Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7520. 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 21-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yht17\Inorganic comp lab\NH3BH3\yht17_nh3bh3_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- NH3BH3 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.17113 -1.24159 H -1.01423 -0.58556 -1.24159 H 1.01423 -0.58556 -1.24159 H -0.82339 0.47538 1.096 H 0.82339 0.47538 1.096 H 0. -0.95077 1.096 N 0. 0. 0.731 B 0. 0. -0.93604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.171130 -1.241587 2 1 0 -1.014228 -0.585565 -1.241587 3 1 0 1.014228 -0.585565 -1.241587 4 1 0 -0.823388 0.475383 1.095996 5 1 0 0.823388 0.475383 1.095996 6 1 0 0.000000 -0.950767 1.095996 7 7 0 0.000000 0.000000 0.730998 8 5 0 0.000000 0.000000 -0.936043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028456 0.000000 3 H 2.028456 2.028456 0.000000 4 H 2.574165 2.574165 3.157014 0.000000 5 H 2.574165 3.157014 2.574165 1.646777 0.000000 6 H 3.157014 2.574165 2.574165 1.646776 1.646776 7 N 2.294044 2.294044 2.294044 1.018421 1.018421 8 B 1.210331 1.210331 1.210331 2.243466 2.243466 6 7 8 6 H 0.000000 7 N 1.018421 0.000000 8 B 2.243466 1.667041 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 1 0 1.014228 0.585565 -1.241587 2 1 0 -1.014228 0.585565 -1.241587 3 1 0 0.000000 -1.171130 -1.241587 4 1 0 0.000000 0.950767 1.095996 5 1 0 0.823388 -0.475383 1.095996 6 1 0 -0.823388 -0.475383 1.095996 7 7 0 0.000000 0.000000 0.730998 8 5 0 0.000000 0.000000 -0.936043 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570502 17.5156550 17.5156550 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 40.4454279011 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) = -83.2246907356 A.U. after 11 cycles NFock= 11 Conv=0.61D-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= 2.34D-01 1.56D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.49D-03 1.59D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.33D-06 6.92D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.05D-08 3.73D-05. 7 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 7.25D-12 7.35D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 3.33D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 85 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -14.41347 -6.67465 -0.94757 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50386 -0.34684 -0.26691 -0.26691 Alpha virt. eigenvalues -- 0.02815 0.10581 0.10581 0.18593 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24957 0.45513 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66846 0.78881 0.80137 Alpha virt. eigenvalues -- 0.80137 0.88751 0.95638 0.95638 0.99939 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44171 1.54938 1.54938 Alpha virt. eigenvalues -- 1.66113 1.76059 1.76059 2.00501 2.08663 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27051 2.27051 2.29472 Alpha virt. eigenvalues -- 2.44316 2.44316 2.44822 2.69139 2.69139 Alpha virt. eigenvalues -- 2.72394 2.90688 2.90688 3.03973 3.16386 Alpha virt. eigenvalues -- 3.21833 3.21833 3.40168 3.40168 3.63740 Alpha virt. eigenvalues -- 4.11372 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41347 -6.67465 -0.94757 -0.54805 -0.54805 1 1 H 1S 0.00004 -0.00063 0.00783 0.01748 0.01009 2 2S 0.00008 0.00506 0.00791 0.01675 0.00967 3 3PX -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 4 3PY -0.00001 -0.00015 -0.00067 -0.00059 0.00057 5 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01748 0.01009 7 2S 0.00008 0.00506 0.00791 -0.01675 0.00967 8 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 9 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 10 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 11 3 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02019 12 2S 0.00008 0.00506 0.00791 0.00000 -0.01934 13 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 14 3PY 0.00001 0.00030 0.00134 0.00000 -0.00045 15 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 16 4 H 1S 0.00022 0.00012 0.13831 0.00000 0.27404 17 2S -0.00040 0.00134 0.01200 0.00000 0.15445 18 3PX 0.00000 0.00000 0.00000 0.01217 0.00000 19 3PY 0.00008 -0.00013 -0.01847 0.00000 -0.00936 20 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 21 5 H 1S 0.00022 0.00012 0.13831 0.23732 -0.13702 22 2S -0.00040 0.00134 0.01200 0.13376 -0.07722 23 3PX 0.00007 -0.00011 -0.01599 -0.00398 0.00932 24 3PY -0.00004 0.00007 0.00923 0.00932 0.00679 25 3PZ 0.00003 -0.00023 -0.00528 -0.00566 0.00327 26 6 H 1S 0.00022 0.00012 0.13831 -0.23732 -0.13702 27 2S -0.00040 0.00134 0.01200 -0.13376 -0.07722 28 3PX -0.00007 0.00011 0.01599 -0.00398 -0.00932 29 3PY -0.00004 0.00007 0.00923 -0.00932 0.00679 30 3PZ 0.00003 -0.00023 -0.00528 0.00566 0.00327 31 7 N 1S 0.99264 -0.00011 -0.20478 0.00000 0.00000 32 2S 0.03475 0.00002 0.42803 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.49486 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.49486 35 2PZ 0.00085 0.00036 0.06376 0.00000 0.00000 36 3S 0.00450 0.00151 0.43473 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.25308 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.25308 39 3PZ -0.00033 -0.00170 0.02080 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00879 0.00000 -0.01243 41 4YY -0.00828 -0.00020 -0.00879 0.00000 0.01243 42 4ZZ -0.00847 -0.00058 -0.00783 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.01436 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.01941 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01941 46 8 B 1S -0.00001 0.99298 -0.02711 0.00000 0.00000 47 2S -0.00017 0.05630 0.03791 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.04748 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.04748 50 2PZ 0.00021 0.00146 0.04165 0.00000 0.00000 51 3S -0.00072 -0.02599 -0.01978 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.00181 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 54 3PZ -0.00024 -0.00133 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00921 -0.00344 0.00000 0.00078 56 4YY 0.00000 -0.00921 -0.00344 0.00000 -0.00078 57 4ZZ 0.00046 -0.00923 0.01349 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00733 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00733 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50386 -0.34684 -0.26691 -0.26691 0.02815 1 1 H 1S -0.10005 0.13734 0.23542 0.13592 0.01762 2 2S -0.07582 0.14684 0.27553 0.15907 -0.10506 3 3PX 0.00633 -0.00519 -0.00283 -0.00476 -0.00145 4 3PY 0.00365 -0.00299 -0.00476 0.00267 -0.00084 5 3PZ -0.00295 -0.00064 0.00429 0.00248 -0.00459 6 2 H 1S -0.10005 0.13734 -0.23542 0.13592 0.01762 7 2S -0.07582 0.14684 -0.27553 0.15907 -0.10506 8 3PX -0.00633 0.00519 -0.00283 0.00476 0.00145 9 3PY 0.00365 -0.00299 0.00476 0.00267 -0.00084 10 3PZ -0.00295 -0.00064 -0.00429 0.00248 -0.00459 11 3 H 1S -0.10005 0.13734 0.00000 -0.27184 0.01762 12 2S -0.07582 0.14684 0.00000 -0.31815 -0.10506 13 3PX 0.00000 0.00000 0.00542 0.00000 0.00000 14 3PY -0.00731 0.00599 0.00000 -0.00558 0.00167 15 3PZ -0.00295 -0.00064 0.00000 -0.00496 -0.00459 16 4 H 1S 0.06605 0.04102 0.00000 -0.06631 -0.06483 17 2S 0.03298 0.06119 0.00000 -0.06979 -0.84329 18 3PX 0.00000 0.00000 -0.00172 0.00000 0.00000 19 3PY -0.00613 -0.00293 0.00000 0.00110 -0.01191 20 3PZ 0.00821 0.00995 0.00000 -0.00227 -0.00240 21 5 H 1S 0.06605 0.04102 -0.05743 0.03316 -0.06483 22 2S 0.03298 0.06119 -0.06044 0.03490 -0.84329 23 3PX -0.00531 -0.00254 0.00040 -0.00122 -0.01032 24 3PY 0.00306 0.00146 -0.00122 -0.00101 0.00596 25 3PZ 0.00821 0.00995 -0.00196 0.00113 -0.00240 26 6 H 1S 0.06605 0.04102 0.05743 0.03316 -0.06483 27 2S 0.03298 0.06119 0.06044 0.03490 -0.84329 28 3PX 0.00531 0.00254 0.00040 0.00122 0.01032 29 3PY 0.00306 0.00146 0.00122 -0.00101 0.00596 30 3PZ 0.00821 0.00995 0.00196 0.00113 -0.00240 31 7 N 1S 0.01259 0.05025 0.00000 0.00000 -0.13141 32 2S -0.02572 -0.12053 0.00000 0.00000 0.19936 33 2PX 0.00000 0.00000 -0.07196 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.07196 0.00000 35 2PZ 0.39157 0.37973 0.00000 0.00000 0.16051 36 3S -0.05254 -0.22858 0.00000 0.00000 1.77378 37 3PX 0.00000 0.00000 -0.02338 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.02338 0.00000 39 3PZ 0.24666 0.25569 0.00000 0.00000 0.30115 40 4XX 0.00144 -0.00033 0.00000 0.00555 -0.04115 41 4YY 0.00144 -0.00033 0.00000 -0.00555 -0.04115 42 4ZZ -0.00295 0.01051 0.00000 0.00000 -0.02850 43 4XY 0.00000 0.00000 0.00641 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.01588 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01588 0.00000 46 8 B 1S 0.16039 -0.09552 0.00000 0.00000 -0.01385 47 2S -0.24169 0.16419 0.00000 0.00000 0.01918 48 2PX 0.00000 0.00000 0.37427 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.37427 0.00000 50 2PZ -0.07433 -0.23517 0.00000 0.00000 -0.11792 51 3S -0.15363 0.13999 0.00000 0.00000 0.21194 52 3PX 0.00000 0.00000 0.15741 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.15741 0.00000 54 3PZ -0.01274 -0.04990 0.00000 0.00000 -0.22355 55 4XX 0.00315 0.01774 0.00000 0.02099 -0.00124 56 4YY 0.00315 0.01774 0.00000 -0.02099 -0.00124 57 4ZZ -0.01032 -0.03165 0.00000 0.00000 -0.00567 58 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00597 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00597 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10581 0.10581 0.18593 0.22058 0.22058 1 1 H 1S 0.00364 0.00630 0.04529 -0.09025 -0.05211 2 2S -0.01358 -0.02353 0.31634 -1.63983 -0.94676 3 3PX -0.00076 0.00085 0.00340 0.00427 -0.00748 4 3PY 0.00172 -0.00076 0.00196 -0.00748 0.01291 5 3PZ -0.00179 -0.00310 0.01322 0.00015 0.00009 6 2 H 1S 0.00364 -0.00630 0.04529 0.09025 -0.05211 7 2S -0.01358 0.02353 0.31634 1.63983 -0.94676 8 3PX 0.00076 0.00085 -0.00340 0.00427 0.00748 9 3PY 0.00172 0.00076 0.00196 0.00748 0.01291 10 3PZ -0.00179 0.00310 0.01322 -0.00015 0.00009 11 3 H 1S -0.00727 0.00000 0.04529 0.00000 0.10421 12 2S 0.02717 0.00000 0.31634 0.00000 1.89351 13 3PX 0.00000 0.00216 0.00000 0.01723 0.00000 14 3PY 0.00041 0.00000 -0.00392 0.00000 -0.00005 15 3PZ 0.00358 0.00000 0.01322 0.00000 -0.00017 16 4 H 1S 0.13872 0.00000 -0.04239 0.00000 -0.05440 17 2S 1.57230 0.00000 -0.43354 0.00000 -0.10371 18 3PX 0.00000 -0.00817 0.00000 -0.00143 0.00000 19 3PY 0.00463 0.00000 -0.00205 0.00000 -0.00099 20 3PZ 0.00571 0.00000 0.00396 0.00000 -0.01849 21 5 H 1S -0.06936 0.12014 -0.04239 -0.04711 0.02720 22 2S -0.78615 1.36165 -0.43354 -0.08981 0.05185 23 3PX -0.00554 0.00143 -0.00178 -0.00110 -0.00019 24 3PY -0.00497 -0.00554 0.00103 -0.00019 -0.00132 25 3PZ -0.00286 0.00495 0.00396 -0.01601 0.00925 26 6 H 1S -0.06936 -0.12014 -0.04239 0.04711 0.02720 27 2S -0.78615 -1.36165 -0.43354 0.08981 0.05185 28 3PX 0.00554 0.00143 0.00178 -0.00110 0.00019 29 3PY -0.00497 0.00554 0.00103 0.00019 -0.00132 30 3PZ -0.00286 -0.00495 0.00396 0.01601 0.00925 31 7 N 1S 0.00000 0.00000 0.02413 0.00000 0.00000 32 2S 0.00000 0.00000 -0.04924 0.00000 0.00000 33 2PX 0.00000 -0.41461 0.00000 -0.00572 0.00000 34 2PY -0.41461 0.00000 0.00000 0.00000 -0.00572 35 2PZ 0.00000 0.00000 0.33364 0.00000 0.00000 36 3S 0.00000 0.00000 -0.18044 0.00000 0.00000 37 3PX 0.00000 -0.99910 0.00000 -0.19395 0.00000 38 3PY -0.99910 0.00000 0.00000 0.00000 -0.19395 39 3PZ 0.00000 0.00000 0.80218 0.00000 0.00000 40 4XX -0.01256 0.00000 -0.00647 0.00000 0.00181 41 4YY 0.01256 0.00000 -0.00647 0.00000 -0.00181 42 4ZZ 0.00000 0.00000 0.03132 0.00000 0.00000 43 4XY 0.00000 -0.01451 0.00000 0.00209 0.00000 44 4XZ 0.00000 0.00073 0.00000 -0.03560 0.00000 45 4YZ 0.00073 0.00000 0.00000 0.00000 -0.03560 46 8 B 1S 0.00000 0.00000 -0.03287 0.00000 0.00000 47 2S 0.00000 0.00000 0.02308 0.00000 0.00000 48 2PX 0.00000 -0.03257 0.00000 0.30308 0.00000 49 2PY -0.03257 0.00000 0.00000 0.00000 0.30308 50 2PZ 0.00000 0.00000 0.36050 0.00000 0.00000 51 3S 0.00000 0.00000 0.16800 0.00000 0.00000 52 3PX 0.00000 0.14045 0.00000 1.89264 0.00000 53 3PY 0.14045 0.00000 0.00000 0.00000 1.89264 54 3PZ 0.00000 0.00000 1.36496 0.00000 0.00000 55 4XX -0.00415 0.00000 0.01399 0.00000 -0.01681 56 4YY 0.00415 0.00000 0.01399 0.00000 0.01681 57 4ZZ 0.00000 0.00000 -0.00821 0.00000 0.00000 58 4XY 0.00000 -0.00480 0.00000 -0.01941 0.00000 59 4XZ 0.00000 -0.00617 0.00000 0.01429 0.00000 60 4YZ -0.00617 0.00000 0.00000 0.00000 0.01429 16 17 18 19 20 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.24957 0.45513 0.45513 0.47853 0.65291 1 1 H 1S 0.00260 -0.21828 -0.12602 0.08488 -0.11001 2 2S -1.37564 -0.08059 -0.04653 -0.07374 0.56174 3 3PX -0.00372 0.02946 0.01501 -0.00959 -0.01467 4 3PY -0.00215 0.01501 0.01213 -0.00553 0.00256 5 3PZ -0.00058 -0.00962 -0.00555 -0.00747 0.03837 6 2 H 1S 0.00260 0.21828 -0.12602 