Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6652. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\em2216\Year 2\2ndyearlab\BORAZINE_EGM_sym_freq.chk Default route: MaxDisk=10GB --------------------------------------------------- # freq b3lyp/6-31g 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=6,11=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; -------------------------- borazine frequency and mos -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 1.25641 0.72539 0. H 2.29147 1.32298 0. B -1.25641 0.72539 0. H -2.29147 1.32298 0. B 0. -1.45078 0. H 0. -2.64597 0. N 0. 1.40955 0. H 0. 2.41928 0. N -1.2207 -0.70477 0. H -2.09516 -1.20964 0. N 1.2207 -0.70477 0. H 2.09516 -1.20964 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.256409 0.725388 0.000000 2 1 0 2.291474 1.322983 0.000000 3 5 0 -1.256409 0.725388 0.000000 4 1 0 -2.291474 1.322983 0.000000 5 5 0 0.000000 -1.450777 0.000000 6 1 0 0.000000 -2.645967 0.000000 7 7 0 0.000000 1.409547 0.000000 8 1 0 0.000000 2.419278 0.000000 9 7 0 -1.220704 -0.704774 0.000000 10 1 0 -2.095156 -1.209639 0.000000 11 7 0 1.220704 -0.704774 0.000000 12 1 0 2.095156 -1.209639 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195190 0.000000 3 B 2.512818 3.597860 0.000000 4 H 3.597860 4.582948 1.195190 0.000000 5 B 2.512819 3.597860 2.512819 3.597860 0.000000 6 H 3.597860 4.582949 3.597860 4.582949 1.195190 7 N 1.430607 2.293108 1.430607 2.293108 2.860324 8 H 2.108987 2.540220 2.108987 2.540220 3.870055 9 N 2.860324 4.055514 1.430608 2.293109 1.430608 10 H 3.870054 5.065244 2.108987 2.540219 2.108987 11 N 1.430608 2.293109 2.860324 4.055514 1.430608 12 H 2.108987 2.540219 3.870054 5.065244 2.108987 6 7 8 9 10 6 H 0.000000 7 N 4.055514 0.000000 8 H 5.065245 1.009731 0.000000 9 N 2.293109 2.441408 3.354075 0.000000 10 H 2.540220 3.354074 4.190312 1.009730 0.000000 11 N 2.293109 2.441408 3.354075 2.441408 3.354075 12 H 2.540220 3.354074 4.190312 3.354075 4.190312 11 12 11 N 0.000000 12 H 1.009730 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.256409 0.725388 0.000000 2 1 0 2.291474 1.322983 0.000000 3 5 0 -1.256409 0.725388 0.000000 4 1 0 -2.291474 1.322983 0.000000 5 5 0 0.000000 -1.450776 0.000000 6 1 0 0.000000 -2.645966 0.000000 7 7 0 0.000000 1.409547 0.000000 8 1 0 0.000000 2.419278 0.000000 9 7 0 -1.220704 -0.704774 0.000000 10 1 0 -2.095156 -1.209639 0.000000 11 7 0 1.220704 -0.704774 0.000000 12 1 0 2.095156 -1.209639 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2686354 5.2686354 2.6343177 Standard basis: 6-31G (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7460092160 Hartrees. NAtoms= 12 NActive= 12 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= 66 RedAO= T EigKep= 8.99D-03 NBF= 32 4 22 8 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 32 4 22 8 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 (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (A1') (E') (E') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=3370458. 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) = -242.614343327 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 66 NOA= 21 NOB= 21 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=3339947. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 6.30D-15 6.67D-09 XBig12= 4.58D+01 3.45D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.30D-15 6.67D-09 XBig12= 5.61D+00 6.85D-01. 15 vectors produced by pass 2 Test12= 6.30D-15 6.67D-09 XBig12= 2.79D-01 9.62D-02. 15 vectors produced by pass 3 Test12= 6.30D-15 6.67D-09 XBig12= 2.35D-03 1.11D-02. 15 vectors produced by pass 4 Test12= 6.30D-15 6.67D-09 XBig12= 8.89D-06 4.43D-04. 13 vectors produced by pass 5 Test12= 6.30D-15 6.67D-09 XBig12= 1.28D-08 2.34D-05. 5 vectors produced by pass 6 Test12= 6.30D-15 6.67D-09 XBig12= 1.48D-11 8.03D-07. 2 vectors produced by pass 7 Test12= 6.30D-15 6.67D-09 XBig12= 1.25D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 95 with 15 vectors. Isotropic polarizability for W= 0.000000 49.01 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 (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (A1') (E') (E') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.30972 -14.30972 -14.30971 -6.75043 -6.75040 Alpha occ. eigenvalues -- -6.75040 -0.89368 -0.83916 -0.83916 -0.55783 Alpha occ. eigenvalues -- -0.53047 -0.53047 -0.43863 -0.43863 -0.43771 Alpha occ. eigenvalues -- -0.38879 -0.36337 -0.32208 -0.32208 -0.27686 Alpha occ. eigenvalues -- -0.27686 Alpha virt. eigenvalues -- 0.02467 0.02467 0.08861 0.11778 0.11778 Alpha virt. eigenvalues -- 0.12461 0.17159 0.19679 0.19679 0.24688 Alpha virt. eigenvalues -- 0.27297 0.27297 0.29270 0.35016 0.35016 Alpha virt. eigenvalues -- 0.42097 0.46772 0.46772 0.48510 0.48510 Alpha virt. eigenvalues -- 0.52485 0.58420 0.58420 0.66196 0.70661 Alpha virt. eigenvalues -- 0.79287 0.79287 0.81352 0.81352 0.89004 Alpha virt. eigenvalues -- 0.91491 0.93802 0.93802 0.94900 0.94900 Alpha virt. eigenvalues -- 1.00039 1.15707 1.15707 1.17105 1.18969 Alpha virt. eigenvalues -- 1.36633 1.36633 1.48135 1.58770 1.58770 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.30972 -14.30972 -14.30971 -6.75043 -6.75040 1 1 B 1S -0.00003 0.00002 0.00026 0.57437 0.70350 2 2S 0.00073 -0.00042 0.00083 0.02344 0.02786 3 2PX -0.00013 -0.00021 -0.00020 -0.00172 -0.00141 4 2PY 0.00021 0.00038 -0.00011 -0.00099 -0.00058 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00620 0.00358 0.00543 -0.00741 -0.01303 7 3PX 0.00422 -0.00457 -0.00318 -0.00615 0.00425 8 3PY 0.00457 0.00106 -0.00183 -0.00355 0.00298 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00010 -0.00006 -0.00019 -0.00069 -0.00107 11 2S -0.00238 0.00137 0.00106 0.00595 -0.00071 12 3 B 1S 0.00003 0.00002 0.00026 0.57437 -0.70350 13 2S -0.00073 -0.00042 0.00083 0.02344 -0.02786 14 2PX -0.00013 0.00021 0.00020 0.00172 -0.00141 15 2PY -0.00021 0.00038 -0.00011 -0.00099 0.00058 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 3S 0.00620 0.00358 0.00543 -0.00741 0.01303 18 3PX 0.00422 0.00457 0.00318 0.00615 0.00425 19 3PY -0.00457 0.00106 -0.00183 -0.00355 -0.00298 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 4 H 1S -0.00010 -0.00006 -0.00019 -0.00069 0.00107 22 2S 0.00238 0.00137 0.00106 0.00595 0.00071 23 5 B 1S 0.00000 -0.00003 0.00026 0.57437 0.00000 24 2S 0.00000 0.00084 0.00083 0.02344 0.00000 25 2PX -0.00050 0.00000 0.00000 0.00000 -0.00041 26 2PY 0.00000 0.00001 0.00023 0.00198 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 -0.00715 0.00543 -0.00741 0.00000 29 3PX -0.00370 0.00000 0.00000 0.00000 -0.00091 30 3PY 0.00000 -0.00686 0.00367 0.00710 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 6 H 1S 0.00000 0.00011 -0.00019 -0.00069 0.00000 33 2S 0.00000 -0.00274 0.00106 0.00595 0.00000 34 7 N 1S 0.00000 0.81263 0.57463 -0.00014 0.00000 35 2S 0.00000 0.02696 0.01897 0.00107 0.00000 36 2PX 0.00021 0.00000 0.00000 0.00000 -0.00038 37 2PY 0.00000 -0.00015 0.00016 -0.00010 0.00000 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3S 0.00000 -0.02077 -0.01563 -0.00782 0.00000 40 3PX 0.00003 0.00000 0.00000 0.00000 -0.00269 41 3PY 0.00000 0.00282 0.00197 0.00588 0.00000 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8 H 1S 0.00000 -0.00033 -0.00025 -0.00057 0.00000 44 2S 0.00000 0.00120 0.00200 0.00020 0.00000 45 9 N 1S 0.70376 -0.40632 0.57463 -0.00014 0.00019 46 2S 0.02335 -0.01348 0.01897 0.00107 0.00042 47 2PX 0.00017 0.00003 -0.00014 0.00009 -0.00010 48 2PY -0.00003 -0.00020 -0.00008 0.00005 0.00017 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S -0.01799 0.01038 -0.01563 -0.00782 -0.00269 51 3PX -0.00211 0.00124 -0.00171 -0.00509 -0.00002 52 3PY -0.00124 0.00068 -0.00099 -0.00294 0.00154 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 10 H 1S -0.00029 0.00017 -0.00025 -0.00057 0.00029 55 2S 0.00104 -0.00060 0.00200 0.00020 -0.00034 56 11 N 1S -0.70376 -0.40632 0.57463 -0.00014 -0.00019 57 2S -0.02335 -0.01348 0.01897 0.00107 -0.00042 58 2PX 0.00017 -0.00003 0.00014 -0.00009 -0.00010 59 2PY 0.00003 -0.00020 -0.00008 0.00005 -0.00017 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.01799 0.01038 -0.01563 -0.00782 0.00269 62 3PX -0.00211 -0.00124 0.00171 0.00509 -0.00002 63 3PY 0.00124 0.00068 -0.00099 -0.00294 -0.00154 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12 H 1S 0.00029 0.00017 -0.00025 -0.00057 -0.00029 66 2S -0.00104 -0.00060 0.00200 0.00020 0.00034 6 7 8 9 10 (E')--O (A1')--O (E')--O (E')--O (A1')--O Eigenvalues -- -6.75040 -0.89368 -0.83916 -0.83916 -0.55783 1 1 B 1S -0.40617 -0.06949 0.04635 -0.02676 0.03756 2 2S -0.01609 0.10501 -0.07701 0.04446 -0.06436 3 2PX 0.00058 -0.05672 -0.00091 -0.07315 0.09692 4 2PY 0.00074 -0.03274 0.07315 0.08538 0.05596 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00752 0.00475 0.02548 -0.01471 -0.03341 7 3PX -0.00298 0.01569 -0.03420 0.03134 0.01922 8 3PY -0.00081 0.00906 -0.03134 -0.00199 0.01110 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00062 0.01327 -0.01131 0.00653 0.01043 11 2S 0.00041 -0.00040 0.01435 -0.00828 0.00293 12 3 B 1S -0.40617 -0.06949 -0.04635 -0.02676 0.03756 13 2S -0.01609 0.10501 0.07701 0.04446 -0.06436 14 2PX -0.00058 0.05672 -0.00091 0.07315 -0.09692 15 2PY 0.00074 -0.03274 -0.07315 0.08538 0.05596 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 3S 0.00752 0.00475 -0.02548 -0.01471 -0.03341 18 3PX 0.00298 -0.01569 -0.03420 -0.03134 -0.01922 19 3PY -0.00081 0.00906 0.03134 -0.00199 0.01110 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 4 H 1S 0.00062 0.01327 0.01131 0.00653 0.01043 22 2S 0.00041 -0.00040 -0.01435 -0.00828 0.00293 23 5 B 1S 0.81234 -0.06949 0.00000 0.05352 0.03756 24 2S 0.03218 0.10501 0.00000 -0.08893 -0.06436 25 2PX 0.00000 0.00000 -0.12761 0.00000 0.00000 26 2PY 0.00175 0.06549 0.00000 -0.04132 -0.11191 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.01505 0.00475 0.00000 0.02942 -0.03341 29 3PX 0.00000 0.00000 0.02009 0.00000 0.00000 30 3PY -0.00597 -0.01812 0.00000 0.05229 -0.02219 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 6 H 1S -0.00124 0.01327 0.00000 -0.01306 0.01043 33 2S -0.00082 -0.00040 0.00000 0.01657 0.00293 34 7 N 1S 0.00022 -0.11410 0.00000 -0.17062 -0.01461 35 2S 0.00049 0.23186 0.00000 0.35101 0.03238 36 2PX 0.00000 0.00000 -0.01746 0.00000 0.00000 37 2PY 0.00000 -0.01556 0.00000 0.03742 0.26629 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3S -0.00310 0.25020 0.00000 0.39022 0.06316 40 3PX 0.00000 0.00000 -0.02163 0.00000 0.00000 41 3PY -0.00088 -0.01034 0.00000 -0.00128 0.12094 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8 H 1S 0.00034 0.06969 0.00000 0.13368 0.15891 44 2S -0.00039 0.00249 0.00000 0.02706 0.06948 45 9 N 1S -0.00011 -0.11410 -0.14776 0.08531 -0.01461 46 2S -0.00024 0.23186 0.30398 -0.17550 0.03238 47 2PX -0.00017 0.01347 -0.03243 0.00864 -0.23061 48 2PY 0.00029 0.00778 -0.00864 0.02245 -0.13314 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S 0.00155 0.25020 0.33794 -0.19511 0.06316 51 3PX -0.00154 0.00896 -0.00444 -0.00992 -0.10474 52 3PY 0.00180 0.00517 0.00992 0.01590 -0.06047 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 10 H 1S -0.00017 0.06969 0.11577 -0.06684 0.15891 55 2S 0.00019 0.00249 0.02343 -0.01353 0.06948 56 11 N 1S -0.00011 -0.11410 0.14776 0.08531 -0.01461 57 2S -0.00024 0.23186 -0.30398 -0.17550 0.03238 58 2PX 0.00017 -0.01347 -0.03243 -0.00864 0.23061 59 2PY 0.00029 0.00778 0.00864 0.02245 -0.13314 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00155 0.25020 -0.33794 -0.19511 0.06316 62 3PX 0.00154 -0.00896 -0.00444 0.00992 0.10474 63 3PY 0.00180 0.00517 -0.00992 0.01590 -0.06047 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12 H 1S -0.00017 0.06969 -0.11577 -0.06684 0.15891 66 2S 0.00019 0.00249 -0.02343 -0.01353 0.06948 11 12 13 14 15 (E')--O (E')--O (E')--O (E')--O (A2')--O Eigenvalues -- -0.53047 -0.53047 -0.43863 -0.43863 -0.43771 1 1 B 1S 0.07536 -0.13052 -0.00750 -0.01298 0.00000 2 2S -0.13149 0.22774 0.00903 0.01563 0.00000 3 2PX -0.02870 -0.04508 0.14014 0.07145 -0.12311 4 2PY 0.07822 0.02870 -0.09037 0.14014 0.21323 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.04559 0.07896 0.00565 0.00979 0.00000 7 3PX -0.04400 0.07341 0.00722 0.03620 -0.02910 8 3PY -0.02261 0.04400 0.02786 0.00722 0.05040 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.05069 0.08780 0.04362 0.07555 0.00000 11 2S -0.01052 0.01822 0.03648 0.06319 0.00000 12 3 B 1S 0.07536 0.13052 -0.00750 0.01298 0.00000 13 2S -0.13149 -0.22774 0.00903 -0.01563 0.00000 14 2PX 0.02870 -0.04508 -0.14014 0.07145 -0.12311 15 2PY 0.07822 -0.02870 -0.09037 -0.14014 -0.21323 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 3S -0.04559 -0.07896 0.00565 -0.00979 0.00000 18 3PX 0.04400 0.07341 -0.00722 0.03620 -0.02910 19 3PY -0.02261 -0.04400 0.02786 -0.00722 -0.05040 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 4 H 1S -0.05069 -0.08780 0.04362 -0.07555 0.00000 22 2S -0.01052 -0.01822 0.03648 -0.06319 0.00000 23 5 B 1S -0.15071 0.00000 0.01499 0.00000 0.00000 24 2S 0.26298 0.00000 -0.01805 0.00000 0.00000 25 2PX 0.00000 -0.09479 0.00000 -0.17128 0.24622 26 2PY 0.02851 0.00000 0.15236 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.09117 0.00000 -0.01131 0.00000 0.00000 29 3PX 0.00000 -0.00279 0.00000 0.02369 0.05820 30 3PY -0.09882 0.00000 0.04036 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 6 H 1S 0.10138 0.00000 -0.08724 0.00000 0.00000 33 2S 0.02104 0.00000 -0.07296 0.00000 0.00000 34 7 N 1S -0.01031 0.00000 0.04069 0.00000 0.00000 35 2S 0.03053 0.00000 -0.08490 0.00000 0.00000 36 2PX 0.00000 0.31113 0.00000 0.09806 0.31158 37 2PY 0.15158 0.00000 0.38336 0.00000 0.00000 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3S -0.02160 0.00000 -0.15496 0.00000 0.00000 40 3PX 0.00000 0.15938 0.00000 0.07539 0.12172 41 3PY 0.08748 0.00000 0.19896 0.00000 0.00000 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8 H 1S 0.09766 0.00000 0.21149 0.00000 0.00000 44 2S 0.05021 0.00000 0.12847 0.00000 0.00000 45 9 N 1S 0.00515 -0.00893 -0.02035 -0.03524 0.00000 46 2S -0.01526 0.02644 0.04245 0.07352 0.00000 47 2PX 0.20036 -0.03590 0.12354 0.31204 -0.15579 48 2PY -0.19545 -0.20036 0.16939 0.12354 0.26984 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S 0.01080 -0.01871 0.07748 0.13420 0.00000 51 3PX 0.10689 -0.02577 0.05351 0.16806 -0.06086 52 3PY -0.09766 -0.10689 0.10628 0.05351 0.10542 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 10 H 1S -0.04883 0.08457 -0.10574 -0.18315 0.00000 55 2S -0.02511 0.04349 -0.06424 -0.11126 0.00000 56 11 N 1S 0.00515 0.00893 -0.02035 0.03524 0.00000 57 2S -0.01526 -0.02644 0.04245 -0.07352 0.00000 58 2PX -0.20036 -0.03590 -0.12354 0.31204 -0.15579 59 2PY -0.19545 0.20036 0.16939 -0.12354 -0.26984 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.01080 0.01871 0.07748 -0.13420 0.00000 62 3PX -0.10689 -0.02577 -0.05351 0.16806 -0.06086 63 3PY -0.09766 0.10689 0.10628 -0.05351 -0.10542 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12 H 1S -0.04883 -0.08457 -0.10574 0.18315 0.00000 66 2S -0.02511 -0.04349 -0.06424 0.11126 0.00000 16 17 18 19 20 (A1')--O (A2")--O (E')--O (E')--O (E")--O Eigenvalues -- -0.38879 -0.36337 -0.32208 -0.32208 -0.27686 1 1 B 1S -0.07344 0.00000 0.00737 0.01276 0.00000 2 2S 0.12281 0.00000 -0.00760 -0.01317 0.00000 3 2PX 0.15884 0.00000 -0.05876 -0.26409 0.00000 4 2PY 0.09170 0.00000 -0.19624 -0.05876 0.00000 5 2PZ 0.00000 0.16086 0.00000 0.00000 -0.15403 6 3S 0.12130 0.00000 -0.04043 -0.07003 0.00000 7 3PX 0.04253 0.00000 0.00154 -0.01568 0.00000 8 3PY 0.02456 0.00000 -0.01746 0.00154 0.00000 9 3PZ 0.00000 0.07675 0.00000 0.00000 -0.08023 10 2 H 1S 0.18406 0.00000 -0.11936 -0.20673 0.00000 11 2S 0.16924 0.00000 -0.14908 -0.25822 0.00000 12 3 B 1S -0.07344 0.00000 0.00737 -0.01276 0.00000 13 2S 0.12281 0.00000 -0.00760 0.01317 0.00000 14 2PX -0.15884 0.00000 0.05876 -0.26409 0.00000 15 2PY 0.09170 0.00000 -0.19624 0.05876 0.00000 16 2PZ 0.00000 0.16086 0.00000 0.00000 0.15403 17 3S 0.12130 0.00000 -0.04043 0.07003 0.00000 18 3PX -0.04253 0.00000 -0.00154 -0.01568 0.00000 19 3PY 0.02456 0.00000 -0.01746 -0.00154 0.00000 20 3PZ 0.00000 0.07675 0.00000 0.00000 0.08023 21 4 H 1S 0.18406 0.00000 -0.11936 0.20673 0.00000 22 2S 0.16924 0.00000 -0.14908 0.25822 0.00000 23 5 B 1S -0.07344 0.00000 -0.01474 0.00000 0.00000 24 2S 0.12281 0.00000 0.01520 0.00000 0.00000 25 2PX 0.00000 0.00000 0.00000 -0.16232 0.00000 26 2PY -0.18341 0.00000 -0.29802 0.00000 0.00000 27 2PZ 0.00000 0.16086 0.00000 0.00000 0.00000 28 3S 0.12130 0.00000 0.08086 0.00000 0.00000 29 3PX 0.00000 0.00000 0.00000 -0.01834 0.00000 30 3PY -0.04911 0.00000 -0.01480 0.00000 0.00000 31 3PZ 0.00000 0.07675 0.00000 0.00000 0.00000 32 6 H 1S 0.18406 0.00000 0.23871 0.00000 0.00000 33 2S 0.16924 0.00000 0.29816 0.00000 0.00000 34 7 N 1S 0.02516 0.00000 -0.00227 0.00000 0.00000 35 2S -0.05809 0.00000 0.00593 0.00000 0.00000 36 2PX 0.00000 0.00000 0.00000 0.28075 0.00000 37 2PY -0.02538 0.00000 0.08573 0.00000 0.00000 38 2PZ 0.00000 0.27533 0.00000 0.00000 0.00000 39 3S -0.08004 0.00000 0.03215 0.00000 0.00000 40 3PX 0.00000 0.00000 0.00000 0.17100 0.00000 41 3PY -0.03166 0.00000 0.06878 0.00000 0.00000 42 3PZ 0.00000 0.19279 0.00000 0.00000 0.00000 43 8 H 1S -0.04899 0.00000 0.07602 0.00000 0.00000 44 2S -0.01297 0.00000 0.03658 0.00000 0.00000 45 9 N 1S 0.02516 0.00000 0.00113 0.00196 0.00000 46 2S -0.05809 0.00000 -0.00296 -0.00513 0.00000 47 2PX 0.02198 0.00000 -0.08445 0.13449 0.00000 48 2PY 0.01269 0.00000 0.23200 -0.08445 0.00000 49 2PZ 0.00000 0.27533 0.00000 0.00000 0.39665 50 3S -0.08004 0.00000 -0.01607 -0.02784 0.00000 51 3PX 0.02742 0.00000 -0.04426 0.09433 0.00000 52 3PY 0.01583 0.00000 0.14545 -0.04426 0.00000 53 3PZ 0.00000 0.19279 0.00000 0.00000 0.32997 54 10 H 1S -0.04899 0.00000 -0.03801 -0.06584 0.00000 55 2S -0.01297 0.00000 -0.01829 -0.03168 0.00000 56 11 N 1S 0.02516 0.00000 0.00113 -0.00196 0.00000 57 2S -0.05809 0.00000 -0.00296 0.00513 0.00000 58 2PX -0.02198 0.00000 0.08445 0.13449 0.00000 59 2PY 0.01269 0.00000 0.23200 0.08445 0.00000 60 2PZ 0.00000 0.27533 0.00000 0.00000 -0.39665 61 3S -0.08004 