H 1S 0.50809 17 2S 0.16555 18 3PX 0.00416 19 3PY 0.01325 20 3PZ 0.00658 21 3 H 1S 0.50809 22 2S 0.16555 23 3PX 0.01098 24 3PY 0.00643 25 3PZ 0.00658 26 4 H 1S 0.50809 27 2S 0.16555 28 3PX 0.01098 29 3PY 0.00643 30 3PZ 0.00658 31 5 B 1S 1.99158 32 2S 0.51483 33 2PX 0.60244 34 2PY 0.60244 35 2PZ 0.31551 36 3S 0.33496 37 3PX 0.25541 38 3PY 0.25541 39 3PZ 0.04274 40 4XX 0.01261 41 4YY 0.01261 42 4ZZ 0.00905 43 4XY 0.00958 44 4XZ 0.00281 45 4YZ 0.00281 46 6 H 1S 0.52254 47 2S 0.58878 48 3PX 0.00108 49 3PY 0.00363 50 3PZ 0.00090 51 7 H 1S 0.52254 52 2S 0.58878 53 3PX 0.00300 54 3PY 0.00172 55 3PZ 0.00090 56 8 H 1S 0.52254 57 2S 0.58878 58 3PX 0.00300 59 3PY 0.00172 60 3PZ 0.00090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.475462 0.338593 0.338593 0.338593 0.183017 -0.027569 2 H 0.338593 0.418716 -0.021324 -0.021324 -0.017564 0.003402 3 H 0.338593 -0.021324 0.418716 -0.021324 -0.017564 -0.001439 4 H 0.338593 -0.021324 -0.021324 0.418716 -0.017564 -0.001439 5 B 0.183017 -0.017564 -0.017564 -0.017564 3.582326 0.417385 6 H -0.027569 0.003402 -0.001439 -0.001439 0.417385 0.766660 7 H -0.027569 -0.001439 0.003402 -0.001439 0.417385 -0.020036 8 H -0.027569 -0.001439 -0.001439 0.003402 0.417385 -0.020036 7 8 1 N -0.027569 -0.027569 2 H -0.001439 -0.001439 3 H 0.003402 -0.001439 4 H -0.001439 0.003402 5 B 0.417385 0.417385 6 H -0.020036 -0.020036 7 H 0.766660 -0.020036 8 H -0.020036 0.766660 Mulliken charges: 1 1 N -0.591550 2 H 0.302379 3 H 0.302379 4 H 0.302379 5 B 0.035193 6 H -0.116926 7 H -0.116926 8 H -0.116926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315586 5 B -0.315586 APT charges: 1 1 N -0.364251 2 H 0.180947 3 H 0.180952 4 H 0.180952 5 B 0.527456 6 H -0.235357 7 H -0.235356 8 H -0.235356 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.178601 5 B -0.178613 Electronic spatial extent (au): = 117.9177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5627 Tot= 5.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5712 YY= -15.5712 ZZ= -16.1163 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1817 YY= 0.1817 ZZ= -0.3634 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5932 ZZZ= 18.3724 XYY= 0.0000 XXY= -1.5932 XXZ= 8.1074 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1074 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2809 YYYY= -34.2809 ZZZZ= -106.6990 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7847 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4270 XXZZ= -23.5149 YYZZ= -23.5149 XXYZ= -0.7847 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044265217309D+01 E-N=-2.729730768691D+02 KE= 8.236815161819D+01 Symmetry A' KE= 7.822529363170D+01 Symmetry A" KE= 4.142857986483D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413362 21.956787 2 (A1)--O -6.674533 10.799425 3 (A1)--O -0.947431 1.854333 4 (E)--O -0.548019 1.348063 5 (E)--O -0.548019 1.348063 6 (A1)--O -0.503702 1.216443 7 (A1)--O -0.346802 1.214230 8 (E)--O -0.266992 0.723366 9 (E)--O -0.266992 0.723366 10 (A1)--V 0.028192 1.063479 11 (E)--V 0.105897 1.055669 12 (E)--V 0.105897 1.055669 13 (A1)--V 0.185744 1.079358 14 (E)--V 0.220707 0.666606 15 (E)--V 0.220707 0.666606 16 (A1)--V 0.249663 1.206668 17 (E)--V 0.455021 1.389574 18 (E)--V 0.455021 1.389574 19 (A1)--V 0.478520 1.640971 20 (E)--V 0.652929 1.724506 21 (E)--V 0.652929 1.724506 22 (A1)--V 0.668457 2.062562 23 (A1)--V 0.788614 2.226080 24 (E)--V 0.801453 2.818108 25 (E)--V 0.801453 2.818108 26 (A1)--V 0.887621 2.303534 27 (E)--V 0.956622 2.076321 28 (E)--V 0.956622 2.076321 29 (A1)--V 0.999718 2.325941 30 (E)--V 1.184864 2.115605 31 (E)--V 1.184864 2.115605 32 (A1)--V 1.441600 2.589772 33 (E)--V 1.549298 2.506155 34 (E)--V 1.549298 2.506155 35 (A1)--V 1.660996 2.851634 36 (E)--V 1.761134 2.730556 37 (E)--V 1.761134 2.730556 38 (A2)--V 2.004871 2.906327 39 (A2)--V 2.086612 2.772389 40 (E)--V 2.180801 3.441029 41 (E)--V 2.180801 3.441029 42 (E)--V 2.270853 3.110156 43 (E)--V 2.270853 3.110156 44 (A1)--V 2.294684 3.615351 