0.08488 0.11001 7 2S -1.37564 0.08059 -0.04653 -0.07374 -0.56174 8 3PX 0.00372 0.02946 -0.01501 0.00959 -0.01467 9 3PY -0.00215 -0.01501 0.01213 -0.00553 -0.00256 10 3PZ -0.00058 0.00962 -0.00555 -0.00747 -0.03837 11 3 H 1S 0.00260 0.00000 0.25204 0.08488 0.00000 12 2S -1.37564 0.00000 0.09305 -0.07374 0.00000 13 3PX 0.00000 0.00346 0.00000 0.00000 -0.01911 14 3PY 0.00430 0.00000 0.03812 0.01107 0.00000 15 3PZ -0.00058 0.00000 0.01110 -0.00747 0.00000 16 4 H 1S -0.00717 0.00000 -0.14135 0.12046 0.00000 17 2S -0.04322 0.00000 -0.10882 -0.16163 0.00000 18 3PX 0.00000 0.01618 0.00000 0.00000 0.06579 19 3PY 0.00587 0.00000 -0.00964 0.01540 0.00000 20 3PZ 0.00771 0.00000 -0.02904 -0.03040 0.00000 21 5 H 1S -0.00717 -0.12242 0.07068 0.12046 -0.61464 22 2S -0.04322 -0.09425 0.05441 -0.16163 0.20527 23 3PX 0.00508 -0.00319 0.01118 0.01334 0.02390 24 3PY -0.00293 0.01118 0.00972 -0.00770 0.02419 25 3PZ 0.00771 -0.02515 0.01452 -0.03040 0.00480 26 6 H 1S -0.00717 0.12242 0.07068 0.12046 0.61464 27 2S -0.04322 0.09425 0.05441 -0.16163 -0.20527 28 3PX -0.00508 -0.00319 -0.01118 -0.01334 0.02390 29 3PY -0.00293 -0.01118 0.00972 -0.00770 -0.02419 30 3PZ 0.00771 0.02515 0.01452 -0.03040 -0.00480 31 7 N 1S 0.04568 0.00000 0.00000 -0.00822 0.00000 32 2S -0.07655 0.00000 0.00000 0.15525 0.00000 33 2PX 0.00000 0.05648 0.00000 0.00000 -0.38449 34 2PY 0.00000 0.00000 0.05648 0.00000 0.00000 35 2PZ 0.09085 0.00000 0.00000 -0.05083 0.00000 36 3S -0.59636 0.00000 0.00000 -0.50683 0.00000 37 3PX 0.00000 -0.06558 0.00000 0.00000 1.17259 38 3PY 0.00000 0.00000 -0.06558 0.00000 0.00000 39 3PZ 0.54320 0.00000 0.00000 -0.09428 0.00000 40 4XX 0.00357 0.00000 0.03143 0.07592 0.00000 41 4YY 0.00357 0.00000 -0.03143 0.07592 0.00000 42 4ZZ 0.04105 0.00000 0.00000 -0.10766 0.00000 43 4XY 0.00000 0.03629 0.00000 0.00000 0.15765 44 4XZ 0.00000 -0.02218 0.00000 0.00000 -0.08005 45 4YZ 0.00000 0.00000 -0.02218 0.00000 0.00000 46 8 B 1S -0.19489 0.00000 0.00000 0.00080 0.00000 47 2S 0.29654 0.00000 0.00000 -0.21648 0.00000 48 2PX 0.00000 -0.99427 0.00000 0.00000 0.20774 49 2PY 0.00000 0.00000 -0.99427 0.00000 0.00000 50 2PZ 0.02158 0.00000 0.00000 -1.11177 0.00000 51 3S 3.13764 0.00000 0.00000 0.43162 0.00000 52 3PX 0.00000 1.36220 0.00000 0.00000 -1.04334 53 3PY 0.00000 0.00000 1.36220 0.00000 0.00000 54 3PZ 0.04681 0.00000 0.00000 1.28409 0.00000 55 4XX 0.03485 0.00000 -0.03363 -0.00097 0.00000 56 4YY 0.03485 0.00000 0.03363 -0.00097 0.00000 57 4ZZ 0.03509 0.00000 0.00000 -0.02953 0.00000 58 4XY 0.00000 -0.03883 0.00000 0.00000 0.02207 59 4XZ 0.00000 0.01366 0.00000 0.00000 0.13376 60 4YZ 0.00000 0.00000 0.01366 0.00000 0.00000 21 22 23 24 25 (E)--V (A1)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.65291 0.66846 0.78881 0.80137 0.80137 1 1 H 1S -0.06351 -0.21626 -0.25851 -0.09083 0.05244 2 2S 0.32432 -0.58737 -0.27908 0.02763 -0.01595 3 3PX 0.00256 -0.00390 -0.01323 0.00254 0.00040 4 3PY -0.01763 -0.00225 -0.00764 -0.00040 -0.00300 5 3PZ 0.02215 0.01377 -0.00520 0.02486 -0.01435 6 2 H 1S -0.06351 -0.21626 -0.25851 0.09083 0.05244 7 2S 0.32432 -0.58737 -0.27908 -0.02763 -0.01595 8 3PX -0.00256 0.00390 0.01323 0.00254 -0.00040 9 3PY -0.01763 -0.00225 -0.00764 0.00040 -0.00300 10 3PZ 0.02215 0.01377 -0.00520 -0.02486 -0.01435 11 3 H 1S 0.12703 -0.21626 -0.25851 0.00000 -0.10488 12 2S -0.64864 -0.58737 -0.27908 0.00000 0.03190 13 3PX 0.00000 0.00000 0.00000 0.00324 0.00000 14 3PY -0.01319 0.00450 0.01528 0.00000 -0.00231 15 3PZ -0.04430 0.01377 -0.00520 0.00000 0.02870 16 4 H 1S -0.70973 0.18956 -0.54880 0.00000 -0.48178 17 2S 0.23702 0.04835 0.26657 0.00000 1.64349 18 3PX 0.00000 0.00000 0.00000 -0.03400 0.00000 19 3PY 0.00993 -0.00331 -0.07786 0.00000 -0.14395 20 3PZ 0.00554 -0.03236 -0.01001 0.00000 -0.06615 21 5 H 1S 0.35486 0.18956 -0.54880 0.41724 0.24089 22 2S -0.11851 0.04835 0.26657 -1.42330 -0.82174 23 3PX 0.02419 -0.00287 -0.06743 0.09946 0.07706 24 3PY 0.05183 0.00166 0.03893 -0.07706 -0.01048 25 3PZ -0.00277 -0.03236 -0.01001 0.05729 0.03308 26 6 H 1S 0.35486 0.18956 -0.54880 -0.41724 0.24089 27 2S -0.11851 0.04835 0.26657 1.42330 -0.82174 28 3PX -0.02419 0.00287 0.06743 0.09946 -0.07706 29 3PY 0.05183 0.00166 0.03893 0.07706 -0.01048 30 3PZ -0.00277 -0.03236 -0.01001 -0.05729 0.03308 31 7 N 1S 0.00000 0.02554 -0.04288 0.00000 0.00000 32 2S 0.00000 -0.15171 0.56211 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 -0.85580 0.00000 34 2PY -0.38449 0.00000 0.00000 0.00000 0.85580 35 2PZ 0.00000 0.70017 0.03112 0.00000 0.00000 36 3S 0.00000 -0.22692 -1.26458 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 1.54240 0.00000 38 3PY 1.17259 0.00000 0.00000 0.00000 -1.54240 39 3PZ 0.00000 -0.97453 0.61162 0.00000 0.00000 40 4XX 0.13653 0.01012 -0.02217 0.00000 0.15405 41 4YY -0.13653 0.01012 -0.02217 0.00000 -0.15405 42 4ZZ 0.00000 -0.09682 0.14336 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.17788 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.12928 0.00000 45 4YZ -0.08005 0.00000 0.00000 0.00000 -0.12928 46 8 B 1S 0.00000 -0.10334 -0.05781 0.00000 0.00000 47 2S 0.00000 -1.00458 -0.75855 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 -0.09713 0.00000 49 2PY 0.20774 0.00000 0.00000 0.00000 0.09713 50 2PZ 0.00000 0.05561 -0.26129 0.00000 0.00000 51 3S 0.00000 2.33150 2.22331 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.07032 0.00000 53 3PY -1.04334 0.00000 0.00000 0.00000 -0.07032 54 3PZ 0.00000 -0.47557 0.59547 0.00000 0.00000 55 4XX 0.01911 -0.03183 -0.09020 0.00000 0.02459 56 4YY -0.01911 -0.03183 -0.09020 0.00000 -0.02459 57 4ZZ 0.00000 -0.19804 0.13223 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.02840 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00293 0.00000 60 4YZ 0.13376 0.00000 0.00000 0.00000 0.00293 26 27 28 29 30 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.88751 0.95638 0.95638 0.99939 1.18484 1 1 H 1S -0.19538 -0.70998 0.40991 0.57129 0.06759 2 2S -0.67291 1.53439 -0.88588 -1.61054 -0.07823 3 3PX 0.00036 -0.03881 0.04968 0.04901 0.00664 4 3PY 0.00021 -0.04968 -0.01855 0.02829 0.06004 5 3PZ -0.00313 0.01071 -0.00618 0.00287 0.09201 6 2 H 1S -0.19538 0.70998 0.40991 0.57129 -0.06759 7 2S -0.67291 -1.53439 -0.88588 -1.61054 0.07823 8 3PX -0.00036 -0.03881 -0.04968 -0.04901 0.00664 9 3PY 0.00021 0.04968 -0.01855 0.02829 -0.06004 10 3PZ -0.00313 -0.01071 -0.00618 0.00287 -0.09201 11 3 H 1S -0.19538 0.00000 -0.81981 0.57129 0.00000 12 2S -0.67291 0.00000 1.77176 -1.61054 0.00000 13 3PX 0.00000 0.04723 0.00000 0.00000 -0.09736 14 3PY -0.00041 0.00000 0.06749 -0.05659 0.00000 15 3PZ -0.00313 0.00000 0.01237 0.00287 0.00000 16 4 H 1S 0.13045 0.00000 -0.09264 -0.11565 0.00000 17 2S -1.08097 0.00000 -0.31686 0.07533 0.00000 18 3PX 0.00000 -0.04139 0.00000 0.00000 -0.18966 19 3PY 0.06833 0.00000 0.02112 -0.01541 0.00000 20 3PZ 0.01317 0.00000 -0.00408 -0.02323 0.00000 21 5 H 1S 0.13045 0.08023 0.04632 -0.11565 0.08117 22 2S -1.08097 0.27441 0.15843 0.07533 0.10690 23 3PX 0.05918 -0.02619 0.00878 -0.01335 -0.01973 24 3PY -0.03416 -0.00878 0.03632 0.00771 -0.09811 25 3PZ 0.01317 0.00353 0.00204 -0.02323 -0.11195 26 6 H 1S 0.13045 -0.08023 0.04632 -0.11565 -0.08117 27 2S -1.08097 -0.27441 0.15843 0.07533 -0.10690 28 3PX -0.05918 -0.02619 -0.00878 0.01335 -0.01973 29 3PY -0.03416 0.00878 0.03632 0.00771 0.09811 30 3PZ 0.01317 -0.00353 0.00204 -0.02323 0.11195 31 7 N 1S 0.01408 0.00000 0.00000 -0.01120 0.00000 32 2S -0.73942 0.00000 0.00000 0.30437 0.00000 33 2PX 0.00000 0.14322 0.00000 0.00000 0.07767 34 2PY 0.00000 0.00000 -0.14322 0.00000 0.00000 35 2PZ -0.63361 0.00000 0.00000 -0.10324 0.00000 36 3S 1.37263 0.00000 0.00000 -0.90320 0.00000 37 3PX 0.00000 -0.38953 0.00000 0.00000 -0.30976 38 3PY 0.00000 0.00000 0.38953 0.00000 0.00000 39 3PZ 1.97012 0.00000 0.00000 0.37932 0.00000 40 4XX -0.04583 0.00000 0.04963 0.03861 0.00000 41 4YY -0.04583 0.00000 -0.04963 0.03861 0.00000 42 4ZZ -0.11976 0.00000 0.00000 -0.00942 0.00000 43 4XY 0.00000 -0.05731 0.00000 0.00000 -0.25590 44 4XZ 0.00000 -0.07128 0.00000 0.00000 -0.37148 45 4YZ 0.00000 0.00000 0.07128 0.00000 0.00000 46 8 B 1S -0.08726 0.00000 0.00000 0.02248 0.00000 47 2S -1.39058 0.00000 0.00000 -1.68195 0.00000 48 2PX 0.00000 0.59831 0.00000 0.00000 -0.07553 49 2PY 0.00000 0.00000 -0.59831 0.00000 0.00000 50 2PZ -0.03099 0.00000 0.00000 0.29474 0.00000 51 3S 4.22084 0.00000 0.00000 4.48578 0.00000 52 3PX 0.00000 -1.33401 0.00000 0.00000 0.10926 53 3PY 0.00000 0.00000 1.33401 0.00000 0.00000 54 3PZ 0.85737 0.00000 0.00000 -0.31823 0.00000 55 4XX -0.06595 0.00000 0.32987 0.13180 0.00000 56 4YY -0.06595 0.00000 -0.32987 0.13180 0.00000 57 4ZZ 0.08358 0.00000 0.00000 -0.17442 0.00000 58 4XY 0.00000 -0.38090 0.00000 0.00000 0.27205 59 4XZ 0.00000 0.16810 0.00000 0.00000 0.57163 60 4YZ 0.00000 0.00000 -0.16810 0.00000 0.00000 31 32 33 34 35 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 1.18484 1.44171 1.54938 1.54938 1.66113 1 1 H 1S 0.03902 0.21590 0.12868 0.07429 0.27568 2 2S -0.04517 0.41962 0.20971 0.12108 -0.42548 3 3PX 0.06004 0.00955 -0.01549 -0.03300 0.04116 4 3PY -0.06270 0.00551 -0.03300 0.02262 0.02376 5 3PZ 0.05312 -0.02632 -0.19259 -0.11119 -0.08130 6 2 H 1S 0.03902 0.21590 -0.12868 0.07429 0.27568 7 2S -0.04517 0.41962 -0.20971 0.12108 -0.42548 8 3PX -0.06004 -0.00955 -0.01549 0.03300 -0.04116 9 3PY -0.06270 0.00551 0.03300 0.02262 0.02376 10 3PZ 0.05312 -0.02632 0.19259 -0.11119 -0.08130 11 3 H 1S -0.07804 0.21590 0.00000 -0.14859 0.27568 12 2S 0.09033 0.41962 0.00000 -0.24216 -0.42548 13 3PX 0.00000 0.00000 0.04167 0.00000 0.00000 14 3PY 0.04130 -0.01103 0.00000 -0.03454 -0.04753 15 3PZ -0.10624 -0.02632 0.00000 0.22238 -0.08130 16 4 H 1S 0.09373 -0.52062 0.00000 -0.18282 0.28282 17 2S 0.12344 -0.25995 0.00000 -0.14710 0.02146 18 3PX 0.00000 0.00000 -0.09384 0.00000 0.00000 19 3PY 0.03692 -0.01746 0.00000 0.13163 0.03286 20 3PZ -0.12927 -0.01946 0.00000 -0.31106 0.06922 21 5 H 1S -0.04687 -0.52062 -0.15833 0.09141 0.28282 22 2S -0.06172 -0.25995 -0.12739 0.07355 0.02146 23 3PX -0.09811 -0.01512 0.07526 -0.09763 0.02846 24 3PY -0.13301 0.00873 -0.09763 -0.03747 -0.01643 25 3PZ 0.06463 -0.01946 -0.26939 0.15553 0.06922 26 6 H 1S -0.04687 -0.52062 0.15833 0.09141 0.28282 27 2S -0.06172 -0.25995 0.12739 0.07355 0.02146 28 3PX 0.09811 0.01512 0.07526 0.09763 -0.02846 29 3PY -0.13301 0.00873 0.09763 -0.03747 -0.01643 30 3PZ 0.06463 -0.01946 0.26939 0.15553 0.06922 31 7 N 1S 0.00000 -0.12521 0.00000 0.00000 0.08438 32 2S 0.00000 -1.67503 0.00000 0.00000 0.20441 33 2PX 0.00000 0.00000 -0.13425 0.00000 0.00000 34 2PY 0.07767 0.00000 0.00000 -0.13425 0.00000 35 2PZ 0.00000 0.33072 0.00000 0.00000 0.26181 36 3S 0.00000 4.73538 0.00000 0.00000 -1.56035 37 3PX 0.00000 0.00000 0.66235 0.00000 0.00000 38 3PY -0.30976 0.00000 0.00000 0.66235 0.00000 39 3PZ 0.00000 -0.89921 0.00000 0.00000 -0.02086 40 4XX -0.22162 -0.25736 0.00000 -0.21454 -0.07772 41 4YY 0.22162 -0.25736 0.00000 0.21454 -0.07772 42 4ZZ 0.00000 -0.27627 0.00000 0.00000 0.48513 43 4XY 0.00000 0.00000 -0.24773 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.42391 0.00000 0.00000 45 4YZ -0.37148 0.00000 0.00000 -0.42391 0.00000 46 8 B 1S 0.00000 0.08775 0.00000 0.00000 0.00332 47 2S 0.00000 0.46498 0.00000 0.00000 -0.75957 48 2PX 0.00000 0.00000 -0.01313 0.00000 0.00000 49 2PY -0.07553 0.00000 0.00000 -0.01313 0.00000 50 2PZ 0.00000 -0.39904 0.00000 0.00000 -0.07777 51 3S 0.00000 -2.99474 0.00000 0.00000 1.62038 52 3PX 0.00000 0.00000 -0.58640 0.00000 0.00000 53 3PY 0.10926 0.00000 0.00000 -0.58640 0.00000 54 3PZ 0.00000 -0.78243 0.00000 0.00000 0.58266 55 4XX 0.23561 -0.01960 0.00000 -0.26034 -0.34411 56 4YY -0.23561 -0.01960 0.00000 0.26034 -0.34411 57 4ZZ 0.00000 -0.02679 0.00000 0.00000 0.88037 58 4XY 0.00000 0.00000 -0.30061 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.47530 0.00000 0.00000 60 4YZ 0.57163 0.00000 0.00000 -0.47530 0.00000 36 37 38 39 40 (E)--V (E)--V (A2)--V (A2)--V (E)--V Eigenvalues -- 1.76059 1.76059 2.00501 2.08663 2.18089 1 1 H 1S -0.64215 -0.37074 0.00000 0.00000 0.02529 2 2S 0.14428 0.08330 0.00000 0.00000 0.10465 3 3PX -0.20625 0.00094 -0.00065 -0.28908 -0.03168 4 3PY 0.00094 -0.20734 0.00113 0.50070 0.01386 5 3PZ -0.04553 -0.02629 0.00000 0.00000 0.07969 6 2 H 1S 0.64215 -0.37074 0.00000 0.00000 -0.02529 7 2S -0.14428 0.08330 0.00000 0.00000 -0.10465 8 3PX -0.20625 -0.00094 -0.00065 -0.28908 -0.03168 9 3PY -0.00094 -0.20734 -0.00113 -0.50070 -0.01386 10 3PZ 0.04553 -0.02629 0.00000 0.00000 -0.07969 11 3 H 1S 0.00000 0.74149 0.00000 0.00000 0.00000 12 2S 0.00000 -0.16660 0.00000 0.00000 0.00000 13 3PX -0.20789 0.00000 0.00130 0.57816 -0.05568 14 3PY 0.00000 -0.20571 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.05257 