0.00000 -0.01607 0.02784 0.00000 62 3PX -0.02742 0.00000 0.04426 0.09433 0.00000 63 3PY 0.01583 0.00000 0.14545 0.04426 0.00000 64 3PZ 0.00000 0.19279 0.00000 0.00000 -0.32997 65 12 H 1S -0.04899 0.00000 -0.03801 0.06584 0.00000 66 2S -0.01297 0.00000 -0.01829 0.03168 0.00000 21 22 23 24 25 (E")--O (E")--V (E")--V (A1')--V (E')--V Eigenvalues -- -0.27686 0.02467 0.02467 0.08861 0.11778 1 1 B 1S 0.00000 0.00000 0.00000 0.00563 0.01831 2 2S 0.00000 0.00000 0.00000 -0.07420 -0.02414 3 2PX 0.00000 0.00000 0.00000 -0.09592 0.07830 4 2PY 0.00000 0.00000 0.00000 -0.05538 0.07604 5 2PZ 0.08893 -0.21368 0.37010 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -0.12005 -0.01843 7 3PX 0.00000 0.00000 0.00000 -0.05639 -0.16214 8 3PY 0.00000 0.00000 0.00000 -0.03256 0.17525 9 3PZ 0.04632 -0.29859 0.51717 0.00000 0.00000 10 2 H 1S 0.00000 0.00000 0.00000 0.00124 0.01268 11 2S 0.00000 0.00000 0.00000 0.21581 0.00294 12 3 B 1S 0.00000 0.00000 0.00000 0.00563 -0.01831 13 2S 0.00000 0.00000 0.00000 -0.07420 0.02414 14 2PX 0.00000 0.00000 0.00000 0.09592 0.07830 15 2PY 0.00000 0.00000 0.00000 -0.05538 -0.07604 16 2PZ 0.08893 -0.21368 -0.37010 0.00000 0.00000 17 3S 0.00000 0.00000 0.00000 -0.12005 0.01843 18 3PX 0.00000 0.00000 0.00000 0.05639 -0.16214 19 3PY 0.00000 0.00000 0.00000 -0.03256 -0.17525 20 3PZ 0.04632 -0.29859 -0.51717 0.00000 0.00000 21 4 H 1S 0.00000 0.00000 0.00000 0.00124 -0.01268 22 2S 0.00000 0.00000 0.00000 0.21581 -0.00294 23 5 B 1S 0.00000 0.00000 0.00000 0.00563 0.00000 24 2S 0.00000 0.00000 0.00000 -0.07420 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 -0.05341 26 2PY 0.00000 0.00000 0.00000 0.11075 0.00000 27 2PZ -0.17786 0.42735 0.00000 0.00000 0.00000 28 3S 0.00000 0.00000 0.00000 -0.12005 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 -0.46568 30 3PY 0.00000 0.00000 0.00000 0.06512 0.00000 31 3PZ -0.09264 0.59717 0.00000 0.00000 0.00000 32 6 H 1S 0.00000 0.00000 0.00000 0.00124 0.00000 33 2S 0.00000 0.00000 0.00000 0.21581 0.00000 34 7 N 1S 0.00000 0.00000 0.00000 0.05553 0.00000 35 2S 0.00000 0.00000 0.00000 -0.10693 0.00000 36 2PX 0.00000 0.00000 0.00000 0.00000 0.02082 37 2PY 0.00000 0.00000 0.00000 -0.11588 0.00000 38 2PZ 0.45801 0.24056 0.00000 0.00000 0.00000 39 3S 0.00000 0.00000 0.00000 -0.65730 0.00000 40 3PX 0.00000 0.00000 0.00000 0.00000 -0.02747 41 3PY 0.00000 0.00000 0.00000 -0.38233 0.00000 42 3PZ 0.38101 0.35088 0.00000 0.00000 0.00000 43 8 H 1S 0.00000 0.00000 0.00000 0.11061 0.00000 44 2S 0.00000 0.00000 0.00000 0.96337 0.00000 45 9 N 1S 0.00000 0.00000 0.00000 0.05553 0.06689 46 2S 0.00000 0.00000 0.00000 -0.10693 -0.09088 47 2PX 0.00000 0.00000 0.00000 0.10036 0.18704 48 2PY 0.00000 0.00000 0.00000 0.05794 0.09597 49 2PZ -0.22901 -0.12028 0.20833 0.00000 0.00000 50 3S 0.00000 0.00000 0.00000 -0.65730 -1.11866 51 3PX 0.00000 0.00000 0.00000 0.33111 0.44637 52 3PY 0.00000 0.00000 0.00000 0.19116 0.27357 53 3PZ -0.19051 -0.17544 0.30387 0.00000 0.00000 54 10 H 1S 0.00000 0.00000 0.00000 0.11061 0.05979 55 2S 0.00000 0.00000 0.00000 0.96337 1.12274 56 11 N 1S 0.00000 0.00000 0.00000 0.05553 -0.06689 57 2S 0.00000 0.00000 0.00000 -0.10693 0.09088 58 2PX 0.00000 0.00000 0.00000 -0.10036 0.18704 59 2PY 0.00000 0.00000 0.00000 0.05794 -0.09597 60 2PZ -0.22901 -0.12028 -0.20833 0.00000 0.00000 61 3S 0.00000 0.00000 0.00000 -0.65730 1.11866 62 3PX 0.00000 0.00000 0.00000 -0.33111 0.44637 63 3PY 0.00000 0.00000 0.00000 0.19116 -0.27357 64 3PZ -0.19051 -0.17544 -0.30387 0.00000 0.00000 65 12 H 1S 0.00000 0.00000 0.00000 0.11061 -0.05979 66 2S 0.00000 0.00000 0.00000 0.96337 -1.12274 26 27 28 29 30 (E')--V (A2")--V (A1')--V (E')--V (E')--V Eigenvalues -- 0.11778 0.12461 0.17159 0.19679 0.19679 1 1 B 1S -0.01057 0.00000 -0.07908 0.04627 -0.08014 2 2S 0.01394 0.00000 -0.01180 -0.06224 0.10779 3 2PX -0.07604 0.00000 0.07934 -0.01004 0.20308 4 2PY 0.00951 0.00000 0.04581 -0.19149 0.01004 5 2PZ 0.00000 0.21069 0.00000 0.00000 0.00000 6 3S 0.01064 0.00000 1.57804 -0.72608 1.25761 7 3PX -0.17525 0.00000 -0.02397 0.24271 0.50218 8 3PY 0.36450 0.00000 -0.01384 -0.78243 -0.24271 9 3PZ 0.00000 0.53587 0.00000 0.00000 0.00000 10 2 H 1S -0.00732 0.00000 -0.07871 0.03160 -0.05473 11 2S -0.00170 0.00000 -0.87562 0.63084 -1.09264 12 3 B 1S -0.01057 0.00000 -0.07908 0.04627 0.08014 13 2S 0.01394 0.00000 -0.01180 -0.06224 -0.10779 14 2PX 0.07604 0.00000 -0.07934 0.01004 0.20308 15 2PY 0.00951 0.00000 0.04581 -0.19149 -0.01004 16 2PZ 0.00000 0.21069 0.00000 0.00000 0.00000 17 3S 0.01064 0.00000 1.57804 -0.72608 -1.25761 18 3PX 0.17525 0.00000 0.02397 -0.24271 0.50218 19 3PY 0.36450 0.00000 -0.01384 -0.78243 0.24271 20 3PZ 0.00000 0.53587 0.00000 0.00000 0.00000 21 4 H 1S -0.00732 0.00000 -0.07871 0.03160 0.05473 22 2S -0.00170 0.00000 -0.87562 0.63084 1.09264 23 5 B 1S 0.02114 0.00000 -0.07908 -0.09254 0.00000 24 2S -0.02788 0.00000 -0.01180 0.12447 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.18569 26 2PY -0.12220 0.00000 -0.09161 -0.20888 0.00000 27 2PZ 0.00000 0.21069 0.00000 0.00000 0.00000 28 3S -0.02128 0.00000 1.57804 1.45216 0.00000 29 3PX 0.00000 0.00000 0.00000 0.00000 0.92256 30 3PY 0.06096 0.00000 0.02768 -0.36205 0.00000 31 3PZ 0.00000 0.53587 0.00000 0.00000 0.00000 32 6 H 1S 0.01465 0.00000 -0.07871 -0.06320 0.00000 33 2S 0.00340 0.00000 -0.87562 -1.26168 0.00000 34 7 N 1S 0.07724 0.00000 0.05758 -0.05287 0.00000 35 2S -0.10494 0.00000 -0.07638 0.06940 0.00000 36 2PX 0.00000 0.00000 0.00000 0.00000 -0.02375 37 2PY -0.24244 0.00000 0.03254 -0.13889 0.00000 38 2PZ 0.00000 -0.28058 0.00000 0.00000 0.00000 39 3S -1.29172 0.00000 -0.95494 0.94556 0.00000 40 3PX 0.00000 0.00000 0.00000 0.00000 -0.06684 41 3PY -0.60432 0.00000 0.33369 -0.39466 0.00000 42 3PZ 0.00000 -0.43973 0.00000 0.00000 0.00000 43 8 H 1S 0.06903 0.00000 -0.02344 0.09900 0.00000 44 2S 1.29643 0.00000 -0.05729 0.63530 0.00000 45 9 N 1S -0.03862 0.00000 0.05758 0.02643 -0.04578 46 2S 0.05247 0.00000 -0.07638 -0.03470 0.06010 47 2PX -0.09597 0.00000 -0.02818 -0.07042 0.09823 48 2PY -0.07622 0.00000 -0.01627 -0.01691 0.07042 49 2PZ 0.00000 -0.28058 0.00000 0.00000 0.00000 50 3S 0.64586 0.00000 -0.95494 -0.47278 0.81888 51 3PX -0.27357 0.00000 -0.28898 -0.19983 0.27928 52 3PY -0.13048 0.00000 -0.16684 -0.04854 0.19983 53 3PZ 0.00000 -0.43973 0.00000 0.00000 0.00000 54 10 H 1S -0.03452 0.00000 -0.02344 -0.04950 0.08574 55 2S -0.64821 0.00000 -0.05729 -0.31765 0.55019 56 11 N 1S -0.03862 0.00000 0.05758 0.02643 0.04578 57 2S 0.05247 0.00000 -0.07638 -0.03470 -0.06010 58 2PX 0.09597 0.00000 0.02818 0.07042 0.09823 59 2PY -0.07622 0.00000 -0.01627 -0.01691 -0.07042 60 2PZ 0.00000 -0.28058 0.00000 0.00000 0.00000 61 3S 0.64586 0.00000 -0.95494 -0.47278 -0.81888 62 3PX 0.27357 0.00000 0.28898 0.19983 0.27928 63 3PY -0.13048 0.00000 -0.16684 -0.04854 -0.19983 64 3PZ 0.00000 -0.43973 0.00000 0.00000 0.00000 65 12 H 1S -0.03452 0.00000 -0.02344 -0.04950 -0.08574 66 2S -0.64821 0.00000 -0.05729 -0.31765 -0.55019 31 32 33 34 35 (A2')--V (E')--V (E')--V (A1')--V (E')--V Eigenvalues -- 0.24688 0.27297 0.27297 0.29270 0.35016 1 1 B 1S 0.00000 0.02497 -0.04325 0.03557 0.04976 2 2S 0.00000 0.01614 -0.02795 -0.29423 -0.01380 3 2PX 0.01939 -0.15905 0.16097 -0.15064 0.07203 4 2PY -0.03358 0.02269 0.15905 -0.08697 0.28593 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.83001 1.43762 0.47020 -1.25940 7 3PX -0.82011 -0.93963 0.22364 -1.12596 0.87460 8 3PY 1.42046 0.86135 0.93963 -0.65007 0.96590 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 0.01407 -0.02437 0.00974 -0.00314 11 2S 0.00000 0.75115 -1.30103 1.09960 -0.62545 12 3 B 1S 0.00000 0.02497 0.04325 0.03557 0.04976 13 2S 0.00000 0.01614 0.02795 -0.29423 -0.01380 14 2PX 0.01939 0.15905 0.16097 0.15064 -0.07203 15 2PY 0.03358 0.02269 -0.15905 -0.08697 0.28593 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 3S 0.00000 -0.83001 -1.43762 0.47020 -1.25940 18 3PX -0.82011 0.93963 0.22364 1.12596 -0.87460 19 3PY -1.42046 0.86135 -0.93963 -0.65007 0.96590 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 4 H 1S 0.00000 0.01407 0.02437 0.00974 -0.00314 22 2S 0.00000 0.75115 1.30103 1.09960 -0.62545 23 5 B 1S 0.00000 -0.04994 0.00000 0.03557 -0.09951 24 2S 0.00000 -0.03227 0.00000 -0.29423 0.02760 25 2PX -0.03877 0.00000 -0.11452 0.00000 0.00000 26 2PY 0.00000 -0.25280 0.00000 0.17394 0.41069 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 1.66002 0.00000 0.47020 2.51880 29 3PX 1.64021 0.00000 -1.40384 0.00000 0.00000 30 3PY 0.00000 -0.76613 0.00000 1.30015 2.48075 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 6 H 1S 0.00000 -0.02814 0.00000 0.00974 0.00629 33 2S 0.00000 -1.50230 0.00000 1.09960 1.25091 34 7 N 1S 0.00000 0.02247 0.00000 0.02902 -0.03530 35 2S 0.00000 0.01324 0.00000 0.00499 0.04416 36 2PX -0.15893 0.00000 -0.22478 0.00000 0.00000 37 2PY 0.00000 0.13290 0.00000 0.12692 -0.12903 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3S 0.00000 -0.79175 0.00000 -0.93534 0.82422 40 3PX -0.78032 0.00000 -0.68949 0.00000 0.00000 41 3PY 0.00000 0.42347 0.00000 0.88368 -0.63872 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8 H 1S 0.00000 -0.08400 0.00000 0.03114 -0.08569 44 2S 0.00000 -0.78639 0.00000 -0.59348 0.29972 45 9 N 1S 0.00000 -0.01124 0.01946 0.02902 0.01765 46 2S 0.00000 -0.00662 0.01147 0.00499 -0.02208 47 2PX 0.07947 -0.03979 -0.15587 -0.10992 -0.16022 48 2PY -0.13764 0.20181 0.03979 -0.06346 0.14847 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S 0.00000 0.39588 -0.68568 -0.93534 -0.41211 51 3PX 0.39016 -0.11519 -0.48997 -0.76529 -0.82366 52 3PY -0.67577 0.62298 0.11519 -0.44184 0.78790 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 10 H 1S 0.00000 0.04200 -0.07274 0.03114 0.04285 55 2S 0.00000 0.39319 -0.68103 -0.59348 -0.14986 56 11 N 1S 0.00000 -0.01124 -0.01946 0.02902 0.01765 57 2S 0.00000 -0.00662 -0.01147 0.00499 -0.02208 58 2PX 0.07947 0.03979 -0.15587 0.10992 0.16022 59 2PY 0.13764 0.20181 -0.03979 -0.06346 0.14847 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 0.39588 0.68568 -0.93534 -0.41211 62 3PX 0.39016 0.11519 -0.48997 0.76529 0.82366 63 3PY 0.67577 0.62298 -0.11519 -0.44184 0.78790 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12 H 1S 0.00000 0.04200 0.07274 0.03114 0.04285 66 2S 0.00000 0.39319 0.68103 -0.59348 -0.14986 36 37 38 39 40 (E')--V (A2")--V (E')--V (E')--V (E")--V Eigenvalues -- 0.35016 0.42097 0.46772 0.46772 0.48510 1 1 B 1S -0.08618 0.00000 0.00212 0.00368 0.00000 2 2S 0.02391 0.00000 -0.43869 -0.75984 0.00000 3 2PX -0.36910 0.00000 -0.32184 -0.36725 0.00000 4 2PY -0.07203 0.00000 0.00438 -0.32184 0.00000 5 2PZ 0.00000 0.68121 0.00000 0.00000 0.47921 6 3S 2.18134 0.00000 0.69563 1.20486 0.00000 7 3PX -1.97580 0.00000 0.84045 1.37590 0.00000 8 3PY -0.87460 0.00000 0.40543 0.84045 0.00000 9 3PZ 0.00000 -0.59063 0.00000 0.00000 -0.57767 10 2 H 1S 0.00544 0.00000 -0.16075 -0.27843 0.00000 11 2S 1.08332 0.00000 -0.53666 -0.92953 0.00000 12 3 B 1S 0.08618 0.00000 0.00212 -0.00368 0.00000 13 2S -0.02391 0.00000 -0.43869 0.75984 0.00000 14 2PX -0.36910 0.00000 0.32184 -0.36725 0.00000 15 2PY 0.07203 0.00000 0.00438 0.32184 0.00000 16 2PZ 0.00000 0.68121 0.00000 0.00000 0.47921 17 3S -2.18134 0.00000 0.69563 -1.20486 0.00000 18 3PX -1.97580 0.00000 -0.84045 1.37590 0.00000 19 3PY 0.87460 0.00000 0.40543 -0.84045 0.00000 20 3PZ 0.00000 -0.59063 0.00000 0.00000 -0.57767 21 4 H 1S -0.00544 0.00000 -0.16075 0.27843 0.00000 22 2S -1.08332 0.00000 -0.53666 0.92953 0.00000 23 5 B 1S 0.00000 0.00000 -0.00425 0.00000 0.00000 24 2S 0.00000 0.00000 0.87739 0.00000 0.00000 25 2PX -0.24434 0.00000 0.00000 0.19019 0.00000 26 2PY 0.00000 0.00000 -0.55307 0.00000 0.00000 27 2PZ 0.00000 0.68121 0.00000 0.00000 -0.95841 28 3S 0.00000 0.00000 -1.39125 0.00000 0.00000 29 3PX -0.46095 0.00000 0.00000 -0.07980 0.00000 30 3PY 0.00000 0.00000 1.86113 0.00000 0.00000 31 3PZ 0.00000 -0.59063 0.00000 0.00000 1.15534 32 6 H 1S 0.00000 0.00000 0.32150 0.00000 0.00000 33 2S 0.00000 0.00000 1.07333 0.00000 0.00000 34 7 N 1S 0.00000 0.00000 0.00849 0.00000 0.00000 35 2S 0.00000 0.00000 -0.08100 0.00000 0.00000 36 2PX -0.24098 0.00000 0.00000 -0.04933 0.00000 37 2PY 0.00000 0.00000 0.08882 0.00000 0.00000 38 2PZ 0.00000 -0.01728 0.00000 0.00000 0.04398 39 3S 0.00000 0.00000 0.26255 0.00000 0.00000 40 3PX -1.26344 0.00000 0.00000 -0.05740 0.00000 41 3PY 0.00000 0.00000 -0.01800 0.00000 0.00000 42 3PZ 0.00000 0.10635 0.00000 0.00000 0.09682 43 8 H 1S 0.00000 0.00000 -0.08163 0.00000 0.00000 44 2S 0.00000 0.00000 -0.19269 0.00000 0.00000 45 9 N 1S -0.03057 0.00000 -0.00425 -0.00736 0.00000 46 2S 0.03824 0.00000 0.04050 0.07015 0.00000 47 2PX 0.03653 0.00000 0.05982 0.05428 0.00000 48 2PY 0.16022 0.00000 -0.01479 0.05982 0.00000 49 2PZ 0.00000 -0.01728 0.00000 0.00000 -0.02199 50 3S 0.71379 0.00000 -0.13127 -0.22737 0.00000 51 3PX 0.16318 0.00000 0.01706 -0.02785 0.00000 52 3PY 0.82366 0.00000 -0.04755 0.01706 0.00000 53 3PZ 0.00000 0.10635 0.00000 0.00000 -0.04841 54 10 H 1S -0.07421 0.00000 0.04081 0.07069 0.00000 55 2S 0.25957 0.00000 0.09635 0.16688 0.00000 56 11 N 1S 0.03057 0.00000 -0.00425 0.00736 0.00000 57 2S -0.03824 0.00000 0.04050 -0.07015 0.00000 58 2PX 0.03653 0.00000 -0.05982 0.05428 0.00000 59 2PY -0.16022 0.00000 -0.01479 -0.05982 0.00000 60 2PZ 0.00000 -0.01728 0.00000 0.00000 -0.02199 61 3S -0.71379 0.00000 -0.13127 0.22737 0.00000 62 3PX 0.16318 0.00000 -0.01706 -0.02785 0.00000 63 3PY -0.82366 0.00000 -0.04755 -0.01706 0.00000 64 3PZ 0.00000 0.10635 0.00000 0.00000 -0.04841 65 12 H 1S 0.07421 0.00000 0.04081 -0.07069 0.00000 66 2S -0.25957 0.00000 0.09635 -0.16688 0.00000 41 42 43 44 45 (E")--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.48510 0.52485 0.58420 0.58420 0.66196 1 1 B 1S 0.00000 -0.00326 0.01415 0.02451 -0.08187 2 2S 0.00000 -0.61268 -0.39111 -0.67742 0.59231 3 2PX 0.00000 -0.31696 0.54508 -0.04291 -0.39592 4 2PY 0.00000 -0.18299 -0.67231 0.54508 -0.22858 5 2PZ -0.83001 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.10311 0.32700 0.56638 -0.34588 7 3PX 0.00000 0.77599 -0.34315 0.40196 0.38870 8 3PY 0.00000 0.44802 0.79820 -0.34315 0.22442 9 3PZ 1.00056 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.26553 -0.00039 -0.00068 -0.14844 11 2S 0.00000 -0.48043 -0.16839 -0.29167 0.02315 12 3 B 1S 0.00000 -0.00326 0.01415 -0.02451 -0.08187 13 2S 0.00000 -0.61268 -0.39111 0.67742 0.59231 14 2PX 0.00000 0.31696 -0.54508 -0.04291 0.39592 15 2PY 0.00000 -0.18299 -0.67231 -0.54508 -0.22858 16 2PZ 0.83001 0.00000 0.00000 0.00000 0.00000 17 3S 0.00000 1.10311 0.32700 -0.56638 -0.34588 18 3PX 0.00000 -0.77599 0.34315 0.40196 -0.38870 19 3PY 0.00000 0.44802 0.79820 0.34315 0.22442 20 3PZ -1.00056 0.00000 0.00000 0.00000 0.00000 21 4 H 1S 0.00000 -0.26553 -0.00039 0.00068 -0.14844 22 2S 0.00000 -0.48043 -0.16839 0.29167 0.02315 23 5 B 1S 0.00000 -0.00326 -0.02830 0.00000 -0.08187 24 2S 0.00000 -0.61268 0.78222 0.00000 0.59231 25 2PX 0.00000 0.00000 0.00000 -0.98701 0.00000 26 2PY 0.00000 0.36599 0.27179 0.00000 0.45717 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 1.10311 -0.65400 0.00000 -0.34588 29 3PX 0.00000 0.00000 0.00000 0.99632 0.00000 30 3PY 0.00000 -0.89603 0.20385 0.00000 -0.44883 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 6 H 1S 0.00000 -0.26553 0.00078 0.00000 -0.14844 33 2S 0.00000 -0.48043 0.33679 0.00000 0.02315 34 7 N 1S 0.00000 -0.01898 -0.06490 0.00000 0.05023 35 2S 0.00000 0.05077 0.19405 0.00000 -0.25506 36 2PX 0.00000 0.00000 0.00000 -0.03036 0.00000 37 2PY 0.00000 -0.04565 -0.11558 0.00000 0.33405 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3S 0.00000 0.16189 -0.09332 0.00000 0.22378 40 3PX 0.00000 0.00000 0.00000 0.04764 0.00000 41 3PY 0.00000 -0.01274 -0.30898 0.00000 -0.25247 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8 H 1S 0.00000 -0.22290 -0.15194 0.00000 0.19904 44 2S 0.00000 -0.13583 -0.22812 0.00000 -0.10794 45 9 N 1S 0.00000 -0.01898 0.03245 0.05621 0.05023 46 2S 0.00000 0.05077 -0.09702 -0.16805 -0.25506 47 2PX 0.00000 0.03953 -0.03690 -0.09427 -0.28929 48 2PY 0.00000 0.02283 -0.05167 -0.03690 -0.16702 49 2PZ 0.03808 0.00000 0.00000 0.00000 0.00000 50 3S 0.00000 0.16189 0.04666 0.08082 0.22378 51 3PX 0.00000 0.01103 -0.15442 -0.21982 0.21864 52 3PY 0.00000 0.00637 -0.04152 -0.15442 0.12623 53 3PZ 0.08385 0.00000 0.00000 0.00000 0.00000 54 10 H 1S 0.00000 -0.22290 0.07597 0.13158 0.19904 55 2S 0.00000 -0.13583 0.11406 0.19756 -0.10794 56 11 N 1S 0.00000 -0.01898 0.03245 -0.05621 0.05023 57 2S 0.00000 0.05077 -0.09702 0.16805 -0.25506 58 2PX 0.00000 -0.03953 0.03690 -0.09427 0.28929 59 2PY 0.00000 0.02283 -0.05167 0.03690 -0.16702 60 2PZ -0.03808 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 0.16189 0.04666 -0.08082 0.22378 62 3PX 0.00000 -0.01103 0.15442 -0.21982 -0.21864 63 3PY 0.00000 0.00637 -0.04152 0.15442 0.12623 64 3PZ -0.08385 0.00000 0.00000 0.00000 0.00000 65 12 H 1S 0.00000 -0.22290 0.07597 -0.13158 0.19904 66 2S 0.00000 -0.13583 0.11406 -0.19756 -0.10794 46 47 48 49 50 (A2')--V (E")--V (E")--V (E')--V (E')--V Eigenvalues -- 0.70661 0.79287 0.79287 0.81352 0.81352 1 1 B 1S 0.00000 0.00000 0.00000 0.00298 0.00516 2 2S 0.00000 0.00000 0.00000 0.66761 1.15634 3 2PX -0.41727 0.00000 0.00000 -0.02733 -0.50301 4 2PY 0.72274 0.00000 0.00000 -0.47146 -0.02733 5 2PZ 0.00000 0.02334 -0.04043 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -1.38687 -2.40212 7 3PX 0.07306 0.00000 0.00000 1.27060 3.00182 8 3PY -0.12654 0.00000 0.00000 1.53465 1.27060 9 3PZ 0.00000 -0.20636 0.35742 0.00000 0.00000 10 2 H 1S 0.00000 0.00000 0.00000 -0.00999 -0.01730 11 2S 0.00000 0.00000 0.00000 -0.88588 -1.53438 12 3 B 1S 0.00000 0.00000 0.00000 0.00298 -0.00516 13 2S 0.00000 0.00000 0.00000 0.66761 -1.15634 14 2PX -0.41727 0.00000 0.00000 0.02733 -0.50301 15 2PY -0.72274 0.00000 0.00000 -0.47146 0.02733 16 2PZ 0.00000 0.02334 0.04043 0.00000 0.00000 17 3S 0.00000 0.00000 0.00000 -1.38687 2.40212 18 3PX 0.07306 0.00000 0.00000 -1.27060 3.00182 19 3PY 0.12654 0.00000 0.00000 1.53465 -1.27060 20 3PZ 0.00000 -0.20636 -0.35742 0.00000 0.00000 21 4 H 1S 0.00000 0.00000 0.00000 -0.00999 0.01730 22 2S 0.00000 0.00000 0.00000 -0.88588 1.53438 23 5 B 