45 (E)--V 2.443521 3.302870 46 (E)--V 2.443521 3.302870 47 (A1)--V 2.448425 3.175139 48 (E)--V 2.692203 3.491090 49 (E)--V 2.692203 3.491090 50 (A1)--V 2.723165 3.720433 51 (E)--V 2.907187 3.974677 52 (E)--V 2.907187 3.974677 53 (A1)--V 3.040758 4.391111 54 (A1)--V 3.164364 5.633145 55 (E)--V 3.219057 4.595010 56 (E)--V 3.219057 4.595010 57 (E)--V 3.401727 5.213105 58 (E)--V 3.401727 5.213105 59 (A1)--V 3.637127 7.739457 60 (A1)--V 4.113733 9.216114 Total kinetic energy from orbitals= 8.236815161819D+01 Exact polarizability: 24.100 0.000 24.099 0.000 0.000 22.936 Approx polarizability: 31.229 0.000 31.229 0.000 0.000 26.322 ******************************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: cd1017_y2_NH3BH3_fr 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 N 1 S Cor( 1S) 1.99973 -14.26079 2 N 1 S Val( 2S) 1.43815 -0.67173 3 N 1 S Ryd( 3S) 0.00104 1.39004 4 N 1 S Ryd( 4S) 0.00000 3.83703 5 N 1 px Val( 2p) 1.44433 -0.27994 6 N 1 px Ryd( 3p) 0.00046 0.76238 7 N 1 py Val( 2p) 1.44433 -0.27994 8 N 1 py Ryd( 3p) 0.00046 0.76238 9 N 1 pz Val( 2p) 1.62732 -0.30116 10 N 1 pz Ryd( 3p) 0.00337 0.79966 11 N 1 dxy Ryd( 3d) 0.00029 2.38880 12 N 1 dxz Ryd( 3d) 0.00111 2.16138 13 N 1 dyz Ryd( 3d) 0.00111 2.16138 14 N 1 dx2y2 Ryd( 3d) 0.00029 2.38880 15 N 1 dz2 Ryd( 3d) 0.00004 2.30148 16 H 2 S Val( 1S) 0.56146 0.10000 17 H 2 S Ryd( 2S) 0.00110 0.55193 18 H 2 px Ryd( 2p) 0.00022 2.29830 19 H 2 py Ryd( 2p) 0.00056 2.91545 20 H 2 pz Ryd( 2p) 0.00031 2.37460 21 H 3 S Val( 1S) 0.56146 0.10000 22 H 3 S Ryd( 2S) 0.00110 0.55193 23 H 3 px Ryd( 2p) 0.00048 2.76116 24 H 3 py Ryd( 2p) 0.00031 2.45258 25 H 3 pz Ryd( 2p) 0.00031 2.37460 26 H 4 S Val( 1S) 0.56146 0.10000 27 H 4 S Ryd( 2S) 0.00110 0.55193 28 H 4 px Ryd( 2p) 0.00048 2.76116 29 H 4 py Ryd( 2p) 0.00031 2.45258 30 H 4 pz Ryd( 2p) 0.00031 2.37460 31 B 5 S Cor( 1S) 1.99948 -6.58886 32 B 5 S Val( 2S) 0.85079 0.04305 33 B 5 S Ryd( 3S) 0.00019 0.80506 34 B 5 S Ryd( 4S) 0.00001 3.57324 35 B 5 px Val( 2p) 0.95404 0.11558 36 B 5 px Ryd( 3p) 0.00097 0.44951 37 B 5 py Val( 2p) 0.95404 0.11558 38 B 5 py Ryd( 3p) 0.00097 0.44951 39 B 5 pz Val( 2p) 0.40543 0.09582 40 B 5 pz Ryd( 3p) 0.00133 0.48339 41 B 5 dxy Ryd( 3d) 0.00093 1.98458 42 B 5 dxz Ryd( 3d) 0.00008 1.70380 43 B 5 dyz Ryd( 3d) 0.00008 1.70380 44 B 5 dx2y2 Ryd( 3d) 0.00093 1.98458 45 B 5 dz2 Ryd( 3d) 0.00143 1.93894 46 H 6 S Val( 1S) 1.05826 0.04401 47 H 6 S Ryd( 2S) 0.00014 0.80211 48 H 6 px Ryd( 2p) 0.00001 2.33177 49 H 6 py Ryd( 2p) 0.00029 2.90410 50 H 6 pz Ryd( 2p) 0.00008 2.33646 51 H 7 S Val( 1S) 1.05826 0.04401 52 H 7 S Ryd( 2S) 0.00014 0.80211 53 H 7 px Ryd( 2p) 0.00022 2.76102 54 H 7 py Ryd( 2p) 0.00008 2.47485 55 H 7 pz Ryd( 2p) 0.00008 2.33646 56 H 8 S Val( 1S) 1.05826 0.04401 57 H 8 S Ryd( 2S) 0.00014 0.80211 58 H 8 px Ryd( 2p) 0.00022 2.76102 59 H 8 py Ryd( 2p) 0.00008 2.47485 60 H 8 pz Ryd( 2p) 0.00008 2.33646 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.96204 1.99973 5.95413 0.00818 7.96204 H 2 0.43636 0.00000 0.56146 0.00219 0.56364 H 3 0.43636 0.00000 0.56146 0.00219 0.56364 H 4 0.43636 0.00000 0.56146 0.00219 0.56364 B 5 -0.17070 1.99948 3.16431 0.00692 5.17070 H 6 -0.05877 0.00000 1.05826 0.00052 1.05877 H 7 -0.05877 0.00000 1.05826 0.00052 1.05877 H 8 -0.05877 0.00000 1.05826 0.00052 1.05877 ======================================================================= * Total * 0.00000 3.99921 13.97757 0.02322 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97757 ( 99.8398% of 14) Natural Minimal Basis 17.97678 ( 99.8710% of 18) Natural Rydberg Basis 0.02322 ( 0.1290% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.44)2p( 4.52) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 0.56) B 5 [core]2S( 0.85)2p( 2.31) H 6 1S( 1.06) H 7 1S( 1.06) H 8 1S( 1.06) 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 17.95501 0.04499 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95580 ( 99.684% of 14) ================== ============================ Total Lewis 