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.05804 0.00000 0.00000 0.00000 17 2S 0.00000 -0.02639 0.00000 0.00000 0.00000 18 3PX -0.02880 0.00000 0.58644 -0.00133 -0.22356 19 3PY 0.00000 0.02021 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.08389 0.00000 0.00000 0.00000 21 5 H 1S 0.05026 -0.02902 0.00000 0.00000 -0.61651 22 2S -0.02285 0.01319 0.00000 0.00000 0.05496 23 3PX 0.00796 -0.02122 -0.29322 0.00066 -0.35374 24 3PY -0.02122 -0.01654 -0.50787 0.00115 0.07516 25 3PZ -0.07265 0.04195 0.00000 0.00000 0.02531 26 6 H 1S -0.05026 -0.02902 0.00000 0.00000 0.61651 27 2S 0.02285 0.01319 0.00000 0.00000 -0.05496 28 3PX 0.00796 0.02122 -0.29322 0.00066 -0.35374 29 3PY 0.02122 -0.01654 0.50787 -0.00115 -0.07516 30 3PZ 0.07265 0.04195 0.00000 0.00000 -0.02531 31 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.01766 0.00000 0.00000 0.00000 -0.24230 34 2PY 0.00000 0.01766 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 -0.12508 0.00000 0.00000 0.00000 0.86594 38 3PY 0.00000 -0.12508 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.02463 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.02463 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.02844 0.00000 0.00000 0.00000 -0.61782 44 4XZ -0.01440 0.00000 0.00000 0.00000 0.38157 45 4YZ 0.00000 -0.01440 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.12868 0.00000 0.00000 0.00000 -0.03486 49 2PY 0.00000 0.12868 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.39394 0.00000 0.00000 0.00000 -0.28438 53 3PY 0.00000 0.39394 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.64064 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.64064 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.73975 0.00000 0.00000 0.00000 -0.08504 59 4XZ -0.40715 0.00000 0.00000 0.00000 -0.15763 60 4YZ 0.00000 -0.40715 0.00000 0.00000 0.00000 41 42 43 44 45 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.18089 2.27051 2.27051 2.29472 2.44316 1 1 H 1S 0.01460 0.07899 0.04560 0.06931 -0.07847 2 2S 0.06042 -0.25523 -0.14736 -0.32627 0.28247 3 3PX 0.01386 -0.11223 0.00442 0.02911 0.13727 4 3PY -0.04768 0.00442 -0.11733 0.01681 -0.18602 5 3PZ 0.04601 -0.45575 -0.26313 -0.16196 0.38373 6 2 H 1S 0.01460 -0.07899 0.04560 0.06931 0.07847 7 2S 0.06042 0.25523 -0.14736 -0.32627 -0.28247 8 3PX -0.01386 -0.11223 -0.00442 -0.02911 0.13727 9 3PY -0.04768 -0.00442 -0.11733 0.01681 0.18602 10 3PZ 0.04601 0.45575 -0.26313 -0.16196 -0.38373 11 3 H 1S -0.02920 0.00000 -0.09121 0.06931 0.00000 12 2S -0.12084 0.00000 0.29471 -0.32627 0.00000 13 3PX 0.00000 -0.11988 0.00000 0.00000 0.45946 14 3PY -0.02367 0.00000 -0.10968 -0.03362 0.00000 15 3PZ -0.09202 0.00000 0.52626 -0.16196 0.00000 16 4 H 1S -0.71188 0.00000 0.06686 -0.07889 0.00000 17 2S 0.06346 0.00000 -0.24532 -0.14069 0.00000 18 3PX 0.00000 -0.26967 0.00000 0.00000 -0.39285 19 3PY -0.39713 0.00000 -0.20562 -0.03140 0.00000 20 3PZ 0.02923 0.00000 0.54100 -0.28344 0.00000 21 5 H 1S 0.35594 0.05790 -0.03343 -0.07889 -0.03588 22 2S -0.03173 -0.21246 0.12266 -0.14069 -0.20082 23 3PX 0.07516 -0.22163 -0.02774 -0.02719 -0.10868 24 3PY -0.26695 -0.02774 -0.25366 0.01570 -0.16406 25 3PZ -0.01461 0.46852 -0.27050 -0.28344 0.27671 26 6 H 1S 0.35594 -0.05790 -0.03343 -0.07889 0.03588 27 2S -0.03173 0.21246 0.12266 -0.14069 0.20082 28 3PX -0.07516 -0.22163 0.02774 0.02719 -0.10868 29 3PY -0.26695 0.02774 -0.25366 0.01570 0.16406 30 3PZ -0.01461 -0.46852 -0.27050 -0.28344 -0.27671 31 7 N 1S 0.00000 0.00000 0.00000 0.06454 0.00000 32 2S 0.00000 0.00000 0.00000 0.27941 0.00000 33 2PX 0.00000 -0.04793 0.00000 0.00000 0.04739 34 2PY -0.24230 0.00000 -0.04793 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.09250 0.00000 36 3S 0.00000 0.00000 0.00000 -1.53310 0.00000 37 3PX 0.00000 0.31870 0.00000 0.00000 0.57779 38 3PY 0.86594 0.00000 0.31870 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 1.59857 0.00000 40 4XX -0.53505 0.00000 0.08546 0.43270 0.00000 41 4YY 0.53505 0.00000 -0.08546 0.43270 0.00000 42 4ZZ 0.00000 0.00000 0.00000 -0.74656 0.00000 43 4XY 0.00000 0.09868 0.00000 0.00000 0.13691 44 4XZ 0.00000 -0.34027 0.00000 0.00000 -0.34243 45 4YZ 0.38157 0.00000 -0.34027 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 -0.09073 0.00000 47 2S 0.00000 0.00000 0.00000 0.25344 0.00000 48 2PX 0.00000 -0.08825 0.00000 0.00000 -0.14126 49 2PY -0.03486 0.00000 -0.08825 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.64866 0.00000 51 3S 0.00000 0.00000 0.00000 2.00523 0.00000 52 3PX 0.00000 0.29985 0.00000 0.00000 -0.44409 53 3PY -0.28438 0.00000 0.29985 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.80134 0.00000 55 4XX -0.07365 0.00000 0.00112 -0.42670 0.00000 56 4YY 0.07365 0.00000 -0.00112 -0.42670 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.67472 0.00000 58 4XY 0.00000 0.00129 0.00000 0.00000 0.16254 59 4XZ 0.00000 0.15541 0.00000 0.00000 -0.45164 60 4YZ -0.15763 0.00000 0.15541 0.00000 0.00000 46 47 48 49 50 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.44316 2.44822 2.69139 2.69139 2.72394 1 1 H 1S -0.04531 0.06264 -0.06627 -0.03826 -0.02199 2 2S 0.16309 -0.03457 0.32833 0.18956 0.03603 3 3PX -0.18602 0.16765 0.00664 -0.40741 -0.03171 4 3PY 0.35206 0.09679 -0.40741 0.47708 -0.01831 5 3PZ 0.22155 0.56919 -0.28725 -0.16584 0.07874 6 2 H 1S -0.04531 0.06264 0.06627 -0.03826 -0.02199 7 2S 0.16309 -0.03457 -0.32833 0.18956 0.03603 8 3PX 0.18602 -0.16765 0.00664 0.40741 0.03171 9 3PY 0.35206 0.09679 0.40741 0.47708 -0.01831 10 3PZ 0.22155 0.56919 0.28725 -0.16584 0.07874 11 3 H 1S 0.09061 0.06264 0.00000 0.07652 -0.02199 12 2S -0.32617 -0.03457 0.00000 -0.37912 0.03603 13 3PX 0.00000 0.00000 0.71229 0.00000 0.00000 14 3PY 0.02987 -0.19358 0.00000 -0.22858 0.03661 15 3PZ -0.44309 0.56919 0.00000 0.33169 0.07874 16 4 H 1S -0.04143 -0.05083 0.00000 -0.00158 -0.00239 17 2S -0.23189 0.04804 0.00000 0.24887 -0.18820 18 3PX 0.00000 0.00000 0.22479 0.00000 0.00000 19 3PY -0.01396 -0.02229 0.00000 -0.12582 0.27179 20 3PZ 0.31952 0.01092 0.00000 -0.14120 -0.58581 21 5 H 1S 0.02072 -0.05083 -0.00137 0.00079 -0.00239 22 2S 0.11595 0.04804 0.21553 -0.12443 -0.18820 23 3PX -0.16406 -0.01930 -0.03817 0.15182 0.23538 24 3PY -0.29812 0.01114 0.15182 0.13714 -0.13590 25 3PZ -0.15976 0.01092 -0.12228 0.07060 -0.58581 26 6 H 1S 0.02072 -0.05083 0.00137 0.00079 -0.00239 27 2S 0.11595 0.04804 -0.21553 -0.12443 -0.18820 28 3PX 0.16406 0.01930 -0.03817 -0.15182 -0.23538 29 3PY -0.29812 0.01114 -0.15182 0.13714 -0.13590 30 3PZ -0.15976 0.01092 0.12228 0.07060 -0.58581 31 7 N 1S 0.00000 -0.01378 0.00000 0.00000 -0.02850 32 2S 0.00000 -0.05286 0.00000 0.00000 0.05513 33 2PX 0.00000 0.00000 -0.11979 0.00000 0.00000 34 2PY 0.04739 0.00000 0.00000 -0.11979 0.00000 35 2PZ 0.00000 0.03567 0.00000 0.00000 -0.01457 36 3S 0.00000 0.35244 0.00000 0.00000 0.37231 37 3PX 0.00000 0.00000 -0.22030 0.00000 0.00000 38 3PY 0.57779 0.00000 0.00000 -0.22030 0.00000 39 3PZ 0.00000 -0.06941 0.00000 0.00000 0.69002 40 4XX 0.11856 0.05794 0.00000 -0.13141 -0.38573 41 4YY -0.11856 0.05794 0.00000 0.13141 -0.38573 42 4ZZ 0.00000 -0.26728 0.00000 0.00000 0.61794 43 4XY 0.00000 0.00000 -0.15174 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.04915 0.00000 0.00000 45 4YZ -0.34243 0.00000 0.00000 0.04915 0.00000 46 8 B 1S 0.00000 0.00105 0.00000 0.00000 -0.01077 47 2S 0.00000 0.23597 0.00000 0.00000 0.23366 48 2PX 0.00000 0.00000 -0.09899 0.00000 0.00000 49 2PY -0.14126 0.00000 0.00000 -0.09899 0.00000 50 2PZ 0.00000 -0.06187 0.00000 0.00000 0.00350 51 3S 0.00000 -0.30730 0.00000 0.00000 0.18371 52 3PX 0.00000 0.00000 -0.37448 0.00000 0.00000 53 3PY -0.44409 0.00000 0.00000 -0.37448 0.00000 54 3PZ 0.00000 -0.42283 0.00000 0.00000 0.07079 55 4XX 0.14076 -0.20895 0.00000 0.38773 -0.07717 56 4YY -0.14076 -0.20895 0.00000 -0.38773 -0.07717 57 4ZZ 0.00000 0.39054 0.00000 0.00000 -0.21856 58 4XY 0.00000 0.00000 0.44771 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.43775 0.00000 0.00000 60 4YZ -0.45164 0.00000 0.00000 0.43775 0.00000 51 52 53 54 55 (E)--V (E)--V (A1)--V (A1)--V (E)--V Eigenvalues -- 2.90688 2.90688 3.03973 3.16386 3.21833 1 1 H 1S 0.02519 -0.01454 -0.21684 0.07808 -0.45633 2 2S 0.00013 -0.00007 -0.37848 0.11656 -0.38767 3 3PX -0.09439 0.00873 0.57044 -0.19405 0.72459 4 3PY -0.00873 0.08431 0.32934 -0.11204 0.37741 5 3PZ 0.16699 -0.09641 -0.20146 0.03963 -0.15839 6 2 H 1S -0.02519 -0.01454 -0.21684 0.07808 0.45633 7 2S -0.00013 -0.00007 -0.37848 0.11656 0.38767 8 3PX -0.09439 -0.00873 -0.57044 0.19405 0.72459 9 3PY 0.00873 0.08431 0.32934 -0.11204 -0.37741 10 3PZ -0.16699 -0.09641 -0.20146 0.03963 0.15839 11 3 H 1S 0.00000 0.02908 -0.21684 0.07808 0.00000 12 2S 0.00000 0.00015 -0.37848 0.11656 0.00000 13 3PX -0.07927 0.00000 0.00000 0.00000 0.07089 14 3PY 0.00000 0.09943 -0.65869 0.22407 0.00000 15 3PZ 0.00000 0.19282 -0.20146 0.03963 0.00000 16 4 H 1S 0.00000 0.01454 -0.10997 -0.38439 0.00000 17 2S 0.00000 -0.10407 -0.11615 -0.47587 0.00000 18 3PX 0.74285 0.00000 0.00000 0.00000 0.12700 19 3PY 0.00000 0.05840 0.20938 0.63076 0.00000 20 3PZ 0.00000 -0.43657 0.06953 0.24242 0.00000 21 5 H 1S -0.01259 -0.00727 -0.10997 -0.38439 0.40660 22 2S 0.09013 0.05204 -0.11615 -0.47587 0.27175 23 3PX 0.14191 -0.34695 0.18133 0.54626 -0.38932 24 3PY 0.34695 -0.54254 -0.10469 -0.31538 0.29810 25 3PZ 0.37808 0.21829 0.06953 0.24242 -0.12014 26 6 H 1S 0.01259 -0.00727 -0.10997 -0.38439 -0.40660 27 2S -0.09013 0.05204 -0.11615 -0.47587 -0.27175 28 3PX 0.14191 0.34695 -0.18133 -0.54626 -0.38932 29 3PY -0.34695 -0.54254 -0.10469 -0.31538 -0.29810 30 3PZ -0.37808 0.21829 0.06953 0.24242 0.12014 31 7 N 1S 0.00000 0.00000 -0.08112 -0.18252 0.00000 32 2S 0.00000 0.00000 0.28858 0.76959 0.00000 33 2PX 0.07934 0.00000 0.00000 0.00000 -0.40422 34 2PY 0.00000 -0.07934 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.05152 0.37283 0.00000 36 3S 0.00000 0.00000 0.67688 1.61582 0.00000 37 3PX -0.32762 0.00000 0.00000 0.00000 -0.52871 38 3PY 0.00000 0.32762 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.01102 0.65031 0.00000 40 4XX 0.00000 0.63598 -0.13518 -0.01367 0.00000 41 4YY 0.00000 -0.63598 -0.13518 -0.01367 0.00000 42 4ZZ 0.00000 0.00000 -0.10464 -0.90302 0.00000 43 4XY -0.73437 0.00000 0.00000 0.00000 0.33528 44 4XZ -0.57749 0.00000 0.00000 0.00000 -0.44173 45 4YZ 0.00000 0.57749 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 -0.10283 0.02799 0.00000 47 2S 0.00000 0.00000 0.85860 -0.44426 0.00000 48 2PX -0.15589 0.00000 0.00000 0.00000 0.81658 49 2PY 0.00000 0.15589 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 -0.33456 0.24943 0.00000 51 3S 0.00000 0.00000 0.58023 0.08976 0.00000 52 3PX 0.11818 0.00000 0.00000 0.00000 0.32074 53 3PY 0.00000 -0.11818 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 -0.15018 0.22972 0.00000 55 4XX 0.00000 0.08341 0.21100 -0.09320 0.00000 56 4YY 0.00000 -0.08341 0.21100 -0.09320 0.00000 57 4ZZ 0.00000 0.00000 -0.61411 0.48128 0.00000 58 4XY -0.09631 0.00000 0.00000 0.00000 0.78326 59 4XZ -0.15097 0.00000 0.00000 0.00000 -0.41203 60 4YZ 0.00000 0.15097 0.00000 0.00000 0.00000 56 57 58 59 60 (E)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 3.21833 3.40168 3.40168 3.63740 4.11372 1 1 H 1S -0.26346 -0.26175 -0.15112 0.27282 0.01579 2 2S -0.22382 -0.21858 -0.12620 -0.29919 0.28249 3 3PX 0.37741 0.39805 0.17180 -0.21648 0.01153 4 3PY 0.28879 0.17180 0.19967 -0.12499 0.00666 5 3PZ -0.09144 -0.18400 -0.10623 0.06162 -0.00767 6 2 H 1S -0.26346 0.26175 -0.15112 0.27282 0.01579 7 2S -0.22382 0.21858 -0.12620 -0.29919 0.28249 8 3PX -0.37741 0.39805 -0.17180 0.21648 -0.01153 9 3PY 0.28879 -0.17180 0.19967 -0.12499 0.00666 10 3PZ -0.09144 0.18400 -0.10623 0.06162 -0.00767 11 3 H 1S 0.52693 0.00000 0.30224 0.27282 0.01579 12 2S 0.44764 0.00000 0.25240 -0.29919 0.28249 13 3PX 0.00000 0.10048 0.00000 0.00000 0.00000 14 3PY 0.94249 0.00000 0.49723 0.24997 -0.01332 15 3PZ 0.18289 0.00000 0.21247 0.06162 -0.00767 16 4 H 1S 0.46950 0.00000 -0.95233 0.07929 0.41653 17 2S 0.31379 0.00000 -0.59821 -0.11634 -0.23892 18 3PX 0.00000 -0.03088 0.00000 0.00000 0.00000 19 3PY -0.56143 0.00000 0.97111 -0.08801 -0.52461 20 3PZ -0.13872 0.00000 0.39645 0.05137 -0.16669 21 5 H 1S -0.23475 -0.82474 0.47616 0.07929 0.41653 22 2S -0.15690 -0.51806 0.29910 -0.11634 -0.23892 23 3PX 0.29810 0.72061 -0.43387 -0.07622 -0.45433 24 3PY -0.04511 -0.43387 0.21962 0.04401 0.26231 25 3PZ 0.06936 0.34333 -0.19822 0.05137 -0.16669 26 6 H 1S -0.23475 0.82474 0.47616 0.07929 0.41653 27 2S -0.15690 0.51806 0.29910 -0.11634 -0.23892 28 3PX -0.29810 0.72061 0.43387 0.07622 0.45433 29 3PY -0.04511 0.43387 0.21962 0.04401 0.26231 30 3PZ 0.06936 -0.34333 -0.19822 0.05137 -0.16669 31 7 N 1S 0.00000 