1S 0.00000 0.00000 0.00000 -0.00596 0.00000 24 2S 0.00000 0.00000 0.00000 -1.33523 0.00000 25 2PX 0.83454 0.00000 0.00000 0.00000 -0.45568 26 2PY 0.00000 0.00000 0.00000 -0.51879 0.00000 27 2PZ 0.00000 -0.04669 0.00000 0.00000 0.00000 28 3S 0.00000 0.00000 0.00000 2.77373 0.00000 29 3PX -0.14612 0.00000 0.00000 0.00000 0.80107 30 3PY 0.00000 0.00000 0.00000 3.73540 0.00000 31 3PZ 0.00000 0.41271 0.00000 0.00000 0.00000 32 6 H 1S 0.00000 0.00000 0.00000 0.01997 0.00000 33 2S 0.00000 0.00000 0.00000 1.77175 0.00000 34 7 N 1S 0.00000 0.00000 0.00000 -0.02974 0.00000 35 2S 0.00000 0.00000 0.00000 0.19130 0.00000 36 2PX -0.37386 0.00000 0.00000 0.00000 -0.44874 37 2PY 0.00000 0.00000 0.00000 0.28068 0.00000 38 2PZ 0.00000 -0.82998 0.00000 0.00000 0.00000 39 3S 0.00000 0.00000 0.00000 0.72274 0.00000 40 3PX -0.43515 0.00000 0.00000 0.00000 0.55083 41 3PY 0.00000 0.00000 0.00000 -0.95792 0.00000 42 3PZ 0.00000 1.07090 0.00000 0.00000 0.00000 43 8 H 1S 0.00000 0.00000 0.00000 -0.10890 0.00000 44 2S 0.00000 0.00000 0.00000 0.24814 0.00000 45 9 N 1S 0.00000 0.00000 0.00000 0.01487 0.02576 46 2S 0.00000 0.00000 0.00000 -0.09565 -0.16567 47 2PX 0.18693 0.00000 0.00000 0.31585 0.09833 48 2PY -0.32377 0.00000 0.00000 -0.26638 0.31585 49 2PZ 0.00000 0.41499 -0.71879 0.00000 0.00000 50 3S 0.00000 0.00000 0.00000 -0.36137 -0.62591 51 3PX 0.21758 0.00000 0.00000 -0.65331 -0.58073 52 3PY -0.37686 0.00000 0.00000 0.17364 -0.65331 53 3PZ 0.00000 -0.53545 0.92742 0.00000 0.00000 54 10 H 1S 0.00000 0.00000 0.00000 0.05445 0.09431 55 2S 0.00000 0.00000 0.00000 -0.12407 -0.21489 56 11 N 1S 0.00000 0.00000 0.00000 0.01487 -0.02576 57 2S 0.00000 0.00000 0.00000 -0.09565 0.16567 58 2PX 0.18693 0.00000 0.00000 -0.31585 0.09833 59 2PY 0.32377 0.00000 0.00000 -0.26638 -0.31585 60 2PZ 0.00000 0.41499 0.71879 0.00000 0.00000 61 3S 0.00000 0.00000 0.00000 -0.36137 0.62591 62 3PX 0.21758 0.00000 0.00000 0.65331 -0.58073 63 3PY 0.37686 0.00000 0.00000 0.17364 0.65331 64 3PZ 0.00000 -0.53545 -0.92742 0.00000 0.00000 65 12 H 1S 0.00000 0.00000 0.00000 0.05445 -0.09431 66 2S 0.00000 0.00000 0.00000 -0.12407 0.21489 51 52 53 54 55 (A2")--V (A1')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.89004 0.91491 0.93802 0.93802 0.94900 1 1 B 1S 0.00000 0.01539 0.04806 -0.08325 -0.00015 2 2S 0.00000 0.32513 0.04188 -0.07254 -0.15475 3 2PX 0.00000 -0.16705 -0.20654 0.50710 -0.03945 4 2PY 0.00000 -0.09645 -0.26861 0.20654 0.18976 5 2PZ -0.04216 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.22225 0.84368 -1.46130 0.48736 7 3PX 0.00000 -0.55022 1.22009 -2.07038 -0.09235 8 3PY 0.00000 -0.31767 0.66155 -1.22009 -0.89220 9 3PZ -0.58262 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.09367 0.39618 -0.68620 0.07871 11 2S 0.00000 0.50872 -1.45910 2.52724 0.15300 12 3 B 1S 0.00000 0.01539 0.04806 0.08325 -0.00015 13 2S 0.00000 0.32513 0.04188 0.07254 -0.15475 14 2PX 0.00000 0.16705 0.20654 0.50710 0.03945 15 2PY 0.00000 -0.09645 -0.26861 -0.20654 0.18976 16 2PZ -0.04216 0.00000 0.00000 0.00000 0.00000 17 3S 0.00000 0.22225 0.84368 1.46130 0.48736 18 3PX 0.00000 0.55022 -1.22009 -2.07038 0.09235 19 3PY 0.00000 -0.31767 0.66155 1.22009 -0.89220 20 3PZ -0.58262 0.00000 0.00000 0.00000 0.00000 21 4 H 1S 0.00000 -0.09367 0.39618 0.68620 0.07871 22 2S 0.00000 0.50872 -1.45910 -2.52724 0.15300 23 5 B 1S 0.00000 0.01539 -0.09613 0.00000 0.00030 24 2S 0.00000 0.32513 -0.08376 0.00000 0.30951 25 2PX 0.00000 0.00000 0.00000 0.14936 0.00000 26 2PY 0.00000 0.19289 -0.62634 0.00000 0.12143 27 2PZ -0.04216 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 0.22225 -1.68736 0.00000 -0.97472 29 3PX 0.00000 0.00000 0.00000 0.04287 0.00000 30 3PY 0.00000 0.63534 2.77480 0.00000 -1.05215 31 3PZ -0.58262 0.00000 0.00000 0.00000 0.00000 32 6 H 1S 0.00000 -0.09367 -0.79236 0.00000 -0.15743 33 2S 0.00000 0.50872 2.91821 0.00000 -0.30600 34 7 N 1S 0.00000 0.02898 -0.00283 0.00000 -0.03053 35 2S 0.00000 -0.10661 0.12463 0.00000 0.32450 36 2PX 0.00000 0.00000 0.00000 -0.42235 0.00000 37 2PY 0.00000 -0.55196 -0.05043 0.00000 0.64517 38 2PZ -0.58800 0.00000 0.00000 0.00000 0.00000 39 3S 0.00000 -0.26253 0.19739 0.00000 -0.63487 40 3PX 0.00000 0.00000 0.00000 1.18311 0.00000 41 3PY 0.00000 1.13903 -0.28748 0.00000 -0.73061 42 3PZ 1.03387 0.00000 0.00000 0.00000 0.00000 43 8 H 1S 0.00000 0.39050 0.25974 0.00000 -0.76051 44 2S 0.00000 -0.93467 -0.17763 0.00000 1.55830 45 9 N 1S 0.00000 0.02898 0.00142 -0.00245 0.01527 46 2S 0.00000 -0.10661 -0.06231 0.10793 -0.16225 47 2PX 0.00000 0.47801 -0.20472 -0.06776 0.18760 48 2PY 0.00000 0.27598 0.30415 0.20472 0.32023 49 2PZ -0.58800 0.00000 0.00000 0.00000 0.00000 50 3S 0.00000 -0.26253 -0.09869 0.17094 0.31743 51 3PX 0.00000 -0.98643 0.38782 0.51139 -0.08615 52 3PY 0.00000 -0.56952 -0.95921 -0.38782 -0.58140 53 3PZ 1.03387 0.00000 0.00000 0.00000 0.00000 54 10 H 1S 0.00000 0.39050 -0.12987 0.22494 0.38025 55 2S 0.00000 -0.93467 0.08882 -0.15383 -0.77915 56 11 N 1S 0.00000 0.02898 0.00142 0.00245 0.01527 57 2S 0.00000 -0.10661 -0.06231 -0.10793 -0.16225 58 2PX 0.00000 -0.47801 0.20472 -0.06776 -0.18760 59 2PY 0.00000 0.27598 0.30415 -0.20472 0.32023 60 2PZ -0.58800 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 -0.26253 -0.09869 -0.17094 0.31743 62 3PX 0.00000 0.98643 -0.38782 0.51139 0.08615 63 3PY 0.00000 -0.56952 -0.95921 0.38782 -0.58140 64 3PZ 1.03387 0.00000 0.00000 0.00000 0.00000 65 12 H 1S 0.00000 0.39050 -0.12987 -0.22494 0.38025 66 2S 0.00000 -0.93467 0.08882 0.15383 -0.77915 56 57 58 59 60 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.94900 1.00039 1.15707 1.15707 1.17105 1 1 B 1S 0.00026 0.01324 -0.02818 -0.04881 0.04065 2 2S 0.26804 0.68280 -0.44626 -0.77294 0.64471 3 2PX -0.14421 0.30558 -0.12174 0.00343 -0.42467 4 2PY 0.03945 0.17643 0.14400 -0.12174 -0.24519 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.84413 -1.61201 -0.60439 -1.04684 -0.27462 7 3PX 0.99883 -1.27024 -0.38842 -0.08141 -0.86956 8 3PY 0.09235 -0.73337 0.36710 -0.38842 -0.50204 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.13634 -0.59912 0.36481 0.63186 0.42741 11 2S -0.26500 1.89070 -0.05017 -0.08689 0.46204 12 3 B 1S -0.00026 0.01324 -0.02818 0.04881 0.04065 13 2S -0.26804 0.68280 -0.44626 0.77294 0.64471 14 2PX -0.14421 -0.30558 0.12174 0.00343 0.42467 15 2PY -0.03945 0.17643 0.14400 0.12174 -0.24519 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 3S 0.84413 -1.61201 -0.60439 1.04684 -0.27462 18 3PX 0.99883 1.27024 0.38842 -0.08141 0.86956 19 3PY -0.09235 -0.73337 0.36710 0.38842 -0.50204 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 4 H 1S 0.13634 -0.59912 0.36481 -0.63186 0.42741 22 2S 0.26500 1.89070 -0.05017 0.08689 0.46204 23 5 B 1S 0.00000 0.01324 0.05636 0.00000 0.04065 24 2S 0.00000 0.68280 0.89251 0.00000 0.64471 25 2PX -0.21254 0.00000 0.00000 0.21429 0.00000 26 2PY 0.00000 -0.35285 -0.06686 0.00000 0.49037 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 -1.61201 1.20878 0.00000 -0.27462 29 3PX 0.83888 0.00000 0.00000 0.59136 0.00000 30 3PY 0.00000 1.46674 -0.30566 0.00000 1.00408 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 6 H 1S 0.00000 -0.59912 -0.72961 0.00000 0.42741 33 2S 0.00000 1.89070 0.10033 0.00000 0.46204 34 7 N 1S 0.00000 0.00104 0.01354 0.00000 0.01608 35 2S 0.00000 -0.10460 -0.37618 0.00000 -0.14452 36 2PX -0.21192 0.00000 0.00000 -0.60488 0.00000 37 2PY 0.00000 -0.04929 0.08189 0.00000 -0.08579 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3S 0.00000 -0.00705 0.25271 0.00000 -0.40359 40 3PX 0.53167 0.00000 0.00000 1.99831 0.00000 41 3PY 0.00000 0.66939 -0.02873 0.00000 1.32973 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8 H 1S 0.00000 -0.38571 -0.03575 0.00000 -0.59959 44 2S 0.00000 0.12001 -0.19317 0.00000 -0.12952 45 9 N 1S -0.02644 0.00104 -0.00677 -0.01173 0.01608 46 2S 0.28103 -0.10460 0.18809 0.32578 -0.14452 47 2PX -0.53686 0.04269 0.29738 -0.08980 0.07429 48 2PY -0.18760 0.02465 -0.43319 0.29738 0.04289 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S -0.54981 -0.00705 -0.12636 -0.21885 -0.40359 51 3PX 0.68088 -0.57971 -0.87773 0.47803 -1.15158 52 3PY 0.08615 -0.33469 1.49155 -0.87773 -0.66487 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 10 H 1S -0.65862 -0.38571 0.01787 0.03096 -0.59959 55 2S 1.34953 0.12001 0.09658 0.16729 -0.12952 56 11 N 1S 0.02644 0.00104 -0.00677 0.01173 0.01608 57 2S -0.28103 -0.10460 0.18809 -0.32578 -0.14452 58 2PX -0.53686 -0.04269 -0.29738 -0.08980 -0.07429 59 2PY 0.18760 0.02465 -0.43319 -0.29738 0.04289 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.54981 -0.00705 -0.12636 0.21885 -0.40359 62 3PX 0.68088 0.57971 0.87773 0.47803 1.15158 63 3PY -0.08615 -0.33469 1.49155 0.87773 -0.66487 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12 H 1S 0.65862 -0.38571 0.01787 -0.03096 -0.59959 66 2S -1.34953 0.12001 0.09658 -0.16729 -0.12952 61 62 63 64 65 (A2')--V (E')--V (E')--V (A1')--V (E')--V Eigenvalues -- 1.18969 1.36633 1.36633 1.48135 1.58770 1 1 B 1S 0.00000 0.02576 -0.04463 -0.03194 0.01143 2 2S 0.00000 0.30629 -0.53050 -0.71174 0.09550 3 2PX 0.24433 -0.06848 0.27190 0.27103 0.27745 4 2PY -0.42318 -0.19283 0.06848 0.15648 -0.30590 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.13339 -0.23104 -0.98641 -0.87279 7 3PX 0.82334 0.48203 0.55674 1.12942 1.30451 8 3PY -1.42606 -1.11333 -0.48203 0.65207 0.36098 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 0.05109 -0.08850 0.06254 -0.04771 11 2S 0.00000 0.03460 -0.05994 -0.65919 -0.60888 12 3 B 1S 0.00000 0.02576 0.04463 -0.03194 0.01143 13 2S 0.00000 0.30629 0.53050 -0.71174 0.09550 14 2PX 0.24433 0.06848 0.27190 -0.27103 -0.27745 15 2PY 0.42318 -0.19283 -0.06848 0.15648 -0.30590 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 3S 0.00000 0.13339 0.23104 -0.98641 -0.87279 18 3PX 0.82334 -0.48203 0.55674 -1.12942 -1.30451 19 3PY 1.42606 -1.11333 0.48203 0.65207 0.36098 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 4 H 1S 0.00000 0.05109 0.08850 0.06254 -0.04771 22 2S 0.00000 0.03460 0.05994 -0.65919 -0.60888 23 5 B 1S 0.00000 -0.05153 0.00000 -0.03194 -0.02286 24 2S 0.00000 -0.61257 0.00000 -0.71174 -0.19101 25 2PX -0.48865 0.00000 0.15329 0.00000 0.00000 26 2PY 0.00000 -0.31144 0.00000 -0.31296 0.17466 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00000 -0.26679 0.00000 -0.98641 1.74558 29 3PX -1.64667 0.00000 1.39163 0.00000 0.00000 30 3PY 0.00000 -0.27844 0.00000 -1.30415 2.62047 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 6 H 1S 0.00000 -0.10219 0.00000 0.06254 0.09542 33 2S 0.00000 -0.06921 0.00000 -0.65919 1.21776 34 7 N 1S 0.00000 -0.02235 0.00000 -0.02555 -0.01135 35 2S 0.00000 -0.72495 0.00000 -1.24484 -1.53049 36 2PX -0.57679 0.00000 -0.06203 0.00000 0.00000 37 2PY 0.00000 -0.43646 0.00000 0.02875 0.45354 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3S 0.00000 2.34582 0.00000 3.44562 3.55892 40 3PX 2.30514 0.00000 0.85600 0.00000 0.00000 41 3PY 0.00000 1.91703 0.00000 -0.99397 -2.03564 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8 H 1S 0.00000 -0.98164 0.00000 0.01500 0.21251 44 2S 0.00000 -0.40562 0.00000 -0.25587 0.37736 45 9 N 1S 0.00000 0.01118 -0.01936 -0.02555 0.00567 46 2S 0.00000 0.36248 -0.62783 -1.24484 0.76524 47 2PX 0.28839 -0.21585 0.31183 -0.02490 0.10312 48 2PY -0.49951 -0.06259 0.21585 -0.01438 0.27493 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S 0.00000 -1.17291 2.03154 3.44562 -1.77946 51 3PX -1.15257 1.20076 -1.22378 0.86080 -0.77208 52 3PY 1.99631 -0.16274 -1.20076 0.49699 -0.69836 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 10 H 1S 0.00000 0.49082 -0.85013 0.01500 -0.10626 55 2S 0.00000 0.20281 -0.35128 -0.25587 -0.18868 56 11 N 1S 0.00000 0.01118 0.01936 -0.02555 0.00567 57 2S 0.00000 0.36248 0.62783 -1.24484 0.76524 58 2PX 0.28839 0.21585 0.31183 0.02490 -0.10312 59 2PY 0.49951 -0.06259 -0.21585 -0.01438 0.27493 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 -1.17291 -2.03154 3.44562 -1.77946 62 3PX -1.15257 -1.20076 -1.22378 -0.86080 0.77208 63 3PY -1.99631 -0.16274 1.20076 0.49699 -0.69836 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12 H 1S 0.00000 0.49082 0.85013 0.01500 -0.10626 66 2S 0.00000 0.20281 0.35128 -0.25587 -0.18868 66 (E')--V Eigenvalues -- 1.58770 1 1 B 1S -0.01980 2 2S -0.16542 3 2PX -0.01447 4 2PY -0.27745 5 2PZ 0.00000 6 3S 1.51171 7 3PX -1.86731 8 3PY -1.30451 9 3PZ 0.00000 10 2 H 1S 0.08264 11 2S 1.05461 12 3 B 1S 0.01980 13 2S 0.16542 14 2PX -0.01447 15 2PY 0.27745 16 2PZ 0.00000 17 3S -1.51171 18 3PX -1.86731 19 3PY 1.30451 20 3PZ 0.00000 21 4 H 1S -0.08264 22 2S -1.05461 23 5 B 1S 0.00000 24 2S 0.00000 25 2PX 0.46609 26 2PY 0.00000 27 2PZ 0.00000 28 3S 0.00000 29 3PX 0.39218 30 3PY 0.00000 31 3PZ 0.00000 32 6 H 1S 0.00000 33 2S 0.00000 34 7 N 1S 0.00000 35 2S 0.00000 36 2PX -0.21539 37 2PY 0.00000 38 2PZ 0.00000 39 3S 0.00000 40 3PX 0.25260 41 3PY 0.00000 42 3PZ 0.00000 43 8 H 1S 0.00000 44 2S 0.00000 45 9 N 1S -0.00983 46 2S -1.32544 47 2PX -0.39400 48 2PY -0.10312 49 2PZ 0.00000 50 3S 3.08211 51 3PX 1.58988 52 3PY 0.77208 53 3PZ 0.00000 54 10 H 1S 0.18404 55 2S 0.32680 56 11 N 1S 0.00983 57 2S 1.32544 58 2PX -0.39400 59 2PY 0.10312 60 2PZ 0.00000 61 3S -3.08211 62 3PX 1.58988 63 3PY -0.77208 64 3PZ 0.00000 65 12 H 1S -0.18404 66 2S -0.32680 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05488 2 2S -0.04804 0.21891 3 2PX -0.01288 0.00771 0.31830 4 2PY -0.00744 0.00445 0.02029 0.29487 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.11502 6 3S -0.08099 0.07936 0.07392 0.04268 0.00000 7 3PX -0.03771 0.06603 0.02931 0.00428 0.00000 8 3PY -0.02177 0.03812 0.00428 0.02438 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.05765 10 2 H 1S -0.07250 0.11259 0.19929 0.11506 0.00000 11 2S -0.03462 0.06115 0.22766 0.13144 0.00000 12 3 B 1S -0.00285 0.00822 -0.01509 0.00589 0.00000 13 2S 0.00822 -0.01706 0.03028 -0.01096 0.00000 14 2PX 0.01509 -0.03028 0.04986 -0.02861 0.00000 15 2PY 0.00589 -0.01096 0.02861 -0.00407 0.00000 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.02012 17 3S -0.00374 0.01245 0.01139 0.00418 0.00000 18 3PX 0.00232 0.01496 -0.00121 -0.00670 0.00000 19 3PY -0.00109 -0.01233 0.03650 -0.01818 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00822 21 4 H 1S -0.00708 0.01363 -0.02490 0.01735 0.00000 22 2S -0.00931 0.03150 -0.05983 0.02904 0.00000 23 5 B 1S -0.00285 0.00822 -0.00244 -0.01601 0.00000 24 2S 0.00822 -0.01706 0.00565 0.03170 0.00000 25 2PX 0.01265 -0.02463 0.00941 0.05196 0.00000 26 2PY 0.01012 -0.02074 -0.00525 0.03638 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.02012 28 3S -0.00374 0.01245 0.00932 0.00778 0.00000 29 3PX 0.00022 -0.00320 -0.00104 0.03640 0.00000 30 3PY 0.00255 0.01912 -0.00680 -0.01835 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00822 32 6 H 1S -0.00708 0.01363 0.00258 -0.03024 0.00000 33 2S -0.00931 0.03150 -0.00477 -0.06634 0.00000 34 7 N 1S 0.01800 -0.02735 0.05476 -0.02627 0.00000 35 2S -0.03325 0.05186 -0.11609 0.05553 0.00000 36 2PX -0.07876 0.14006 -0.23901 0.14267 0.00000 37 2PY 0.04214 -0.07470 0.12852 -0.04667 0.00000 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.17004 39 3S -0.04609 0.06158 -0.14458 0.05464 0.00000 40 3PX -0.04499 0.07363 -0.12384 0.05893 0.00000 41 3PY 0.03392 -0.04579 0.05738 -0.04109 0.00000 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.12979 43 8 H 1S 0.01403 -0.02902 0.03252 -0.02572 0.00000 44 2S 0.01206 -0.02062 0.03393 -0.01987 0.00000 45 9 N 1S -0.00236 0.00981 -0.00575 -0.00332 0.00000 46 2S 0.00642 -0.01271 0.01059 0.00611 0.00000 47 2PX 0.00601 -0.01564 0.00775 0.01939 0.00000 48 2PY 0.00347 -0.00903 0.01939 -0.01464 0.00000 49 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07435 50 3S 0.01039 -0.05006 0.04496 0.02596 0.00000 51 3PX 0.00179 -0.01374 -0.00557 0.02340 0.00000 52 3PY 0.00103 -0.00793 0.02340 -0.03258 0.00000 53 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07351 54 10 H 1S -0.00169 0.00441 -0.00449 -0.00259 0.00000 55 2S -0.00309 0.00646 -0.00650 -0.00375 0.00000 56 11 N 1S 0.01800 -0.02735 0.00463 0.06056 0.00000 57 2S -0.03325 0.05186 -0.00996 -0.12831 0.00000 58 2PX -0.00289 0.00534 0.02268 -0.02257 0.00000 59 2PY -0.08927 0.15864 -0.00841 -0.30836 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.17004 61 3S -0.04609 0.06158 -0.02497 -0.15253 0.00000 62 3PX 0.00688 -0.00284 -0.01141 -0.00753 0.00000 63 3PY -0.05592 0.08666 -0.00598 -0.15352 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.12979 65 12 H 1S 0.01403 -0.02902 -0.00602 0.04102 0.00000 66 2S 0.01206 -0.02062 -0.00024 0.03932 0.00000 6 7 8 9 10 6 3S 0.06412 7 3PX 0.02480 0.02895 8 3PY 0.01432 0.01127 0.01593 9 3PZ 0.00000 0.00000 0.00000 0.02895 10 2 H 1S 0.10243 0.04722 0.02726 0.00000 0.21842 11 2S 0.09553 0.02922 0.01687 0.00000 0.22126 12 3 B 1S -0.00374 -0.00232 -0.00109 0.00000 -0.00708 13 2S 0.01245 -0.01496 -0.01233 0.00000 0.01363 14 2PX -0.01139 -0.00121 -0.03650 0.00000 0.02490 15 2PY 0.00418 0.00670 -0.01818 0.00000 0.01735 16 2PZ 0.00000 0.00000 0.00000 0.00822 0.00000 17 3S 0.01575 -0.00038 0.00403 0.00000 0.01493 18 3PX 0.00038 0.00705 0.00114 0.00000 0.00400 19 3PY 0.00403 -0.00114 -0.00624 0.00000 0.00950 20 3PZ 0.00000 0.00000 0.00000 0.00320 0.00000 21 4 H 1S 0.01493 -0.00400 0.00950 0.00000 -0.00672 22 2S 0.01341 0.00054 0.01528 0.00000 -0.01712 23 5 B 1S -0.00374 -0.00210 -0.00147 0.00000 -0.00708 24 2S 0.01245 -0.01815 -0.00679 0.00000 0.01363 25 2PX -0.00208 -0.02684 0.02150 0.00000 0.02747 26 2PY -0.01196 -0.02170 0.00745 0.00000 0.01289 27 2PZ 0.00000 0.00000 0.00000 0.00822 0.00000 28 3S 0.01575 0.00330 -0.00235 0.00000 0.01493 29 3PX 0.00369 -0.00292 0.00461 0.00000 0.01022 30 3PY -0.00168 0.00690 0.00372 0.00000 -0.00129 31 3PZ 0.00000 0.00000 0.00000 0.00320 0.00000 32 6 H 1S 0.01493 0.00623 -0.00821 0.00000 -0.00672 33 2S 0.01341 0.01350 -0.00717 0.00000 -0.01712 34 7 N 1S 0.02466 -0.02229 0.00196 0.00000 0.00853 35 2S -0.02821 0.02130 -0.00567 0.00000 -0.02190 36 2PX 0.01085 0.02703 0.06216 0.00000 -0.04624 37 2PY -0.04161 0.00240 0.01575 0.00000 -0.00610 38 2PZ 0.00000 0.00000 0.00000 0.08470 0.00000 39 3S -0.03538 0.02810 -0.00826 0.00000 -0.03540 40 3PX 