Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9212. 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 24-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hc2616\WORK\Year 2\Labs\Inorganic Computational\BH3NH3 Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-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; ----------------- BH3-NH3 Frequency ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.06369 -0.49001 -1.24159 H 0.95621 -0.67618 -1.24159 H 0.10748 1.16619 -1.24159 H -0.08724 -0.94676 1.096 H 0.86354 0.39782 1.096 H -0.77629 0.54893 1.096 N 0. 0. 0.731 B 0. 0. -0.93604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.063690 -0.490009 -1.241588 2 1 0 0.956206 -0.676178 -1.241588 3 1 0 0.107484 1.166187 -1.241588 4 1 0 -0.087244 -0.946756 1.095997 5 1 0 0.863537 0.397822 1.095997 6 1 0 -0.776293 0.548934 1.095997 7 7 0 0.000000 0.000000 0.730999 8 5 0 0.000000 0.000000 -0.936044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028457 0.000000 3 H 2.028456 2.028457 0.000000 4 H 2.574173 2.574161 3.157016 0.000000 5 H 3.157016 2.574173 2.574161 1.646777 0.000000 6 H 2.574161 3.157017 2.574173 1.646778 1.646778 7 N 2.294045 2.294046 2.294045 1.018421 1.018421 8 B 1.210332 1.210332 1.210331 2.243468 2.243468 6 7 8 6 H 0.000000 7 N 1.018422 0.000000 8 B 2.243468 1.667043 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.490009 1.063690 -1.241588 2 1 0 -0.676178 -0.956205 -1.241588 3 1 0 1.166187 -0.107485 -1.241588 4 1 0 -0.946756 0.087244 1.095997 5 1 0 0.397822 -0.863537 1.095997 6 1 0 0.548934 0.776293 1.095997 7 7 0 0.000000 0.000000 0.730999 8 5 0 0.000000 0.000000 -0.936044 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570117 17.5156204 17.5156204 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4454009778 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2589679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246885699 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2559269. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.35D-01 1.56D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.47D-03 1.47D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.04D-06 6.03D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.99D-09 2.60D-05. 7 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 6.42D-12 5.70D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 3.25D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 85 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41347 -6.67465 -0.94757 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50386 -0.34684 -0.26691 -0.26691 Alpha virt. eigenvalues -- 0.02815 0.10581 0.10581 0.18593 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24957 0.45513 