0.00000 0.00000 -0.09130 -0.46574 32 2S 0.00000 0.00000 0.00000 0.06466 0.63464 33 2PX 0.00000 0.71412 0.00000 0.00000 0.00000 34 2PY -0.40422 0.00000 0.71412 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.07316 -0.21435 36 3S 0.00000 0.00000 0.00000 0.56610 3.47987 37 3PX 0.00000 0.95099 0.00000 0.00000 0.00000 38 3PY -0.52871 0.00000 0.95099 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.14991 -0.62149 40 4XX 0.29036 0.00000 -0.81098 -0.36754 -1.89669 41 4YY -0.29036 0.00000 0.81098 -0.36754 -1.89669 42 4ZZ 0.00000 0.00000 0.00000 -0.08642 -1.41049 43 4XY 0.00000 -0.93644 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.70439 0.00000 0.00000 0.00000 45 4YZ -0.44173 0.00000 0.70439 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 -0.47229 0.09966 47 2S 0.00000 0.00000 0.00000 3.87378 -0.62776 48 2PX 0.00000 0.41652 0.00000 0.00000 0.00000 49 2PY 0.81658 0.00000 0.41652 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00301 -0.11800 51 3S 0.00000 0.00000 0.00000 1.11095 -1.68943 52 3PX 0.00000 0.10138 0.00000 0.00000 0.00000 53 3PY 0.32074 0.00000 0.10138 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.04407 -0.44213 55 4XX 0.67832 0.00000 0.43920 -2.28440 0.39090 56 4YY -0.67832 0.00000 -0.43920 -2.28440 0.39090 57 4ZZ 0.00000 0.00000 0.00000 -2.04139 0.46074 58 4XY 0.00000 0.50714 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.18844 0.00000 0.00000 0.00000 60 4YZ -0.41203 0.00000 -0.18844 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.20648 2 2S 0.22937 0.25798 3 3PX -0.00535 -0.00559 0.00020 4 3PY -0.00309 -0.00323 0.00008 0.00011 5 3PZ 0.00315 0.00345 -0.00008 -0.00005 0.00007 6 2 H 1S -0.01644 -0.03126 -0.00268 0.00144 -0.00093 7 2S -0.03126 -0.04680 -0.00247 0.00206 -0.00132 8 3PX 0.00268 0.00247 -0.00017 -0.00003 0.00003 9 3PY 0.00144 0.00206 0.00003 0.00001 0.00004 10 3PZ -0.00093 -0.00132 -0.00003 0.00004 -0.00001 11 3 H 1S -0.01644 -0.03126 -0.00010 -0.00304 -0.00093 12 2S -0.03126 -0.04680 0.00055 -0.00317 -0.00132 13 3PX 0.00258 0.00302 -0.00003 -0.00005 0.00005 14 3PY 0.00160 0.00111 -0.00010 -0.00012 0.00001 15 3PZ -0.00093 -0.00132 0.00002 -0.00005 -0.00001 16 4 H 1S -0.01228 -0.01158 0.00040 0.00001 -0.00038 17 2S -0.00546 -0.00605 0.00024 -0.00034 -0.00051 18 3PX -0.00038 -0.00054 0.00001 0.00000 0.00000 19 3PY 0.00024 -0.00005 0.00000 -0.00001 0.00001 20 3PZ 0.00026 0.00074 0.00004 -0.00001 -0.00009 21 5 H 1S -0.01228 -0.01158 0.00021 0.00034 -0.00038 22 2S -0.00546 -0.00605 -0.00017 0.00038 -0.00051 23 3PX 0.00002 -0.00032 0.00000 0.00000 0.00001 24 3PY -0.00045 -0.00044 0.00001 0.00000 -0.00001 25 3PZ 0.00026 0.00074 0.00001 0.00004 -0.00009 26 6 H 1S 0.02520 0.03582 -0.00034 -0.00020 0.00012 27 2S 0.04210 0.05161 -0.00080 -0.00046 0.00026 28 3PX 0.00008 0.00049 0.00000 0.00000 -0.00001 29 3PY 0.00004 0.00028 0.00000 0.00000 0.00000 30 3PZ 0.00250 0.00329 -0.00001 -0.00001 -0.00004 31 7 N 1S 0.00815 0.00976 0.00009 0.00005 -0.00052 32 2S -0.02125 -0.02471 -0.00007 -0.00004 0.00102 33 2PX -0.01658 -0.02308 0.00030 0.00010 -0.00011 34 2PY -0.00957 -0.01332 0.00010 0.00018 -0.00006 35 2PZ 0.02695 0.05315 0.00087 0.00050 -0.00270 36 3S -0.04546 -0.05226 0.00069 0.00040 0.00133 37 3PX -0.00216 -0.00441 0.00008 -0.00007 0.00006 38 3PY -0.00125 -0.00255 -0.00007 0.00016 0.00003 39 3PZ 0.02120 0.03800 0.00042 0.00024 -0.00175 40 4XX 0.00074 0.00107 0.00000 0.00004 0.00000 41 4YY -0.00178 -0.00198 0.00008 0.00001 -0.00004 42 4ZZ 0.00335 0.00340 -0.00013 -0.00007 -0.00001 43 4XY 0.00252 0.00305 -0.00003 -0.00004 0.00004 44 4XZ -0.00680 -0.00810 0.00009 0.00013 -0.00012 45 4YZ -0.00392 -0.00468 0.00013 -0.00006 -0.00007 46 8 B 1S -0.06001 -0.04275 0.00258 0.00149 -0.00068 47 2S 0.09399 0.08604 -0.00488 -0.00282 0.00129 48 2PX 0.17788 0.20783 -0.00213 -0.00362 0.00326 49 2PY 0.10270 0.11999 -0.00362 0.00205 0.00188 50 2PZ -0.04907 -0.05712 0.00140 0.00081 0.00081 51 3S 0.06892 0.06383 -0.00334 -0.00193 0.00069 52 3PX 0.07405 0.08668 -0.00089 -0.00150 0.00135 53 3PY 0.04275 0.05005 -0.00150 0.00084 0.00078 54 3PZ -0.01130 -0.01288 0.00038 0.00022 0.00012 55 4XX 0.00992 0.01128 -0.00033 0.00004 0.00006 56 4YY -0.00152 -0.00211 0.00007 -0.00019 -0.00015 57 4ZZ -0.00641 -0.00761 0.00017 0.00010 0.00012 58 4XY 0.01144 0.01339 -0.00014 -0.00023 0.00021 59 4XZ -0.00255 -0.00304 0.00003 0.00005 -0.00004 60 4YZ -0.00147 -0.00176 0.00005 -0.00002 -0.00003 6 7 8 9 10 6 2 H 1S 0.20648 7 2S 0.22937 0.25798 8 3PX 0.00535 0.00559 0.00020 9 3PY -0.00309 -0.00323 -0.00008 0.00011 10 3PZ 0.00315 0.00345 0.00008 -0.00005 0.00007 11 3 H 1S -0.01644 -0.03126 0.00010 -0.00304 -0.00093 12 2S -0.03126 -0.04680 -0.00055 -0.00317 -0.00132 13 3PX -0.00258 -0.00302 -0.00003 0.00005 -0.00005 14 3PY 0.00160 0.00111 0.00010 -0.00012 0.00001 15 3PZ -0.00093 -0.00132 -0.00002 -0.00005 -0.00001 16 4 H 1S -0.01228 -0.01158 -0.00040 0.00001 -0.00038 17 2S -0.00546 -0.00605 -0.00024 -0.00034 -0.00051 18 3PX 0.00038 0.00054 0.00001 0.00000 0.00000 19 3PY 0.00024 -0.00005 0.00000 -0.00001 0.00001 20 3PZ 0.00026 0.00074 -0.00004 -0.00001 -0.00009 21 5 H 1S 0.02520 0.03582 0.00034 -0.00020 0.00012 22 2S 0.04210 0.05161 0.00080 -0.00046 0.00026 23 3PX -0.00008 -0.00049 0.00000 0.00000 0.00001 24 3PY 0.00004 0.00028 0.00000 0.00000 0.00000 25 3PZ 0.00250 0.00329 0.00001 -0.00001 -0.00004 26 6 H 1S -0.01228 -0.01158 -0.00021 0.00034 -0.00038 27 2S -0.00546 -0.00605 0.00017 0.00038 -0.00051 28 3PX -0.00002 0.00032 0.00000 0.00000 -0.00001 29 3PY -0.00045 -0.00044 -0.00001 0.00000 -0.00001 30 3PZ 0.00026 0.00074 -0.00001 0.00004 -0.00009 31 7 N 1S 0.00815 0.00976 -0.00009 0.00005 -0.00052 32 2S -0.02125 -0.02471 0.00007 -0.00004 0.00102 33 2PX 0.01658 0.02308 0.00030 -0.00010 0.00011 34 2PY -0.00957 -0.01332 -0.00010 0.00018 -0.00006 35 2PZ 0.02695 0.05315 -0.00087 0.00050 -0.00270 36 3S -0.04546 -0.05226 -0.00069 0.00040 0.00133 37 3PX 0.00216 0.00441 0.00008 0.00007 -0.00006 38 3PY -0.00125 -0.00255 0.00007 0.00016 0.00003 39 3PZ 0.02120 0.03800 -0.00042 0.00024 -0.00175 40 4XX 0.00074 0.00107 0.00000 0.00004 0.00000 41 4YY -0.00178 -0.00198 -0.00008 0.00001 -0.00004 42 4ZZ 0.00335 0.00340 0.00013 -0.00007 -0.00001 43 4XY -0.00252 -0.00305 -0.00003 0.00004 -0.00004 44 4XZ 0.00680 0.00810 0.00009 -0.00013 0.00012 45 4YZ -0.00392 -0.00468 -0.00013 -0.00006 -0.00007 46 8 B 1S -0.06001 -0.04275 -0.00258 0.00149 -0.00068 47 2S 0.09399 0.08604 0.00488 -0.00282 0.00129 48 2PX -0.17788 -0.20783 -0.00213 0.00362 -0.00326 49 2PY 0.10270 0.11999 0.00362 0.00205 0.00188 50 2PZ -0.04907 -0.05712 -0.00140 0.00081 0.00081 51 3S 0.06892 0.06383 0.00334 -0.00193 0.00069 52 3PX -0.07405 -0.08668 -0.00089 0.00150 -0.00135 53 3PY 0.04275 0.05005 0.00150 0.00084 0.00078 54 3PZ -0.01130 -0.01288 -0.00038 0.00022 0.00012 55 4XX 0.00992 0.01128 0.00033 0.00004 0.00006 56 4YY -0.00152 -0.00211 -0.00007 -0.00019 -0.00015 57 4ZZ -0.00641 -0.00761 -0.00017 0.00010 0.00012 58 4XY -0.01144 -0.01339 -0.00014 0.00023 -0.00021 59 4XZ 0.00255 0.00304 0.00003 -0.00005 0.00004 60 4YZ -0.00147 -0.00176 -0.00005 -0.00002 -0.00003 11 12 13 14 15 11 3 H 1S 0.20648 12 2S 0.22937 0.25798 13 3PX 0.00000 0.00000 0.00006 14 3PY 0.00618 0.00646 0.00000 0.00024 15 3PZ 0.00315 0.00345 0.00000 0.00009 0.00007 16 4 H 1S 0.02520 0.03582 0.00000 0.00039 0.00012 17 2S 0.04210 0.05161 0.00000 0.00092 0.00026 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY -0.00009 -0.00056 0.00000 0.00000 0.00001 20 3PZ 0.00250 0.00329 0.00000 0.00002 -0.00004 21 5 H 1S -0.01228 -0.01158 -0.00019 -0.00035 -0.00038 22 2S -0.00546 -0.00605 -0.00041 -0.00004 -0.00051 23 3PX 0.00040 0.00022 0.00000 0.00001 0.00001 24 3PY 0.00021 0.00049 0.00000 0.00000 0.00000 25 3PZ 0.00026 0.00074 -0.00003 -0.00003 -0.00009 26 6 H 1S -0.01228 -0.01158 0.00019 -0.00035 -0.00038 27 2S -0.00546 -0.00605 0.00041 -0.00004 -0.00051 28 3PX -0.00040 -0.00022 0.00000 -0.00001 -0.00001 29 3PY 0.00021 0.00049 0.00000 0.00000 0.00000 30 3PZ 0.00026 0.00074 0.00003 -0.00003 -0.00009 31 7 N 1S 0.00815 0.00976 0.00000 -0.00011 -0.00052 32 2S -0.02125 -0.02471 0.00000 0.00008 0.00102 33 2PX 0.00000 0.00000 0.00012 0.00000 0.00000 34 2PY 0.01915 0.02665 0.00000 0.00036 0.00013 35 2PZ 0.02695 0.05315 0.00000 -0.00100 -0.00270 36 3S -0.04546 -0.05226 0.00000 -0.00080 0.00133 37 3PX 0.00000 0.00000 0.00021 0.00000 0.00000 38 3PY 0.00250 0.00509 0.00000 0.00004 -0.00007 39 3PZ 0.02120 0.03800 0.00000 -0.00049 -0.00175 40 4XX -0.00303 -0.00351 0.00000 -0.00010 -0.00006 41 4YY 0.00200 0.00259 0.00000 0.00000 0.00002 42 4ZZ 0.00335 0.00340 0.00000 0.00015 -0.00001 43 4XY 0.00000 0.00000 0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00014 0.00000 0.00000 45 4YZ 0.00785 0.00935 0.00000 0.00016 0.00013 46 8 B 1S -0.06001 -0.04275 0.00000 -0.00298 -0.00068 47 2S 0.09399 0.08604 0.00000 0.00564 0.00129 48 2PX 0.00000 0.00000 0.00414 0.00000 0.00000 49 2PY -0.20540 -0.23998 0.00000 -0.00422 -0.00377 50 2PZ -0.04907 -0.05712 0.00000 -0.00162 0.00081 51 3S 0.06892 0.06383 0.00000 0.00385 0.00069 52 3PX 0.00000 0.00000 0.00170 0.00000 0.00000 53 3PY -0.08551 -0.10009 0.00000 -0.00175 -0.00156 54 3PZ -0.01130 -0.01288 0.00000 -0.00044 0.00012 55 4XX -0.00724 -0.00880 0.00000 -0.00008 -0.00026 56 4YY 0.01565 0.01797 0.00000 0.00039 0.00016 57 4ZZ -0.00641 -0.00761 0.00000 -0.00020 0.00012 58 4XY 0.00000 0.00000 0.00026 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 60 4YZ 0.00295 0.00351 0.00000 0.00006 0.00005 16 17 18 19 20 16 4 H 1S 0.20934 17 2S 0.10660 0.06740 18 3PX 0.00000 0.00000 0.00030 19 3PY -0.01143 -0.00425 0.00000 0.00095 20 3PZ -0.00284 -0.00007 0.00000 0.00015 0.00048 21 5 H 1S -0.02914 -0.03426 0.00597 -0.00352 0.00208 22 2S -0.03426 -0.01877 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 6 H 1S -0.02914 -0.03426 -0.00597 -0.00352 0.00208 27 2S -0.03426 -0.01877 -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 7 N 1S -0.05043 0.00127 0.00000 0.00727 0.00343 32 2S 0.10513 -0.00620 0.00000 -0.01478 -0.00734 33 2PX 0.00000 0.00000 0.01229 0.00000 0.00000 34 2PY 0.28076 0.16290 0.00000 -0.00942 -0.00614 35 2PZ 0.10051 0.07383 0.00000 -0.00938 0.01331 36 3S 0.09457 -0.02101 0.00000 -0.01407 -0.01000 37 3PX 0.00000 0.00000 0.00624 0.00000 0.00000 38 3PY 0.14181 0.08144 0.00000 -0.00479 -0.00320 39 3PZ 0.05931 0.04805 0.00000 -0.00529 0.00892 40 4XX -0.00982 -0.00477 0.00000 0.00055 0.00025 41 4YY 0.00528 0.00446 0.00000 0.00006 -0.00003 42 4ZZ -0.00170 0.00091 0.00000 0.00026 0.00024 43 4XY 0.00000 0.00000 -0.00037 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00053 0.00000 0.00000 45 4YZ 0.01274 0.00821 0.00000 -0.00040 -0.00018 46 8 B 1S 0.00609 0.00090 0.00000 -0.00067 0.00057 47 2S -0.00796 0.00521 0.00000 0.00059 -0.00113 48 2PX 0.00000 0.00000 -0.00013 0.00000 0.00000 49 2PY -0.02361 -0.03757 0.00000 -0.00007 -0.00232 50 2PZ -0.01759 -0.03268 0.00000 0.00075 -0.00634 51 3S -0.01429 0.00645 0.00000 0.00180 0.00048 52 3PX 0.00000 0.00000 -0.00059 0.00000 0.00000 53 3PY -0.02187 -0.02253 0.00000 0.00038 -0.00069 54 3PZ -0.00836 -0.00717 0.00000 0.00079 -0.00110 55 4XX -0.00144 -0.00042 0.00000 0.00002 0.00034 56 4YY 0.00327 0.00496 0.00000 -0.00004 0.00055 57 4ZZ -0.00023 -0.00426 0.00000 -0.00018 -0.00094 58 4XY 0.00000 0.00000 -0.00006 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00020 0.00000 0.00000 60 4YZ 0.00481 0.00310 0.00000 -0.00015 -0.00007 21 22 23 24 25 21 5 H 1S 0.20934 22 2S 0.10660 0.06740 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 6 H 1S -0.02914 -0.03426 -0.00604 -0.00341 0.00208 27 2S -0.03426 -0.01877 -0.00146 -0.00316 0.00248 28 3PX 0.00604 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 7 N 1S -0.05043 0.00127 0.00630 -0.00364 0.00343 32 2S 0.10513 -0.00620 -0.01280 0.00739 -0.00734 33 2PX 0.24315 0.14108 -0.00399 0.00940 -0.00532 34 2PY -0.14038 -0.08145 0.00940 0.00686 0.00307 35 2PZ 0.10051 0.07383 -0.00812 0.00469 0.01331 36 3S 0.09457 -0.02101 -0.01219 0.00704 -0.01000 37 3PX 0.12281 0.07053 -0.00203 0.00478 -0.00277 38 3PY -0.07090 -0.04072 0.00478 0.00348 0.00160 39 3PZ 0.05931 0.04805 -0.00458 0.00264 0.00892 40 4XX 0.00150 0.00216 0.00002 -0.00033 0.00004 41 4YY -0.00605 -0.00246 0.00051 0.00003 0.00018 42 4ZZ -0.00170 0.00091 0.00023 -0.00013 0.00024 43 4XY -0.00755 -0.00462 0.00012 -0.00028 0.00014 44 4XZ 0.01104 0.00711 -0.00017 0.00040 -0.00016 45 4YZ -0.00637 -0.00411 0.00040 0.00030 0.00009 46 8 B 1S 0.00609 0.00090 -0.00058 0.00033 0.00057 47 2S -0.00796 0.00521 0.00051 -0.00029 -0.00113 48 2PX -0.02045 -0.03254 -0.00008 -0.00003 -0.00201 49 2PY 0.01181 0.01879 -0.00003 -0.00011 0.00116 50 2PZ -0.01759 -0.03268 0.00065 -0.00037 -0.00634 51 3S -0.01429 0.00645 0.00156 -0.00090 0.00048 52 3PX -0.01894 -0.01951 0.00014 -0.00042 -0.00060 53 3PY 0.01093 0.01126 -0.00042 -0.00034 0.00035 54 3PZ -0.00836 -0.00717 0.00069 -0.00040 -0.00110 55 4XX 0.00209 0.00362 -0.00005 -0.00003 0.00050 56 4YY -0.00026 0.00093 0.00003 0.00004 0.00039 57 4ZZ -0.00023 -0.00426 -0.00016 0.00009 -0.00094 58 4XY -0.00235 -0.00269 0.00001 -0.00004 -0.00011 59 4XZ 0.00416 0.00268 -0.00006 0.00015 -0.00006 60 4YZ -0.00240 -0.00155 0.00015 0.00011 0.00003 26 27 28 29 30 26 6 H 1S 0.20934 27 2S 0.10660 0.06740 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 7 N 1S -0.05043 0.00127 -0.00630 -0.00364 0.00343 32 2S 0.10513 -0.00620 0.01280 0.00739 -0.00734 33 2PX -0.24315 -0.14108 -0.00399 -0.00940 0.00532 34 2PY -0.14038 -0.08145 -0.00940 0.00686 0.00307 35 2PZ 0.10051 0.07383 0.00812 0.00469 0.01331 36 3S 0.09457 -0.02101 0.01219 0.00704 -0.01000 37 3PX -0.12281 -0.07053 -0.00203 -0.00478 0.00277 38 3PY -0.07090 -0.04072 -0.00478 0.00348 0.00160 39 3PZ 0.05931 0.04805 0.00458 0.00264 0.00892 40 4XX 0.00150 0.00216 -0.00002 -0.00033 0.00004 41 4YY -0.00605 -0.00246 -0.00051 0.00003 0.00018 42 4ZZ -0.00170 0.00091 -0.00023 -0.00013 0.00024 43 4XY 0.00755 0.00462 0.00012 0.00028 -0.00014 44 4XZ -0.01104 -0.00711 -0.00017 -0.00040 0.00016 45 4YZ -0.00637 -0.00411 -0.00040 0.00030 0.00009 46 8 B 1S 0.00609 0.00090 0.00058 0.00033 0.00057 47 2S -0.00796 0.00521 -0.00051 -0.00029 -0.00113 48 2PX 0.02045 0.03254 -0.00008 0.00003 0.00201 49 2PY 0.01181 0.01879 0.00003 -0.00011 0.00116 50 2PZ -0.01759 -0.03268 -0.00065 -0.00037 -0.00634 51 3S -0.01429 0.00645 -0.00156 -0.00090 0.00048 52 3PX 0.01894 0.01951 0.00014 0.00042 0.00060 53 3PY 0.01093 0.01126 0.00042 -0.00034 0.00035 54 3PZ -0.00836 -0.00717 -0.00069 -0.00040 -0.00110 55 4XX 0.00209 0.00362 0.00005 -0.00003 0.00050 56 4YY -0.00026 0.00093 -0.00003 0.00004 0.00039 57 4ZZ -0.00023 -0.00426 0.00016 0.00009 -0.00094 58 4XY 0.00235 0.00269 0.00001 0.00004 0.00011 59 4XZ -0.00416 -0.00268 -0.00006 -0.00015 0.00006 60 4YZ -0.00240 -0.00155 -0.00015 0.00011 0.00003 31 32 33 34 35 31 7 N 1S 2.05990 32 2S -0.11908 0.39922 33 2PX 0.00000 0.00000 0.50013 34 2PY 0.00000 0.00000 0.00000 0.50013 35 2PZ 0.02360 -0.05704 0.00000 0.00000 0.60318 36 3S -0.19342 0.43028 0.00000 0.00000 -0.15930 37 3PX 0.00000 0.00000 0.25384 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.25384 0.00000 39 3PZ 0.02274 -0.05655 0.00000 0.00000 0.39002 40 4XX -0.01283 -0.00810 0.00000 -0.01310 -0.00026 41 4YY -0.01283 -0.00810 0.00000 0.01310 -0.00026 42 4ZZ -0.01262 -0.00968 0.00000 0.00000 0.00466 43 4XY 0.00000 0.00000 -0.01513 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.02150 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.02150 0.00000 46 8 B 1S 0.00530 -0.00839 0.00000 0.00000 0.05032 47 2S -0.00547 0.00529 0.00000 0.00000 -0.05971 48 2PX 0.00000 0.00000 -0.00687 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00687 0.00000 50 2PZ -0.04215 0.09618 0.00000 0.00000 -0.23150 51 3S 0.01687 -0.04282 0.00000 0.00000 -0.01654 52 3PX 0.00000 0.00000 -0.02444 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.02444 0.00000 54 3PZ -0.00198 0.00467 0.00000 0.00000 -0.04907 55 4XX 0.00327 -0.00739 0.00000 -0.00224 0.01550 56 4YY 0.00327 -0.00739 0.00000 0.00224 0.01550 57 4ZZ -0.00805 0.01974 0.00000 0.00000 -0.03040 58 4XY 0.00000 0.00000 -0.00259 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00811 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00811 0.00000 36 37 38 39 40 36 3S 0.48804 37 3PX 0.00000 0.12919 38 3PY 0.00000 0.00000 0.12919 39 3PZ -0.12474 0.00000 0.00000 0.25332 40 4XX -0.00772 0.00000 -0.00655 0.00018 0.00067 41 4YY -0.00772 0.00000 0.00655 0.00018 -0.00007 42 4ZZ -0.01138 0.00000 0.00000 0.00360 0.00026 43 4XY 0.00000 -0.00757 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.01057 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.01057 0.00000 -0.00066 46 8 B 1S 0.00624 0.00000 0.00000 0.02577 0.00061 47 2S -0.01654 0.00000 0.00000 -0.03388 -0.00149 48 2PX 0.00000 0.00653 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00653 0.00000 0.00297 50 2PZ 0.15154 0.00000 0.00000 -0.15521 -0.00079 51 3S -0.06513 0.00000 0.00000 -0.00494 -0.00016 52 3PX 0.00000 -0.00828 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00828 0.00000 0.00179 54 3PZ 0.01602 0.00000 0.00000 -0.03219 0.00017 55 4XX -0.01146 0.00000 -0.00058 0.01052 0.00028 56 4YY -0.01146 0.00000 0.00058 0.01052 -0.00015 57 4ZZ 0.02725 0.00000 0.00000 -0.02068 -0.00025 58 4XY 0.00000 -0.00068 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00399 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00399 0.00000 -0.00025 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00026 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00000 0.00000 -0.00076 0.00126 45 4YZ 0.00066 0.00000 0.00000 0.00000 0.00126 46 8 B 1S 0.00061 -0.00368 0.00000 0.00000 0.00000 47 2S -0.00149 0.00422 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00343 -0.01004 0.00000 49 2PY -0.00297 0.00000 0.00000 0.00000 -0.01004 50 2PZ -0.00079 -0.00516 0.00000 0.00000 0.00000 51 3S -0.00016 0.00420 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00207 -0.00507 0.00000 53 3PY -0.00179 0.00000 0.00000 0.00000 -0.00507 54 3PZ 0.00017 -0.00082 0.00000 0.00000 0.00000 55 4XX -0.00015 0.00042 0.00000 0.00000 -0.00064 56 4YY 0.00028 0.00042 0.00000 0.00000 0.00064 57 4ZZ -0.00025 -0.00081 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00028 -0.00073 0.00000 59 4XZ 0.00000 0.00000 -0.00029 0.00047 0.00000 60 4YZ 0.00025 0.00000 0.00000 0.00000 0.00047 46 47 48 49 50 46 8 B 1S 2.04320 47 2S 0.00085 0.17996 48 2PX 0.00000 0.00000 0.28467 49 2PY 0.00000 0.00000 0.00000 0.28467 50 2PZ 0.02173 -0.03798 0.00000 0.00000 0.12513 51 3S -0.12657 0.11581 0.00000 0.00000 -0.04473 52 3PX 0.00000 0.00000 0.11766 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.11766 0.00000 54 3PZ 0.00331 -0.01109 0.00000 0.00000 0.02458 55 4XX -0.02048 0.00301 0.00000 0.01579 -0.00913 56 4YY -0.02048 0.00301 0.00000 -0.01579 -0.00913 57 4ZZ -0.01633 -0.00542 0.00000 0.00000 0.01752 58 4XY 0.00000 0.00000 0.01823 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00377 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00377 0.00000 51 52 53 54 55 51 3S 0.08853 52 3PX 0.00000 0.04956 53 3PY 0.00000 0.00000 0.04956 54 3PZ -0.00962 0.00000 0.00000 0.00548 55 4XX 0.00461 0.00000 0.00661 -0.00176 0.00173 56 4YY 0.00461 0.00000 -0.00661 -0.00176 -0.00004 57 4ZZ -0.00574 0.00000 0.00000 0.00319 -0.00111 58 4XY 0.00000 0.00763 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00191 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.00191 0.00000 -0.00024 56 57 58 59 60 56 4YY 0.00173 57 4ZZ -0.00111 0.00275 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00000 0.00000 -0.00028 0.00018 60 4YZ 0.00024 0.00000 0.00000 0.00000 0.00018 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.20648 2 2S 0.15099 0.25798 3 3PX 0.00000 0.00000 0.00020 4 3PY 0.00000 0.00000 0.00000 0.00011 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 6 2 H 1S -0.00010 -0.00300 0.00002 0.00000 0.00000 7 2S -0.00300 -0.01431 0.00018 0.00000 0.00000 8 3PX 0.00002 0.00018 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00010 -0.00300 0.00000 0.00002 0.00000 12 2S -0.00300 -0.01431 -0.00002 0.00019 0.00000 13 3PX 0.00001 0.00011 0.00000 0.00000 0.00000 14 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 17 2S -0.00016 -0.00090 0.00000 0.00000 -0.00001 18 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 22 2S -0.00016 -0.00090 0.00000 0.00000 -0.00001 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00023 0.00000 0.00000 0.00000 27 2S 0.00026 0.00293 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00143 0.00000 0.00000 0.00000 33 2PX -0.00002 -0.00058 0.00000 0.00000 0.00000 34 2PY -0.00001 -0.00019 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00261 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 37 3PX -0.00010 -0.00059 0.00000 0.00000 0.00000 38 3PY -0.00003 -0.00020 0.00000 0.00000 0.00000 39 3PZ -0.00194 -0.00994 0.00002 0.00001 0.00011 40 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00011 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00003 0.00027 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00009 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00007 -0.00002 -0.00001 47 2S 0.02548 0.04448 0.00098 0.00033 0.00008 48 2PX 0.05850 0.06296 0.00037 0.00066 0.00031 49 2PY 0.01950 0.02099 0.00066 0.00007 0.00010 50 2PZ 0.00486 0.00521 0.00013 0.00004 0.00009 51 3S 0.02294 0.04356 0.00036 0.00012 0.00002 52 3PX 0.02849 0.04520 -0.00002 0.00012 0.00005 53 3PY 0.00950 0.01507 0.00012 0.00010 0.00002 54 3PZ 0.00131 0.00202 0.00002 0.00001 0.00002 55 4XX 0.00350 0.00488 0.00006 -0.00001 0.00001 56 4YY -0.00027 -0.00079 -0.00001 -0.00001 -0.00001 57 4ZZ -0.00074 -0.00269 -0.00002 -0.00001 -0.00001 58 4XY 0.00298 0.00116 0.00003 0.00000 0.00002 59 4XZ 0.00035 0.00014 0.00000 0.00001 -0.00001 60 4YZ 0.00012 0.00005 0.00001 0.00000 0.00000 6 7 8 9 10 6 2 H 1S 0.20648 7 2S 0.15099 0.25798 8 3PX 0.00000 0.00000 0.00020 9 3PY 0.00000 0.00000 0.00000 0.00011 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 11 3 H 1S -0.00010 -0.00300 0.00000 0.00002 0.00000 12 2S -0.00300 -0.01431 -0.00002 0.00019 0.00000 13 3PX 0.00001 0.00011 0.00000 0.00000 0.00000 14 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 17 2S -0.00016 -0.00090 0.00000 0.00000 -0.00001 18 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00023 0.00000 0.00000 0.00000 22 2S 0.00026 0.00293 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 27 2S -0.00016 -0.00090 0.00000 0.00000 -0.00001 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00143 0.00000 0.00000 0.00000 33 2PX -0.00002 -0.00058 0.00000 0.00000 0.00000 34 2PY -0.00001 -0.00019 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00261 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 37 3PX -0.00010 -0.00059 0.00000 0.00000 0.00000 38 3PY -0.00003 -0.00020 0.00000 0.00000 0.00000 39 3PZ -0.00194 -0.00994 0.00002 0.00001 0.00011 40 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00011 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00003 0.00027 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00009 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00007 -0.00002 -0.00001 47 2S 0.02548 0.04448 0.00098 0.00033 0.00008 48 2PX 0.05850 0.06296 0.00037 0.00066 0.00031 49 2PY 0.01950 0.02099 0.00066 0.00007 0.00010 50 2PZ 0.00486 0.00521 0.00013 0.00004 0.00009 51 3S 0.02294 0.04356 0.00036 0.00012 0.00002 52 3PX 0.02849 0.04520 -0.00002 0.00012 0.00005 53 3PY 0.00950 0.01507 0.00012 0.00010 0.00002 54 3PZ 0.00131 0.00202 0.00002 0.00001 0.00002 55 4XX 0.00350 0.00488 0.00006 -0.00001 0.00001 56 4YY -0.00027 -0.00079 -0.00001 -0.00001 -0.00001 57 4ZZ -0.00074 -0.00269 -0.00002 -0.00001 -0.00001 58 4XY 0.00298 0.00116 0.00003 0.00000 0.00002 59 4XZ 0.00035 0.00014 0.00000 0.00001 -0.00001 60 4YZ 0.00012 0.00005 0.00001 0.00000 0.00000 11 12 13 14 15 11 3 H 1S 0.20648 12 2S 0.15099 0.25798 13 3PX 0.00000 0.00000 0.00006 14 3PY 0.00000 0.00000 0.00000 0.00024 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 16 4 H 1S 0.00000 0.00023 0.00000 0.00000 0.00000 17 2S 0.00026 0.00293 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 22 2S -0.00016 -0.00090 0.00000 0.00000 -0.00001 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 27 2S -0.00016 -0.00090 0.00000 0.00000 -0.00001 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00143 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00003 -0.00078 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00261 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 0.00000 -0.00001 0.00004 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00014 -0.00079 0.00000 0.00000 0.00000 39 3PZ -0.00194 -0.00994 0.00000 0.00002 0.00011 40 4XX 0.00000 -0.00017 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00016 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00004 0.00036 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 0.00000 -0.00010 -0.00001 47 2S 0.02548 0.04448 0.00000 0.00131 0.00008 48 2PX 0.00000 0.00000 0.00058 0.00000 0.00000 49 2PY 0.07799 0.08395 0.00000 0.00118 0.00041 50 2PZ 0.00486 0.00521 0.00000 0.00018 0.00009 51 3S 0.02294 0.04356 0.00000 0.00048 0.00002 52 3PX 0.00000 0.00000 0.00027 0.00000 0.00000 53 3PY 0.03799 0.06027 0.00000 0.00003 0.00007 54 3PZ 0.00131 0.00202 0.00000 0.00002 0.00002 55 4XX -0.00067 -0.00304 0.00000 -0.00001 -0.00001 56 4YY 0.00687 0.00829 0.00000 0.00014 0.00003 57 4ZZ -0.00074 -0.00269 0.00000 -0.00002 -0.00001 58 4XY 0.00000 0.00000 -0.00007 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00046 0.00018 0.00000 0.00001 -0.00001 16 17 18 19 20 16 4 H 1S 0.20934 17 2S 0.07017 0.06740 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 5 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 22 2S -0.00633 -0.00860 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 6 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 27 2S -0.00633 -0.00860 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 7 N 1S -0.00171 0.00010 0.00000 -0.00035 -0.00006 32 2S 0.02712 -0.00262 0.00000 0.00441 0.00084 33 2PX 0.00000 0.00000 0.00181 0.00000 0.00000 34 2PY 0.08493 0.02963 0.00000 0.00297 0.00109 35 2PZ 0.01167 0.00516 0.00000 0.00166 0.00105 36 3S 0.03833 -0.01475 0.00000 0.00280 0.00076 37 3PX 0.00000 0.00000 0.00150 0.00000 0.00000 38 3PY 0.07325 0.04089 0.00000 0.00017 0.00034 39 3PZ 0.01176 0.00926 0.00000 0.00056 0.00178 40 4XX -0.00141 -0.00180 0.00000 -0.00008 -0.00001 41 4YY 0.00245 0.00198 0.00000 -0.00002 0.00001 42 4ZZ -0.00032 0.00035 0.00000 -0.00006 0.00001 43 4XY 0.00000 0.00000 -0.00012 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00007 0.00000 0.00000 45 4YZ 0.00272 0.00036 0.00000 0.00010 -0.00003 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00031 -0.00247 0.00000 0.00000 0.00003 50 2PZ -0.00050 -0.00459 0.00000 -0.00001 0.00018 51 3S -0.00121 0.00178 0.00000 -0.00004 -0.00002 52 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 53 3PY -0.00201 -0.00446 0.00000 0.00000 0.00004 54 3PZ -0.00164 -0.00303 0.00000 -0.00005 0.00010 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00002 0.00041 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00007 0.00017 0.00000 0.00000 0.00000 21 22 23 24 25 21 5 H 1S 0.20934 22 2S 0.07017 0.06740 23 3PX 0.00000 0.00000 0.00079 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 26 6 H 1S -0.00092 -0.00633 0.00022 0.00000 0.00000 27 2S -0.00633 -0.00860 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 7 N 1S -0.00171 0.00010 -0.00026 -0.00009 -0.00006 32 2S 0.02712 -0.00262 0.00331 0.00110 0.00084 33 2PX 0.06370 0.02223 0.00080 0.00188 0.00082 34 2PY 0.02123 0.00741 0.00188 0.00022 0.00027 35 2PZ 0.01167 0.00516 0.00125 0.00042 0.00105 36 3S 0.03833 -0.01475 0.00210 0.00070 0.00076 37 3PX 0.05494 0.03067 -0.00007 0.00057 0.00025 38 3PY 0.01831 0.01022 0.00057 0.00060 0.00008 39 3PZ 0.01176 0.00926 0.00042 0.00014 0.00178 40 4XX 0.00058 0.00092 0.00000 -0.00009 -0.00001 41 4YY -0.00135 -0.00097 -0.00012 0.00000 -0.00002 42 4ZZ -0.00032 0.00035 -0.00004 -0.00001 0.00001 43 4XY 0.00182 0.00023 0.00002 -0.00002 0.00002 44 4XZ 0.00204 0.00027 0.00003 0.00006 -0.00002 45 4YZ 0.00068 0.00009 0.00006 0.00001 -0.00001 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00024 -0.00185 0.00000 0.00000 0.00003 49 2PY -0.00008 -0.00062 0.00000 0.00000 0.00001 50 2PZ -0.00050 -0.00459 -0.00001 0.00000 0.00018 51 3S -0.00121 0.00178 -0.00003 -0.00001 -0.00002 52 3PX -0.00150 -0.00334 0.00000 0.00000 0.00003 53 3PY -0.00050 -0.00111 0.00000 -0.00001 0.00001 54 3PZ -0.00164 -0.00303 -0.00003 -0.00001 0.00010 55 4XX 0.00001 0.00029 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00005 0.00013 0.00000 0.00000 0.00000 60 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.20934 27 2S 0.07017 0.06740 28 3PX 0.00000 0.00000 0.00079 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 31 7 N 1S -0.00171 0.00010 -0.00026 -0.00009 -0.00006 32 2S 0.02712 -0.00262 0.00331 0.00110 0.00084 33 2PX 0.06370 0.02223 0.00080 0.00188 0.00082 34 2PY 0.02123 0.00741 0.00188 0.00022 0.00027 35 2PZ 0.01167 0.00516 0.00125 0.00042 0.00105 36 3S 0.03833 -0.01475 0.00210 0.00070 0.00076 37 3PX 0.05494 0.03067 -0.00007 0.00057 0.00025 38 3PY 0.01831 0.01022 0.00057 0.00060 0.00008 39 3PZ 0.01176 0.00926 0.00042 0.00014 0.00178 40 4XX 0.00058 0.00092 0.00000 -0.00009 -0.00001 41 4YY -0.00135 -0.00097 -0.00012 0.00000 -0.00002 42 4ZZ -0.00032 0.00035 -0.00004 -0.00001 0.00001 43 4XY 0.00182 0.00023 0.00002 -0.00002 0.00002 44 4XZ 0.00204 0.00027 0.00003 0.00006 -0.00002 45 4YZ 0.00068 0.00009 0.00006 0.00001 -0.00001 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00024 -0.00185 0.00000 0.00000 0.00003 49 2PY -0.00008 -0.00062 0.00000 0.00000 0.00001 50 2PZ -0.00050 -0.00459 -0.00001 0.00000 0.00018 51 3S -0.00121 0.00178 -0.00003 -0.00001 -0.00002 52 3PX -0.00150 -0.00334 0.00000 0.00000 0.00003 53 3PY -0.00050 -0.00111 0.00000 -0.00001 0.00001 54 3PZ -0.00164 -0.00303 -0.00003 -0.00001 0.00010 55 4XX 0.00001 0.00029 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00005 0.00013 0.00000 0.00000 0.00000 60 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 N 1S 2.05990 32 2S -0.02646 0.39922 33 2PX 0.00000 0.00000 0.50013 34 2PY 0.00000 0.00000 0.00000 0.50013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60318 36 3S -0.03324 0.33368 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20253 40 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00001 0.00000 0.00000 -0.00022 47 2S -0.00005 0.00051 0.00000 0.00000 0.00733 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00095 0.01641 0.00000 0.00000 0.04464 51 3S 0.00059 -0.00896 0.00000 0.00000 0.00209 52 3PX 0.00000 0.00000 -0.00275 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00275 0.00000 54 3PZ -0.00015 0.00186 0.00000 0.00000 0.00655 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00050 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00050 57 4ZZ -0.00014 0.00362 0.00000 0.00000 0.00747 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00061 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 36 37 38 39 40 36 3S 0.48804 37 3PX 0.00000 0.12919 38 3PY 0.00000 0.00000 0.12919 39 3PZ 0.00000 0.00000 0.00000 0.25332 40 4XX -0.00517 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00517 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00763 0.00000 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00024 0.00000 0.00000 -0.00274 0.00000 47 2S -0.00443 0.00000 0.00000 0.01615 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 50 2PZ 0.04508 0.00000 0.00000 0.05586 -0.00010 51 3S -0.02822 0.00000 0.00000 0.00232 -0.00003 52 3PX 0.00000 -0.00347 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00347 0.00000 0.00000 54 3PZ 0.00974 0.00000 0.00000 0.00775 0.00006 55 4XX -0.00170 0.00000 0.00000 -0.00335 0.00001 56 4YY -0.00170 0.00000 0.00000 -0.00335 0.00000 57 4ZZ 0.00849 0.00000 0.00000 0.00916 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00078 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00009 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00100 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00100 50 2PZ -0.00010 -0.00161 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00052 54 3PZ 0.00006 -0.00031 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 B 1S 2.04320 47 2S 0.00019 0.17996 48 2PX 0.00000 0.00000 0.28467 49 2PY 0.00000 0.00000 0.00000 0.28467 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12513 51 3S -0.02515 0.09818 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07338 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07338 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 55 4XX -0.00186 0.00217 0.00000 0.00000 0.00000 56 4YY -0.00186 0.00217 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00392 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08853 52 3PX 0.00000 0.04956 53 3PY 0.00000 0.00000 0.04956 54 3PZ 0.00000 0.00000 0.00000 0.00548 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00173 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00173 57 4ZZ -0.00037 0.00275 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 Gross orbital populations: 1 1 1 H 1S 0.52238 2 2S 0.58904 3 3PX 0.00299 4 3PY 0.00171 5 3PZ 0.00090 6 2 H 1S 0.52238 7 2S 0.58904 8 3PX 0.00299 9 3PY 0.00171 10 3PZ 0.00090 11 3 H 1S 0.52238 12 2S 0.58904 13 3PX 0.00107 14 3PY 0.00363 15 3PZ 0.00090 16 4 H 1S 0.50809 17 2S 0.16557 18 3PX 0.00416 19 3PY 0.01325 20 3PZ 0.00657 21 5 H 1S 0.50809 22 2S 0.16557 23 3PX 0.01097 24 3PY 0.00643 25 3PZ 0.00657 26 6 H 1S 0.50809 27 2S 0.16557 28 3PX 0.01097 29 3PY 0.00643 30 3PZ 0.00657 31 7 N 1S 1.99170 32 2S 0.78801 33 2PX 0.80892 34 2PY 0.80892 35 2PZ 0.92321 36 3S 0.84710 37 3PX 0.43251 38 3PY 0.43251 39 3PZ 0.57255 40 4XX -0.01098 41 4YY -0.01098 42 4ZZ -0.01309 43 4XY 0.00459 44 4XZ 0.00811 45 4YZ 0.00811 46 8 B 1S 1.99158 47 2S 0.51470 48 2PX 0.60212 49 2PY 0.60212 50 2PZ 0.31595 51 3S 0.33511 52 3PX 0.25552 53 3PY 0.25552 54 3PZ 0.04264 55 4XX 0.01261 56 4YY 0.01261 57 4ZZ 0.00910 58 4XY 0.00958 59 4XZ 0.00282 60 4YZ 0.00282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766822 -0.020019 -0.020019 -0.001445 -0.001445 0.003408 2 H -0.020019 0.766822 -0.020019 -0.001445 0.003408 -0.001445 3 H -0.020019 -0.020019 0.766822 0.003408 -0.001445 -0.001445 4 H -0.001445 -0.001445 0.003408 0.418827 -0.021342 -0.021342 5 H -0.001445 0.003408 -0.001445 -0.021342 0.418827 -0.021342 6 H 0.003408 -0.001445 -0.001445 -0.021342 -0.021342 0.418827 7 N -0.027581 -0.027581 -0.027581 0.338568 0.338568 0.338568 8 B 0.417308 0.417308 0.417308 -0.017585 -0.017585 -0.017585 7 8 1 H -0.027581 0.417308 2 H -0.027581 0.417308 3 H -0.027581 0.417308 4 H 0.338568 -0.017585 5 H 0.338568 -0.017585 6 H 0.338568 -0.017585 7 N 6.475027 0.183209 8 B 0.183209 3.582413 Mulliken charges: 1 1 H -0.117028 2 H -0.117028 3 H -0.117028 4 H 0.302357 5 H 0.302357 6 H 0.302357 7 N -0.591197 8 B 0.035210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315874 8 B -0.315874 APT charges: 1 1 H -0.235467 2 H -0.235467 3 H -0.235468 4 H 0.180806 5 H 0.180810 6 H 0.180810 7 N -0.363487 8 B 0.527455 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178940 8 B -0.178947 Electronic spatial extent (au): = 117.9048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5667 Tot= 5.5667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5754 YY= -15.5754 ZZ= -16.1156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1801 YY= 0.1801 ZZ= -0.3602 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5932 ZZZ= 18.3895 XYY= 0.0000 XXY= -1.5932 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3038 YYYY= -34.3038 ZZZZ= -106.6650 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7833 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5150 YYZZ= -23.5150 XXYZ= -0.7833 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044542790110D+01 E-N=-2.729768356612D+02 KE= 8.236710071013D+01 Symmetry A' KE= 7.822464579124D+01 Symmetry A" KE= 4.142454918894D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413466 21.956784 2 (A1)--O -6.674652 10.799456 3 (A1)--O -0.947574 1.854326 4 (E)--O -0.548052 1.348106 5 (E)--O -0.548052 1.348106 6 (A1)--O -0.503864 1.217572 7 (A1)--O -0.346837 1.212958 8 (E)--O -0.266909 0.723122 9 (E)--O -0.266909 0.723122 10 (A1)--V 0.028149 1.063437 11 (E)--V 0.105811 1.055856 12 (E)--V 0.105811 1.055856 13 (A1)--V 0.185929 1.077659 14 (E)--V 0.220579 0.666823 15 (E)--V 0.220579 0.666823 16 (A1)--V 0.249567 1.208194 17 (E)--V 0.455128 1.389984 18 (E)--V 0.455128 1.389984 19 (A1)--V 0.478533 1.641823 20 (E)--V 0.652907 1.724397 21 (E)--V 0.652907 1.724397 22 (A1)--V 0.668461 2.061697 23 (A1)--V 0.788810 2.228176 24 (E)--V 0.801370 2.818130 25 (E)--V 0.801370 2.818130 26 (A1)--V 0.887508 2.302762 27 (E)--V 0.956384 2.075918 28 (E)--V 0.956384 2.075918 29 (A1)--V 0.999387 2.325665 30 (E)--V 1.184841 2.115764 31 (E)--V 1.184841 2.115764 32 (A1)--V 1.441711 2.588901 33 (E)--V 1.549381 2.506166 34 (E)--V 1.549381 2.506166 35 (A1)--V 1.661134 2.852430 36 (E)--V 1.760588 2.729707 37 (E)--V 1.760588 2.729707 38 (A2)--V 2.005008 2.906535 39 (A2)--V 2.086632 2.772278 40 (E)--V 2.180889 3.441704 41 (E)--V 2.180889 3.441704 42 (E)--V 2.270510 3.109300 43 (E)--V 2.270510 3.109300 44 (A1)--V 2.294723 3.615907 45 (E)--V 2.443157 3.302305 46 (E)--V 2.443157 3.302305 47 (A1)--V 2.448215 3.174887 48 (E)--V 2.691389 3.490314 49 (E)--V 2.691389 3.490314 50 (A1)--V 2.723939 3.721555 51 (E)--V 2.906884 3.974680 52 (E)--V 2.906884 3.974680 53 (A1)--V 3.039726 4.388257 54 (A1)--V 3.163856 5.635106 55 (E)--V 3.218331 4.591580 56 (E)--V 3.218331 4.591580 57 (E)--V 3.401676 5.214149 58 (E)--V 3.401676 5.214149 59 (A1)--V 3.637400 7.739128 60 (A1)--V 4.113723 9.216669 Total kinetic energy from orbitals= 8.236710071013D+01 Exact polarizability: 24.112 0.000 24.111 0.000 0.000 22.942 Approx polarizability: 31.247 0.000 31.247 0.000 0.000 26.329 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3BH3 optimisation Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05824 0.04379 2 H 1 S Ryd( 2S) 0.00014 0.80220 3 H 1 px Ryd( 2p) 0.00022 2.76030 