0.00166 0.01787 0.02925 0.00000 -0.03083 41 3PY -0.02717 -0.00317 0.00563 0.00000 -0.01737 42 3PZ 0.00000 0.00000 0.00000 0.06489 0.00000 43 8 H 1S -0.03843 0.00721 0.00657 0.00000 -0.02072 44 2S -0.01462 0.00087 0.00445 0.00000 -0.00552 45 9 N 1S -0.01260 0.01479 0.00854 0.00000 0.00007 46 2S 0.01484 -0.01671 -0.00965 0.00000 0.00011 47 2PX -0.00948 0.00225 -0.01497 0.00000 0.00034 48 2PY -0.00547 -0.01497 0.01953 0.00000 0.00020 49 2PZ 0.00000 0.00000 0.00000 -0.04260 0.00000 50 3S 0.00680 -0.02400 -0.01385 0.00000 0.00633 51 3PX -0.00568 -0.00148 -0.00646 0.00000 -0.00561 52 3PY -0.00328 -0.00646 0.00598 0.00000 -0.00324 53 3PZ 0.00000 0.00000 0.00000 -0.04100 0.00000 54 10 H 1S 0.01135 -0.00409 -0.00236 0.00000 0.00284 55 2S 0.00601 -0.00026 -0.00015 0.00000 0.00127 56 11 N 1S 0.02466 -0.00945 -0.02029 0.00000 0.00853 57 2S -0.02821 0.00574 0.02128 0.00000 -0.02190 58 2PX -0.03061 0.04652 -0.00885 0.00000 -0.02840 59 2PY 0.03020 0.05091 -0.00374 0.00000 -0.03699 60 2PZ 0.00000 0.00000 0.00000 0.08470 0.00000 61 3S -0.03538 0.00690 0.02846 0.00000 -0.03540 62 3PX -0.02270 0.01999 -0.00439 0.00000 -0.03046 63 3PY 0.01503 0.02803 0.00352 0.00000 -0.01802 64 3PZ 0.00000 0.00000 0.00000 0.06489 0.00000 65 12 H 1S -0.03843 0.00929 0.00296 0.00000 -0.02072 66 2S -0.01462 0.00429 -0.00147 0.00000 -0.00552 11 12 13 14 15 11 2S 0.24727 12 3 B 1S -0.00931 2.05488 13 2S 0.03150 -0.04804 0.21891 14 2PX 0.05983 0.01288 -0.00771 0.31830 15 2PY 0.02904 -0.00744 0.00445 -0.02029 0.29487 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 3S 0.01341 -0.08099 0.07936 -0.07392 0.04268 18 3PX -0.00054 0.03771 -0.06603 0.02931 -0.00428 19 3PY 0.01528 -0.02177 0.03812 -0.00428 0.02438 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 4 H 1S -0.01712 -0.07250 0.11259 -0.19929 0.11506 22 2S -0.03758 -0.03462 0.06115 -0.22766 0.13144 23 5 B 1S -0.00931 -0.00285 0.00822 0.00244 -0.01601 24 2S 0.03150 0.00822 -0.01706 -0.00565 0.03170 25 2PX 0.05507 -0.01265 0.02463 0.00941 -0.05196 26 2PY 0.03730 0.01012 -0.02074 0.00525 0.03638 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.01341 -0.00374 0.01245 -0.00932 0.00778 29 3PX 0.01296 -0.00022 0.00320 -0.00104 -0.03640 30 3PY -0.00810 0.00255 0.01912 0.00680 -0.01835 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 6 H 1S -0.01712 -0.00708 0.01363 -0.00258 -0.03024 33 2S -0.03758 -0.00931 0.03150 0.00477 -0.06634 34 7 N 1S 0.01866 0.01800 -0.02735 -0.05476 -0.02627 35 2S -0.03395 -0.03325 0.05186 0.11609 0.05553 36 2PX -0.12176 0.07876 -0.14006 -0.23901 -0.14267 37 2PY -0.00842 0.04214 -0.07470 -0.12852 -0.04667 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3S -0.05401 -0.04609 0.06158 0.14458 0.05464 40 3PX -0.07359 0.04499 -0.07363 -0.12384 -0.05893 41 3PY -0.01773 0.03392 -0.04579 -0.05738 -0.04109 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8 H 1S -0.02722 0.01403 -0.02902 -0.03252 -0.02572 44 2S -0.00701 0.01206 -0.02062 -0.03393 -0.01987 45 9 N 1S -0.00810 0.01800 -0.02735 -0.00463 0.06056 46 2S 0.00909 -0.03325 0.05186 0.00996 -0.12831 47 2PX 0.00365 0.00289 -0.00534 0.02268 0.02257 48 2PY 0.00211 -0.08927 0.15864 0.00841 -0.30836 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S 0.02688 -0.04609 0.06158 0.02497 -0.15253 51 3PX -0.00492 -0.00688 0.00284 -0.01141 0.00753 52 3PY -0.00284 -0.05592 0.08666 0.00598 -0.15352 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 10 H 1S 0.00730 0.01403 -0.02902 0.00602 0.04102 55 2S 0.00209 0.01206 -0.02062 0.00024 0.03932 56 11 N 1S 0.01866 -0.00236 0.00981 0.00575 -0.00332 57 2S -0.03395 0.00642 -0.01271 -0.01059 0.00611 58 2PX -0.06817 -0.00601 0.01564 0.00775 -0.01939 59 2PY -0.10124 0.00347 -0.00903 -0.01939 -0.01464 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S -0.05401 0.01039 -0.05006 -0.04496 0.02596 62 3PX -0.05215 -0.00179 0.01374 -0.00557 -0.02340 63 3PY -0.05487 0.00103 -0.00793 -0.02340 -0.03258 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12 H 1S -0.02722 -0.00169 0.00441 0.00449 -0.00259 66 2S -0.00701 -0.00309 0.00646 0.00650 -0.00375 16 17 18 19 20 16 2PZ 0.11502 17 3S 0.00000 0.06412 18 3PX 0.00000 -0.02480 0.02895 19 3PY 0.00000 0.01432 -0.01127 0.01593 20 3PZ 0.05765 0.00000 0.00000 0.00000 0.02895 21 4 H 1S 0.00000 0.10243 -0.04722 0.02726 0.00000 22 2S 0.00000 0.09553 -0.02922 0.01687 0.00000 23 5 B 1S 0.00000 -0.00374 0.00210 -0.00147 0.00000 24 2S 0.00000 0.01245 0.01815 -0.00679 0.00000 25 2PX 0.00000 0.00208 -0.02684 -0.02150 0.00000 26 2PY 0.00000 -0.01196 0.02170 0.00745 0.00000 27 2PZ 0.02012 0.00000 0.00000 0.00000 0.00822 28 3S 0.00000 0.01575 -0.00330 -0.00235 0.00000 29 3PX 0.00000 -0.00369 -0.00292 -0.00461 0.00000 30 3PY 0.00000 -0.00168 -0.00690 0.00372 0.00000 31 3PZ 0.00822 0.00000 0.00000 0.00000 0.00320 32 6 H 1S 0.00000 0.01493 -0.00623 -0.00821 0.00000 33 2S 0.00000 0.01341 -0.01350 -0.00717 0.00000 34 7 N 1S 0.00000 0.02466 0.02229 0.00196 0.00000 35 2S 0.00000 -0.02821 -0.02130 -0.00567 0.00000 36 2PX 0.00000 -0.01085 0.02703 -0.06216 0.00000 37 2PY 0.00000 -0.04161 -0.00240 0.01575 0.00000 38 2PZ 0.17004 0.00000 0.00000 0.00000 0.08470 39 3S 0.00000 -0.03538 -0.02810 -0.00826 0.00000 40 3PX 0.00000 -0.00166 0.01787 -0.02925 0.00000 41 3PY 0.00000 -0.02717 0.00317 0.00563 0.00000 42 3PZ 0.12979 0.00000 0.00000 0.00000 0.06489 43 8 H 1S 0.00000 -0.03843 -0.00721 0.00657 0.00000 44 2S 0.00000 -0.01462 -0.00087 0.00445 0.00000 45 9 N 1S 0.00000 0.02466 0.00945 -0.02029 0.00000 46 2S 0.00000 -0.02821 -0.00574 0.02128 0.00000 47 2PX 0.00000 0.03061 0.04652 0.00885 0.00000 48 2PY 0.00000 0.03020 -0.05091 -0.00374 0.00000 49 2PZ 0.17004 0.00000 0.00000 0.00000 0.08470 50 3S 0.00000 -0.03538 -0.00690 0.02846 0.00000 51 3PX 0.00000 0.02270 0.01999 0.00439 0.00000 52 3PY 0.00000 0.01503 -0.02803 0.00352 0.00000 53 3PZ 0.12979 0.00000 0.00000 0.00000 0.06489 54 10 H 1S 0.00000 -0.03843 -0.00929 0.00296 0.00000 55 2S 0.00000 -0.01462 -0.00429 -0.00147 0.00000 56 11 N 1S 0.00000 -0.01260 -0.01479 0.00854 0.00000 57 2S 0.00000 0.01484 0.01671 -0.00965 0.00000 58 2PX 0.00000 0.00948 0.00225 0.01497 0.00000 59 2PY 0.00000 -0.00547 0.01497 0.01953 0.00000 60 2PZ -0.07435 0.00000 0.00000 0.00000 -0.04260 61 3S 0.00000 0.00680 0.02400 -0.01385 0.00000 62 3PX 0.00000 0.00568 -0.00148 0.00646 0.00000 63 3PY 0.00000 -0.00328 0.00646 0.00598 0.00000 64 3PZ -0.07351 0.00000 0.00000 0.00000 -0.04100 65 12 H 1S 0.00000 0.01135 0.00409 -0.00236 0.00000 66 2S 0.00000 0.00601 0.00026 -0.00015 0.00000 21 22 23 24 25 21 4 H 1S 0.21842 22 2S 0.22126 0.24727 23 5 B 1S -0.00708 -0.00931 2.05488 24 2S 0.01363 0.03150 -0.04804 0.21891 25 2PX -0.02747 -0.05507 0.00000 0.00000 0.28316 26 2PY 0.01289 0.03730 0.01488 -0.00890 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.01493 0.01341 -0.08099 0.07936 0.00000 29 3PX -0.01022 -0.01296 0.00000 0.00000 0.02191 30 3PY -0.00129 -0.00810 0.04355 -0.07625 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 6 H 1S -0.00672 -0.01712 -0.07250 0.11259 0.00000 33 2S -0.01712 -0.03758 -0.03462 0.06115 0.00000 34 7 N 1S 0.00853 0.01866 -0.00236 0.00981 0.00000 35 2S -0.02190 -0.03395 0.00642 -0.01271 0.00000 36 2PX 0.04624 0.12176 0.00000 0.00000 -0.02583 37 2PY -0.00610 -0.00842 -0.00694 0.01806 0.00000 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3S -0.03540 -0.05401 0.01039 -0.05006 0.00000 40 3PX 0.03083 0.07359 0.00000 0.00000 -0.04609 41 3PY -0.01737 -0.01773 -0.00207 0.01586 0.00000 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8 H 1S -0.02072 -0.02722 -0.00169 0.00441 0.00000 44 2S -0.00552 -0.00701 -0.00309 0.00646 0.00000 45 9 N 1S 0.00853 0.01866 0.01800 -0.02735 0.05013 46 2S -0.02190 -0.03395 -0.03325 0.05186 -0.10614 47 2PX 0.02840 0.06817 -0.07587 0.13472 -0.21218 48 2PY -0.03699 -0.10124 0.04714 -0.08395 0.15816 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S -0.03540 -0.05401 -0.04609 0.06158 -0.11961 51 3PX 0.03046 0.05215 -0.05187 0.07647 -0.11215 52 3PY -0.01802 -0.05487 0.02200 -0.04087 0.06569 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 10 H 1S -0.02072 -0.02722 0.01403 -0.02902 0.03853 55 2S -0.00552 -0.00701 0.01206 -0.02062 0.03417 56 11 N 1S 0.00007 -0.00810 0.01800 -0.02735 -0.05013 57 2S 0.00011 0.00909 -0.03325 0.05186 0.10614 58 2PX -0.00034 -0.00365 0.07587 -0.13472 -0.21218 59 2PY 0.00020 0.00211 0.04714 -0.08395 -0.15816 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00633 0.02688 -0.04609 0.06158 0.11961 62 3PX 0.00561 0.00492 0.05187 -0.07647 -0.11215 63 3PY -0.00324 -0.00284 0.02200 -0.04087 -0.06569 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12 H 1S 0.00284 0.00730 0.01403 -0.02902 -0.03853 66 2S 0.00127 0.00209 0.01206 -0.02062 -0.03417 26 27 28 29 30 26 2PY 0.33001 27 2PZ 0.00000 0.11502 28 3S -0.08535 0.00000 0.06412 29 3PX 0.00000 0.00000 0.00000 0.00942 30 3PY 0.03178 0.00000 -0.02864 0.00000 0.03545 31 3PZ 0.00000 0.05765 0.00000 0.00000 0.00000 32 6 H 1S -0.23012 0.00000 0.10243 0.00000 -0.05453 33 2S -0.26288 0.00000 0.09553 0.00000 -0.03374 34 7 N 1S 0.00664 0.00000 -0.01260 0.00000 -0.01708 35 2S -0.01223 0.00000 0.01484 0.00000 0.01929 36 2PX 0.00000 0.00000 0.00000 0.02818 0.00000 37 2PY 0.01894 0.00000 0.01095 0.00000 -0.00639 38 2PZ 0.00000 -0.07435 0.00000 0.00000 0.00000 39 3S -0.05192 0.00000 0.00680 0.00000 0.02771 40 3PX 0.00000 0.00000 0.00000 0.00971 0.00000 41 3PY 0.00794 0.00000 0.00656 0.00000 -0.00521 42 3PZ 0.00000 -0.07351 0.00000 0.00000 0.00000 43 8 H 1S 0.00518 0.00000 0.01135 0.00000 0.00473 44 2S 0.00751 0.00000 0.00601 0.00000 0.00030 45 9 N 1S -0.03429 0.00000 0.02466 -0.01284 0.01833 46 2S 0.07278 0.00000 -0.02821 0.01556 -0.01561 47 2PX 0.14401 0.00000 0.04146 -0.00939 -0.01863 48 2PY -0.07350 0.00000 0.01141 0.04113 0.05217 49 2PZ 0.00000 0.17004 0.00000 0.00000 0.00000 50 3S 0.09789 0.00000 -0.03538 0.02120 -0.02020 51 3PX 0.06413 0.00000 0.02436 -0.00260 -0.01499 52 3PY -0.05279 0.00000 0.01215 0.01743 0.02610 53 3PZ 0.00000 0.12979 0.00000 0.00000 0.00000 54 10 H 1S -0.01530 0.00000 -0.03843 -0.00208 -0.00953 55 2S -0.01945 0.00000 -0.01462 -0.00342 -0.00297 56 11 N 1S -0.03429 0.00000 0.02466 0.01284 0.01833 57 2S 0.07278 0.00000 -0.02821 -0.01556 -0.01561 58 2PX -0.14401 0.00000 -0.04146 -0.00939 0.01863 59 2PY -0.07350 0.00000 0.01141 -0.04113 0.05217 60 2PZ 0.00000 0.17004 0.00000 0.00000 0.00000 61 3S 0.09789 0.00000 -0.03538 -0.02120 -0.02020 62 3PX -0.06413 0.00000 -0.02436 -0.00260 0.01499 63 3PY -0.05279 0.00000 0.01215 -0.01743 0.02610 64 3PZ 0.00000 0.12979 0.00000 0.00000 0.00000 65 12 H 1S -0.01530 0.00000 -0.03843 0.00208 -0.00953 66 2S -0.01945 0.00000 -0.01462 0.00342 -0.00297 31 32 33 34 35 31 3PZ 0.02895 32 6 H 1S 0.00000 0.21842 33 2S 0.00000 0.22126 0.24727 34 7 N 1S 0.00000 0.00007 -0.00810 2.07065 35 2S 0.00000 0.00011 0.00909 -0.11851 0.38130 36 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PY 0.00000 -0.00040 -0.00422 0.00934 -0.01558 38 2PZ -0.04260 0.00000 0.00000 0.00000 0.00000 39 3S 0.00000 0.00633 0.02688 -0.26015 0.42699 40 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 3PY 0.00000 0.00648 0.00568 0.01860 -0.02158 42 3PZ -0.04100 0.00000 0.00000 0.00000 0.00000 43 8 H 1S 0.00000 0.00284 0.00730 -0.05461 0.11307 44 2S 0.00000 0.00127 0.00209 0.00102 0.00798 45 9 N 1S 0.00000 0.00853 0.01866 -0.00311 0.00679 46 2S 0.00000 -0.02190 -0.03395 0.00679 -0.01502 47 2PX 0.00000 -0.01783 -0.05359 0.00801 -0.01492 48 2PY 0.00000 0.04309 0.10966 0.01144 -0.02868 49 2PZ 0.08470 0.00000 0.00000 0.00000 0.00000 50 3S 0.00000 -0.03540 -0.05401 0.00869 -0.02029 51 3PX 0.00000 -0.00037 -0.02144 0.00818 -0.01587 52 3PY 0.00000 0.03538 0.07260 0.00593 -0.01448 53 3PZ 0.06489 0.00000 0.00000 0.00000 0.00000 54 10 H 1S 0.00000 -0.02072 -0.02722 -0.00765 0.01590 55 2S 0.00000 -0.00552 -0.00701 -0.00194 0.00687 56 11 N 1S 0.00000 0.00853 0.01866 -0.00311 0.00679 57 2S 0.00000 -0.02190 -0.03395 0.00679 -0.01502 58 2PX 0.00000 0.01783 0.05359 -0.00801 0.01492 59 2PY 0.00000 0.04309 0.10966 0.01144 -0.02868 60 2PZ 0.08470 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 -0.03540 -0.05401 0.00869 -0.02029 62 3PX 0.00000 0.00037 0.02144 -0.00818 0.01587 63 3PY 0.00000 0.03538 0.07260 0.00593 -0.01448 64 3PZ 0.06489 0.00000 0.00000 0.00000 0.00000 65 12 H 1S 0.00000 -0.02072 -0.02722 -0.00765 0.01590 66 2S 0.00000 -0.00552 -0.00701 -0.00194 0.00687 36 37 38 39 40 36 2PX 0.56526 37 2PY 0.00000 0.50098 38 2PZ 0.00000 0.00000 0.57116 39 3S 0.00000 -0.06072 0.00000 0.50305 40 3PX 0.28659 0.00000 0.00000 0.00000 0.15124 41 3PY 0.00000 0.25710 0.00000 -0.04711 0.00000 42 3PZ 0.00000 0.00000 0.45518 0.00000 0.00000 43 8 H 1S 0.00000 0.29975 0.00000 0.10228 0.00000 44 2S 0.00000 0.15960 0.00000 -0.00653 0.00000 45 9 N 1S -0.00590 -0.01266 0.00000 0.00869 -0.00105 46 2S 0.01738 0.02726 0.00000 -0.02029 0.00461 47 2PX 0.01842 0.01728 0.00000 -0.07153 0.04508 48 2PY 0.02059 0.04028 0.00000 -0.02656 -0.00806 49 2PZ 0.00000 0.00000 -0.05816 0.00000 0.00000 50 3S -0.01276 0.07523 0.00000 -0.03162 -0.00986 51 3PX 0.03212 0.00765 0.00000 -0.04484 0.03476 52 3PY -0.01553 0.04484 0.00000 -0.01451 -0.01592 53 3PZ 0.00000 0.00000 -0.06835 0.00000 0.00000 54 10 H 1S -0.02431 -0.02245 0.00000 0.04307 -0.02818 55 2S -0.01337 -0.02343 0.00000 0.02132 -0.01476 56 11 N 1S 0.00590 -0.01266 0.00000 0.00869 0.00105 57 2S -0.01738 0.02726 0.00000 -0.02029 -0.00461 58 2PX 0.01842 -0.01728 0.00000 0.07153 0.04508 59 2PY -0.02059 0.04028 0.00000 -0.02656 0.00806 60 2PZ 0.00000 0.00000 -0.05816 0.00000 0.00000 61 3S 0.01276 0.07523 0.00000 -0.03162 0.00986 62 3PX 0.03212 -0.00765 0.00000 0.04484 0.03476 63 3PY 0.01553 0.04484 0.00000 -0.01451 0.01592 64 3PZ 0.00000 0.00000 -0.06835 0.00000 0.00000 65 12 H 1S 0.02431 -0.02245 0.00000 0.04307 0.02818 66 2S 0.01337 -0.02343 0.00000 0.02132 0.01476 41 42 43 44 45 41 3PY 0.13550 42 3PZ 0.00000 0.36468 43 8 H 1S 0.15144 0.00000 0.22085 44 2S 0.08246 0.00000 0.10064 0.05221 45 9 N 1S -0.01005 0.00000 -0.00765 -0.00194 2.07065 46 2S 0.02099 0.00000 0.01590 0.00687 -0.11851 47 2PX 0.01513 0.00000 0.00729 0.01361 -0.00809 48 2PY 0.03189 0.00000 0.03228 0.02329 -0.00467 49 2PZ 0.00000 -0.06835 0.00000 0.00000 0.00000 50 3S 0.04608 0.00000 0.04307 0.02132 -0.26015 51 3PX 0.00662 0.00000 -0.00059 0.00548 -0.01611 52 3PY 0.02940 0.00000 0.03220 0.02021 -0.00930 53 3PZ 0.00000 -0.07084 0.00000 0.00000 0.00000 54 10 H 1S -0.01559 0.00000 -0.01290 -0.01477 -0.05461 55 2S -0.01485 0.00000 -0.01477 -0.01109 0.00102 56 11 N 1S -0.01005 0.00000 -0.00765 -0.00194 -0.00311 57 2S 0.02099 0.00000 0.01590 0.00687 0.00679 58 2PX -0.01513 0.00000 -0.00729 -0.01361 -0.01391 59 2PY 0.03189 0.00000 0.03228 0.02329 0.00122 60 2PZ 0.00000 -0.06835 0.00000 0.00000 0.00000 61 3S 0.04608 0.00000 0.04307 0.02132 0.00869 62 3PX -0.00662 0.00000 0.00059 -0.00548 -0.00923 63 3PY 0.02940 0.00000 0.03220 0.02021 0.00412 64 3PZ 0.00000 -0.07084 0.00000 0.00000 0.00000 65 12 H 1S -0.01559 0.00000 -0.01290 -0.01477 -0.00765 66 2S -0.01485 0.00000 -0.01477 -0.01109 -0.00194 46 47 48 49 50 46 2S 0.38130 47 2PX 0.01349 0.51705 48 2PY 0.00779 -0.02784 0.54919 49 2PZ 0.00000 0.00000 0.00000 0.57116 50 3S 0.42699 0.05259 0.03036 0.00000 0.50305 51 3PX 0.01868 0.26447 -0.01277 0.00000 0.04080 52 3PY 0.01079 -0.01277 0.27922 0.00000 0.02356 53 3PZ 0.00000 0.00000 0.00000 0.45518 0.00000 54 10 H 1S 0.11307 -0.25959 -0.14987 0.00000 0.10228 55 2S 0.00798 -0.13822 -0.07980 0.00000 -0.00653 56 11 N 1S 0.00679 0.01391 0.00122 0.00000 0.00869 57 2S -0.01502 -0.03230 0.00142 0.00000 -0.02029 58 2PX 0.03230 0.05122 -0.00165 0.00000 0.05877 59 2PY 0.00142 0.00165 0.00749 0.00000 -0.04867 60 2PZ 0.00000 0.00000 0.00000 -0.05816 0.00000 61 3S -0.02029 -0.05877 -0.04867 0.00000 -0.03162 62 3PX 0.02048 0.03825 0.01907 0.00000 0.03498 63 3PY -0.00651 -0.00411 0.03872 0.00000 -0.03158 64 3PZ 0.00000 0.00000 0.00000 -0.06835 0.00000 65 12 H 1S 0.01590 0.03160 -0.00982 0.00000 0.04307 66 2S 0.00687 0.02698 0.00014 0.00000 0.02132 51 52 53 54 55 51 3PX 0.13944 52 3PY -0.00681 0.14730 53 3PZ 0.00000 0.00000 0.36468 54 10 H 1S -0.13115 -0.07572 0.00000 0.22085 55 2S -0.07141 -0.04123 0.00000 0.10064 0.05221 56 11 N 1S 0.00923 0.00412 0.00000 -0.00765 -0.00194 57 2S -0.02048 -0.00651 0.00000 0.01590 0.00687 58 2PX 0.03825 0.00411 0.00000 -0.03160 -0.02698 59 2PY -0.01907 0.03872 0.00000 -0.00982 0.00014 60 2PZ 0.00000 0.00000 -0.06835 0.00000 0.00000 61 3S -0.03498 -0.03158 0.00000 0.04307 0.02132 62 3PX 0.02671 0.01127 0.00000 -0.02759 -0.02024 63 3PY -0.01127 0.03745 0.00000 -0.01661 -0.00536 64 3PZ 0.00000 0.00000 -0.07084 0.00000 0.00000 65 12 H 1S 0.02759 -0.01661 0.00000 -0.01290 -0.01477 66 2S 0.02024 -0.00536 0.00000 -0.01477 -0.01109 56 57 58 59 60 56 11 N 1S 2.07065 57 2S -0.11851 0.38130 58 2PX 0.00809 -0.01349 0.51705 59 2PY -0.00467 0.00779 0.02784 0.54919 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.57116 61 3S -0.26015 0.42699 -0.05259 0.03036 0.00000 62 3PX 0.01611 -0.01868 0.26447 0.01277 0.00000 63 3PY -0.00930 0.01079 0.01277 0.27922 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.45518 65 12 H 1S -0.05461 0.11307 0.25959 -0.14987 0.00000 66 2S 0.00102 0.00798 0.13822 -0.07980 0.00000 61 62 63 64 65 61 3S 0.50305 62 3PX -0.04080 0.13944 63 3PY 0.02356 0.00681 0.14730 64 3PZ 0.00000 0.00000 0.00000 0.36468 65 12 H 1S 0.10228 0.13115 -0.07572 0.00000 0.22085 66 2S -0.00653 0.07141 -0.04123 0.00000 0.10064 66 66 2S 0.05221 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05488 2 2S -0.01070 0.21891 3 2PX 0.00000 0.00000 0.31830 4 2PY 0.00000 0.00000 0.00000 0.29487 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.11502 6 3S -0.01609 0.06728 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.01828 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.01520 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.03595 10 2 H 1S -0.00212 0.03144 0.06926 0.02309 0.00000 11 2S -0.00371 0.03206 0.07145 0.02382 0.00000 12 3 B 1S 0.00000 0.00000 0.00002 0.00000 0.00000 13 2S 0.00000 -0.00037 -0.00128 0.00000 0.00000 14 2PX 0.00002 -0.00128 -0.00375 0.00000 0.00000 15 2PY 0.00000 0.00000 0.00000 -0.00004 0.00000 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 