17.95501 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03579 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04499 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99647) BD ( 1) N 1 - H 2 ( 72.14%) 0.8494* N 1 s( 21.55%)p 3.64( 78.39%)d 0.00( 0.05%) 0.0000 0.4642 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3432 0.0046 0.0000 0.0000 0.0198 -0.0114 -0.0021 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0048 2. (1.99647) BD ( 1) N 1 - H 3 ( 72.14%) 0.8494* N 1 s( 21.55%)p 3.64( 78.39%)d 0.00( 0.05%) 0.0000 0.4642 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3432 0.0046 -0.0098 0.0171 -0.0099 0.0057 -0.0021 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0048 3. (1.99647) BD ( 1) N 1 - H 4 ( 72.14%) 0.8494* N 1 s( 21.55%)p 3.64( 78.39%)d 0.00( 0.05%) 0.0000 -0.4642 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3432 -0.0046 -0.0098 0.0171 0.0099 -0.0057 0.0021 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0048 4. (1.99378) BD ( 1) N 1 - B 5 ( 81.88%) 0.9049* N 1 s( 35.28%)p 1.83( 64.72%)d 0.00( 0.00%) -0.0001 -0.5937 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8033 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.12%) 0.4257* B 5 s( 15.50%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3931 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 5. (1.99087) BD ( 1) B 5 - H 6 ( 46.88%) 0.6847* B 5 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2261 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 ( 53.12%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 6. (1.99087) BD ( 1) B 5 - H 7 ( 46.88%) 0.6847* B 5 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2261 -0.0155 -0.0219 0.0035 -0.0020 0.0127 -0.0157 ( 53.12%) 0.7289* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 7. (1.99087) BD ( 1) B 5 - H 8 ( 46.88%) 0.6847* B 5 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2261 -0.0155 0.0219 -0.0035 -0.0020 0.0127 -0.0157 ( 53.12%) 0.7289* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 8. (1.99973) CR ( 1) N 1 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 5 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. (0.00047) RY*( 1) N 1 s( 59.86%)p 0.63( 37.78%)d 0.04( 2.36%) 0.0000 -0.0191 0.7728 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0350 0.6137 0.0000 0.0000 0.0000 0.0000 -0.1535 11. (0.00032) RY*( 2) N 1 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0555 0.0000 0.0000 0.0000 0.0000 -0.2207 0.9734 0.0000 0.0000 0.0000 12. (0.00032) RY*( 3) N 1 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0555 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2207 0.0000 13. (0.00003) RY*( 4) N 1 s( 38.68%)p 1.58( 61.26%)d 0.00( 0.06%) 14. (0.00000) RY*( 5) N 1 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 16. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 17. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 18. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 19. (0.00000) RY*(10) N 1 s( 1.84%)p 0.32( 0.58%)d53.05( 97.58%) 20. (0.00119) RY*( 1) H 2 s( 91.09%)p 0.10( 8.91%) 0.0016 0.9544 0.0000 -0.0417 0.2956 21. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 22. (0.00021) RY*( 3) H 2 s( 8.91%)p10.22( 91.09%) 0.0002 0.2985 0.0000 0.1384 -0.9443 23. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 24. (0.00119) RY*( 1) H 3 s( 91.09%)p 0.10( 8.91%) 0.0016 0.9544 -0.0361 0.0209 0.2956 25. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 26. (0.00021) RY*( 3) H 3 s( 8.91%)p10.22( 91.09%) 0.0002 0.2985 0.1198 -0.0692 -0.9443 27. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 28. (0.00119) RY*( 1) H 4 s( 91.09%)p 0.10( 8.91%) 0.0016 0.9544 0.0361 0.0209 0.2956 29. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 30. (0.00021) RY*( 3) H 4 s( 8.91%)p10.22( 91.09%) 0.0002 0.2985 -0.1198 -0.0692 -0.9443 31. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 32. (0.00100) RY*( 1) B 5 s( 0.00%)p 1.00( 92.42%)d 0.08( 7.58%) 0.0000 0.0000 0.0000 0.0000 0.0134 0.9613 0.0000 0.0000 0.0000 0.0000 -0.1270 0.2443 0.0000 0.0000 0.0000 33. (0.00100) RY*( 2) B 5 s( 0.00%)p 1.00( 92.42%)d 0.08( 7.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.9613 0.0000 0.0000 0.0000 0.0000 0.2443 -0.1270 0.0000 34. (0.00067) RY*( 3) B 5 s( 1.84%)p50.89( 93.54%)d 2.52( 4.62%) 0.0000 0.0148 -0.0563 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2150 35. (0.00002) RY*( 4) B 5 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 36. (0.00000) RY*( 5) B 5 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 37. (0.00000) RY*( 6) B 5 s( 0.00%)p 1.00( 1.81%)d54.21( 98.19%) 38. (0.00000) RY*( 7) B 5 s( 0.00%)p 1.00( 5.87%)d16.04( 94.13%) 39. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 6.07%)d15.48( 93.93%) 40. (0.00000) RY*( 9) B 5 s( 0.00%)p 1.00( 1.61%)d61.09( 98.39%) 41. (0.00000) RY*(10) B 5 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 42. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0000 -0.0346 0.1384 43. (0.00001) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 44. (0.00001) RY*( 3) H 6 s( 0.14%)p99.99( 99.86%) 45. (0.00001) RY*( 4) H 6 s( 1.92%)p51.01( 98.08%) 46. (0.00014) RY*( 1) H 7 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0299 0.0173 0.1384 47. (0.00001) RY*( 2) H 7 s( 0.11%)p99.99( 99.89%) 48. (0.00001) RY*( 3) H 7 s( 0.04%)p99.99( 99.96%) 49. (0.00001) RY*( 4) H 7 s( 1.92%)p51.01( 98.08%) 50. (0.00014) RY*( 1) H 8 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0299 0.0173 0.1384 51. (0.00001) RY*( 2) H 8 s( 0.11%)p99.99( 99.89%) 52. (0.00001) RY*( 3) H 8 s( 0.04%)p99.99( 99.96%) 53. (0.00001) RY*( 4) H 8 s( 1.92%)p51.01( 98.08%) 54. (0.00811) BD*( 1) N 1 - H 2 ( 27.86%) 0.5278* N 1 s( 21.55%)p 3.64( 78.39%)d 0.00( 0.05%) 0.0000 -0.4642 0.0081 0.0001 0.0000 0.0000 -0.8160 -0.0146 -0.3432 -0.0046 0.0000 0.0000 -0.0198 0.0114 0.0021 ( 72.14%) -0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0000 0.0312 0.0048 55. (0.00811) BD*( 1) N 1 - H 3 ( 27.86%) 0.5278* N 1 s( 21.55%)p 3.64( 78.39%)d 0.00( 0.05%) 0.0000 -0.4642 0.0081 0.0001 -0.7067 -0.0126 0.4080 0.0073 -0.3432 -0.0046 0.0098 -0.0171 0.0099 -0.0057 0.0021 ( 72.14%) -0.8494* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0270 -0.0156 0.0048 56. (0.00811) BD*( 1) N 1 - H 4 ( 27.86%) 0.5278* N 1 s( 21.55%)p 3.64( 78.39%)d 0.00( 0.05%) 0.0000 0.4642 -0.0081 -0.0001 -0.7067 -0.0126 -0.4080 -0.0073 0.3432 0.0046 0.0098 -0.0171 -0.0099 0.0057 -0.0021 ( 72.14%) -0.8494* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0270 0.0156 -0.0048 57. (0.00526) BD*( 1) N 1 - B 5 ( 18.12%) 0.4257* N 1 s( 35.28%)p 1.83( 64.72%)d 0.00( 0.00%) 0.0001 0.5937 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8033 0.0435 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.88%) -0.9049* B 5 s( 15.50%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3931 -0.0205 0.0003 0.0000 0.0000 0.0000 0.0000 0.9175 0.0261 0.0000 0.0000 0.0000 0.0000 0.0507 58. (0.00207) BD*( 1) B 5 - H 6 ( 53.12%) 0.7289* B 5 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2261 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 ( 46.88%) -0.6847* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 59. (0.00207) BD*( 1) B 5 - H 7 ( 53.12%) 0.7289* B 5 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2261 -0.0155 -0.0219 0.0035 -0.0020 0.0127 -0.0157 ( 46.88%) -0.6847* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 60. (0.00207) BD*( 1) B 5 - H 8 ( 53.12%) 0.7289* B 5 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2261 -0.0155 0.0219 -0.0035 -0.0020 0.0127 -0.0157 ( 46.88%) -0.6847* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 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) N 1 - H 2 69.0 90.0 67.3 90.0 1.7 -- -- -- 2. BD ( 1) N 1 - H 3 69.0 330.0 67.3 330.0 1.7 -- -- -- 3. BD ( 1) N 1 - H 4 69.0 210.0 67.3 210.0 1.7 -- -- -- 5. BD ( 1) B 5 - H 6 104.6 270.0 106.6 270.0 2.0 -- -- -- 6. BD ( 1) B 5 - H 7 104.6 150.0 106.6 150.0 2.0 -- -- -- 7. BD ( 1) B 5 - H 8 104.6 30.0 106.6 30.0 2.