4 H 1 py Ryd( 2p) 0.00008 2.47441 5 H 1 pz Ryd( 2p) 0.00008 2.33626 6 H 2 S Val( 1S) 1.05824 0.04379 7 H 2 S Ryd( 2S) 0.00014 0.80220 8 H 2 px Ryd( 2p) 0.00022 2.76030 9 H 2 py Ryd( 2p) 0.00008 2.47441 10 H 2 pz Ryd( 2p) 0.00008 2.33626 11 H 3 S Val( 1S) 1.05824 0.04379 12 H 3 S Ryd( 2S) 0.00014 0.80220 13 H 3 px Ryd( 2p) 0.00001 2.33147 14 H 3 py Ryd( 2p) 0.00029 2.90324 15 H 3 pz Ryd( 2p) 0.00008 2.33626 16 H 4 S Val( 1S) 0.56146 0.09991 17 H 4 S Ryd( 2S) 0.00110 0.55191 18 H 4 px Ryd( 2p) 0.00022 2.29817 19 H 4 py Ryd( 2p) 0.00056 2.91514 20 H 4 pz Ryd( 2p) 0.00031 2.37492 21 H 5 S Val( 1S) 0.56146 0.09991 22 H 5 S Ryd( 2S) 0.00110 0.55191 23 H 5 px Ryd( 2p) 0.00048 2.76090 24 H 5 py Ryd( 2p) 0.00031 2.45241 25 H 5 pz Ryd( 2p) 0.00031 2.37492 26 H 6 S Val( 1S) 0.56146 0.09991 27 H 6 S Ryd( 2S) 0.00110 0.55191 28 H 6 px Ryd( 2p) 0.00048 2.76090 29 H 6 py Ryd( 2p) 0.00031 2.45241 30 H 6 pz Ryd( 2p) 0.00031 2.37492 31 N 7 S Cor( 1S) 1.99973 -14.26080 32 N 7 S Val( 2S) 1.43812 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39024 34 N 7 S Ryd( 4S) 0.00000 3.83706 35 N 7 px Val( 2p) 1.44437 -0.28004 36 N 7 px Ryd( 3p) 0.00046 0.76242 37 N 7 py Val( 2p) 1.44437 -0.28004 38 N 7 py Ryd( 3p) 0.00046 0.76242 39 N 7 pz Val( 2p) 1.62714 -0.30131 40 N 7 pz Ryd( 3p) 0.00337 0.79969 41 N 7 dxy Ryd( 3d) 0.00029 2.38808 42 N 7 dxz Ryd( 3d) 0.00111 2.16213 43 N 7 dyz Ryd( 3d) 0.00111 2.16213 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38808 45 N 7 dz2 Ryd( 3d) 0.00004 2.30166 46 B 8 S Cor( 1S) 1.99948 -6.58904 47 B 8 S Val( 2S) 0.85085 0.04277 48 B 8 S Ryd( 3S) 0.00019 0.80449 49 B 8 S Ryd( 4S) 0.00001 3.57384 50 B 8 px Val( 2p) 0.95394 0.11534 51 B 8 px Ryd( 3p) 0.00098 0.44958 52 B 8 py Val( 2p) 0.95394 0.11534 53 B 8 py Ryd( 3p) 0.00098 0.44958 54 B 8 pz Val( 2p) 0.40575 0.09586 55 B 8 pz Ryd( 3p) 0.00134 0.48333 56 B 8 dxy Ryd( 3d) 0.00093 1.98361 57 B 8 dxz Ryd( 3d) 0.00008 1.70387 58 B 8 dyz Ryd( 3d) 0.00008 1.70387 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98361 60 B 8 dz2 Ryd( 3d) 0.00143 1.93879 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05876 0.00000 1.05824 0.00052 1.05876 H 2 -0.05876 0.00000 1.05824 0.00052 1.05876 H 3 -0.05876 0.00000 1.05824 0.00052 1.05876 H 4 0.43635 0.00000 0.56146 0.00219 0.56365 H 5 0.43635 0.00000 0.56146 0.00219 0.56365 H 6 0.43635 0.00000 0.56146 0.00219 0.56365 N 7 -0.96189 1.99973 5.95399 0.00817 7.96189 B 8 -0.17089 1.99948 3.16448 0.00694 5.17089 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02324 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97676 ( 99.8709% of 18) Natural Rydberg Basis 0.02324 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95488 0.04512 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95567 ( 99.683% of 14) ================== ============================ Total Lewis 17.95488 ( 99.749% of 18) ----------------------------------------------------- Valence non-Lewis 0.03590 ( 0.199% of 18) Rydberg non-Lewis 0.00922 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04512 ( 0.251% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99084) BD ( 1) H 1 - B 8 ( 53.12%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 ( 46.88%) 0.6847* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 0.7067 -0.0061 0.4080 -0.0035 -0.2262 -0.0155 0.0219 -0.0034 -0.0020 0.0127 -0.0157 2. (1.99084) BD ( 1) H 2 - B 8 ( 53.12%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 ( 46.88%) 0.6847* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 -0.7067 0.0061 0.4080 -0.0035 -0.2262 -0.0155 -0.0219 0.0034 -0.0020 0.0127 -0.0157 3. (1.99084) BD ( 1) H 3 - B 8 ( 53.12%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 ( 46.88%) 0.6847* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2262 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 4. (1.99646) BD ( 1) H 4 - N 7 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0048 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0046 0.0000 0.0000 0.0198 -0.0114 -0.0021 5. (1.99646) BD ( 1) H 5 - N 7 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0048 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0046 -0.0098 0.0172 -0.0099 0.0057 -0.0021 6. (1.99646) BD ( 1) H 6 - N 7 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0048 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0046 -0.0098 0.0172 0.0099 -0.0057 0.0021 7. (1.99378) BD ( 1) N 7 - B 8 ( 81.87%) 0.9048* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.13%) 0.4258* B 8 s( 15.52%)p 5.43( 84.22%)d 0.02( 0.26%) -0.0001 -0.3934 0.0205 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9173 -0.0264 0.0000 0.0000 0.0000 0.0000 -0.0507 8. (1.99973) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00014) RY*( 1) H 1 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 0.0297 0.0171 0.1378 11. (0.00001) RY*( 2) H 1 s( 0.11%)p99.99( 99.89%) 12. (0.00001) RY*( 3) H 1 s( 0.04%)p99.99( 99.96%) 13. (0.00001) RY*( 4) H 1 s( 1.91%)p51.41( 98.09%) 14. (0.00014) RY*( 1) H 2 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 -0.0297 0.0171 0.1378 15. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 16. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 17. (0.00001) RY*( 4) H 2 s( 1.91%)p51.41( 98.09%) 18. (0.00014) RY*( 1) H 3 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 0.0000 -0.0343 0.1378 19. (0.00001) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 20. (0.00001) RY*( 3) H 3 s( 0.14%)p99.99( 99.86%) 21. (0.00001) RY*( 4) H 3 s( 1.91%)p51.41( 98.09%) 22. (0.00119) RY*( 1) H 4 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 0.0000 -0.0417 0.2943 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 24. (0.00021) RY*( 3) H 4 s( 8.84%)p10.32( 91.16%) 0.0002 0.2973 0.0000 0.1386 -0.9447 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 -0.0361 0.0209 0.2943 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 28. (0.00021) RY*( 3) H 5 s( 8.84%)p10.32( 91.16%) 0.0002 0.2973 0.1200 -0.0693 -0.9447 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 0.0361 0.0209 0.2943 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 32. (0.00021) RY*( 3) H 6 s( 8.84%)p10.32( 91.16%) 0.0002 0.2973 -0.1200 -0.0693 -0.9447 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00047) RY*( 1) N 7 s( 60.01%)p 0.63( 37.65%)d 0.04( 2.35%) 0.0000 -0.0191 0.7738 -0.0319 0.0000 0.0000 0.0000 0.0000 0.0349 0.6126 0.0000 0.0000 0.0000 0.0000 -0.1532 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0557 0.0000 0.0000 0.0000 0.0000 -0.2208 0.9734 0.0000 0.0000 0.0000 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0557 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2208 0.0000 37. (0.00003) RY*( 4) N 7 s( 38.54%)p 1.59( 61.40%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.33%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 43. (0.00000) RY*(10) N 7 s( 1.84%)p 0.31( 0.57%)d53.06( 97.59%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0134 0.9612 0.0000 0.0000 0.0000 0.0000 -0.1271 0.2443 0.0000 0.0000 0.0000 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.9612 0.0000 0.0000 0.0000 0.0000 0.2443 -0.1271 0.0000 46. (0.00067) RY*( 3) B 8 s( 1.86%)p50.39( 93.53%)d 2.48( 4.61%) 0.0000 0.0147 -0.0584 0.1222 0.0000 0.0000 0.0000 0.0000 -0.0473 0.9660 0.0000 0.0000 0.0000 0.0000 0.2148 47. (0.00002) RY*( 4) B 8 s( 98.98%)p 0.00( 0.15%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.81%)d54.12( 98.19%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.87%)d16.04( 94.13%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 6.07%)d15.47( 93.93%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.61%)d60.99( 98.39%) 53. (0.00000) RY*(10) B 8 s( 0.74%)p 6.85( 5.07%)d99.99( 94.19%) 54. (0.00207) BD*( 1) H 1 - B 8 ( 46.88%) 0.6847* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 0.0081 -0.0080 ( 53.12%) -0.7289* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 -0.7067 0.0061 -0.4080 0.0035 0.2262 0.0155 -0.0219 0.0034 0.0020 -0.0127 0.0157 55. (0.00207) BD*( 1) H 2 - B 8 ( 46.88%) 0.6847* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 0.0081 -0.0080 ( 53.12%) -0.7289* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 0.7067 -0.0061 -0.4080 0.0035 0.2262 0.0155 0.0219 -0.0034 0.0020 -0.0127 0.0157 56. (0.00207) BD*( 1) H 3 - B 8 ( 46.88%) 0.6847* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 -0.0162 -0.0080 ( 53.12%) -0.7289* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 0.0000 0.0000 0.8161 -0.0070 0.2262 0.0155 0.0000 0.0000 -0.0040 0.0253 0.0157 57. (0.00815) BD*( 1) H 4 - N 7 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0048 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0046 0.0000 0.0000 0.0198 -0.0114 -0.0021 58. (0.00815) BD*( 1) H 5 - N 7 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0048 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0046 -0.0098 0.0172 -0.0099 0.0057 -0.0021 59. (0.00815) BD*( 1) H 6 - N 7 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0048 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0046 -0.0098 0.0172 0.0099 -0.0057 0.0021 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.13%) 0.4258* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8030 0.0434 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.87%) -0.9048* B 8 s( 15.52%)p 5.43( 84.22%)d 0.02( 0.26%) 0.0001 0.3934 -0.0205 0.0002 0.0000 0.0000 0.0000 0.0000 0.9173 0.0264 0.0000 0.0000 0.0000 0.0000 0.0507 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 8 75.4 210.0 -- -- -- 106.6 30.0 2.0 2. BD ( 1) H 2 - B 8 75.4 330.0 -- -- -- 106.6 150.0 2.0 3. BD ( 1) H 3 - B 8 75.4 90.0 -- -- -- 106.6 270.0 2.0 4. BD ( 1) H 4 - N 7 111.0 270.0 -- -- -- 67.3 90.0 1.7 5. BD ( 1) H 5 - N 7 111.0 150.0 -- -- -- 67.3 330.0 1.7 6. BD ( 1) H 6 - N 7 111.0 30.0 -- -- -- 67.3 210.0 1.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 8 / 59. BD*( 1) H 6 - N 7 2.15 0.76 0.036 1. BD ( 1) H 1 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 8 / 58. BD*( 1) H 5 - N 7 2.15 0.76 0.036 2. BD ( 1) H 2 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 8 / 57. BD*( 1) H 4 - N 7 2.15 0.76 0.036 3. BD ( 1) H 3 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 7 / 45. RY*( 2) B 8 0.52 1.22 0.023 4. BD ( 1) H 4 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 7. BD ( 1) N 7 - B 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 57. BD*( 1) H 4 - N 7 1.48 1.02 0.035 7. BD ( 1) N 7 - B 8 / 58. BD*( 1) H 5 - N 7 1.48 1.02 0.035 7. BD ( 1) N 7 - B 8 / 59. BD*( 1) H 6 - N 7 1.48 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.105 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.52 14.53 0.078 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.01 6.86 0.074 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 8 1.99084 -0.33970 59(v),60(g) 2. BD ( 1) H 2 - B 8 1.99084 -0.33970 58(v),60(g) 3. BD ( 1) H 3 - B 8 1.99084 -0.33970 57(v),60(g) 4. BD ( 1) H 4 - N 7 1.99646 -0.67493 60(g),45(v) 5. BD ( 1) H 5 - N 7 1.99646 -0.67493 60(g) 6. BD ( 1) H 6 - N 7 1.99646 -0.67493 60(g) 7. BD ( 1) N 7 - B 8 1.99378 -0.59841 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) N 7 1.99973 -14.26068 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58910 60(g) 10. RY*( 1) H 1 0.00014 0.83220 11. RY*( 2) H 1 0.00001 2.76217 12. RY*( 3) H 1 0.00001 2.47490 13. RY*( 4) H 1 0.00001 2.30172 14. RY*( 1) H 2 0.00014 0.83220 15. RY*( 2) H 2 0.00001 2.76217 16. RY*( 3) H 2 0.00001 2.47490 17. RY*( 4) H 2 0.00001 2.30172 18. RY*( 1) H 3 0.00014 0.83220 19. RY*( 2) H 3 0.00001 2.33147 20. RY*( 3) H 3 0.00001 2.90560 21. RY*( 4) H 3 0.00001 2.30171 22. RY*( 1) H 4 0.00119 0.72011 23. RY*( 2) H 4 0.00022 2.29817 24. RY*( 3) H 4 0.00021 2.15108 25. RY*( 4) H 4 0.00001 2.96065 26. RY*( 1) H 5 0.00119 0.72011 27. RY*( 2) H 5 0.00022 2.29817 28. RY*( 3) H 5 0.00021 2.15108 29. RY*( 4) H 5 0.00001 2.96065 30. RY*( 1) H 6 0.00119 0.72011 31. RY*( 2) H 6 0.00022 2.29817 32. RY*( 3) H 6 0.00021 2.15108 33. RY*( 4) H 6 0.00001 2.96065 34. RY*( 1) N 7 0.00047 1.25830 35. RY*( 2) N 7 0.00032 2.28871 36. RY*( 3) N 7 0.00032 2.28871 37. RY*( 4) N 7 0.00003 0.95386 38. RY*( 5) N 7 0.00000 3.82360 39. RY*( 6) N 7 0.00000 2.25349 40. RY*( 7) N 7 0.00000 0.76428 41. RY*( 8) N 7 0.00000 0.76587 42. RY*( 9) N 7 0.00000 2.25189 43. RY*( 10) N 7 0.00000 2.29989 44. RY*( 1) B 8 0.00100 0.54889 45. RY*( 2) B 8 0.00100 0.54889 46. RY*( 3) B 8 0.00067 0.60717 47. RY*( 4) B 8 0.00002 0.82438 48. RY*( 5) B 8 0.00000 3.51474 49. RY*( 6) B 8 0.00000 1.95118 50. RY*( 7) B 8 0.00000 1.63077 51. RY*( 8) B 8 0.00000 1.63811 52. RY*( 9) B 8 0.00000 1.94384 53. RY*( 10) B 8 0.00000 1.83583 54. BD*( 1) H 1 - B 8 0.00207 0.48656 55. BD*( 1) H 2 - B 8 0.00207 