17 3S -0.00005 0.00133 -0.00138 0.00000 0.00000 18 3PX 0.00010 0.00393 0.00029 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 -0.00130 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00059 21 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00018 0.00060 0.00005 0.00000 23 5 B 1S 0.00000 0.00000 0.00000 0.00001 0.00000 24 2S 0.00000 -0.00037 -0.00012 -0.00116 0.00000 25 2PX 0.00001 -0.00052 -0.00010 -0.00192 0.00000 26 2PY 0.00001 -0.00076 0.00019 -0.00196 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 28 3S -0.00005 0.00133 -0.00056 -0.00081 0.00000 29 3PX 0.00000 -0.00042 0.00001 -0.00485 0.00000 30 3PY 0.00009 0.00435 0.00091 0.00293 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00059 32 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00018 0.00002 0.00063 0.00000 34 7 N 1S 0.00000 -0.00063 -0.00228 -0.00060 0.00000 35 2S -0.00025 0.00917 0.02911 0.00758 0.00000 36 2PX -0.00125 0.02440 0.04523 0.02187 0.00000 37 2PY -0.00037 0.00709 0.01970 -0.00041 0.00000 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.01568 39 3S -0.00304 0.02317 0.04664 0.00960 0.00000 40 3PX -0.00606 0.03695 0.02091 0.01489 0.00000 41 3PY -0.00249 0.01251 0.01449 -0.00647 0.00000 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.03830 43 8 H 1S 0.00000 -0.00067 -0.00094 -0.00100 0.00000 44 2S 0.00025 -0.00334 -0.00374 -0.00296 0.00000 45 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 47 2PX 0.00000 -0.00002 -0.00003 -0.00004 0.00000 48 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 49 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 50 3S 0.00001 -0.00107 -0.00141 -0.00047 0.00000 51 3PX 0.00001 -0.00079 0.00040 -0.00117 0.00000 52 3PY 0.00000 -0.00026 -0.00117 0.00047 0.00000 53 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00107 54 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00002 0.00003 0.00001 0.00000 56 11 N 1S 0.00000 -0.00063 -0.00001 -0.00287 0.00000 57 2S -0.00025 0.00917 0.00007 0.03662 0.00000 58 2PX 0.00000 0.00003 0.00209 0.00021 0.00000 59 2PY -0.00162 0.03145 0.00008 0.08401 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.01568 61 3S -0.00304 0.02317 0.00023 0.05601 0.00000 62 3PX 0.00003 -0.00004 -0.00336 0.00011 0.00000 63 3PY -0.00858 0.04950 0.00009 0.04698 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.03830 65 12 H 1S 0.00000 -0.00067 -0.00012 -0.00182 0.00000 66 2S 0.00025 -0.00334 -0.00002 -0.00668 0.00000 6 7 8 9 10 6 3S 0.06412 7 3PX 0.00000 0.02895 8 3PY 0.00000 0.00000 0.01593 9 3PZ 0.00000 0.00000 0.00000 0.02895 10 2 H 1S 0.03457 0.01880 0.00627 0.00000 0.21842 11 2S 0.06579 0.01569 0.00523 0.00000 0.14565 12 3 B 1S -0.00005 0.00010 0.00000 0.00000 0.00000 13 2S 0.00133 0.00393 0.00000 0.00000 0.00000 14 2PX -0.00138 0.00029 0.00000 0.00000 0.00000 15 2PY 0.00000 0.00000 -0.00130 0.00000 0.00000 16 2PZ 0.00000 0.00000 0.00000 0.00059 0.00000 17 3S 0.00377 0.00016 0.00000 0.00000 0.00006 18 3PX 0.00016 -0.00314 0.00000 0.00000 0.00007 19 3PY 0.00000 0.00000 -0.00150 0.00000 0.00003 20 3PZ 0.00000 0.00000 0.00000 0.00077 0.00000 21 4 H 1S 0.00006 0.00007 0.00003 0.00000 0.00000 22 2S 0.00050 -0.00005 0.00026 0.00000 0.00000 23 5 B 1S -0.00005 0.00004 0.00005 0.00000 0.00000 24 2S 0.00133 0.00238 0.00154 0.00000 0.00000 25 2PX -0.00013 0.00015 -0.00287 0.00000 0.00000 26 2PY -0.00125 0.00289 -0.00119 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00059 0.00000 28 3S 0.00377 -0.00067 0.00082 0.00000 0.00006 29 3PX 0.00075 -0.00020 -0.00137 0.00000 0.00011 30 3PY -0.00059 -0.00205 -0.00102 0.00000 -0.00002 31 3PZ 0.00000 0.00000 0.00000 0.00077 0.00000 32 6 H 1S 0.00006 -0.00004 0.00013 0.00000 0.00000 33 2S 0.00050 -0.00048 0.00068 0.00000 0.00000 34 7 N 1S 0.00119 0.00178 0.00008 0.00000 0.00000 35 2S -0.00783 -0.00850 -0.00123 0.00000 -0.00003 36 2PX 0.00138 -0.00098 0.00632 0.00000 -0.00014 37 2PY 0.00288 0.00024 0.00150 0.00000 0.00000 38 2PZ 0.00000 0.00000 0.00000 0.01273 0.00000 39 3S -0.01886 -0.01585 -0.00254 0.00000 -0.00124 40 3PX 0.00073 0.00097 0.00735 0.00000 -0.00328 41 3PY 0.00645 -0.00080 0.00214 0.00000 0.00007 42 3PZ 0.00000 0.00000 0.00000 0.03349 0.00000 43 8 H 1S -0.00408 -0.00109 0.00134 0.00000 -0.00001 44 2S -0.00469 -0.00026 0.00182 0.00000 -0.00018 45 9 N 1S -0.00004 -0.00015 -0.00005 0.00000 0.00000 46 2S 0.00039 0.00124 0.00041 0.00000 0.00000 47 2PX -0.00021 -0.00012 0.00056 0.00000 0.00000 48 2PY -0.00007 0.00056 -0.00016 0.00000 0.00000 49 2PZ 0.00000 0.00000 0.00000 -0.00058 0.00000 50 3S 0.00064 0.00469 0.00156 0.00000 0.00000 51 3PX -0.00086 0.00033 0.00118 0.00000 0.00000 52 3PY -0.00029 0.00118 -0.00009 0.00000 0.00000 53 3PZ 0.00000 0.00000 0.00000 -0.00372 0.00000 54 10 H 1S 0.00002 0.00003 0.00001 0.00000 0.00000 55 2S 0.00013 0.00001 0.00000 0.00000 0.00000 56 11 N 1S 0.00119 0.00002 0.00184 0.00000 0.00000 57 2S -0.00783 -0.00007 -0.00966 0.00000 -0.00003 58 2PX -0.00011 0.00698 0.00005 0.00000 -0.00004 59 2PY 0.00437 -0.00031 0.00034 0.00000 -0.00010 60 2PZ 0.00000 0.00000 0.00000 0.01273 0.00000 61 3S -0.01886 -0.00011 -0.01828 0.00000 -0.00124 62 3PX -0.00028 0.01031 0.00007 0.00000 -0.00152 63 3PY 0.00746 -0.00042 -0.00029 0.00000 -0.00170 64 3PZ 0.00000 0.00000 0.00000 0.03349 0.00000 65 12 H 1S -0.00408 0.00094 -0.00069 0.00000 -0.00001 66 2S -0.00469 0.00087 0.00069 0.00000 -0.00018 11 12 13 14 15 11 2S 0.24727 12 3 B 1S 0.00000 2.05488 13 2S 0.00018 -0.01070 0.21891 14 2PX 0.00060 0.00000 0.00000 0.31830 15 2PY 0.00005 0.00000 0.00000 0.00000 0.29487 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 3S 0.00050 -0.01609 0.06728 0.00000 0.00000 18 3PX -0.00005 0.00000 0.00000 0.01828 0.00000 19 3PY 0.00026 0.00000 0.00000 0.00000 0.01520 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 4 H 1S 0.00000 -0.00212 0.03144 0.06926 0.02309 22 2S -0.00009 -0.00371 0.03206 0.07145 0.02382 23 5 B 1S 0.00000 0.00000 0.00000 0.00000 0.00001 24 2S 0.00018 0.00000 -0.00037 -0.00012 -0.00116 25 2PX 0.00036 0.00001 -0.00052 -0.00010 -0.00192 26 2PY 0.00029 0.00001 -0.00076 0.00019 -0.00196 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00050 -0.00005 0.00133 -0.00056 -0.00081 29 3PX 0.00083 0.00000 -0.00042 0.00001 -0.00485 30 3PY -0.00063 0.00009 0.00435 0.00091 0.00293 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S -0.00009 0.00000 0.00018 0.00002 0.00063 34 7 N 1S 0.00014 0.00000 -0.00063 -0.00228 -0.00060 35 2S -0.00196 -0.00025 0.00917 0.02911 0.00758 36 2PX -0.00695 -0.00125 0.02440 0.04523 0.02187 37 2PY 0.00002 -0.00037 0.00709 0.01970 -0.00041 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3S -0.00954 -0.00304 0.02317 0.04664 0.00960 40 3PX -0.02239 -0.00606 0.03695 0.02091 0.01489 41 3PY 0.00020 -0.00249 0.01251 0.01449 -0.00647 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8 H 1S -0.00088 0.00000 -0.00067 -0.00094 -0.00100 44 2S -0.00109 0.00025 -0.00334 -0.00374 -0.00296 45 9 N 1S 0.00000 0.00000 -0.00063 -0.00001 -0.00287 46 2S 0.00000 -0.00025 0.00917 0.00007 0.03662 47 2PX 0.00000 0.00000 0.00003 0.00209 0.00021 48 2PY 0.00000 -0.00162 0.03145 0.00008 0.08401 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S 0.00012 -0.00304 0.02317 0.00023 0.05601 51 3PX -0.00006 0.00003 -0.00004 -0.00336 0.00011 52 3PY -0.00002 -0.00858 0.04950 0.00009 0.04698 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 10 H 1S 0.00000 0.00000 -0.00067 -0.00012 -0.00182 55 2S 0.00000 0.00025 -0.00334 -0.00002 -0.00668 56 11 N 1S 0.00014 0.00000 0.00000 0.00000 0.00000 57 2S -0.00196 0.00000 -0.00001 -0.00002 -0.00001 58 2PX -0.00182 0.00000 -0.00002 -0.00003 -0.00004 59 2PY -0.00511 0.00000 -0.00001 -0.00004 0.00001 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S -0.00954 0.00001 -0.00107 -0.00141 -0.00047 62 3PX -0.00741 0.00001 -0.00079 0.00040 -0.00117 63 3PY -0.01477 0.00000 -0.00026 -0.00117 0.00047 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12 H 1S -0.00088 0.00000 0.00000 0.00000 0.00000 66 2S -0.00109 0.00000 0.00002 0.00003 0.00001 16 17 18 19 20 16 2PZ 0.11502 17 3S 0.00000 0.06412 18 3PX 0.00000 0.00000 0.02895 19 3PY 0.00000 0.00000 0.00000 0.01593 20 3PZ 0.03595 0.00000 0.00000 0.00000 0.02895 21 4 H 1S 0.00000 0.03457 0.01880 0.00627 0.00000 22 2S 0.00000 0.06579 0.01569 0.00523 0.00000 23 5 B 1S 0.00000 -0.00005 0.00004 0.00005 0.00000 24 2S 0.00000 0.00133 0.00238 0.00154 0.00000 25 2PX 0.00000 -0.00013 0.00015 -0.00287 0.00000 26 2PY 0.00000 -0.00125 0.00289 -0.00119 0.00000 27 2PZ 0.00021 0.00000 0.00000 0.00000 0.00059 28 3S 0.00000 0.00377 -0.00067 0.00082 0.00000 29 3PX 0.00000 0.00075 -0.00020 -0.00137 0.00000 30 3PY 0.00000 -0.00059 -0.00205 -0.00102 0.00000 31 3PZ 0.00059 0.00000 0.00000 0.00000 0.00077 32 6 H 1S 0.00000 0.00006 -0.00004 0.00013 0.00000 33 2S 0.00000 0.00050 -0.00048 0.00068 0.00000 34 7 N 1S 0.00000 0.00119 0.00178 0.00008 0.00000 35 2S 0.00000 -0.00783 -0.00850 -0.00123 0.00000 36 2PX 0.00000 0.00138 -0.00098 0.00632 0.00000 37 2PY 0.00000 0.00288 0.00024 0.00150 0.00000 38 2PZ 0.01568 0.00000 0.00000 0.00000 0.01273 39 3S 0.00000 -0.01886 -0.01585 -0.00254 0.00000 40 3PX 0.00000 0.00073 0.00097 0.00735 0.00000 41 3PY 0.00000 0.00645 -0.00080 0.00214 0.00000 42 3PZ 0.03830 0.00000 0.00000 0.00000 0.03349 43 8 H 1S 0.00000 -0.00408 -0.00109 0.00134 0.00000 44 2S 0.00000 -0.00469 -0.00026 0.00182 0.00000 45 9 N 1S 0.00000 0.00119 0.00002 0.00184 0.00000 46 2S 0.00000 -0.00783 -0.00007 -0.00966 0.00000 47 2PX 0.00000 -0.00011 0.00698 0.00005 0.00000 48 2PY 0.00000 0.00437 -0.00031 0.00034 0.00000 49 2PZ 0.01568 0.00000 0.00000 0.00000 0.01273 50 3S 0.00000 -0.01886 -0.00011 -0.01828 0.00000 51 3PX 0.00000 -0.00028 0.01031 0.00007 0.00000 52 3PY 0.00000 0.00746 -0.00042 -0.00029 0.00000 53 3PZ 0.03830 0.00000 0.00000 0.00000 0.03349 54 10 H 1S 0.00000 -0.00408 0.00094 -0.00069 0.00000 55 2S 0.00000 -0.00469 0.00087 0.00069 0.00000 56 11 N 1S 0.00000 -0.00004 -0.00015 -0.00005 0.00000 57 2S 0.00000 0.00039 0.00124 0.00041 0.00000 58 2PX 0.00000 -0.00021 -0.00012 0.00056 0.00000 59 2PY 0.00000 -0.00007 0.00056 -0.00016 0.00000 60 2PZ -0.00003 0.00000 0.00000 0.00000 -0.00058 61 3S 0.00000 0.00064 0.00469 0.00156 0.00000 62 3PX 0.00000 -0.00086 0.00033 0.00118 0.00000 63 3PY 0.00000 -0.00029 0.00118 -0.00009 0.00000 64 3PZ -0.00107 0.00000 0.00000 0.00000 -0.00372 65 12 H 1S 0.00000 0.00002 0.00003 0.00001 0.00000 66 2S 0.00000 0.00013 0.00001 0.00000 0.00000 21 22 23 24 25 21 4 H 1S 0.21842 22 2S 0.14565 0.24727 23 5 B 1S 0.00000 0.00000 2.05488 24 2S 0.00000 0.00018 -0.01070 0.21891 25 2PX 0.00000 0.00036 0.00000 0.00000 0.28316 26 2PY 0.00000 0.00029 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S 0.00006 0.00050 -0.01609 0.06728 0.00000 29 3PX 0.00011 0.00083 0.00000 0.00000 0.01366 30 3PY -0.00002 -0.00063 0.00000 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 6 H 1S 0.00000 0.00000 -0.00212 0.03144 0.00000 33 2S 0.00000 -0.00009 -0.00371 0.03206 0.00000 34 7 N 1S 0.00000 0.00014 0.00000 0.00000 0.00000 35 2S -0.00003 -0.00196 0.00000 -0.00001 0.00000 36 2PX -0.00014 -0.00695 0.00000 0.00000 -0.00001 37 2PY 0.00000 0.00002 0.00000 -0.00003 0.00000 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3S -0.00124 -0.00954 0.00001 -0.00107 0.00000 40 3PX -0.00328 -0.02239 0.00000 0.00000 -0.00067 41 3PY 0.00007 0.00020 0.00001 -0.00105 0.00000 42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8 H 1S -0.00001 -0.00088 0.00000 0.00000 0.00000 44 2S -0.00018 -0.00109 0.00000 0.00002 0.00000 45 9 N 1S 0.00000 0.00014 0.00000 -0.00063 -0.00203 46 2S -0.00003 -0.00196 -0.00025 0.00917 0.02586 47 2PX -0.00004 -0.00182 -0.00117 0.02280 0.03680 48 2PY -0.00010 -0.00511 -0.00045 0.00868 0.02568 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S -0.00124 -0.00954 -0.00304 0.02317 0.03749 51 3PX -0.00152 -0.00741 -0.00679 0.03728 0.01602 52 3PY -0.00170 -0.01477 -0.00176 0.01218 0.01758 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 10 H 1S -0.00001 -0.00088 0.00000 -0.00067 -0.00185 55 2S -0.00018 -0.00109 0.00025 -0.00334 -0.00629 56 11 N 1S 0.00000 0.00000 0.00000 -0.00063 -0.00203 57 2S 0.00000 0.00000 -0.00025 0.00917 0.02586 58 2PX 0.00000 0.00000 -0.00117 0.02280 0.03680 59 2PY 0.00000 0.00000 -0.00045 0.00868 0.02568 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 0.00012 -0.00304 0.02317 0.03749 62 3PX 0.00000 -0.00006 -0.00679 0.03728 0.01602 63 3PY 0.00000 -0.00002 -0.00176 0.01218 0.01758 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 12 H 1S 0.00000 0.00000 0.00000 -0.00067 -0.00185 66 2S 0.00000 0.00000 0.00025 -0.00334 -0.00629 26 27 28 29 30 26 2PY 0.33001 27 2PZ 0.00000 0.11502 28 3S 0.00000 0.00000 0.06412 29 3PX 0.00000 0.00000 0.00000 0.00942 30 3PY 0.01982 0.00000 0.00000 0.00000 0.03545 31 3PZ 0.00000 0.03595 0.00000 0.00000 0.00000 32 6 H 1S 0.09234 0.00000 0.03457 0.00000 0.02507 33 2S 0.09527 0.00000 0.06579 0.00000 0.02092 34 7 N 1S 0.00000 0.00000 -0.00004 0.00000 -0.00020 35 2S -0.00003 0.00000 0.00039 0.00000 0.00165 36 2PX 0.00000 0.00000 0.00000 0.00038 0.00000 37 2PY -0.00009 0.00000 -0.00028 0.00000 0.00047 38 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 39 3S -0.00188 0.00000 0.00064 0.00000 0.00626 40 3PX 0.00000 0.00000 0.00000 0.00088 0.00000 41 3PY -0.00080 0.00000 -0.00115 0.00000 0.00172 42 3PZ 0.00000 -0.00107 0.00000 0.00000 0.00000 43 8 H 1S 0.00000 0.00000 0.00002 0.00000 0.00004 44 2S 0.00004 0.00000 0.00013 0.00000 0.00002 45 9 N 1S -0.00085 0.00000 0.00119 0.00099 0.00087 46 2S 0.01083 0.00000 -0.00783 -0.00603 -0.00370 47 2PX 0.02338 0.00000 0.00512 0.00024 -0.00201 48 2PY 0.00051 0.00000 -0.00086 0.00443 0.00441 49 2PZ 0.00000 0.01568 0.00000 0.00000 0.00000 50 3S 0.01875 0.00000 -0.01886 -0.01162 -0.00677 51 3PX 0.01716 0.00000 0.01032 -0.00021 -0.00399 52 3PY -0.00694 0.00000 -0.00315 0.00464 0.00922 53 3PZ 0.00000 0.03830 0.00000 0.00000 0.00000 54 10 H 1S -0.00008 0.00000 -0.00408 0.00053 -0.00028 55 2S -0.00041 0.00000 -0.00469 0.00173 -0.00017 56 11 N 1S -0.00085 0.00000 0.00119 0.00099 0.00087 57 2S 0.01083 0.00000 -0.00783 -0.00603 -0.00370 58 2PX 0.02338 0.00000 0.00512 0.00024 -0.00201 59 2PY 0.00051 0.00000 -0.00086 0.00443 0.00441 60 2PZ 0.00000 0.01568 0.00000 0.00000 0.00000 61 3S 0.01875 0.00000 -0.01886 -0.01162 -0.00677 62 3PX 0.01716 0.00000 0.01032 -0.00021 -0.00399 63 3PY -0.00694 0.00000 -0.00315 0.00464 0.00922 64 3PZ 0.00000 0.03830 0.00000 0.00000 0.00000 65 12 H 1S -0.00008 0.00000 -0.00408 0.00053 -0.00028 66 2S -0.00041 0.00000 -0.00469 0.00173 -0.00017 31 32 33 34 35 31 3PZ 0.02895 32 6 H 1S 0.00000 0.21842 33 2S 0.00000 0.14565 0.24727 34 7 N 1S 0.00000 0.00000 0.00000 2.07065 35 2S 0.00000 0.00000 0.00000 -0.02633 0.38130 36 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PZ -0.00058 0.00000 0.00000 0.00000 0.00000 39 3S 0.00000 0.00000 0.00012 -0.04471 0.33113 40 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 3PY 0.00000 0.00000 -0.00008 0.00000 0.00000 42 3PZ -0.00372 0.00000 0.00000 0.00000 0.00000 43 8 H 1S 0.00000 0.00000 0.00000 -0.00192 0.02983 44 2S 0.00000 0.00000 0.00000 0.00008 0.00340 45 9 N 1S 0.00000 0.00000 0.00014 0.00000 0.00000 46 2S 0.00000 -0.00003 -0.00196 0.00000 -0.00001 47 2PX 0.00000 -0.00003 -0.00163 0.00000 -0.00001 48 2PY 0.00000 -0.00011 -0.00530 0.00000 -0.00002 49 2PZ 0.01273 0.00000 0.00000 0.00000 0.00000 50 3S 0.00000 -0.00124 -0.00954 0.00002 -0.00048 51 3PX 0.00000 -0.00002 -0.00347 0.00004 -0.00062 52 3PY 0.00000 -0.00319 -0.01871 0.00005 -0.00098 53 3PZ 0.03349 0.00000 0.00000 0.00000 0.00000 54 10 H 1S 0.00000 -0.00001 -0.00088 0.00000 0.00000 55 2S 0.00000 -0.00018 -0.00109 0.00000 0.00002 56 11 N 1S 0.00000 0.00000 0.00014 0.00000 0.00000 57 2S 0.00000 -0.00003 -0.00196 0.00000 -0.00001 58 2PX 0.00000 -0.00003 -0.00163 0.00000 -0.00001 59 2PY 0.00000 -0.00011 -0.00530 0.00000 -0.00002 60 2PZ 0.01273 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 -0.00124 -0.00954 0.00002 -0.00048 62 3PX 0.00000 -0.00002 -0.00347 0.00004 -0.00062 63 3PY 0.00000 -0.00319 -0.01871 0.00005 -0.00098 64 3PZ 0.03349 0.00000 0.00000 0.00000 0.00000 65 12 H 1S 0.00000 -0.00001 -0.00088 0.00000 0.00000 66 2S 0.00000 -0.00018 -0.00109 0.00000 0.00002 36 37 38 39 40 36 2PX 0.56526 37 2PY 0.00000 0.50098 38 2PZ 0.00000 0.00000 0.57116 39 3S 0.00000 0.00000 0.00000 0.50305 40 3PX 0.14883 0.00000 0.00000 0.00000 0.15124 41 3PY 0.00000 0.13351 0.00000 0.00000 0.00000 42 3PZ 0.00000 0.00000 0.23637 0.00000 0.00000 43 8 H 1S 0.00000 0.09878 0.00000 0.04188 0.00000 44 2S 0.00000 0.03110 0.00000 -0.00461 0.00000 45 9 N 1S 0.00000 0.00000 0.00000 0.00002 0.00000 46 2S -0.00001 -0.00002 0.00000 -0.00048 -0.00018 47 2PX -0.00001 -0.00002 0.00000 -0.00107 -0.00051 48 2PY -0.00002 -0.00007 0.00000 -0.00069 0.00035 49 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 50 3S 0.00019 -0.00196 0.00000 -0.00331 0.00110 51 3PX -0.00036 -0.00034 0.00000 -0.00499 -0.00047 52 3PY 0.00068 -0.00278 0.00000 -0.00279 0.00326 53 3PZ 0.00000 0.00000 -0.00097 0.00000 0.00000 54 10 H 1S 0.00000 0.00000 0.00000 0.00005 0.00009 55 2S 0.00004 0.00009 0.00000 0.00053 0.00058 56 11 N 1S 0.00000 0.00000 0.00000 0.00002 0.00000 57 2S -0.00001 -0.00002 0.00000 -0.00048 -0.00018 58 2PX -0.00001 -0.00002 0.00000 -0.00107 -0.00051 59 2PY -0.00002 -0.00007 0.00000 -0.00069 0.00035 60 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 61 3S 0.00019 -0.00196 0.00000 -0.00331 0.00110 62 3PX -0.00036 -0.00034 0.00000 -0.00499 -0.00047 63 3PY 0.00068 -0.00278 0.00000 -0.00279 0.00326 64 3PZ 0.00000 0.00000 -0.00097 0.00000 0.00000 65 12 H 1S 0.00000 0.00000 0.00000 0.00005 0.00009 66 2S 0.00004 0.00009 0.00000 0.00053 0.00058 41 42 43 44 45 41 3PY 0.13550 42 3PZ 0.00000 0.36468 43 8 H 1S 0.08394 0.00000 0.22085 44 2S 0.04423 0.00000 0.06625 0.05221 45 9 N 1S 0.00008 0.00000 0.00000 0.00000 2.07065 46 2S -0.00142 0.00000 0.00000 0.00002 -0.02633 47 2PX -0.00066 0.00000 0.00000 0.00002 0.00000 48 2PY -0.00198 0.00000 0.00000 0.00010 0.00000 49 2PZ 0.00000 -0.00097 0.00000 0.00000 0.00000 50 3S -0.00888 0.00000 0.00005 0.00053 -0.04471 51 3PX -0.00135 0.00000 0.00000 0.00013 0.00000 52 3PY -0.00734 0.00000 