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - H 2 / 33. RY*( 2) B 5 0.52 1.22 0.023 1. BD ( 1) N 1 - H 2 / 57. BD*( 1) N 1 - B 5 0.81 0.94 0.025 2. BD ( 1) N 1 - H 3 / 57. BD*( 1) N 1 - B 5 0.81 0.94 0.025 3. BD ( 1) N 1 - H 4 / 57. BD*( 1) N 1 - B 5 0.81 0.94 0.025 4. BD ( 1) N 1 - B 5 / 20. RY*( 1) H 2 0.74 1.32 0.028 4. BD ( 1) N 1 - B 5 / 24. RY*( 1) H 3 0.74 1.32 0.028 4. BD ( 1) N 1 - B 5 / 28. RY*( 1) H 4 0.74 1.32 0.028 4. BD ( 1) N 1 - B 5 / 54. BD*( 1) N 1 - H 2 1.47 1.02 0.035 4. BD ( 1) N 1 - B 5 / 55. BD*( 1) N 1 - H 3 1.47 1.02 0.035 4. BD ( 1) N 1 - B 5 / 56. BD*( 1) N 1 - H 4 1.47 1.02 0.035 5. BD ( 1) B 5 - H 6 / 54. BD*( 1) N 1 - H 2 2.14 0.76 0.036 5. BD ( 1) B 5 - H 6 / 57. BD*( 1) N 1 - B 5 0.54 0.61 0.016 6. BD ( 1) B 5 - H 7 / 55. BD*( 1) N 1 - H 3 2.14 0.76 0.036 6. BD ( 1) B 5 - H 7 / 57. BD*( 1) N 1 - B 5 0.54 0.61 0.016 7. BD ( 1) B 5 - H 8 / 56. BD*( 1) N 1 - H 4 2.14 0.76 0.036 7. BD ( 1) B 5 - H 8 / 57. BD*( 1) N 1 - B 5 0.54 0.61 0.016 8. CR ( 1) N 1 / 34. RY*( 3) B 5 0.92 14.87 0.104 8. CR ( 1) N 1 / 57. BD*( 1) N 1 - B 5 0.52 14.53 0.078 9. CR ( 1) B 5 / 57. BD*( 1) N 1 - B 5 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) N 1 - H 2 1.99647 -0.67493 57(g),33(v) 2. BD ( 1) N 1 - H 3 1.99647 -0.67493 57(g) 3. BD ( 1) N 1 - H 4 1.99647 -0.67493 57(g) 4. BD ( 1) N 1 - B 5 1.99378 -0.59776 54(g),55(g),56(g),20(v) 24(v),28(v) 5. BD ( 1) B 5 - H 6 1.99087 -0.33984 54(v),57(g) 6. BD ( 1) B 5 - H 7 1.99087 -0.33984 55(v),57(g) 7. BD ( 1) B 5 - H 8 1.99087 -0.33984 56(v),57(g) 8. CR ( 1) N 1 1.99973 -14.26066 34(v),57(g) 9. CR ( 1) B 5 1.99947 -6.58893 57(g) 10. RY*( 1) N 1 0.00047 1.25801 11. RY*( 2) N 1 0.00032 2.28789 12. RY*( 3) N 1 0.00032 2.28789 13. RY*( 4) N 1 0.00003 0.95417 14. RY*( 5) N 1 0.00000 3.82339 15. RY*( 6) N 1 0.00000 2.25430 16. RY*( 7) N 1 0.00000 0.76422 17. RY*( 8) N 1 0.00000 0.76581 18. RY*( 9) N 1 0.00000 2.25271 19. RY*( 10) N 1 0.00000 2.29965 20. RY*( 1) H 2 0.00119 0.72152 21. RY*( 2) H 2 0.00022 2.29830 22. RY*( 3) H 2 0.00021 2.14953 23. RY*( 4) H 2 0.00001 2.96079 24. RY*( 1) H 3 0.00119 0.72152 25. RY*( 2) H 3 0.00022 2.29830 26. RY*( 3) H 3 0.00021 2.14953 27. RY*( 4) H 3 0.00001 2.96079 28. RY*( 1) H 4 0.00119 0.72152 29. RY*( 2) H 4 0.00022 2.29830 30. RY*( 3) H 4 0.00021 2.14953 31. RY*( 4) H 4 0.00001 2.96079 32. RY*( 1) B 5 0.00100 0.54869 33. RY*( 2) B 5 0.00100 0.54869 34. RY*( 3) B 5 0.00067 0.60757 35. RY*( 4) B 5 0.00002 0.82443 36. RY*( 5) B 5 0.00000 3.51452 37. RY*( 6) B 5 0.00000 1.95221 38. RY*( 7) B 5 0.00000 1.63076 39. RY*( 8) B 5 0.00000 1.63810 40. RY*( 9) B 5 0.00000 1.94487 41. RY*( 10) B 5 0.00000 1.83584 42. RY*( 1) H 6 0.00014 0.83233 43. RY*( 2) H 6 0.00001 2.33177 44. RY*( 3) H 6 0.00001 2.90649 45. RY*( 4) H 6 0.00001 2.30164 46. RY*( 1) H 7 0.00014 0.83233 47. RY*( 2) H 7 0.00001 2.76292 48. RY*( 3) H 7 0.00001 2.47534 49. RY*( 4) H 7 0.00001 2.30164 50. RY*( 1) H 8 0.00014 0.83233 51. RY*( 2) H 8 0.00001 2.76292 52. RY*( 3) H 8 0.00001 2.47534 53. RY*( 4) H 8 0.00001 2.30164 54. BD*( 1) N 1 - H 2 0.00811 0.41837 55. BD*( 1) N 1 - H 3 0.00811 0.41837 56. BD*( 1) N 1 - H 4 0.00811 0.41837 57. BD*( 1) N 1 - B 5 0.00526 0.26763 58. BD*( 1) B 5 - H 6 0.00207 0.48721 59. BD*( 1) B 5 - H 7 0.00207 0.48721 60. BD*( 1) B 5 - H 8 0.00207 0.48721 ------------------------------- Total Lewis 17.95501 ( 99.7500%) Valence non-Lewis 0.03579 ( 0.1988%) Rydberg non-Lewis 0.00920 ( 0.0511%) ------------------------------- 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 --- -0.1396 -0.0777 -0.0066 12.6768 12.6866 16.2703 Low frequencies --- 263.6093 632.9886 638.9918 Diagonal vibrational polarizability: 2.5418579 2.5418762 5.0354052 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 A2 A1 E Frequencies -- 263.5885 632.9886 638.9918 Red. masses -- 1.0078 5.0007 1.0451 Frc consts -- 0.0413 1.1805 0.2514 IR Inten -- 0.0000 14.0030 3.5011 