0.48656 56. BD*( 1) H 3 - B 8 0.00207 0.48656 57. BD*( 1) H 4 - N 7 0.00815 0.41823 58. BD*( 1) H 5 - N 7 0.00815 0.41823 59. BD*( 1) H 6 - N 7 0.00815 0.41823 60. BD*( 1) N 7 - B 8 0.00526 0.26809 ------------------------------- Total Lewis 17.95488 ( 99.7493%) Valence non-Lewis 0.03590 ( 0.1995%) Rydberg non-Lewis 0.00922 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0757 -0.0463 -0.0111 18.3546 18.5273 44.8329 Low frequencies --- 266.2035 634.6082 640.2843 Diagonal vibrational polarizability: 2.5475587 2.5475108 5.0054252 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 -- 266.1829 634.6082 640.2841 Red. masses -- 1.0078 4.9901 1.0452 Frc consts -- 0.0421 1.1841 0.2525 IR Inten -- 0.0000 13.8562 3.5390 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.32 0.00 0.03 0.02 -0.29 0.11 0.03 0.45 2 1 -0.18 -0.32 0.00 -0.03 0.02 -0.29 0.12 0.06 -0.30 3 1 0.36 0.00 0.00 0.00 -0.03 -0.29 0.15 0.03 -0.14 4 1 0.45 0.00 0.00 0.00 0.00 0.36 0.20 0.06 -0.19 5 1 -0.22 -0.39 0.00 0.00 0.00 0.36 0.18 0.08 -0.39 6 1 -0.22 0.39 0.00 0.00 0.00 0.36 0.17 0.05 0.57 7 7 0.00 0.00 0.00 0.00 0.00 0.36 -0.04 -0.01 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 -0.03 -0.01 0.00 4 5 6 E E E Frequencies -- 640.2863 1070.1041 1070.1076 Red. masses -- 1.0452 1.3352 1.3352 Frc consts -- 0.2525 0.9009 0.9009 IR Inten -- 3.5418 40.5553 40.5519 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.14 -0.09 0.05 0.00 0.62 0.08 -0.15 -0.10 2 1 0.02 -0.13 -0.34 0.09 0.10 -0.40 -0.03 -0.11 -0.49 3 1 0.05 -0.10 0.43 0.16 0.01 -0.22 0.06 -0.04 0.59 4 1 0.07 -0.17 0.56 -0.12 -0.02 0.16 -0.05 0.06 -0.42 5 1 0.04 -0.19 -0.44 -0.09 -0.06 0.28 -0.01 0.10 0.35 6 1 0.07 -0.20 -0.12 -0.07 -0.02 -0.44 -0.05 0.11 0.07 7 7 -0.01 0.04 0.00 0.10 0.04 0.00 0.04 -0.10 0.00 8 5 -0.01 0.03 0.00 -0.13 -0.05 0.00 -0.05 0.13 0.00 7 8 9 A1 E E Frequencies -- 1197.4179 1204.1539 1204.1586 Red. masses -- 1.1456 1.0606 1.0606 Frc consts -- 0.9678 0.9061 0.9061 IR Inten -- 108.6081 3.4684 3.4672 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.09 0.55 -0.39 0.61 -0.07 -0.02 -0.23 -0.27 2 1 -0.15 0.09 0.55 0.35 0.41 -0.20 0.19 0.51 0.20 3 1 0.00 -0.17 0.55 -0.20 -0.13 0.27 0.72 -0.04 0.08 4 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.02 0.00 -0.01 5 1 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 6 1 0.00 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 0.02 7 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 0.00 0.00 -0.11 0.02 -0.07 0.00 -0.07 -0.02 0.00 10 11 12 A1 E E Frequencies -- 1329.1389 1676.2882 1676.2887 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2274 1.7474 1.7474 IR Inten -- 114.0800 27.5689 27.5693 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 3 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 4 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.01 -0.15 0.29 5 1 -0.18 0.11 0.53 0.07 0.38 0.25 0.39 0.53 -0.14 6 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 7 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A1 E E Frequencies -- 2468.6892 2528.3476 2528.3557 Red. masses -- 1.0219 1.1176 1.1176 Frc consts -- 3.6693 4.2092 4.2092 IR Inten -- 67.3928 231.5799 231.5368 Atom AN X Y Z X Y Z X Y Z 1 1 -0.48 -0.28 0.15 0.65 0.38 -0.21 0.19 0.09 -0.06 2 1 0.48 -0.28 0.15 0.48 -0.29 0.15 -0.48 0.26 -0.15 3 1 0.00 0.56 0.15 -0.01 0.19 0.05 0.00 0.76 0.21 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.10 -0.03 0.00 0.03 -0.10 0.00 16 17 18 A1 E E Frequencies -- 3464.3965 3581.5512 3581.5515 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2621 8.2539 8.2539 IR Inten -- 2.5210 28.0747 28.0748 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 5 1 0.47 -0.27 0.18 -0.33 0.18 -0.14 0.57 -0.34 0.25 6 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.24 7 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56866 103.03590 103.03590 X 0.00000 0.86797 -0.49661 Y 0.00000 0.49661 0.86797 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52538 0.84062 0.84062 Rotational constants (GHZ): 73.45705 17.51566 17.51566 Zero-point vibrational energy 183997.1 (Joules/Mol) 43.97636 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.98 913.06 921.22 921.23 1539.64 (Kelvin) 1539.64 1722.82 1732.51 1732.51 1912.33 2411.80 2411.80 3551.89 3637.72 3637.74 4984.49 5153.05 5153.05 Zero-point correction= 0.070081 (Hartree/Particle) Thermal correction to Energy= 0.073918 Thermal correction to Enthalpy= 0.074863 Thermal correction to Gibbs Free Energy= 0.047624 Sum of electronic and zero-point Energies= -83.154610 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.177067 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 11.995 57.329 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.607 6.033 3.085 Vibration 1 0.672 1.735 1.621 Q Log10(Q) Ln(Q) Total Bot 0.124367D-21 -21.905296 -50.438807 Total V=0 0.213580D+11 10.329561 23.784694 Vib (Bot) 0.948542D-32 -32.022943 -73.735552 Vib (Bot) 1 0.727452D+00 -0.138195 -0.318207 Vib (V=0) 0.162897D+01 0.211914 0.487949 Vib (V=0) 1 0.138272D+01 0.140733 0.324049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192710D+04 3.284904 7.563772 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000219367 0.000086099 2 1 0.000189977 0.000109683 0.000086099 3 1 -0.000189977 0.000109683 0.000086099 4 1 -0.000008076 0.000004663 0.000047021 5 1 0.000008076 0.000004663 0.000047021 6 1 0.000000000 -0.000009325 0.000047021 7 7 0.000000000 0.000000000 -0.000027126 8 5 0.000000000 0.000000000 -0.000372232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372232 RMS 0.000114162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00270 0.01765 0.01765 0.04259 0.05839 Eigenvalues --- 0.05840 0.08915 0.08915 0.12373 0.14025 Eigenvalues --- 0.14025 0.19841 0.30472 0.50739 0.50739 Eigenvalues --- 0.61235 0.94819 0.94819 Angle between quadratic step and forces= 31.18 degrees. ClnCor: largest displacement from symmetrization is 8.92D-08 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 2. TrRot= 0.000000 0.000000 -0.000169 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 2.21311 -0.00022 0.00000 -0.00075 -0.00075 2.21236 Z1 -2.34626 0.00009 0.00000 0.00007 -0.00010 -2.34636 X2 -1.91661 0.00019 0.00000 0.00065 0.00065 -1.91596 Y2 -1.10656 0.00011 0.00000 0.00038 0.00038 -1.10618 Z2 -2.34626 0.00009 0.00000 0.00007 -0.00010 -2.34636 X3 1.91661 -0.00019 0.00000 -0.00065 -0.00065 1.91596 Y3 -1.10656 0.00011 0.00000 0.00038 0.00038 -1.10618 Z3 -2.34626 0.00009 0.00000 0.00007 -0.00010 -2.34636 X4 -1.55598 -0.00001 0.00000 0.00014 0.00014 -1.55584 Y4 0.89834 0.00000 0.00000 -0.00008 -0.00008 0.89826 Z4 2.07113 0.00005 0.00000 0.00076 0.00059 2.07172 X5 1.55598 0.00001 0.00000 -0.00014 -0.00014 1.55584 Y5 0.89834 0.00000 0.00000 -0.00008 -0.00008 0.89826 Z5 2.07113 0.00005 0.00000 0.00076 0.00059 2.07172 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -1.79669 -0.00001 0.00000 0.00016 0.00016 -1.79653 Z6 2.07113 0.00005 0.00000 0.00076 0.00059 2.07172 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 1.38139 -0.00003 0.00000 0.00014 -0.00003 1.38135 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -1.76886 -0.00037 0.00000 -0.00127 -0.00144 -1.77031 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.001442 0.001800 YES RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-5.436930D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-021|Freq|RB3LYP|6-31G(d,p)|B1H6N1|YHT17 |21-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty||NH3BH3 optimisation||0,1|H,0.000000002,1.17112974,-1.24158684|H,-1 .0142281065,-0.5855648674,-1.24158684|H,1.0142281045,-0.5855648709,-1. 24158684|H,-0.8233882499,0.4753834302,1.09599619|H,0.8233882515,0.4753 834273,1.09599619|H,-0.0000000016,-0.9507668558,1.09599619|N,0.,0.0000 000006,0.73099811|B,0.,0.0000000006,-0.93604289||Version=EM64W-G09RevD .01|State=1-A1|HF=-83.2246907|RMSD=6.072e-009|RMSF=1.142e-004|ZeroPoin t=0.0700808|Thermal=0.0739184|Dipole=0.,0.,2.1901072|DipoleDeriv=-0.10 46559,-0.0000058,-0.0000014,-0.0000307,-0.4053989,0.0881466,-0.000001, -0.0137947,-0.1963455,-0.3301974,-0.1302472,-0.0763379,-0.1302222,-0.1 798575,-0.0440721,0.0119461,0.0068982,-0.1963455,-0.3301984,0.1302351, 0.0763608,0.1302226,-0.1798442,-0.0440861,-0.0119337,0.0068905,-0.1963 63,0.1801038,0.0137174,0.0322166,0.0137174,0.1959433,-0.0186003,0.0523 063,-0.030199,0.1663698,0.1801057,-0.0137169,-0.0322135,-0.0137173,0.1 959423,-0.0185998,-0.0522969,-0.0301932,0.1663829,0.2038625,-0.0000012 ,0.0000011,-0.0000009,0.1721855,0.0371976,-0.0000004,0.060387,0.166382 9,-0.1988075,0.0000162,-0.0000104,0.0000162,-0.1987888,0.000006,0.0000 177,-0.0000102,-0.6928637,0.3997868,0.0000152,-0.0000426,0.0000152,0.3 998044,0.0000246,-0.0000593,0.0000342,0.7827734|Polar=24.1110781,0.000 3027,24.1114276,-0.000384,0.0002217,22.9421506|PG=C03V [C3(B1N1),3SGV( H2)]|NImag=0||0.03144912,-0.00000019,0.20857517,-0.00000065,-0.0479877 5,0.05031074,0.00203575,-0.00092486,0.00053245,0.16429382,-0.01631653, -0.00791857,-0.00553590,0.07669773,0.07573047,0.00506046,0.00230683,0. 00435133,0.04155829,0.02399444,0.05031074,0.00203595,0.00092438,-0.000 53217,-0.01289416,0.00769620,0.00452798,0.16429382,0.01631640,-0.00791 794,-0.00553584,-0.00769620,0.00701300,0.00322884,-0.07669773,0.075730 47,-0.00506044,0.00230671,0.00435128,-0.00452798,0.00322884,0.00435123 ,-0.04155829,0.02399444,0.05031074,-0.00015903,-0.00034828,-0.00057587 ,-0.00016496,-0.00018336,-0.00057821,0.00144891,-0.00036264,-0.0000233 2,0.31716500,-0.00017994,-0.00047191,0.00033518,-0.00035171,-0.0004659 8,0.00033112,-0.00036259,0.00103006,0.00001340,-0.14894518,0.14517792, -0.00071212,0.00089367,0.00191874,-0.00113000,0.00016988,0.00191874,-0 .00114086,0.00065878,-0.00667879,-0.11116808,0.06418292,0.08768058,-0. 00015903,0.00034821,0.00057592,0.00144891,0.00036264,0.00002332,-0.000 16496,0.00018336,0.00057821,-0.02298907,-0.01738690,-0.01352731,0.3171 6500,0.00017991,-0.00047186,0.00033521,0.00036259,0.00103006,0.0000134 0,0.00035171,-0.00046598,0.00033112,0.01738689,0.01063186,0.00823484,0 .14894518,0.14517792,0.00071206,0.00089366,0.00191863,0.00114086,0.000 65878,-0.00667879,0.00113000,0.00016988,0.00191874,0.01352731,0.008234 84,0.00305507,0.11116808,0.06418292,0.08768058,0.00082074,-0.00000008, 0.00000006,-0.00062234,-0.00008758,-0.00000234,-0.00062234,0.00008759, 0.00000234,0.00222662,0.03194519,-0.01389524,0.00222663,-0.03194519,0. 01389524,0.05918438,-0.00000004,0.00165823,-0.00002690,0.00008072,-0.0 0000855,-0.00066636,-0.00008072,-0.00000855,-0.00066636,-0.00282860,-0 .01458384,0.00759757,0.00282860,-0.01458384,0.00759757,0.,0.40315854,- 0.00000009,-0.00131740,-0.00667879,-0.00041791,-0.00106349,0.00191863, 0.00041791,-0.00106349,0.00191863,-0.00036793,-0.01583242,0.00305507,0 .00036793,-0.01583241,0.00305507,0.,-0.12836584,0.08768058,0.00042492, 0.00000102,-0.00000038,0.00038265,-0.00002415,-0.02207213,0.00038276,0 .00002401,0.02207168,-0.29918571,0.13581598,0.12140399,-0.29918623,-0. 13581603,-0.12140353,-0.06394568,-0.00000014,0.00000005,0.71454000,0.0 0000025,0.00036930,0.02548648,-0.00002338,0.00041157,-0.01274291,0.000 02362,0.00041100,-0.01274287,0.13581598,-0.14235893,-0.07009263,-0.135 81634,-0.14235919,-0.07009241,0.00000017,-0.37759973,0.14018474,0.0000 0041,0.71454047,0.00000050,0.00156054,-0.01413989,-0.00135122,-0.00078 070,-0.01413989,0.00135255,-0.00078118,-0.01413941,0.09684490,-0.05591 343,-0.08604855,-0.09684457,-0.05591333,-0.08604848,0.00000008,0.11182 653,-0.08604848,-0.00000210,0.00000121,0.35776433,-0.03644858,0.000000 44,0.00000025,-0.15447977,-0.06814501,-0.02851761,-0.15447965,0.068145 00,0.02851822,0.00165810,-0.00053453,0.02016989,0.00165835,0.00053468, -0.02016984,0.00073224,0.00000003,-0.00000008,-0.05341214,-0.00000077, -0.00000187,0.39477111,0.00000032,-0.19382306,0.03292945,-0.06814490,- 0.07579187,-0.01646495,0.06814495,-0.07579217,-0.01646515,-0.00053453, 0.00104088,-0.01164509,0.00053472,0.00104095,-0.01164497,-0.00000001,0 .00196706,0.02329008,-0.00000077,-0.05341303,0.00000108,0.,0.39477112, 0.00000042,0.04134386,-0.04203202,-0.03580463,-0.02067229,-0.04203202, 0.03580307,-0.02067116,-0.04203280,0.00234164,-0.00135195,-0.00490072, -0.00234165,-0.00135189,-0.00490039,-0.00000006,0.00270387,-0.00490039 ,0.00000236,-0.00000136,-0.05720024,0.00000046,-0.00000027,0.19799869| |0.,0.00021937,-0.00008610,-0.00018998,-0.00010968,-0.00008610,0.00018 998,-0.00010968,-0.00008610,0.00000808,-0.00000466,-0.00004702,-0.0000 0808,-0.00000466,-0.00004702,0.,0.00000933,-0.00004702,0.,0.,0.0000271 3,0.,0.,0.00037223|||@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET 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 Tue May 21 14:27:14 2019.