0.00015 0.00118 0.00000 53 3PZ 0.00000 -0.00742 0.00000 0.00000 0.00000 54 10 H 1S 0.00006 0.00000 0.00000 0.00000 -0.00192 55 2S 0.00073 0.00000 0.00000 -0.00007 0.00008 56 11 N 1S 0.00008 0.00000 0.00000 0.00000 0.00000 57 2S -0.00142 0.00000 0.00000 0.00002 0.00000 58 2PX -0.00066 0.00000 0.00000 0.00002 0.00000 59 2PY -0.00198 0.00000 0.00000 0.00010 0.00000 60 2PZ 0.00000 -0.00097 0.00000 0.00000 0.00000 61 3S -0.00888 0.00000 0.00005 0.00053 0.00002 62 3PX -0.00135 0.00000 0.00000 0.00013 0.00008 63 3PY -0.00734 0.00000 0.00015 0.00118 0.00000 64 3PZ 0.00000 -0.00742 0.00000 0.00000 0.00000 65 12 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 66 2S 0.00073 0.00000 0.00000 -0.00007 0.00000 46 47 48 49 50 46 2S 0.38130 47 2PX 0.00000 0.51705 48 2PY 0.00000 0.00000 0.54919 49 2PZ 0.00000 0.00000 0.00000 0.57116 50 3S 0.33113 0.00000 0.00000 0.00000 0.50305 51 3PX 0.00000 0.13734 0.00000 0.00000 0.00000 52 3PY 0.00000 0.00000 0.14500 0.00000 0.00000 53 3PZ 0.00000 0.00000 0.00000 0.23637 0.00000 54 10 H 1S 0.02983 0.07408 0.02469 0.00000 0.04188 55 2S 0.00340 0.02332 0.00777 0.00000 -0.00461 56 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00002 57 2S -0.00001 -0.00003 0.00000 0.00000 -0.00048 58 2PX -0.00003 -0.00012 0.00000 0.00000 -0.00177 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 61 3S -0.00048 -0.00177 0.00000 0.00000 -0.00331 62 3PX -0.00160 -0.00334 0.00000 0.00000 -0.00778 63 3PY 0.00000 0.00000 0.00055 0.00000 0.00000 64 3PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 65 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 66 2S 0.00002 0.00012 0.00000 0.00000 0.00053 51 52 53 54 55 51 3PX 0.13944 52 3PY 0.00000 0.14730 53 3PZ 0.00000 0.00000 0.36468 54 10 H 1S 0.06296 0.02099 0.00000 0.22085 55 2S 0.03317 0.01106 0.00000 0.06625 0.05221 56 11 N 1S 0.00008 0.00000 0.00000 0.00000 0.00000 57 2S -0.00160 0.00000 0.00000 0.00000 0.00002 58 2PX -0.00334 0.00000 0.00000 0.00000 0.00012 59 2PY 0.00000 0.00055 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 -0.00097 0.00000 0.00000 61 3S -0.00778 0.00000 0.00000 0.00005 0.00053 62 3PX -0.00983 0.00000 0.00000 0.00013 0.00126 63 3PY 0.00000 0.00392 0.00000 0.00001 0.00005 64 3PZ 0.00000 0.00000 -0.00742 0.00000 0.00000 65 12 H 1S 0.00013 0.00001 0.00000 0.00000 0.00000 66 2S 0.00126 0.00005 0.00000 0.00000 -0.00007 56 57 58 59 60 56 11 N 1S 2.07065 57 2S -0.02633 0.38130 58 2PX 0.00000 0.00000 0.51705 59 2PY 0.00000 0.00000 0.00000 0.54919 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.57116 61 3S -0.04471 0.33113 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.13734 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.14500 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.23637 65 12 H 1S -0.00192 0.02983 0.07408 0.02469 0.00000 66 2S 0.00008 0.00340 0.02332 0.00777 0.00000 61 62 63 64 65 61 3S 0.50305 62 3PX 0.00000 0.13944 63 3PY 0.00000 0.00000 0.14730 64 3PZ 0.00000 0.00000 0.00000 0.36468 65 12 H 1S 0.04188 0.06296 0.02099 0.00000 0.22085 66 2S -0.00461 0.03317 0.01106 0.00000 0.06625 66 66 2S 0.05221 Gross orbital populations: 1 1 1 B 1S 1.99598 2 2S 0.56172 3 2PX 0.63804 4 2PY 0.60241 5 2PZ 0.25941 6 3S 0.17850 7 3PX 0.08662 8 3PY 0.03119 9 3PZ 0.15573 10 2 H 1S 0.53608 11 2S 0.52130 12 3 B 1S 1.99598 13 2S 0.56172 14 2PX 0.63804 15 2PY 0.60241 16 2PZ 0.25941 17 3S 0.17850 18 3PX 0.08662 19 3PY 0.03119 20 3PZ 0.15573 21 4 H 1S 0.53608 22 2S 0.52130 23 5 B 1S 1.99598 24 2S 0.56172 25 2PX 0.58460 26 2PY 0.65585 27 2PZ 0.25941 28 3S 0.17850 29 3PX 0.00347 30 3PY 0.11434 31 3PZ 0.15573 32 6 H 1S 0.53608 33 2S 0.52130 34 7 N 1S 1.99707 35 2S 0.76927 36 2PX 0.89520 37 2PY 0.81552 38 2PZ 0.86180 39 3S 0.86204 40 3PX 0.40884 41 3PY 0.40653 42 3PZ 0.72305 43 8 H 1S 0.52541 44 2S 0.16829 45 9 N 1S 1.99707 46 2S 0.76927 47 2PX 0.83544 48 2PY 0.87528 49 2PZ 0.86180 50 3S 0.86204 51 3PX 0.40711 52 3PY 0.40826 53 3PZ 0.72305 54 10 H 1S 0.52541 55 2S 0.16829 56 11 N 1S 1.99707 57 2S 0.76927 58 2PX 0.83544 59 2PY 0.87528 60 2PZ 0.86180 61 3S 0.86204 62 3PX 0.40711 63 3PY 0.40826 64 3PZ 0.72305 65 12 H 1S 0.52541 66 2S 0.16829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.359763 0.391649 0.000754 0.001684 0.000754 0.001684 2 H 0.391649 0.756993 0.001684 -0.000090 0.001684 -0.000090 3 B 0.000754 0.001684 3.359763 0.391649 0.000754 0.001684 4 H 0.001684 -0.000090 0.391649 0.756993 0.001684 -0.000090 5 B 0.000754 0.001684 0.000754 0.001684 3.359763 0.391649 6 H 0.001684 -0.000090 0.001684 -0.000090 0.391649 0.756993 7 N 0.396045 -0.045094 0.396045 -0.045094 -0.000319 0.000046 8 H -0.019359 -0.002157 -0.019359 -0.002157 0.000267 0.000001 9 N -0.000319 0.000046 0.396045 -0.045094 0.396045 -0.045094 10 H 0.000267 0.000001 -0.019359 -0.002157 -0.019359 -0.002157 11 N 0.396045 -0.045094 -0.000319 0.000046 0.396045 -0.045094 12 H -0.019359 -0.002157 0.000267 0.000001 -0.019359 -0.002157 7 8 9 10 11 12 1 B 0.396045 -0.019359 -0.000319 0.000267 0.396045 -0.019359 2 H -0.045094 -0.002157 0.000046 0.000001 -0.045094 -0.002157 3 B 0.396045 -0.019359 0.396045 -0.019359 -0.000319 0.000267 4 H -0.045094 -0.002157 -0.045094 -0.002157 0.000046 0.000001 5 B -0.000319 0.000267 0.396045 -0.019359 0.396045 -0.019359 6 H 0.000046 0.000001 -0.045094 -0.002157 -0.045094 -0.002157 7 N 6.801400 0.326703 -0.047387 0.002179 -0.047387 0.002179 8 H 0.326703 0.405555 0.002179 -0.000076 0.002179 -0.000076 9 N -0.047387 0.002179 6.801400 0.326703 -0.047387 0.002179 10 H 0.002179 -0.000076 0.326703 0.405555 0.002179 -0.000076 11 N -0.047387 0.002179 -0.047387 0.002179 6.801400 0.326703 12 H 0.002179 -0.000076 0.002179 -0.000076 0.326703 0.405555 Mulliken charges: 1 1 B 0.490392 2 H -0.057375 3 B 0.490392 4 H -0.057375 5 B 0.490392 6 H -0.057375 7 N -0.739317 8 H 0.306300 9 N -0.739317 10 H 0.306300 11 N -0.739317 12 H 0.306300 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.433017 3 B 0.433017 5 B 0.433017 7 N -0.433017 9 N -0.433017 11 N -0.433017 APT charges: 1 1 B 0.866910 2 H -0.209190 3 B 0.866910 4 H -0.209190 5 B 0.866898 6 H -0.209189 7 N -0.862656 8 H 0.204897 9 N -0.862615 10 H 0.204891 11 N -0.862615 12 H 0.204891 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.657721 3 B 0.657721 5 B 0.657709 7 N -0.657760 9 N -0.657724 11 N -0.657724 Electronic spatial extent (au): = 476.7075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3595 YY= -33.3595 ZZ= -37.1983 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2796 YY= 1.2796 ZZ= -2.5592 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.7216 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.7216 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.7419 YYYY= -303.7419 ZZZZ= -36.8647 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2473 XXZZ= -62.0883 YYZZ= -62.0883 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977460092160D+02 E-N=-9.601704887958D+02 KE= 2.413076028377D+02 Symmetry A1 KE= 1.518647383748D+02 Symmetry A2 KE= 2.949402915277D+00 Symmetry B1 KE= 8.125434139442D+01 Symmetry B2 KE= 5.239120153239D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.309724 22.049225 2 (E')--O -14.309724 22.049225 3 (A1')--O -14.309706 22.050738 4 (A1')--O -6.750428 10.842739 5 (E')--O -6.750398 10.845677 6 (E')--O -6.750398 10.845677 7 (A1')--O -0.893678 1.824175 8 (E')--O -0.839161 1.972800 9 (E')--O -0.839161 1.972800 10 (A1')--O -0.557828 1.280807 11 (E')--O -0.530466 1.482109 12 (E')--O -0.530466 1.482109 13 (E')--O -0.438632 1.487037 14 (E')--O -0.438632 1.487037 15 (A2')--O -0.437708 1.602159 16 (A1')--O -0.388793 0.908899 17 (A2")--O -0.363370 1.144859 18 (E')--O -0.322080 1.188164 19 (E')--O -0.322080 1.188164 20 (E")--O -0.276862 1.474701 21 (E")--O -0.276862 1.474701 22 (E")--V 0.024670 1.066287 23 (E")--V 0.024670 1.066287 24 (A1')--V 0.088610 1.013779 25 (E')--V 0.117780 1.060721 26 (E')--V 0.117780 1.060721 27 (A2")--V 0.124614 1.406978 28 (A1')--V 0.171586 1.091607 29 (E')--V 0.196791 1.109591 30 (E')--V 0.196791 1.109591 31 (A2')--V 0.246879 0.748366 32 (E')--V 0.272971 1.073434 33 (E')--V 0.272971 1.073434 34 (A1')--V 0.292701 1.012929 35 (E')--V 0.350163 1.627503 36 (E')--V 0.350163 1.627503 37 (A2")--V 0.420973 1.609724 38 (E')--V 0.467724 1.286349 39 (E')--V 0.467724 1.286349 40 (E")--V 0.485097 1.546255 41 (E")--V 0.485097 1.546255 42 (A1')--V 0.524845 1.397897 43 (E')--V 0.584204 2.430853 44 (E')--V 0.584204 2.430853 45 (A1')--V 0.661965 3.301680 46 (A2')--V 0.706611 3.253541 47 (E")--V 0.792874 2.879144 48 (E")--V 0.792874 2.879144 49 (E')--V 0.813518 2.677376 50 (E')--V 0.813518 2.677376 51 (A2")--V 0.890035 2.874693 52 (A1')--V 0.914914 3.297838 53 (E')--V 0.938018 2.488465 54 (E')--V 0.938018 2.488465 55 (E')--V 0.948997 3.173338 56 (E')--V 0.948997 3.173338 57 (A1')--V 1.000386 2.233041 58 (E')--V 1.157070 2.779362 59 (E')--V 1.157070 2.779362 60 (A1')--V 1.171046 2.550132 61 (A2')--V 1.189685 2.963621 62 (E')--V 1.366330 2.629812 63 (E')--V 1.366330 2.629812 64 (A1')--V 1.481351 2.957542 65 (E')--V 1.587698 3.458202 66 (E')--V 1.587698 3.458202 Total kinetic energy from orbitals= 2.413076028377D+02 Exact polarizability: 60.980 0.000 60.979 0.000 0.000 25.081 Approx polarizability: 80.903 0.000 80.903 0.000 0.000 31.870 ******************************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: borazine frequency and mos Storage needed: 13578 in NPA, 17775 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99914 -6.65707 2 B 1 S Val( 2S) 0.62130 0.07303 3 B 1 S Ryd( 3S) 0.00112 0.59833 4 B 1 px Val( 2p) 0.70163 0.18650 5 B 1 px Ryd( 3p) 0.00399 0.56330 6 B 1 py Val( 2p) 0.56058 0.18479 7 B 1 py Ryd( 3p) 0.00477 0.48194 8 B 1 pz Val( 2p) 0.37772 0.00962 9 B 1 pz Ryd( 3p) 0.00059 0.43934 10 H 2 S Val( 1S) 1.06965 0.00839 11 H 2 S Ryd( 2S) 0.00026 0.71881 12 B 3 S Cor( 1S) 1.99914 -6.65707 13 B 3 S Val( 2S) 0.62130 0.07303 14 B 3 S Ryd( 3S) 0.00112 0.59833 15 B 3 px Val( 2p) 0.70163 0.18650 16 B 3 px Ryd( 3p) 0.00399 0.56330 17 B 3 py Val( 2p) 0.56058 0.18479 18 B 3 py Ryd( 3p) 0.00477 0.48194 19 B 3 pz Val( 2p) 0.37772 0.00962 20 B 3 pz Ryd( 3p) 0.00059 0.43934 21 H 4 S Val( 1S) 1.06965 0.00839 22 H 4 S Ryd( 2S) 0.00026 0.71881 23 B 5 S Cor( 1S) 1.99914 -6.65707 24 B 5 S Val( 2S) 0.62130 0.07303 25 B 5 S Ryd( 3S) 0.00112 0.59833 26 B 5 px Val( 2p) 0.49005 0.18394 27 B 5 px Ryd( 3p) 0.00516 0.44127 28 B 5 py Val( 2p) 0.77216 0.18735 29 B 5 py Ryd( 3p) 0.00360 0.60397 30 B 5 pz Val( 2p) 0.37772 0.00962 31 B 5 pz Ryd( 3p) 0.00059 0.43934 32 H 6 S Val( 1S) 1.06965 0.00839 33 H 6 S Ryd( 2S) 0.00026 0.71881 34 N 7 S Cor( 1S) 1.99927 -14.12453 35 N 7 S Val( 2S) 1.37761 -0.59161 36 N 7 S Ryd( 3S) 0.00014 1.41774 37 N 7 px Val( 2p) 1.60178 -0.28992 38 N 7 px Ryd( 3p) 0.00069 1.08022 39 N 7 py Val( 2p) 1.48739 -0.23133 40 N 7 py Ryd( 3p) 0.00254 1.24454 41 N 7 pz Val( 2p) 1.62162 -0.22631 42 N 7 pz Ryd( 3p) 0.00007 0.81862 43 H 8 S Val( 1S) 0.56685 0.16481 44 H 8 S Ryd( 2S) 0.00127 0.61673 45 N 9 S Cor( 1S) 1.99927 -14.12453 46 N 9 S Val( 2S) 1.37761 -0.59161 47 N 9 S Ryd( 3S) 0.00014 1.41774 48 N 9 px Val( 2p) 1.51599 -0.24598 49 N 9 px Ryd( 3p) 0.00208 1.20346 50 N 9 py Val( 2p) 1.57319 -0.27528 51 N 9 py Ryd( 3p) 0.00116 1.12130 52 N 9 pz Val( 2p) 1.62162 -0.22631 53 N 9 pz Ryd( 3p) 0.00007 0.81862 54 H 10 S Val( 1S) 0.56685 0.16481 55 H 10 S Ryd( 2S) 0.00127 0.61673 56 N 11 S Cor( 1S) 1.99927 -14.12453 57 N 11 S Val( 2S) 1.37761 -0.59161 58 N 11 S Ryd( 3S) 0.00014 1.41774 59 N 11 px Val( 2p) 1.51599 -0.24598 60 N 11 px Ryd( 3p) 0.00208 1.20346 61 N 11 py Val( 2p) 1.57319 -0.27528 62 N 11 py Ryd( 3p) 0.00116 1.12130 63 N 11 pz Val( 2p) 1.62162 -0.22631 64 N 11 pz Ryd( 3p) 0.00007 0.81862 65 H 12 S Val( 1S) 0.56685 0.16481 66 H 12 S Ryd( 2S) 0.00127 0.61673 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.72916 1.99914 2.26124 0.01046 4.27084 H 2 -0.06991 0.00000 1.06965 0.00026 1.06991 B 3 0.72916 1.99914 2.26124 0.01046 4.27084 H 4 -0.06991 0.00000 1.06965 0.00026 1.06991 B 5 0.72916 1.99914 2.26124 0.01046 4.27084 H 6 -0.06991 0.00000 1.06965 0.00026 1.06991 N 7 -1.09113 1.99927 6.08841 0.00344 8.09113 H 8 0.43188 0.00000 0.56685 0.00127 0.56812 N 9 -1.09113 1.99927 6.08841 0.00344 8.09113 H 10 0.43188 0.00000 0.56685 0.00127 0.56812 N 11 -1.09113 1.99927 6.08841 0.00344 8.09113 H 12 0.43188 0.00000 0.56685 0.00127 0.56812 ======================================================================= * Total * 0.00000 11.99523 29.95845 0.04632 42.00000 Natural Population -------------------------------------------------------- Core 11.99523 ( 99.9603% of 12) Valence 29.95845 ( 99.8615% of 30) Natural Minimal Basis 41.95368 ( 99.8897% of 42) Natural Rydberg Basis 0.04632 ( 0.1103% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.62)2p( 1.64)3p( 0.01) H 2 1S( 1.07) B 3 [core]2S( 0.62)2p( 1.64)3p( 0.01) H 4 1S( 1.07) B 5 [core]2S( 0.62)2p( 1.64)3p( 0.01) H 6 1S( 1.07) N 7 [core]2S( 1.38)2p( 4.71) H 8 1S( 0.57) N 9 [core]2S( 1.38)2p( 4.71) H 10 1S( 0.57) N 11 [core]2S( 1.38)2p( 4.71) H 12 1S( 0.57) 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 40.68527 1.31473 6 12 0 3 3 3 0.03 2(2) 1.90 40.68527 1.31473 6 12 0 3 3 3 0.03 3(1) 1.80 41.27715 0.72285 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99523 ( 99.960% of 12) Valence Lewis 29.28192 ( 97.606% of 30) ================== ============================ Total Lewis 41.27715 ( 98.279% of 42) ----------------------------------------------------- Valence non-Lewis 0.69304 ( 1.650% of 42) Rydberg non-Lewis 0.02981 ( 0.071% of 42) ================== ============================ Total non-Lewis 0.72285 ( 1.721% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98694) BD ( 1) B 1 - H 2 ( 46.31%) 0.6805* B 1 s( 37.76%)p 1.65( 62.24%) -0.0006 0.6143 -0.0162 0.6828 -0.0255 0.3942 -0.0147 0.0000 0.0000 ( 53.69%) 0.7328* H 2 s(100.00%) 1.0000 0.0004 2. (1.98446) BD ( 1) B 1 - N 7 ( 23.68%) 0.4867* B 1 s( 31.17%)p 2.21( 68.83%) -0.0003 0.5579 0.0207 -0.7280 -0.0214 0.3932 0.0579 0.0000 0.0000 ( 76.32%) 0.8736* N 7 s( 38.55%)p 1.59( 61.45%) 0.0000 0.6209 -0.0027 0.7071 0.0007 -0.3379 0.0179 0.0000 0.0000 3. (1.98446) BD ( 1) B 1 - N 11 ( 23.68%) 0.4867* B 1 s( 31.17%)p 2.21( 68.83%) -0.0003 0.5579 0.0207 -0.0235 0.0395 -0.8270 -0.0474 0.0000 0.0000 ( 76.32%) 0.8736* N 11 s( 38.55%)p 1.59( 61.45%) 0.0000 0.6209 -0.0027 0.0609 0.0158 0.7813 -0.0084 0.0000 0.0000 4. (1.81892) BD ( 2) B 1 - N 11 ( 12.04%) 0.3471* B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0341 ( 87.96%) 0.9378* N 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 5. (1.98694) BD ( 1) B 3 - H 4 ( 46.31%) 0.6805* B 3 s( 37.76%)p 1.65( 62.24%) -0.0006 0.6143 -0.0162 -0.6828 0.0255 0.3942 -0.0147 0.0000 0.0000 ( 53.69%) 0.7328* H 4 s(100.00%) 1.0000 0.0004 6. (1.98446) BD ( 1) B 3 - N 7 ( 23.68%) 0.4867* B 3 s( 31.17%)p 2.21( 68.83%) 0.0003 -0.5579 -0.0207 -0.7280 -0.0214 -0.3932 -0.0579 0.0000 0.0000 ( 76.32%) 0.8736* N 7 s( 38.55%)p 1.59( 61.45%) 0.0000 -0.6209 0.0027 0.7071 0.0007 0.3379 -0.0179 0.0000 0.0000 7. (1.81892) BD ( 2) B 3 - N 7 ( 12.04%) 0.3471* B 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0341 ( 87.96%) 0.9378* N 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 8. (1.98446) BD ( 1) B 3 - N 9 ( 23.68%) 0.4867* B 3 s( 31.17%)p 2.21( 68.83%) -0.0003 0.5579 0.0207 0.0235 -0.0395 -0.8270 -0.0474 0.0000 0.0000 ( 76.32%) 0.8736* N 9 s( 38.55%)p 1.59( 61.45%) 0.0000 0.6209 -0.0027 -0.0609 -0.0158 0.7813 -0.0084 0.0000 0.0000 9. (1.98694) BD ( 1) B 5 - H 6 ( 46.31%) 0.6805* B 5 s( 37.76%)p 1.65( 62.24%) -0.0006 0.6143 -0.0162 0.0000 0.0000 -0.7884 0.0295 0.0000 0.0000 ( 53.69%) 0.7328* H 6 s(100.00%) 1.0000 0.0004 10. (1.98446) BD ( 1) B 5 - N 9 ( 23.68%) 0.4867* B 5 s( 31.17%)p 2.21( 68.83%) -0.0003 0.5579 0.0207 -0.7045 -0.0608 0.4339 -0.0104 0.0000 0.0000 ( 76.32%) 0.8736* N 9 s( 38.55%)p 1.59( 61.45%) 0.0000 0.6209 -0.0027 0.6462 -0.0152 -0.4434 -0.0095 0.0000 0.0000 11. (1.81892) BD ( 2) B 5 - N 9 ( 12.04%) 0.3471* B 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0341 ( 87.96%) 0.9378* N 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 12. (1.98446) BD ( 1) B 5 - N 11 ( 23.68%) 0.4867* B 5 s( 31.17%)p 2.21( 68.83%) 0.0003 -0.5579 -0.0207 -0.7045 -0.0608 -0.4339 0.0104 0.0000 0.0000 ( 76.32%) 0.8736* N 11 s( 38.55%)p 1.59( 61.45%) 0.0000 -0.6209 0.0027 0.6462 -0.0152 0.4434 0.0095 0.0000 0.0000 13. (1.98586) BD ( 1) N 7 - H 8 ( 71.91%) 0.8480* N 7 s( 22.82%)p 3.38( 77.18%) -0.0002 0.4777 0.0072 0.0000 0.0000 0.8784 0.0132 0.0000 0.0000 ( 28.09%) 0.5300* H 8 s(100.00%) 1.0000 -0.0005 14. (1.98586) BD ( 1) N 9 - H 10 ( 71.91%) 0.8480* N 9 s( 22.82%)p 3.38( 77.18%) 0.0002 -0.4777 -0.0072 0.7607 0.0114 0.4392 0.0066 0.0000 0.0000 ( 28.09%) 0.5300* H 10 s(100.00%) -1.0000 0.0005 15. (1.98586) BD ( 1) N 11 - H 12 ( 71.91%) 0.8480* N 11 s( 22.82%)p 3.38( 77.18%) -0.0002 0.4777 0.0072 0.7607 0.0114 -0.4392 -0.0066 0.0000 0.0000 ( 28.09%) 0.5300* H 12 s(100.00%) 1.0000 -0.0005 16. (1.99914) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0007 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 17. (1.99914) CR ( 1) B 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0007 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 18. (1.99914) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0007 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 19. (1.99928) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 20. (1.99928) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 21. (1.99928) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 22. (0.00292) RY*( 1) B 1 s( 0.33%)p99.99( 99.67%) 0.0000 0.0057 0.0567 0.0295 0.8641 0.0170 0.4989 0.0000 0.0000 23. (0.00255) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0430 -0.4981 -0.0745 0.8628 0.0000 0.0000 24. (0.00061) RY*( 3) B 1 s( 99.58%)p 0.00( 0.42%) 0.0000 -0.0136 0.9978 0.0250 -0.0499 0.0144 -0.0288 0.0000 0.0000 25. (0.00010) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0341 0.9994 26. (0.00026) RY*( 1) H 2 s(100.00%) -0.0004 1.0000 27. (0.00292) RY*( 1) B 3 s( 0.33%)p99.99( 99.67%) 0.0000 0.0057 0.0567 -0.0295 -0.8641 0.0170 0.4989 0.0000 0.0000 28. (0.00255) RY*( 2) B 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0430 