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.36 0.00 0.05 0.00 2 1 -0.45 0.00 0.00 0.00 0.00 0.36 0.00 -0.17 0.59 3 1 0.22 0.39 0.00 0.00 0.00 0.36 -0.02 -0.20 -0.29 4 1 0.22 -0.39 0.00 0.00 0.00 0.36 0.02 -0.20 -0.29 5 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 0.03 0.00 6 1 -0.36 0.00 0.00 0.00 -0.03 -0.29 0.00 -0.11 0.46 7 1 0.18 0.32 0.00 -0.03 0.02 -0.29 -0.02 -0.14 -0.23 8 1 0.18 -0.32 0.00 0.03 0.02 -0.29 0.02 -0.14 -0.23 4 5 6 E E E Frequencies -- 638.9923 1069.2168 1069.2182 Red. masses -- 1.0451 1.3345 1.3345 Frc consts -- 0.2514 0.8989 0.8989 IR Inten -- 3.4987 40.4577 40.4599 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 0.00 0.00 0.00 0.11 0.00 0.11 0.00 0.00 2 1 0.21 0.00 0.00 0.00 -0.07 0.45 -0.13 0.00 0.00 3 1 0.18 0.02 -0.51 -0.03 -0.11 -0.22 -0.08 -0.03 0.39 4 1 0.18 -0.02 0.51 0.03 -0.11 -0.22 -0.08 0.03 -0.39 5 5 -0.03 0.00 0.00 0.00 -0.14 0.00 -0.14 0.00 0.00 6 1 0.15 0.00 0.00 0.00 0.04 -0.63 0.17 0.00 0.00 7 1 0.12 0.02 -0.40 0.06 0.14 0.31 0.07 0.06 -0.54 8 1 0.12 -0.02 0.40 -0.06 0.14 0.31 0.07 -0.06 0.54 7 8 9 A1 E E Frequencies -- 1196.4478 1203.3924 1203.3926 Red. masses -- 1.1452 1.0608 1.0608 Frc consts -- 0.9659 0.9051 0.9051 IR Inten -- 108.9708 3.4694 3.4700 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.02 3 1 0.00 0.00 0.02 0.00 -0.01 -0.02 0.01 0.01 -0.01 4 1 0.00 0.00 0.02 0.00 0.01 0.02 -0.01 0.01 -0.01 5 5 0.00 0.00 0.11 -0.07 0.00 0.00 0.00 0.07 0.00 6 1 0.00 0.17 -0.55 0.75 0.00 0.00 0.00 0.13 -0.28 7 1 0.15 -0.09 -0.55 0.09 0.38 0.24 -0.38 -0.53 0.14 8 1 -0.15 -0.09 -0.55 0.09 -0.38 -0.24 0.38 -0.53 0.14 10 11 12 A1 E E Frequencies -- 1327.6974 1676.1539 1676.1544 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2247 1.7472 1.7472 IR Inten -- 114.2569 27.6043 27.6045 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 2 1 0.00 0.21 -0.53 0.75 0.00 0.00 0.00 -0.15 0.29 3 1 0.18 -0.11 -0.53 0.08 0.39 0.25 0.39 0.52 -0.14 4 1 -0.18 -0.11 -0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 5 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 8 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 13 14 15 A1 E E Frequencies -- 2472.0256 2532.1550 2532.1554 Red. masses -- 1.0219 1.1176 1.1176 Frc consts -- 3.6791 4.2220 4.2220 IR Inten -- 67.2814 231.3148 231.2902 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 3 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 4 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 5 5 0.00 0.00 -0.04 0.10 0.00 0.00 0.00 0.10 0.00 6 1 0.00 0.56 0.15 0.01 0.00 0.00 0.00 -0.78 -0.22 7 1 0.48 -0.28 0.15 -0.58 0.35 -0.19 0.35 -0.18 0.11 8 1 -0.48 -0.28 0.15 -0.58 -0.35 0.19 -0.35 -0.18 0.11 16 17 18 A1 E E Frequencies -- 3464.5610 3582.0965 3582.0968 Red. masses -- 1.0269 1.0922 1.0922 Frc consts -- 7.2624 8.2567 8.2567 IR Inten -- 2.5523 28.1830 28.1831 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 -0.08 0.00 0.08 0.00 0.00 2 1 0.00 0.55 0.18 0.00 0.76 0.28 0.02 0.00 0.00 3 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 -0.57 0.34 -0.25 4 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 -0.57 -0.34 0.25 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56033 103.09091 103.09091 X 0.00000 0.95911 0.28305 Y 0.00000 -0.28305 0.95911 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52657 0.84017 0.84017 Rotational constants (GHZ): 73.48195 17.50631 17.50631 Zero-point vibrational energy 183993.6 (Joules/Mol) 43.97552 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.24 910.73 919.37 919.37 1538.36 (Kelvin) 1538.36 1721.42 1731.41 1731.41 1910.26 2411.61 2411.61 3556.69 3643.20 3643.20 4984.72 5153.83 5153.83 Zero-point correction= 0.070079 (Hartree/Particle) Thermal correction to Energy= 0.073923 Thermal correction to Enthalpy= 0.074867 Thermal correction to Gibbs Free Energy= 0.047616 Sum of electronic and zero-point Energies= -83.154611 Sum of electronic and thermal Energies= -83.150767 Sum of electronic and thermal Enthalpies= -83.149823 Sum of electronic and thermal