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66846 0.78881 0.80137 Alpha virt. eigenvalues -- 0.80137 0.88751 0.95638 0.95638 0.99939 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44171 1.54938 1.54938 Alpha virt. eigenvalues -- 1.66113 1.76059 1.76059 2.00501 2.08663 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27051 2.27051 2.29472 Alpha virt. eigenvalues -- 2.44316 2.44316 2.44821 2.69139 2.69139 Alpha virt. eigenvalues -- 2.72394 2.90688 2.90688 3.03973 3.16386 Alpha virt. eigenvalues -- 3.21833 3.21833 3.40167 3.40167 3.63740 Alpha virt. eigenvalues -- 4.11372 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41347 -6.67465 -0.94757 -0.54805 -0.54805 1 1 H 1S 0.00004 -0.00063 0.00783 -0.01472 0.01381 2 2S 0.00008 0.00506 0.00791 -0.01410 0.01323 3 3PX 0.00001 0.00012 0.00056 0.00043 0.00073 4 3PY -0.00001 -0.00027 -0.00122 0.00056 0.00000 5 3PZ -0.00002 0.00009 0.00083 -0.00043 0.00041 6 2 H 1S 0.00004 -0.00063 0.00783 -0.00460 -0.01965 7 2S 0.00008 0.00506 0.00791 -0.00441 -0.01883 8 3PX 0.00001 0.00017 0.00078 0.00066 -0.00042 9 3PY 0.00001 0.00024 0.00110 -0.00059 -0.00023 10 3PZ -0.00002 0.00009 0.00083 -0.00014 -0.00058 11 3 H 1S 0.00004 -0.00063 0.00783 0.01932 0.00584 12 2S 0.00008 0.00506 0.00791 0.01851 0.00560 13 3PX -0.00001 -0.00029 -0.00134 -0.00045 -0.00005 14 3PY 0.00000 0.00003 0.00012 -0.00022 0.00088 15 3PZ -0.00002 0.00009 0.00083 0.00057 0.00017 16 4 H 1S 0.00022 0.00012 0.13831 -0.26231 -0.07930 17 2S -0.00040 0.00134 0.01200 -0.14784 -0.04469 18 3PX -0.00008 0.00013 0.01839 -0.00925 -0.00163 19 3PY 0.00001 -0.00001 -0.00169 -0.00269 0.01185 20 3PZ 0.00003 -0.00023 -0.00528 0.00626 0.00189 21 5 H 1S 0.00022 0.00012 0.13831 0.19983 -0.18752 22 2S -0.00040 0.00134 0.01200 0.11263 -0.10569 23 3PX 0.00003 -0.00005 -0.00773 0.00471 0.01074 24 3PY -0.00007 0.00012 0.01677 0.00969 -0.00210 25 3PZ 0.00003 -0.00023 -0.00528 -0.00477 0.00447 26 6 H 1S 0.00022 0.00012 0.13831 0.06248 0.26682 27 2S -0.00040 0.00134 0.01200 0.03522 0.15038 28 3PX 0.00005 -0.00008 -0.01066 0.00844 -0.00753 29 3PY 0.00006 -0.00011 -0.01508 -0.00859 -0.00584 30 3PZ 0.00003 -0.00023 -0.00528 -0.00149 -0.00637 31 7 N 1S 0.99264 -0.00011 -0.20478 0.00000 0.00000 32 2S 0.03475 0.00002 0.42803 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.45855 0.18606 34 2PY 0.00000 0.00000 0.00000 -0.18606 0.45855 35 2PZ 0.00085 0.00036 0.06376 0.00000 0.00000 36 3S 0.00450 0.00151 0.43473 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.23451 0.09515 38 3PY 0.00000 0.00000 0.00000 -0.09515 0.23451 39 3PZ -0.00033 -0.00170 0.02080 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00879 -0.01236 -0.00136 41 4YY -0.00828 -0.00020 -0.00879 0.01236 0.00136 42 4ZZ -0.00847 -0.00058 -0.00783 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.00157 0.01427 44 4XZ 0.00000 0.00000 0.00000 0.01799 0.00730 45 4YZ 0.00000 0.00000 0.00000 -0.00730 0.01799 46 8 B 1S -0.00001 0.99298 -0.02711 0.00000 0.00000 47 2S -0.00017 0.05630 0.03791 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.04400 0.01785 49 2PY 0.00000 0.00000 0.00000 -0.01785 0.04400 50 2PZ 0.00021 0.00146 0.04165 0.00000 0.00000 51 3S -0.00072 -0.02599 -0.01978 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.00167 -0.00068 53 3PY 0.00000 0.00000 0.00000 0.00068 -0.00167 54 3PZ -0.00024 -0.00133 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00921 -0.00344 0.00078 0.00009 56 4YY 0.00000 -0.00921 -0.00344 -0.00078 -0.00009 57 4ZZ 0.00046 -0.00923 0.01348 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00010 -0.00090 59 4XZ 0.00000 0.00000 0.00000 0.00679 0.00275 60 4YZ 0.00000 0.00000 0.00000 -0.00275 0.00679 6 7 8 9 10 O O O O V Eigenvalues -- -0.50386 -0.34684 -0.26691 -0.26691 0.02815 1 1 H 1S -0.10005 0.13734 0.24921 -0.10860 0.01762 2 2S -0.07582 0.14683 0.29165 -0.12710 -0.10506 3 3PX -0.00306 0.00251 0.00411 0.00358 0.00070 4 3PY 0.00664 -0.00544 -0.00374 0.00410 -0.00152 5 3PZ -0.00295 -0.00064 0.00454 -0.00198 -0.00459 6 2 H 1S -0.10005 0.13734 -0.21866 -0.16152 0.01762 7 2S -0.07582 0.14683 -0.25590 -0.18903 -0.10506 8 3PX -0.00422 0.00346 -0.00522 0.00165 0.00097 9 3PY -0.00597 0.00489 -0.00180 -0.00522 0.00137 10 3PZ -0.00295 -0.00064 -0.00399 -0.00295 -0.00459 11 3 H 1S -0.10005 0.13734 -0.03055 0.27012 0.01762 12 2S -0.07582 0.14683 -0.03575 0.31613 -0.10506 13 3PX 0.00728 -0.00596 0.00112 -0.00546 -0.00167 14 3PY -0.00067 0.00055 0.00531 0.00111 0.00015 15 3PZ -0.00295 -0.00064 -0.00056 0.00493 -0.00459 16 4 H 1S 0.06605 0.04102 -0.00745 0.06589 -0.06483 17 2S 0.03298 0.06119 -0.00784 0.06935 -0.84329 18 3PX 0.00610 0.00291 -0.00028 0.00107 0.01186 19 3PY -0.00056 -0.00027 -0.00169 -0.00029 -0.00109 20 3PZ 0.00821 0.00995 -0.00025 0.00225 -0.00240 21 5 H 1S 0.06605 0.04102 0.06079 -0.02649 -0.06483 22 2S 0.03298 0.06119 0.06398 -0.02788 -0.84329 23 3PX -0.00256 -0.00122 -0.00105 -0.00125 -0.00499 24 3PY 0.00557 0.00266 0.00063 -0.00106 0.01082 25 3PZ 0.00821 0.00995 0.00208 -0.00091 -0.00240 26 6 H 1S 0.06605 0.04102 -0.05334 -0.03940 -0.06483 27 2S 0.03298 0.06119 -0.05614 -0.04147 -0.84330 28 3PX -0.00354 -0.00169 0.00135 -0.00075 -0.00688 29 3PY -0.00500 -0.00239 0.00013 0.00133 -0.00973 30 3PZ 0.00821 0.00995 -0.00182 -0.00135 -0.00240 31 7 N 1S 0.01259 0.05025 0.00000 0.00000 -0.13141 32 2S -0.02572 -0.12053 0.00000 0.00000 0.19936 33 2PX 0.00000 0.00000 0.00149 -0.07194 0.00000 34 2PY 0.00000 0.00000 -0.07194 -0.00149 0.00000 35 2PZ 0.39157 