0.4981 -0.0745 0.8628 0.0000 0.0000 29. (0.00061) RY*( 3) B 3 s( 99.58%)p 0.00( 0.42%) 0.0000 -0.0136 0.9978 -0.0250 0.0499 0.0144 -0.0288 0.0000 0.0000 30. (0.00010) RY*( 4) B 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0341 0.9994 31. (0.00026) RY*( 1) H 4 s(100.00%) -0.0004 1.0000 32. (0.00292) RY*( 1) B 5 s( 0.33%)p99.99( 99.67%) 0.0000 0.0057 0.0567 0.0000 0.0000 -0.0340 -0.9978 0.0000 0.0000 33. (0.00255) RY*( 2) B 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0860 0.9963 0.0000 0.0000 0.0000 0.0000 34. (0.00061) RY*( 3) B 5 s( 99.58%)p 0.00( 0.42%) 0.0000 -0.0136 0.9978 0.0000 0.0000 -0.0289 0.0576 0.0000 0.0000 35. (0.00010) RY*( 4) B 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0341 0.9994 36. (0.00026) RY*( 1) H 6 s(100.00%) -0.0004 1.0000 37. (0.00142) RY*( 1) N 7 s( 0.37%)p99.99( 99.63%) 0.0000 0.0285 0.0537 0.0000 0.0000 -0.0009 -0.9982 0.0000 0.0000 38. (0.00069) RY*( 2) N 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0009 1.0000 0.0000 0.0000 0.0000 0.0000 39. (0.00007) RY*( 3) N 7 s( 0.00%)p 1.00(100.00%) 40. (0.00004) RY*( 4) N 7 s( 99.71%)p 0.00( 0.29%) 41. (0.00127) RY*( 1) H 8 s(100.00%) 0.0005 1.0000 42. (0.00142) RY*( 1) N 9 s( 0.37%)p99.99( 99.63%) 0.0000 0.0285 0.0537 0.0008 0.8644 0.0005 0.4991 0.0000 0.0000 43. (0.00069) RY*( 2) N 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0005 -0.5000 -0.0008 0.8660 0.0000 0.0000 44. (0.00007) RY*( 3) N 9 s( 0.00%)p 1.00(100.00%) 45. (0.00004) RY*( 4) N 9 s( 99.71%)p 0.00( 0.29%) 46. (0.00127) RY*( 1) H 10 s(100.00%) 0.0005 1.0000 47. (0.00142) RY*( 1) N 11 s( 0.37%)p99.99( 99.63%) 0.0000 0.0285 0.0537 -0.0008 -0.8644 0.0005 0.4991 0.0000 0.0000 48. (0.00069) RY*( 2) N 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0005 0.5000 -0.0008 0.8660 0.0000 0.0000 49. (0.00007) RY*( 3) N 11 s( 0.00%)p 1.00(100.00%) 50. (0.00004) RY*( 4) N 11 s( 99.71%)p 0.00( 0.29%) 51. (0.00127) RY*( 1) H 12 s(100.00%) 0.0005 1.0000 52. (0.00602) BD*( 1) B 1 - H 2 ( 53.69%) 0.7328* B 1 s( 37.76%)p 1.65( 62.24%) -0.0006 0.6143 -0.0162 0.6828 -0.0255 0.3942 -0.0147 0.0000 0.0000 ( 46.31%) -0.6805* H 2 s(100.00%) 1.0000 0.0004 53. (0.01576) BD*( 1) B 1 - N 7 ( 76.32%) 0.8736* B 1 s( 31.17%)p 2.21( 68.83%) -0.0003 0.5579 0.0207 -0.7280 -0.0214 0.3932 0.0579 0.0000 0.0000 ( 23.68%) -0.4867* N 7 s( 38.55%)p 1.59( 61.45%) 0.0000 0.6209 -0.0027 0.7071 0.0007 -0.3379 0.0179 0.0000 0.0000 54. (0.01576) BD*( 1) B 1 - N 11 ( 76.32%) 0.8736* B 1 s( 31.17%)p 2.21( 68.83%) -0.0003 0.5579 0.0207 -0.0235 0.0395 -0.8270 -0.0474 0.0000 0.0000 ( 23.68%) -0.4867* N 11 s( 38.55%)p 1.59( 61.45%) 0.0000 0.6209 -0.0027 0.0609 0.0158 0.7813 -0.0084 0.0000 0.0000 55. (0.18091) BD*( 2) B 1 - N 11 ( 87.96%) 0.9378* B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0341 ( 12.04%) -0.3471* N 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 56. (0.00602) BD*( 1) B 3 - H 4 ( 53.69%) 0.7328* B 3 s( 37.76%)p 1.65( 62.24%) -0.0006 0.6143 -0.0162 -0.6828 0.0255 0.3942 -0.0147 0.0000 0.0000 ( 46.31%) -0.6805* H 4 s(100.00%) 1.0000 0.0004 57. (0.01576) BD*( 1) B 3 - N 7 ( 76.32%) 0.8736* B 3 s( 31.17%)p 2.21( 68.83%) 0.0003 -0.5579 -0.0207 -0.7280 -0.0214 -0.3932 -0.0579 0.0000 0.0000 ( 23.68%) -0.4867* N 7 s( 38.55%)p 1.59( 61.45%) 0.0000 -0.6209 0.0027 0.7071 0.0007 0.3379 -0.0179 0.0000 0.0000 58. (0.18091) BD*( 2) B 3 - N 7 ( 87.96%) 0.9378* B 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0341 ( 12.04%) -0.3471* N 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 59. (0.01576) BD*( 1) B 3 - N 9 ( 76.32%) 0.8736* B 3 s( 31.17%)p 2.21( 68.83%) -0.0003 0.5579 0.0207 0.0235 -0.0395 -0.8270 -0.0474 0.0000 0.0000 ( 23.68%) -0.4867* N 9 s( 38.55%)p 1.59( 61.45%) 0.0000 0.6209 -0.0027 -0.0609 -0.0158 0.7813 -0.0084 0.0000 0.0000 60. (0.00602) BD*( 1) B 5 - H 6 ( 53.69%) 0.7328* B 5 s( 37.76%)p 1.65( 62.24%) -0.0006 0.6143 -0.0162 0.0000 0.0000 -0.7884 0.0295 0.0000 0.0000 ( 46.31%) -0.6805* H 6 s(100.00%) 1.0000 0.0004 61. (0.01576) BD*( 1) B 5 - N 9 ( 76.32%) 0.8736* B 5 s( 31.17%)p 2.21( 68.83%) -0.0003 0.5579 0.0207 -0.7045 -0.0608 0.4339 -0.0104 0.0000 0.0000 ( 23.68%) -0.4867* N 9 s( 38.55%)p 1.59( 61.45%) 0.0000 0.6209 -0.0027 0.6462 -0.0152 -0.4434 -0.0095 0.0000 0.0000 62. (0.18091) BD*( 2) B 5 - N 9 ( 87.96%) 0.9378* B 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0341 ( 12.04%) -0.3471* N 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 63. (0.01576) BD*( 1) B 5 - N 11 ( 76.32%) 0.8736* B 5 s( 31.17%)p 2.21( 68.83%) 0.0003 -0.5579 -0.0207 -0.7045 -0.0608 -0.4339 0.0104 0.0000 0.0000 ( 23.68%) -0.4867* N 11 s( 38.55%)p 1.59( 61.45%) 0.0000 -0.6209 0.0027 0.6462 -0.0152 0.4434 0.0095 0.0000 0.0000 64. (0.01257) BD*( 1) N 7 - H 8 ( 28.09%) 0.5300* N 7 s( 22.82%)p 3.38( 77.18%) 0.0002 -0.4777 -0.0072 0.0000 0.0000 -0.8784 -0.0132 0.0000 0.0000 ( 71.91%) -0.8480* H 8 s(100.00%) -1.0000 0.0005 65. (0.01257) BD*( 1) N 9 - H 10 ( 28.09%) 0.5300* N 9 s( 22.82%)p 3.38( 77.18%) -0.0002 0.4777 0.0072 -0.7607 -0.0114 -0.4392 -0.0066 0.0000 0.0000 ( 71.91%) -0.8480* H 10 s(100.00%) 1.0000 -0.0005 66. (0.01257) BD*( 1) N 11 - H 12 ( 28.09%) 0.5300* N 11 s( 22.82%)p 3.38( 77.18%) 0.0002 -0.4777 -0.0072 -0.7607 -0.0114 0.4392 0.0066 0.0000 0.0000 ( 71.91%) -0.8480* H 12 s(100.00%) -1.0000 0.0005 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) B 1 - N 7 90.0 151.4 90.0 149.0 2.5 90.0 335.7 4.2 3. BD ( 1) B 1 - N 11 90.0 268.6 90.0 271.0 2.5 90.0 84.3 4.2 4. BD ( 2) B 1 - N 11 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) B 3 - N 7 90.0 28.6 90.0 31.0 2.5 90.0 204.3 4.2 7. BD ( 2) B 3 - N 7 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) B 3 - N 9 90.0 271.4 90.0 269.0 2.5 90.0 95.7 4.2 10. BD ( 1) B 5 - N 9 90.0 148.6 90.0 151.0 2.5 90.0 324.3 4.2 11. BD ( 2) B 5 - N 9 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 5 - N 11 90.0 31.4 90.0 29.0 2.5 90.0 215.7 4.2 55. BD*( 2) B 1 - N 11 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 58. BD*( 2) B 3 - N 7 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 62. BD*( 2) B 5 - N 9 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - H 2 / 37. RY*( 1) N 7 0.51 1.66 0.026 1. BD ( 1) B 1 - H 2 / 47. RY*( 1) N 11 0.51 1.66 0.026 1. BD ( 1) B 1 - H 2 / 57. BD*( 1) B 3 - N 7 3.45 0.89 0.050 1. BD ( 1) B 1 - H 2 / 63. BD*( 1) B 5 - N 11 3.45 0.89 0.050 2. BD ( 1) B 1 - N 7 / 28. RY*( 2) B 3 1.23 1.11 0.033 2. BD ( 1) B 1 - N 7 / 56. BD*( 1) B 3 - H 4 1.49 1.19 0.038 2. BD ( 1) B 1 - N 7 / 57. BD*( 1) B 3 - N 7 5.29 1.18 0.071 2. BD ( 1) B 1 - N 7 / 59. BD*( 1) B 3 - N 9 0.75 1.18 0.027 2. BD ( 1) B 1 - N 7 / 64. BD*( 1) N 7 - H 8 1.79 1.17 0.041 2. BD ( 1) B 1 - N 7 / 66. BD*( 1) N 11 - H 12 1.99 1.17 0.043 3. BD ( 1) B 1 - N 11 / 33. RY*( 2) B 5 1.23 1.11 0.033 3. BD ( 1) B 1 - N 11 / 60. BD*( 1) B 5 - H 6 1.49 1.19 0.038 3. BD ( 1) B 1 - N 11 / 61. BD*( 1) B 5 - N 9 0.75 1.18 0.027 3. BD ( 1) B 1 - N 11 / 63. BD*( 1) B 5 - N 11 5.29 1.18 0.071 3. BD ( 1) B 1 - N 11 / 64. BD*( 1) N 7 - H 8 1.99 1.17 0.043 3. BD ( 1) B 1 - N 11 / 66. BD*( 1) N 11 - H 12 1.79 1.17 0.041 4. BD ( 2) B 1 - N 11 / 35. RY*( 4) B 5 1.07 0.72 0.026 4. BD ( 2) B 1 - N 11 / 55. BD*( 2) B 1 - N 11 0.65 0.33 0.013 4. BD ( 2) B 1 - N 11 / 58. BD*( 2) B 3 - N 7 0.56 0.33 0.012 4. BD ( 2) B 1 - N 11 / 62. BD*( 2) B 5 - N 9 39.25 0.33 0.101 5. BD ( 1) B 3 - H 4 / 37. RY*( 1) N 7 0.51 1.66 0.026 5. BD ( 1) B 3 - H 4 / 42. RY*( 1) N 9 0.51 1.66 0.026 5. BD ( 1) B 3 - H 4 / 53. BD*( 1) B 1 - N 7 3.45 0.89 0.050 5. BD ( 1) B 3 - H 4 / 61. BD*( 1) B 5 - N 9 3.45 0.89 0.050 6. BD ( 1) B 3 - N 7 / 23. RY*( 2) B 1 1.23 1.11 0.033 6. BD ( 1) B 3 - N 7 / 52. BD*( 1) B 1 - H 2 1.49 1.19 0.038 6. BD ( 1) B 3 - N 7 / 53. BD*( 1) B 1 - N 7 5.29 1.18 0.071 6. BD ( 1) B 3 - N 7 / 54. BD*( 1) B 1 - N 11 0.75 1.18 0.027 6. BD ( 1) B 3 - N 7 / 64. BD*( 1) N 7 - H 8 1.79 1.17 0.041 6. BD ( 1) B 3 - N 7 / 65. BD*( 1) N 9 - H 10 1.99 1.17 0.043 7. BD ( 2) B 3 - N 7 / 25. RY*( 4) B 1 1.07 0.72 0.026 7. BD ( 2) B 3 - N 7 / 55. BD*( 2) B 1 - N 11 39.25 0.33 0.101 7. BD ( 2) B 3 - N 7 / 58. BD*( 2) B 3 - N 7 0.65 0.33 0.013 7. BD ( 2) B 3 - N 7 / 62. BD*( 2) B 5 - N 9 0.56 0.33 0.012 8. BD ( 1) B 3 - N 9 / 33. RY*( 2) B 5 1.23 1.11 0.033 8. BD ( 1) B 3 - N 9 / 60. BD*( 1) B 5 - H 6 1.49 1.19 0.038 8. BD ( 1) B 3 - N 9 / 61. BD*( 1) B 5 - N 9 5.29 1.18 0.071 8. BD ( 1) B 3 - N 9 / 63. BD*( 1) B 5 - N 11 0.75 1.18 0.027 8. BD ( 1) B 3 - N 9 / 64. BD*( 1) N 7 - H 8 1.99 1.17 0.043 8. BD ( 1) B 3 - N 9 / 65. BD*( 1) N 9 - H 10 1.79 1.17 0.041 9. BD ( 1) B 5 - H 6 / 42. RY*( 1) N 9 0.51 1.66 0.026 9. BD ( 1) B 5 - H 6 / 47. RY*( 1) N 11 0.51 1.66 0.026 9. BD ( 1) B 5 - H 6 / 54. BD*( 1) B 1 - N 11 3.45 0.89 0.050 9. BD ( 1) B 5 - H 6 / 59. BD*( 1) B 3 - N 9 3.45 0.89 0.050 10. BD ( 1) B 5 - N 9 / 28. RY*( 2) B 3 1.23 1.11 0.033 10. BD ( 1) B 5 - N 9 / 56. BD*( 1) B 3 - H 4 1.49 1.19 0.038 10. BD ( 1) B 5 - N 9 / 57. BD*( 1) B 3 - N 7 0.75 1.18 0.027 10. BD ( 1) B 5 - N 9 / 59. BD*( 1) B 3 - N 9 5.29 1.18 0.071 10. BD ( 1) B 5 - N 9 / 65. BD*( 1) N 9 - H 10 1.79 1.17 0.041 10. BD ( 1) B 5 - N 9 / 66. BD*( 1) N 11 - H 12 1.99 1.17 0.043 11. BD ( 2) B 5 - N 9 / 30. RY*( 4) B 3 1.07 0.72 0.026 11. BD ( 2) B 5 - N 9 / 55. BD*( 2) B 1 - N 11 0.56 0.33 0.012 11. BD ( 2) B 5 - N 9 / 58. BD*( 2) B 3 - N 7 39.25 0.33 0.101 11. BD ( 2) B 5 - N 9 / 62. BD*( 2) B 5 - N 9 0.65 0.33 0.013 12. BD ( 1) B 5 - N 11 / 23. RY*( 2) B 1 1.23 1.11 0.033 12. BD ( 1) B 5 - N 11 / 52. BD*( 1) B 1 - H 2 1.49 1.19 0.038 12. BD ( 1) B 5 - N 11 / 53. BD*( 1) B 1 - N 7 0.75 1.18 0.027 12. BD ( 1) B 5 - N 11 / 54. BD*( 1) B 1 - N 11 5.29 1.18 0.071 12. BD ( 1) B 5 - N 11 / 65. BD*( 1) N 9 - H 10 1.99 1.17 0.043 12. BD ( 1) B 5 - N 11 / 66. BD*( 1) N 11 - H 12 1.79 1.17 0.041 13. BD ( 1) N 7 - H 8 / 22. RY*( 1) B 1 0.80 1.22 0.028 13. BD ( 1) N 7 - H 8 / 27. RY*( 1) B 3 0.80 1.22 0.028 13. BD ( 1) N 7 - H 8 / 53. BD*( 1) B 1 - N 7 1.22 1.11 0.033 13. BD ( 1) N 7 - H 8 / 54. BD*( 1) B 1 - N 11 1.88 1.11 0.041 13. BD ( 1) N 7 - H 8 / 57. BD*( 1) B 3 - N 7 1.22 1.11 0.033 13. BD ( 1) N 7 - H 8 / 59. BD*( 1) B 3 - N 9 1.88 1.11 0.041 14. BD ( 1) N 9 - H 10 / 27. RY*( 1) B 3 0.80 1.22 0.028 14. BD ( 1) N 9 - H 10 / 32. RY*( 1) B 5 0.80 1.22 0.028 14. BD ( 1) N 9 - H 10 / 57. BD*( 1) B 3 - N 7 1.88 1.11 0.041 14. BD ( 1) N 9 - H 10 / 59. BD*( 1) B 3 - N 9 1.22 1.11 0.033 14. BD ( 1) N 9 - H 10 / 61. BD*( 1) B 5 - N 9 1.22 1.11 0.033 14. BD ( 1) N 9 - H 10 / 63. BD*( 1) B 5 - N 11 1.88 1.11 0.041 15. BD ( 1) N 11 - H 12 / 22. RY*( 1) B 1 0.80 1.22 0.028 15. BD ( 1) N 11 - H 12 / 32. RY*( 1) B 5 0.80 1.22 0.028 15. BD ( 1) N 11 - H 12 / 53. BD*( 1) B 1 - N 7 1.88 1.11 0.041 15. BD ( 1) N 11 - H 12 / 54. BD*( 1) B 1 - N 11 1.22 1.11 0.033 15. BD ( 1) N 11 - H 12 / 61. BD*( 1) B 5 - N 9 1.88 1.11 0.041 15. BD ( 1) N 11 - H 12 / 63. BD*( 1) B 5 - N 11 1.22 1.11 0.033 16. CR ( 1) B 1 / 26. RY*( 1) H 2 0.63 7.38 0.061 16. CR ( 1) B 1 / 57. BD*( 1) B 3 - N 7 1.97 7.14 0.106 16. CR ( 1) B 1 / 63. BD*( 1) B 5 - N 11 1.97 7.14 0.106 16. CR ( 1) B 1 / 64. BD*( 1) N 7 - H 8 0.91 7.14 0.072 16. CR ( 1) B 1 / 66. BD*( 1) N 11 - H 12 0.91 7.14 0.072 17. CR ( 1) B 3 / 31. RY*( 1) H 4 0.63 7.38 0.061 17. CR ( 1) B 3 / 53. BD*( 1) B 1 - N 7 1.97 7.14 0.106 17. CR ( 1) B 3 / 61. BD*( 1) B 5 - N 9 1.97 7.14 0.106 17. CR ( 1) B 3 / 64. BD*( 1) N 7 - H 8 0.91 7.14 0.072 17. CR ( 1) B 3 / 65. BD*( 1) N 9 - H 10 0.91 7.14 0.072 18. CR ( 1) B 5 / 36. RY*( 1) H 6 0.63 7.38 0.061 18. CR ( 1) B 5 / 54. BD*( 1) B 1 - N 11 1.97 7.14 0.106 18. CR ( 1) B 5 / 59. BD*( 1) B 3 - N 9 1.97 7.14 0.106 18. CR ( 1) B 5 / 65. BD*( 1) N 9 - H 10 0.91 7.14 0.072 18. CR ( 1) B 5 / 66. BD*( 1) N 11 - H 12 0.91 7.14 0.072 19. CR ( 1) N 7 / 23. RY*( 2) B 1 2.21 14.54 0.160 19. CR ( 1) N 7 / 24. RY*( 3) B 1 0.50 14.72 0.077 19. CR ( 1) N 7 / 28. RY*( 2) B 3 2.21 14.54 0.160 19. CR ( 1) N 7 / 29. RY*( 3) B 3 0.50 14.72 0.077 19. CR ( 1) N 7 / 53. BD*( 1) B 1 - N 7 0.80 14.61 0.097 19. CR ( 1) N 7 / 57. BD*( 1) B 3 - N 7 0.80 14.61 0.097 20. CR ( 1) N 9 / 28. RY*( 2) B 3 2.21 14.54 0.160 20. CR ( 1) N 9 / 29. RY*( 3) B 3 0.50 14.72 0.077 20. CR ( 1) N 9 / 33. RY*( 2) B 5 2.21 14.54 0.160 20. CR ( 1) N 9 / 34. RY*( 3) B 5 0.50 14.72 0.077 20. CR ( 1) N 9 / 59. BD*( 1) B 3 - N 9 0.80 14.61 0.097 20. CR ( 1) N 9 / 61. BD*( 1) B 5 - N 9 0.80 14.61 0.097 21. CR ( 1) N 11 / 23. RY*( 2) B 1 2.21 14.54 0.160 21. CR ( 1) N 11 / 24. RY*( 3) B 1 0.50 14.72 0.077 21. CR ( 1) N 11 / 33. RY*( 2) B 5 2.21 14.54 0.160 21. CR ( 1) N 11 / 34. RY*( 3) B 5 0.50 14.72 0.077 21. CR ( 1) N 11 / 54. BD*( 1) B 1 - N 11 0.80 14.61 0.097 21. CR ( 1) N 11 / 63. BD*( 1) B 5 - N 11 0.80 14.61 0.097 55. BD*( 2) B 1 - N 11 / 25. RY*( 4) B 1 1.99 0.39 0.083 58. BD*( 2) B 3 - N 7 / 30. RY*( 4) B 3 1.99 0.39 0.083 62. BD*( 2) B 5 - N 9 / 35. RY*( 4) B 5 1.99 0.39 0.083 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) B 1 - H 2 1.98694 -0.40592 57(v),63(v),37(v),47(v) 2. BD ( 1) B 1 - N 7 1.98446 -0.69374 57(g),66(v),64(g),56(v) 28(v),59(v) 3. BD ( 1) B 1 - N 11 1.98446 -0.69374 63(g),64(v),66(g),60(v) 33(v),61(v) 4. BD ( 2) B 1 - N 11 1.81892 -0.27398 62(v),35(v),55(g),58(v) 5. BD ( 1) B 3 - H 4 1.98694 -0.40592 53(v),61(v),37(v),42(v) 6. BD ( 1) B 3 - N 7 1.98446 -0.69374 53(g),65(v),64(g),52(v) 23(v),54(v) 7. BD ( 2) B 3 - N 7 1.81892 -0.27398 55(v),25(v),58(g),62(v) 8. BD ( 1) B 3 - N 9 1.98446 -0.69374 61(g),64(v),65(g),60(v) 33(v),63(v) 9. BD ( 1) B 5 - H 6 1.98694 -0.40592 54(v),59(v),42(v),47(v) 10. BD ( 1) B 5 - N 9 1.98446 -0.69374 59(g),66(v),65(g),56(v) 28(v),57(v) 11. BD ( 2) B 5 - N 9 1.81892 -0.27398 58(v),30(v),62(g),55(v) 12. BD ( 1) B 5 - N 11 1.98446 -0.69374 54(g),65(v),66(g),52(v) 23(v),53(v) 13. BD ( 1) N 7 - H 8 1.98586 -0.62014 54(v),59(v),53(g),57(g) 22(v),27(v) 14. BD ( 1) N 9 - H 10 1.98586 -0.62014 57(v),63(v),59(g),61(g) 27(v),32(v) 15. BD ( 1) N 11 - H 12 1.98586 -0.62014 53(v),61(v),54(g),63(g) 22(v),32(v) 16. CR ( 1) B 1 1.99914 -6.65764 57(v),63(v),64(v),66(v) 26(v) 17. CR ( 1) B 3 1.99914 -6.65764 53(v),61(v),64(v),65(v) 31(v) 18. CR ( 1) B 5 1.99914 -6.65764 54(v),59(v),65(v),66(v) 36(v) 19. CR ( 1) N 7 1.99928 -14.12479 23(v),28(v),53(g),57(g) 20. CR ( 1) N 9 1.99928 -14.12479 28(v),33(v),59(g),61(g) 21. CR ( 1) N 11 1.99928 -14.12479 23(v),33(v),54(g),63(g) 22. RY*( 1) B 1 0.00292 0.60167 23. RY*( 2) B 1 0.00255 0.41544 24. RY*( 3) B 1 0.00061 0.59916 25. RY*( 4) B 1 0.00010 0.44520 26. RY*( 1) H 2 0.00026 0.71861 27. RY*( 1) B 3 0.00292 0.60167 28. RY*( 2) B 3 0.00255 0.41544 29. RY*( 3) B 3 0.00061 0.59916 30. RY*( 4) B 3 0.00010 0.44520 31. RY*( 1) H 4 0.00026 0.71861 32. RY*( 1) B 5 0.00292 0.60167 33. RY*( 2) B 5 0.00255 0.41544 34. RY*( 3) B 5 0.00061 0.59916 35. RY*( 4) B 5 0.00010 0.44520 36. RY*( 1) H 6 0.00026 0.71861 37. RY*( 1) N 7 0.00142 1.25609 38. RY*( 2) N 7 0.00069 1.08011 39. RY*( 3) N 7 0.00007 0.81863 40. RY*( 4) N 7 0.00004 1.40938 41. RY*( 1) H 8 0.00127 0.61642 42. RY*( 1) N 9 0.00142 1.25609 43. RY*( 2) N 9 0.00069 1.08011 44. RY*( 3) N 9 0.00007 0.81863 45. RY*( 4) N 9 0.00004 1.40938 46. RY*( 1) H 10 0.00127 0.61642 47. RY*( 1) N 11 0.00142 1.25609 48. RY*( 2) N 11 0.00069 1.08011 49. RY*( 3) N 11 0.00007 0.81863 50. RY*( 4) N 11 0.00004 1.40938 51. RY*( 1) H 12 0.00127 0.61642 52. BD*( 1) B 1 - H 2 0.00602 0.49419 53. BD*( 1) B 1 - N 7 0.01576 0.48601 54. BD*( 1) B 1 - N 11 0.01576 0.48601 55. BD*( 2) B 1 - N 11 0.18091 0.05142 62(v),58(v),25(g) 56. BD*( 1) B 3 - H 4 0.00602 0.49419 57. BD*( 1) B 3 - N 7 0.01576 0.48601 58. BD*( 2) B 3 - N 7 0.18091 0.05142 55(v),62(v),30(g) 59. BD*( 1) B 3 - N 9 0.01576 0.48601 60. BD*( 1) B 5 - H 6 0.00602 0.49419 61. BD*( 1) B 5 - N 9 0.01576 0.48601 62. BD*( 2) B 5 - N 9 0.18091 0.05142 55(v),58(v),35(g) 63. BD*( 1) B 5 - N 11 0.01576 0.48601 64. BD*( 1) N 7 - H 8 0.01257 0.47755 65. BD*( 1) N 9 - H 10 0.01257 0.47755 66. BD*( 1) N 11 - H 12 0.01257 0.47755 ------------------------------- Total Lewis 41.27715 ( 98.2789%) Valence non-Lewis 0.69304 ( 1.6501%) Rydberg non-Lewis 0.02981 ( 0.0710%) ------------------------------- Total unit 1 42.00000 (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 --- -55.7240 -55.7029 -54.8728 -0.0170 -0.0140 0.0147 Low frequencies --- 301.7715 301.7728 464.0008 Diagonal vibrational polarizability: 7.4066209 7.4062071 16.3639417 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 E" E" A2" Frequencies -- 301.7597 301.7611 464.0008 Red. masses -- 2.7682 2.7682 1.8498 Frc consts -- 0.1485 0.1485 0.2346 IR Inten -- 0.0000 0.0000 27.1695 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 2 1 0.00 0.00 -0.17 0.00 0.00 0.64 0.00 0.00 0.55 3 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 4 1 0.00 0.00 -0.47 0.00 0.00 -0.47 0.00 0.00 0.55 5 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 0.10 6 1 0.00 0.00 0.64 0.00 0.00 -0.17 0.00 0.00 0.55 7 7 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 -0.12 8 1 0.00 0.00 0.34 0.00 0.00 -0.09 0.00 0.00 0.09 9 7 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 -0.12 10 1 0.00 0.00 -0.09 0.00 0.00 0.34 0.00 0.00 0.09 11 7 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.12 12 1 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 0.09 4 5 6 E' E' A2" Frequencies -- 536.5417 536.5493 737.9400 Red. masses -- 6.4924 6.4924 1.2774 Frc consts -- 1.1012 1.1012 0.4098 IR Inten -- 0.2476 0.2479 66.1904 Atom AN X Y Z X Y Z X Y Z 1 5 0.15 -0.06 0.00 0.29 0.20 0.00 0.00 0.00 -0.09 2 1 -0.04 0.26 0.00 0.33 0.12 0.00 0.00 0.00 0.15 3 5 -0.27 0.05 0.00 0.17 -0.21 0.00 0.00 0.00 -0.09 4 1 -0.13 0.28 0.00 0.31 0.03 0.00 0.00 0.00 0.15 5 5 0.03 0.35 0.00 -0.13 0.09 0.00 0.00 0.00 -0.09 6 1 -0.07 0.35 0.00 0.24 0.09 0.00 0.00 0.00 0.15 7 7 -0.05 -0.35 0.00 0.17 -0.09 0.00 0.00 0.00 0.02 8 1 0.05 -0.35 0.00 -0.17 -0.09 0.00 0.00 0.00 0.55 9 7 -0.17 0.10 0.00 -0.28 -0.22 0.00 0.00 0.00 0.02 10 1 0.00 -0.19 0.00 -0.32 -0.13 0.00 0.00 0.00 0.55 11 7 0.29 -0.02 0.00 -0.16 0.24 0.00 0.00 0.00 0.02 12 1 0.16 -0.23 0.00 -0.28 0.02 0.00 0.00 0.00 0.55 7 8 9 E" E" A1' Frequencies -- 775.2287 775.2320 874.4603 Red. masses -- 1.1904 1.1904 7.2987 Frc consts -- 0.4215 0.4215 3.2883 