Free Energies= -83.177074 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.387 12.012 57.354 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.610 6.050 3.109 Vibration 1 0.670 1.740 1.638 Q Log10(Q) Ln(Q) Total Bot 0.125327D-21 -21.901955 -50.431115 Total V=0 0.214925D+11 10.332288 23.790972 Vib (Bot) 0.955518D-32 -32.019761 -73.728224 Vib (Bot) 1 0.735567D+00 -0.133378 -0.307114 Vib (V=0) 0.163863D+01 0.214482 0.493862 Vib (V=0) 1 0.138941D+01 0.142832 0.328883 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192780D+04 3.285063 7.564136 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000305488 2 1 -0.000014853 0.000008575 -0.000095825 3 1 0.000000000 -0.000017151 -0.000095825 4 1 0.000014853 0.000008575 -0.000095825 5 5 0.000000000 0.000000000 0.000064887 6 1 -0.000008466 0.000004888 -0.000027634 7 1 0.000000000 -0.000009775 -0.000027634 8 1 0.000008466 0.000004888 -0.000027634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305488 RMS 0.000073184 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 --- 0.00265 0.01757 0.01757 0.04249 0.05832 Eigenvalues --- 0.05832 0.08907 0.08907 0.12356 0.14023 Eigenvalues --- 0.14023 0.19811 0.30479 0.50872 0.50872 Eigenvalues --- 0.61167 0.94859 0.94859 Angle between quadratic step and forces= 40.67 degrees. ClnCor: largest displacement from symmetrization is 8.07D-09 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.11D-15 for atom 8. TrRot= 0.000000 0.000000 0.000230 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.38214 0.00031 0.00000 0.00072 0.00095 -1.38119 X2 1.55628 -0.00001 0.00000 -0.00043 -0.00043 1.55585 Y2 -0.89852 0.00001 0.00000 0.00025 0.00025 -0.89827 Z2 -2.07084 -0.00010 0.00000 -0.00094 -0.00071 -2.07154 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.79703 -0.00002 0.00000 -0.00050 -0.00050 1.79654 Z3 -2.07084 -0.00010 0.00000 -0.00094 -0.00071 -2.07154 X4 -1.55628 0.00001 0.00000 0.00043 0.00043 -1.55585 Y4 -0.89852 0.00001 0.00000 0.00025 0.00025 -0.89827 Z4 -2.07084 -0.00010 0.00000 -0.00094 -0.00071 -2.07154 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 1.76970 0.00006 0.00000 0.00053 0.00076 1.77046 X6 -1.91583 -0.00001 0.00000 -0.00014 -0.00014 -1.91597 Y6 1.10611 0.00000 0.00000 0.00008 0.00008 1.10619 Z6 2.34634 -0.00003 0.00000 -0.00010 0.00013 2.34648 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.21221 -0.00001 0.00000 -0.00016 -0.00016 -2.21238 Z7 2.34634 -0.00003 0.00000 -0.00010 0.00013 2.34648 X8 1.91583 0.00001 0.00000 0.00014 0.00014 1.91597 Y8 1.10611 0.00000 0.00000 0.00008 0.00008 1.10619 Z8 2.34634 -0.00003 0.00000 -0.00010 0.00013 2.34648 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.000953 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-2.810669D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-040|Freq|RB3LYP|6-31G(d,p)|B1H6N1|CD101 7|02-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||cd1017_y2_NH3BH3_fr||0,1|N,0.,0.,-0.73139873|H,0.8235457894,-0.47 54743811,-1.09583885|H,-0.0000000018,0.9509487653,-1.09583885|H,-0.823 5457875,-0.4754743843,-1.09583885|B,0.,0.,0.93648327|H,-1.0138149923,0 .5853263561,1.24163042|H,0.0000000023,-1.1706527161,1.24163042|H,1.013 81499,0.58532636,1.24163042||Version=EM64W-G09RevD.01|State=1-A1|HF=-8 3.22469|RMSD=5.621e-009|RMSF=7.318e-005|ZeroPoint=0.0700795|Thermal=0. 0739231|Dipole=0.,0.,-2.1885543|DipoleDeriv=-0.1990713,0.0000161,-0.00 00106,0.0000161,-0.1990527,0.0000061,0.0000176,-0.0000102,-0.6946285,0 .180184,0.0136298,0.0320921,0.0136298,0.1959224,-0.0185284,0.052155,-0 .0301117,0.1667358,0.203791,-0.0000012,0.0000011,-0.0000009,0.1723163, 0.0370538,-0.0000004,0.0602124,0.1667488,0.1801859,-0.0136293,-0.03208 9,-0.0136296,0.1959214,-0.0185279,-0.0521457,-0.0301058,0.1667488,0.39 94074,0.0000154,-0.0000424,0.0000154,0.3994253,0.0000245,-0.0000592,0. 