0.37974 0.00000 0.00000 0.16051 36 3S -0.05254 -0.22858 0.00000 0.00000 1.77378 37 3PX 0.00000 0.00000 0.00048 -0.02338 0.00000 38 3PY 0.00000 0.00000 -0.02338 -0.00048 0.00000 39 3PZ 0.24666 0.25570 0.00000 0.00000 0.30114 40 4XX 0.00144 -0.00033 -0.00162 0.00531 -0.04115 41 4YY 0.00144 -0.00033 0.00162 -0.00531 -0.04115 42 4ZZ -0.00295 0.01051 0.00000 0.00000 -0.02850 43 4XY 0.00000 0.00000 -0.00613 -0.00187 0.00000 44 4XZ 0.00000 0.00000 0.00033 -0.01588 0.00000 45 4YZ 0.00000 0.00000 -0.01588 -0.00033 0.00000 46 8 B 1S 0.16039 -0.09552 0.00000 0.00000 -0.01385 47 2S -0.24170 0.16419 0.00000 0.00000 0.01918 48 2PX 0.00000 0.00000 -0.00775 0.37419 0.00000 49 2PY 0.00000 0.00000 0.37419 0.00775 0.00000 50 2PZ -0.07433 -0.23517 0.00000 0.00000 -0.11793 51 3S -0.15364 0.13999 0.00000 0.00000 0.21194 52 3PX 0.00000 0.00000 -0.00326 0.15738 0.00000 53 3PY 0.00000 0.00000 0.15738 0.00326 0.00000 54 3PZ -0.01274 -0.04990 0.00000 0.00000 -0.22355 55 4XX 0.00315 0.01774 -0.00613 0.02008 -0.00124 56 4YY 0.00315 0.01774 0.00613 -0.02008 -0.00124 57 4ZZ -0.01032 -0.03165 0.00000 0.00000 -0.00567 58 4XY 0.00000 0.00000 -0.02318 -0.00708 0.00000 59 4XZ 0.00000 0.00000 0.00012 -0.00597 0.00000 60 4YZ 0.00000 0.00000 -0.00597 -0.00012 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10581 0.10581 0.18593 0.22058 0.22058 1 1 H 1S 0.00089 -0.00722 0.04529 -0.07510 -0.07225 2 2S -0.00331 0.02697 0.31634 -1.36450 -1.31283 3 3PX 0.00192 0.00041 -0.00164 -0.01084 0.01129 4 3PY 0.00094 -0.00026 0.00356 -0.00503 0.00516 5 3PZ -0.00044 0.00355 0.01322 0.00012 0.00012 6 2 H 1S -0.00670 0.00284 0.04529 -0.02502 0.10116 7 2S 0.02501 -0.01061 0.31634 -0.45469 1.83811 8 3PX 0.00091 0.00153 -0.00226 -0.01365 -0.00341 9 3PY -0.00018 -0.00128 -0.00320 0.00967 0.00235 10 3PZ 0.00329 -0.00140 0.01322 0.00004 -0.00017 11 3 H 1S 0.00581 0.00438 0.04529 0.10012 -0.02891 12 2S -0.02170 -0.01636 0.31634 1.81919 -0.52528 13 3PX 0.00045 0.00009 0.00390 0.00049 0.00151 14 3PY 0.00126 -0.00174 -0.00036 0.00476 0.01649 15 3PZ -0.00286 -0.00215 0.01322 -0.00017 0.00005 16 4 H 1S -0.11074 -0.08354 -0.04239 -0.05227 0.01509 17 2S -1.25520 -0.94688 -0.43354 -0.09965 0.02876 18 3PX 0.00323 0.00338 0.00204 0.00091 -0.00040 19 3PY -0.00524 0.00624 -0.00019 -0.00048 -0.00134 20 3PZ -0.00456 -0.00344 0.00396 -0.01777 0.00513 21 5 H 1S -0.01698 0.13768 -0.04239 0.03920 0.03772 22 2S -0.19242 1.56048 -0.43354 0.07473 0.07192 23 3PX -0.00760 0.00102 -0.00086 0.00120 -0.00065 24 3PY -0.00288 -0.00459 0.00186 -0.00023 -0.00105 25 3PZ -0.00070 0.00567 0.00396 0.01333 0.01282 26 6 H 1S 0.12772 -0.05414 -0.04239 0.01306 -0.05281 27 2S 1.44762 -0.61360 -0.43354 0.02492 -0.10068 28 3PX -0.00014 -0.00718 -0.00119 0.00127 -0.00027 29 