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.02 0.00 0.00 -0.06 0.06 0.03 0.00 2 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.07 0.04 0.00 3 5 0.00 0.00 0.05 0.00 0.00 0.05 -0.06 0.03 0.00 4 1 0.00 0.00 -0.19 0.00 0.00 -0.19 -0.07 0.04 0.00 5 5 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 -0.07 0.00 6 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 -0.09 0.00 7 7 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.40 0.00 8 1 0.00 0.00 -0.74 0.00 0.00 0.20 0.00 0.40 0.00 9 7 0.00 0.00 -0.02 0.00 0.00 0.07 -0.34 -0.20 0.00 10 1 0.00 0.00 0.20 0.00 0.00 -0.74 -0.35 -0.20 0.00 11 7 0.00 0.00 -0.05 0.00 0.00 -0.05 0.34 -0.20 0.00 12 1 0.00 0.00 0.54 0.00 0.00 0.54 0.35 -0.20 0.00 10 11 12 E' E' E" Frequencies -- 949.7680 949.7691 956.5952 Red. masses -- 1.6740 1.6739 1.4697 Frc consts -- 0.8897 0.8897 0.7924 IR Inten -- 0.0534 0.0531 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.10 -0.09 0.00 -0.08 0.07 0.00 0.00 0.00 0.15 2 1 -0.03 -0.23 0.00 -0.37 0.57 0.00 0.00 0.00 -0.71 3 5 -0.04 0.12 0.00 0.12 0.02 0.00 0.00 0.00 -0.11 4 1 0.16 0.48 0.00 0.34 0.38 0.00 0.00 0.00 0.52 5 5 0.11 -0.03 0.00 -0.03 -0.13 0.00 0.00 0.00 -0.04 6 1 0.68 -0.04 0.00 -0.18 -0.14 0.00 0.00 0.00 0.19 7 7 0.05 -0.02 0.00 -0.01 -0.09 0.00 0.00 0.00 -0.02 8 1 0.30 -0.03 0.00 -0.08 -0.09 0.00 0.00 0.00 0.08 9 7 -0.07 -0.06 0.00 -0.05 0.03 0.00 0.00 0.00 0.07 10 1 -0.04 -0.12 0.00 -0.17 0.25 0.00 0.00 0.00 -0.30 11 7 -0.04 0.06 0.00 0.07 0.00 0.00 0.00 0.00 -0.05 12 1 0.05 0.22 0.00 0.17 0.16 0.00 0.00 0.00 0.22 13 14 15 E" A1' A2" Frequencies -- 956.5992 965.5151 998.5604 Red. masses -- 1.4697 5.7274 1.4809 Frc consts -- 0.7924 3.1458 0.8700 IR Inten -- 0.0000 0.0000 359.2899 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.04 0.34 0.20 0.00 0.00 0.00 0.10 2 1 0.00 0.00 -0.19 0.36 0.21 0.00 0.00 0.00 -0.45 3 5 0.00 0.00 0.11 -0.34 0.20 0.00 0.00 0.00 0.10 4 1 0.00 0.00 -0.52 -0.36 0.21 0.00 0.00 0.00 -0.45 5 5 0.00 0.00 -0.15 0.00 -0.39 0.00 0.00 0.00 0.10 6 1 0.00 0.00 0.71 0.00 -0.42 0.00 0.00 0.00 -0.45 7 7 0.00 0.00 -0.07 0.00 -0.06 0.00 0.00 0.00 -0.07 8 1 0.00 0.00 0.30 0.00 -0.03 0.00 0.00 0.00 0.34 9 7 0.00 0.00 0.02 0.05 0.03 0.00 0.00 0.00 -0.07 10 1 0.00 0.00 -0.08 0.03 0.02 0.00 0.00 0.00 0.34 11 7 0.00 0.00 0.05 -0.05 0.03 0.00 0.00 0.00 -0.07 12 1 0.00 0.00 -0.22 -0.03 0.02 0.00 0.00 0.00 0.34 16 17 18 A2' E' E' Frequencies -- 1067.7014 1101.0344 1101.0365 Red. masses -- 1.0355 1.3122 1.3122 Frc consts -- 0.6955 0.9372 0.9373 IR Inten -- 0.0000 0.3708 0.3711 Atom AN X Y Z X Y Z X Y Z 1 5 0.01 -0.02 0.00 -0.05 -0.03 0.00 0.01 0.02 0.00 2 1 -0.26 0.44 0.00 -0.12 0.09 0.00 -0.25 0.47 0.00 3 5 0.01 0.02 0.00 -0.04 0.01 0.00 -0.03 0.03 0.00 4 1 -0.26 -0.44 0.00 -0.23 -0.32 0.00 0.16 0.36 0.00 5 5 -0.02 0.00 0.00 -0.01 -0.02 0.00 0.00 0.06 0.00 6 1 0.51 0.00 0.00 -0.53 -0.02 0.00 -0.14 0.06 0.00 7 7 0.02 0.00 0.00 0.10 -0.01 0.00 0.03 0.04 0.00 8 1 0.27 0.00 0.00 0.56 -0.01 0.00 0.15 0.04 0.00 9 7 -0.01 0.02 0.00 -0.02 -0.04 0.00 0.06 -0.08 0.00 10 1 -0.13 0.23 0.00 0.04 -0.15 0.00 0.29 -0.48 0.00 11 7 -0.01 -0.02 0.00 0.01 0.08 0.00 -0.06 -0.05 0.00 12 1 -0.13 -0.23 0.00 0.18 0.37 0.00 -0.23 -0.34 0.00 19 20 21 A2' A2' E' Frequencies -- 1275.2789 1352.8935 1427.6217 Red. masses -- 11.3289 1.2081 1.9837 Frc consts -- 10.8554 1.3028 2.3821 IR Inten -- 0.0000 0.0000 23.3970 Atom AN X Y Z X Y Z X Y Z 1 5 -0.22 0.39 0.00 0.02 -0.04 0.00 -0.02 -0.08 0.00 2 1 0.04 -0.07 0.00 -0.11 0.19 0.00 -0.13 0.06 0.00 3 5 -0.22 -0.39 0.00 0.02 0.04 0.00 0.05 0.16 0.00 4 1 0.04 0.07 0.00 -0.11 -0.19 0.00 -0.21 -0.24 0.00 5 5 0.45 0.00 0.00 -0.04 0.00 0.00 0.22 -0.01 0.00 6 1 -0.09 0.00 0.00 0.22 0.00 0.00 -0.43 -0.02 0.00 7 7 0.33 0.00 0.00 0.06 0.00 0.00 0.04 -0.02 0.00 8 1 0.12 0.00 0.00 -0.53 0.00 0.00 -0.60 -0.02 0.00 9 7 -0.17 0.29 0.00 -0.03 0.05 0.00 -0.07 -0.05 0.00 10 1 -0.06 0.11 0.00 0.26 -0.46 0.00 -0.16 0.10 0.00 11 7 -0.17 -0.29 0.00 -0.03 -0.05 0.00 -0.04 0.06 0.00 12 1 -0.06 -0.11 0.00 0.26 0.46 0.00 -0.28 -0.35 0.00 22 23 24 E' E' E' Frequencies -- 1427.6347 1500.5360 1500.5366 Red. masses -- 1.9837 3.4643 3.4641 Frc consts -- 2.3821 4.5958 4.5956 IR Inten -- 23.3914 488.0256 488.0280 Atom AN X Y Z X Y Z X Y Z 1 5 -0.12 0.18 0.00 -0.07 0.20 0.00 0.16 0.03 0.00 2 1 0.20 -0.38 0.00 0.12 -0.11 0.00 0.14 0.13 0.00 3 5 0.11 0.12 0.00 -0.02 0.18 0.00 0.17 0.07 0.00 4 1 -0.11 -0.30 0.00 -0.17 -0.03 0.00 0.06 -0.17 0.00 5 5 -0.06 -0.05 0.00 -0.05 0.15 0.00 0.20 0.04 0.00 6 1 0.12 -0.08 0.00 0.04 0.18 0.00 -0.16 0.05 0.00 7 7 -0.01 -0.08 0.00 0.07 -0.07 0.00 -0.25 -0.02 0.00 8 1 0.16 -0.09 0.00 -0.17 -0.07 0.00 0.65 -0.02 0.00 9 7 -0.04 0.02 0.00 0.11 -0.23 0.00 -0.10 0.02 0.00 10 1 0.28 -0.53 0.00 -0.34 0.56 0.00 0.03 -0.19 0.00 11 7 0.07 0.00 0.00 -0.04 -0.19 0.00 -0.14 -0.13 0.00 12 1 -0.16 -0.42 0.00 0.28 0.39 0.00 0.19 0.44 0.00 25 26 27 E' E' A1' Frequencies -- 2642.9833 2642.9851 2655.4675 Red. masses -- 1.0996 1.0996 1.1038 Frc consts -- 4.5255 4.5255 4.5858 IR Inten -- 305.5770 305.5141 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.07 -0.04 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 2 1 0.68 0.39 0.00 0.18 0.10 0.00 -0.50 -0.29 0.00 3 5 -0.05 0.03 0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 4 1 0.50 -0.29 0.00 -0.50 0.29 0.00 0.50 -0.29 0.00 5 5 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 6 1 0.00 0.21 0.00 0.00 0.78 0.00 0.00 0.57 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 28 29 30 A1' E' E' Frequencies -- 3639.5560 3640.6458 3640.6459 Red. masses -- 1.0763 1.0756 1.0756 Frc consts -- 8.3999 8.3993 8.3993 IR Inten -- 0.0000 26.8572 26.8546 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 8 1 0.00 -0.58 0.00 0.00 0.21 0.00 0.00 0.79 0.00 9 7 -0.04 -0.02 0.00 -0.05 -0.03 0.00 -0.01 -0.01 0.00 10 1 0.50 0.29 0.00 0.68 0.39 0.00 0.18 0.10 0.00 11 7 0.04 -0.02 0.00 -0.04 0.02 0.00 0.04 -0.02 0.00 12 1 -0.50 0.29 0.00 0.50 -0.29 0.00 -0.50 0.29 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.54434 342.54434 685.08867 X 0.50000 0.86603 0.00000 Y 0.86603 -0.50000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25285 0.25285 0.12643 Rotational constants (GHZ): 5.26864 5.26864 2.63432 Zero-point vibrational energy 249402.5 (Joules/Mol) 59.60862 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 434.16 434.17 667.59 771.96 771.97 (Kelvin) 1061.73 1115.38 1115.38 1258.15 1366.50 1366.50 1376.33 1376.33 1389.16 1436.70 1536.18 1584.14 1584.14 1834.84 1946.51 2054.03 2054.05 2158.93 2158.93 3802.66 3802.66 3820.62 5236.50 5238.07 5238.07 Zero-point correction= 0.094992 (Hartree/Particle) Thermal correction to Energy= 0.100017 Thermal correction to Enthalpy= 0.100962 Thermal correction to Gibbs Free Energy= 0.068668 Sum of electronic and zero-point Energies= -242.519351 Sum of electronic and thermal Energies= -242.514326 Sum of electronic and thermal Enthalpies= -242.513382 Sum of electronic and thermal Free Energies= -242.545675 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.762 19.667 67.968 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.984 13.706 6.546 Vibration 1 0.694 1.670 1.407 Vibration 2 0.694 1.670 1.407 Vibration 3 0.822 1.330 0.755 Vibration 4 0.892 1.169 0.573 Vibration 5 0.892 1.169 0.573 Q Log10(Q) Ln(Q) Total Bot 0.259982D-31 -31.585057 -72.727281 Total V=0 0.128326D+13 12.108314 27.880424 Vib (Bot) 0.535549D-43 -43.271201 -99.635622 Vib (Bot) 1 0.629600D+00 -0.200935 -0.462670 Vib (Bot) 2 0.629597D+00 -0.200937 -0.462675 Vib (Bot) 3 0.365353D+00 -0.437287 -1.006891 Vib (Bot) 4 0.296254D+00 -0.528336 -1.216538 Vib (Bot) 5 0.296248D+00 -0.528345 -1.216559 Vib (V=0) 0.264344D+01 0.422170 0.972083 Vib (V=0) 1 0.130399D+01 0.115274 0.265427 Vib (V=0) 2 0.130399D+01 0.115273 0.265425 Vib (V=0) 3 0.111926D+01 0.048931 0.112668 Vib (V=0) 4 0.108118D+01 0.033897 0.078050 Vib (V=0) 5 0.108117D+01 0.033895 0.078047 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169155D+05 4.228285 9.735987 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.004410897 0.002546632 0.000000000 2 1 -0.000645009 -0.000372396 0.000000000 3 5 -0.004410897 0.002546632 0.000000000 4 1 0.000645009 -0.000372396 0.000000000 5 5 0.000000000 -0.005093265 0.000000000 6 1 0.000000000 0.000744792 0.000000000 7 7 0.000000000 0.002889247 0.000000000 8 1 0.000000000 0.001538519 0.000000000 9 7 -0.002502161 -0.001444624 0.000000000 10 1 -0.001332397 -0.000769260 0.000000000 11 7 0.002502161 -0.001444624 0.000000000 12 1 0.001332397 -0.000769260 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005093265 RMS 0.001760938 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 --- 0.00870 0.00870 0.01633 0.02912 0.04056 Eigenvalues --- 0.04056 0.04547 0.05734 0.05734 0.05868 Eigenvalues --- 0.05868 0.08528 0.08528 0.13964 0.18020 Eigenvalues --- 0.18020 0.18035 0.18129 0.26108 0.33010 Eigenvalues --- 0.33011 0.60514 0.60515 0.73525 0.76081 Eigenvalues --- 0.99689 0.99689 1.15494 1.15516 1.15517 Angle between quadratic step and forces= 39.97 degrees. ClnCor: largest displacement from symmetrization is 1.57D-07 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.89D-16 for atom 5. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.37427 0.00441 0.00000 0.00942 0.00942 2.38369 Y1 1.37078 0.00255 0.00000 0.00544 0.00544 1.37622 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 4.33026 -0.00065 0.00000 0.00639 0.00639 4.33665 Y2 2.50008 -0.00037 0.00000 0.00369 0.00369 2.50377 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.37427 -0.00441 0.00000 -0.00942 -0.00942 -2.38369 Y3 1.37078 0.00255 0.00000 0.00544 0.00544 1.37622 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -4.33026 0.00065 0.00000 -0.00639 -0.00639 -4.33665 Y4 2.50008 -0.00037 0.00000 0.00369 0.00369 2.50377 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.74157 -0.00509 0.00000 -0.01088 -0.01088 -2.75245 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -5.00015 0.00074 0.00000 -0.00738 -0.00738 -5.00753 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 2.66366 0.00289 0.00000 0.01016 0.01016 2.67382 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 4.57177 0.00154 0.00000 0.01347 0.01347 4.58524 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.30680 -0.00250 0.00000 -0.00880 -0.00880 -2.31560 Y9 -1.33183 -0.00144 0.00000 -0.00508 -0.00508 -1.33691 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -3.95927 -0.00133 0.00000 -0.01166 -0.01166 -3.97093 Y10 -2.28589 -0.00077 0.00000 -0.00673 -0.00673 -2.29262 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.30680 0.00250 0.00000 0.00880 0.00880 2.31560 Y11 -1.33183 -0.00144 0.00000 -0.00508 -0.00508 -1.33691 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 3.95927 0.00133 0.00000 0.01166 0.01166 3.97093 Y12 -2.28589 -0.00077 0.00000 -0.00673 -0.00673 -2.29262 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005093 0.000450 NO RMS Force 0.001761 0.000300 NO Maximum Displacement 0.013466 0.001800 NO RMS Displacement 0.006174 0.001200 NO Predicted change in Energy=-1.499953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-109|Freq|RB3LYP|6-31G|B3H6N3|EM2216|03-May- 2018|0||# freq b3lyp/6-31g pop=(nbo,full) geom=connectivity||borazine frequency and mos||0,1|B,1.2564091018,0.7253878236,0.|H,2.2914740774,1 .3229828659,0.|B,-1.2564091018,0.7253878236,0.|H,-2.2914740774,1.32298 28659,0.|B,0.,-1.4507765758,0.|H,0.,-2.6459666604,0.|N,0.,1.409547,0.| H,0.,2.419278,0.|N,-1.2207037779,-0.7047739643,0.|H,-2.0951564749,-1.2 096394643,0.|N,1.2207037779,-0.7047739643,0.|H,2.0951564749,-1.2096394 643,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.6143433|RMSD=4.82 5e-009|RMSF=1.761e-003|ZeroPoint=0.0949924|Thermal=0.1000175|Dipole=0. ,0.,0.|DipoleDeriv=1.0536995,-0.0502569,0.,-0.0502077,1.1116782,0.,0., 0.,0.4353529,-0.313157,-0.1082511,0.,-0.1082819,-0.188086,0.,0.,0.,-0. 1263257,1.0536995,0.0502569,0.,0.0502077,1.1116782,0.,0.,0.,0.4353529, -0.313157,0.1082511,0.,0.1082819,-0.188086,0.,0.,0.,-0.1263257,1.14070 81,-0.000007,0.,0.0000176,1.0246675,0.,0.,0.,0.4353191,-0.1255898,-0.0 000043,0.,-0.0000197,-0.3756596,0.,0.,0.,-0.126319,-1.3351176,0.,0.,0. ,-0.6352352,0.,0.,0.,-0.6176156,0.2065635,0.,0.,0.,0.0995341,0.,0.,0., 0.3085921,-0.8101678,0.3030705,0.,0.3030978,-1.160087,0.,0.,0.,-0.6175 903,0.1262922,-0.0463503,0.,-0.0463363,0.179802,0.,0.,0.,0.3085775,-0. 8101678,-0.3030705,0.,-0.3030978,-1.160087,0.,0.,0.,-0.6175903,0.12629 22,0.0463503,0.,0.0463363,0.179802,0.,0.,0.,0.3085775|Polar=60.9796832 ,0.,60.9794678,0.,0.,25.0811501|PG=D03H [3C2(H1B1.N1H1)]|NImag=0||0.56 071630,0.00779144,0.55171400,0.,0.,0.13898805,-0.18106962,-0.07878818, 0.,0.19498872,-0.07878999,-0.09008927,0.,0.08725604,0.09423421,0.,0.,- 0.04438663,0.,0.,0.02192919,-0.04397628,0.01254605,0.,0.00126744,0.001 12713,0.,0.56071630,-0.01254605,0.04697302,0.,0.00400774,-0.00269629,0 .,-0.00779144,0.55171400,0.,0.,0.00691606,0.,0.,0.00354338,0.,0.,0.138 98805,0.00126744,-0.00400774,0.,-0.00110895,0.00038087,0.,-0.18106962, 0.07878818,0.,0.19498872,-0.00112713,-0.00269629,0.,-0.00038087,0.0003 8892,0.,0.07878999,-0.09008927,0.,-0.08725604,0.09423421,0.,0.,0.00354 338,0.,0.,-0.00042767,0.,0.,-0.04438663,0.,0.,0.02192919,0.02423608,-0 .05192184,0.,0.00051683,0.00443923,0.,0.02423220,0.05191789,0.,0.00051 664,-0.00443871,0.,0.54721699,-0.02683455,-0.02123964,0.,0.00155931,-0 .00194716,0.,0.02683542,-0.02123605,0.,-0.00155931,-0.00194744,0.,0.00 000239,0.56521331,0.,0.,0.00691517,0.,0.,0.00354348,0.,0.,0.00691429,0 .,0.,0.00354352,0.,0.,0.13898805,-0.00392885,0.00187251,0.,0.00001459, -0.00102934,0.,-0.00392864,-0.00187222,0.,0.00001465,0.00102927,0.,-0. 04460100,-0.00000020,0.,0.04385689,-0.00100758,0.00249953,0.,-0.000267 69,-0.00073435,0.,0.00100717,0.00249784,0.,0.00026770,-0.00073415,0.,- 0.00000201,-0.22655788,0.,-0.00000004,0.24536603,0.,0.,0.00354343,0.,0 .,-0.00042765,0.,0.,0.00354352,0.,0.,-0.00042764,0.,0.,-0.04438663,0., 0.,0.02192919,-0.25239401,0.05346916,0.,-0.01914303,0.01391205,0.,-0.2 5239401,-0.05346916,0.,-0.01914303,-0.01391206,0.,-0.04528058,0.000000 37,0.,0.00276872,0.00000033,0.,0.59935460,0.09729146,-0.14114235,0.,-0 .01114032,0.00892943,0.,-0.09729146,-0.14114235,0.,0.01114032,0.008929 43,0.,0.00000207,0.00366094,0.,-0.00000018,-0.00068715,0.,0.,0.7748057 9,0.,0.,-0.05614249,0.,0.,0.01191363,0.,0.,-0.05614249,0.,0.,0.0119136 3,0.,0.,-0.00548555,0.,0.,-0.00039554,0.,0.,0.09373849,0.00531566,0.03 029598,0.,0.00088794,-0.00154902,0.,0.00531566,-0.03029598,0.,0.000887 94,0.00154902,0.,-0.00192232,-0.00000039,0.,0.00014794,-0.00000002,0., -0.06113757,0.,0.,0.06021897,-0.00724316,-0.01276668,0.,-0.00050898,0. 00133939,0.,0.00724316,-0.01276668,0.,0.00050898,0.00133939,0.,-0.0000 0008,0.00110461,0.,0.,-0.00001974,0.,0.,-0.45191578,0.,0.,0.47262128,0 .,0.,0.00127430,0.,0.,-0.00330428,0.,0.,0.00127430,0.,0.,-0.00330428,0 .,0.,-0.00029646,0.,0.,-0.00059675,0.,0.,-0.02807749,0.,0.,0.02172259, -0.00857338,0.02119084,0.,0.00017688,-0.00149622,0.,-0.10367584,-0.011 42334,0.,0.00311227,0.02398841,0.,-0.23422987,0.10777224,0.,0.00071046 ,0.00032386,0.,0.02170311,-0.03367236,0.,-0.00489858,-0.00353387,0.,0. 73094299,0.02119254,-0.03304626,0.,-0.00149673,0.00190469,0.,0.0323968 4,-0.28985694,0.,-0.00106283,-0.01332624,0.,0.06395206,-0.15930291,0., 0.02537510,-0.01092443,0.,-0.04710000,-0.02493084,0.,-0.00198151,0.001 09406,0.,0.07597259,0.64321740,0.,0.,-0.00548555,0.,0.,-0.00039554,0., 0.,-0.05614195,0.,0.,0.01191313,0.,0.,-0.05614195,0.,0.,0.01191313,0., 0.,0.00972379,0.,0.,0.00461491,0.,0.,0.09373849,0.00034768,0.00131066, 0.,0.00002218,-0.00007262,0.,0.00173643,0.00517757,0.,0.00033528,0.000 18974,0.,-0.01822871,-0.02083575,0.,0.00211746,0.00020076,0.,0.0019841 3,0.00043986,0.,0.00004081,0.00033025,0.,-0.35422123,-0.16921193,0.,0. 36952070,0.00131097,-0.00116539,0.,-0.00007259,0.00010602,0.,-0.032362 63,-0.00918846,0.,0.00122970,0.00189201,0.,0.01670445,0.01077668,0.,-0 .00083920,0.00010983,0.,0.00199222,-0.00578865,0.,-0.00137616,-0.00056 305,0.,-0.16921193,-0.15883212,0.,0.17857544,0.16331954,0.,0.,-0.00029 646,0.,0.,-0.00059675,0.,0.,0.00127385,0.,0.,-0.00330411,0.,0.,0.00127 385,0.,0.,-0.00330411,0.,0.,0.00461491,0.,0.,0.00103914,0.,0.,-0.02807 749,0.,0.,0.02172259,-0.10367584,0.01142334,0.,0.00311227,-0.02398841, 0.,-0.00857338,-0.02119084,0.,0.00017688,0.00149622,0.,-0.23423654,-0. 10777469,0.,0.00071112,-0.00032248,0.,0.02170311,0.03367236,0.,-0.0048 9858,0.00353387,0.,-0.04824781,0.00671382,0.,-0.00279233,0.00319755,0. ,0.73094299,-0.03239684,-0.28985694,0.,0.00106283,-0.01332624,0.,-0.02 119255,-0.03304625,0.,0.00149673,0.00190469,0.,-0.06395239,-0.15929983 ,0.,-0.02537485,-0.01092472,0.,0.04710001,-0.02493084,0.,0.00198151,0. 00109406,0.,-0.00671382,0.04502008,0.,0.00474991,-0.00101219,0.,-0.075 97259,0.64321740,0.,0.,-0.05614195,0.,0.,0.01191313,0.,0.,-0.00548555, 0.,0.,-0.00039554,0.,0.,-0.05614249,0.,0.,0.01191363,0.,0.,0.00972379, 0.,0.,0.00461491,0.,0.,0.00972379,0.,0.,0.00461491,0.,0.,0.09373849,0. 00173643,-0.00517757,0.,0.00033528,-0.00018974,0.,0.00034768,-0.001310 66,0.,0.00002218,0.00007262,0.,-0.01822826,0.02083625,0.,0.00211767,-0 .00020101,0.,0.00198413,-0.00043986,0.,0.00004081,-0.00033025,0.,-0.00 279233,-0.00474991,0.,-0.00086498,0.00085320,0.,-0.35422123,0.16921193 ,0.,0.36952070,0.03236263,-0.00918846,0.,-0.00122970,0.00189201,0.,-0. 00131097,-0.00116539,0.,0.00007259,0.00010602,0.,-0.01670289,0.0107772 4,0.,0.00083904,0.00010966,0.,-0.00199222,-0.00578865,0.,0.00137616,-0 .00056305,0.,-0.00319755,-0.00101219,0.,-0.00085320,0.00034274,0.,0.16 921193,-0.15883212,0.,-0.17857544,0.16331954,0.,0.,0.00127385,0.,0.,-0 .00330411,0.,0.,-0.00029646,0.,0.,-0.00059675,0.,0.,0.00127430,0.,0.,- 0.00330428,0.,0.,0.00461491,0.,0.,0.00103914,0.,0.,0.00461491,0.,0.,0. 00103914,0.,0.,-0.02807749,0.,0.,0.02172259||-0.00441090,-0.00254663,0 .,0.00064501,0.00037240,0.,0.00441090,-0.00254663,0.,-0.00064501,0.000 37240,0.,0.,0.00509326,0.,0.,-0.00074479,0.,0.,-0.00288925,0.,0.,-0.00 153852,0.,0.00250216,0.00144462,0.,0.00133240,0.00076926,0.,-0.0025021 6,0.00144462,0.,-0.00133240,0.00076926,0.|||@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 15:29:12 2018.