0000342,0.783535,-0.3299971,0.1301927,0.0762786,0.1301927,-0.1796635,- 0.0440395,-0.0119977,0.0069269,-0.1964117,-0.1045015,-0.0000029,-0.000 0007,-0.0000154,-0.4051716,0.088052,-0.0000005,-0.0138683,-0.1963944,- 0.3299961,-0.1302048,-0.0762556,-0.1301923,-0.179677,-0.0440254,0.0120 101,0.0069345,-0.1963944|Polar=24.0991876,0.0003059,24.0995409,-0.0003 813,0.0002202,22.9363312|PG=C03V [C3(B1N1),3SGV(H2)]|NImag=0||0.714935 14,0.00000042,0.71493563,-0.00000212,0.00000123,0.35666336,-0.29938436 ,0.13591214,0.09677394,0.31731637,0.13591214,-0.14244653,-0.05587246,- 0.14903153,0.14522958,0.12133501,-0.07005280,-0.08585438,-0.11108927,0 .06413742,0.08750915,-0.06397777,0.00000017,0.00000008,0.00224102,0.03 193443,-0.01389290,0.05918619,-0.00000015,-0.37785390,0.11174458,-0.00 284350,-0.01455463,0.00759294,0.,0.40335977,0.00000005,0.14010510,-0.0 8585432,-0.00037077,-0.01582807,0.00304005,0.,-0.12827484,0.08750915,- 0.29938487,-0.13591250,-0.09677361,-0.02295246,-0.01738896,-0.01352213 ,0.00224102,0.00284350,0.00037077,0.31731637,-0.13591219,-0.14244679,- 0.05587236,0.01738896,0.01063885,0.00823513,-0.03193443,-0.01455463,-0 .01582807,0.14903153,0.14522959,-0.12133455,-0.07005260,-0.08585432,0. 01352213,0.00823513,0.00304005,0.01389290,0.00759294,0.00304005,0.1110 8927,0.06413742,0.08750915,-0.05340427,-0.00000076,-0.00000186,0.00165 994,-0.00053415,0.02015298,0.00073473,0.00000003,-0.00000008,0.0016601 9,0.00053430,-0.02015293,0.39561698,-0.00000076,-0.05340515,0.00000107 ,-0.00053415,0.00104315,-0.01163533,-0.00000002,0.00196868,0.02327055, 0.00053434,0.00104322,-0.01163520,0.,0.39561698,0.00000241,-0.00000139 ,-0.05665987,0.00233935,-0.00135062,-0.00490187,-0.00000006,0.00270123 ,-0.00490153,-0.00233937,-0.00135056,-0.00490153,0.00000046,-0.0000002 7,0.19732940,0.00039586,0.00001660,0.00135335,0.00144437,-0.00036139,- 0.00114350,-0.00062170,-0.00007772,0.00042161,-0.00016769,0.00035175,0 .00113079,-0.15493807,0.06844273,0.03591773,0.16473674,0.00001660,0.00 041502,-0.00078136,-0.00036139,0.00102708,0.00066020,0.00008963,-0.000 00949,-0.00106230,0.00018440,-0.00046349,0.00016602,0.06844273,-0.0759 0721,-0.02073711,-0.07699879,0.07582619,0.02206536,-0.01273944,-0.0141 4622,-0.00002572,0.00001485,-0.00667853,0.00000191,-0.00066355,0.00192 264,0.00057561,0.00033012,0.00192264,0.02864522,-0.01653832,-0.0419894 8,-0.04167867,0.02406319,0.05023239,0.00042496,0.00000012,0.00000025,- 0.00015738,-0.00017844,-0.00070918,0.00081843,0.,0.,-0.00015738,0.0001 7844,0.00070918,-0.03639160,0.00000016,0.00000021,0.00204620,0.0163375 3,-0.00505666,0.03137092,0.00000051,0.00038637,0.00156132,-0.00034579, -0.00047380,0.00089628,0.,0.00165302,-0.00132040,0.00034579,-0.0004738 0,0.00089628,0.00000022,-0.19445350,0.04147615,0.00091580,-0.00791502, 0.00230809,0.,0.20919201,-0.00000019,0.02547930,-0.01414671,-0.0005736 9,0.00033343,0.00192264,0.,-0.00002970,-0.00667853,0.00057369,0.000333 43,0.00192264,0.00000012,0.03307602,-0.04198869,-0.00052946,-0.0055332 4,0.00436841,0.,-0.04812638,0.05023239,0.00039574,-0.00001636,-0.00135 202,-0.00016769,-0.00035175,-0.00113079,-0.00062170,0.00007772,-0.0004 2161,0.00144437,0.00036139,0.00114350,-0.15493819,-0.06844269,-0.03591 930,-0.01289562,-0.00771087,-0.00452720,0.00204620,-0.00091580,0.00052 946,0.16473674,-0.00001675,0.00041559,-0.00078088,-0.00018440,-0.00046 349,0.00016602,-0.00008963,-0.00000949,-0.00106230,0.00036139,0.001027 08,0.00066020,-0.06844274,-0.07590691,-0.02073826,0.00771087,0.0070268 0,0.00322515,-0.01633753,-0.00791502,-0.00553324,0.07699879,0.07582619 ,-0.02206582,-0.01273949,-0.01414671,-0.00057561,0.00033012,0.00192264 ,-0.00000191,-0.00066355,0.00192264,0.00002572,0.00001485,-0.00667853, -0.02864461,-0.01653811,-0.04198869,0.00452720,0.00322515,0.00436841,0 .00505666,0.00230809,0.00436841,0.04167867,0.02406319,0.05023239||0.,0 .,-0.00030549,0.00001485,-0.00000858,0.00009582,0.,0.00001715,0.000095 82,-0.00001485,-0.00000858,0.00009582,0.,0.,-0.00006489,0.00000847,-0. 00000489,0.00002763,0.,0.00000978,0.00002763,-0.00000847,-0.00000489,0 .00002763|||@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 14:47:09 2019.