3PY 0.00532 0.00287 -0.00168 -0.00061 -0.00098 30 3PZ 0.00526 -0.00223 0.00396 0.00444 -0.01795 31 7 N 1S 0.00000 0.00000 0.02413 0.00000 0.00000 32 2S 0.00000 0.00000 -0.04924 0.00000 0.00000 33 2PX -0.35251 -0.21826 0.00000 0.00532 -0.00209 34 2PY -0.21826 0.35251 0.00000 -0.00209 -0.00532 35 2PZ 0.00000 0.00000 0.33364 0.00000 0.00000 36 3S 0.00000 0.00000 -0.18044 0.00000 0.00000 37 3PX -0.84945 -0.52595 0.00000 0.18061 -0.07069 38 3PY -0.52595 0.84945 0.00000 -0.07069 -0.18061 39 3PZ 0.00000 0.00000 0.80218 0.00000 0.00000 40 4XX -0.00848 -0.00927 -0.00647 -0.00180 0.00018 41 4YY 0.00848 0.00927 -0.00647 0.00180 -0.00018 42 4ZZ 0.00000 0.00000 0.03132 0.00000 0.00000 43 4XY 0.01070 -0.00979 0.00000 -0.00020 -0.00208 44 4XZ 0.00062 0.00038 0.00000 0.03315 -0.01297 45 4YZ 0.00038 -0.00062 0.00000 -0.01297 -0.03315 46 8 B 1S 0.00000 0.00000 -0.03287 0.00000 0.00000 47 2S 0.00000 0.00000 0.02308 0.00000 0.00000 48 2PX -0.02769 -0.01715 0.00000 -0.28224 0.11044 49 2PY -0.01715 0.02769 0.00000 0.11044 0.28224 50 2PZ 0.00000 0.00000 0.36050 0.00000 0.00000 51 3S 0.00000 0.00000 0.16801 0.00000 -0.00001 52 3PX 0.11942 0.07393 0.00000 -1.76249 0.68971 53 3PY 0.07393 -0.11942 0.00000 0.68971 1.76249 54 3PZ 0.00000 0.00000 1.36495 0.00000 0.00000 55 4XX -0.00280 -0.00306 0.01399 0.01673 -0.00163 56 4YY 0.00280 0.00306 0.01399 -0.01673 0.00163 57 4ZZ 0.00000 0.00000 -0.00821 0.00000 0.00000 58 4XY 0.00354 -0.00324 0.00000 0.00188 0.01931 59 4XZ -0.00525 -0.00325 0.00000 -0.01330 0.00521 60 4YZ -0.00325 0.00525 0.00000 0.00521 0.01330 16 17 18 19 20 V V V V V Eigenvalues -- 0.24957 0.45513 0.45513 0.47853 0.65291 1 1 H 1S 0.00260 0.20324 -0.14906 0.08488 -0.11979 2 2S -1.37565 0.07503 -0.05503 -0.07375 0.61167 3 3PX 0.00180 0.01472 -0.00690 0.00463 0.01098 4 3PY -0.00391 -0.02707 0.02165 -0.01005 -0.00864 5 3PZ -0.00058 0.00895 -0.00657 -0.00747 0.04178 6 2 H 1S 0.00260 0.02747 0.25054 0.08488 0.02329 7 2S -1.37564 0.01014 0.09250 -0.07375 -0.11892 8 3PX 0.00248 0.00521 0.02157 0.00639 0.01394 9 3PY 0.00351 0.00141 0.03116 0.00904 -0.01282 10 3PZ -0.00058 0.00121 0.01104 -0.00747 -0.00812 11 3 H 1S 0.00260 -0.23071 -0.10148 0.08488 0.09650 12 2S -1.37565 -0.08517 -0.03746 -0.07375 -0.49275 13 3PX -0.00428 0.03462 0.01558 -0.01102 0.00884 14 3PY 0.00039 -0.00459 0.00175 0.00102 -0.01329 15 3PZ -0.00058 -0.01016 -0.00447 -0.00747 -0.03366 16 4 H 1S -0.00717 0.12939 0.05691 0.12045 -0.53916 17 2S -0.04322 0.09962 0.04382 -0.16163 0.18006 18 3PX -0.00584 -0.00939 -0.00251 -0.01533 -0.00359 19 3PY 0.00054 -0.00568 0.01510 0.00141 0.04330 20 3PZ 0.00771 0.02659 0.01169 -0.03040 0.00421 21 5 H 1S -0.00717 -0.11398 0.08360 0.12045 0.66929 22 2S -0.04322 -0.08775 0.06436 -0.16163 -0.22352 23 3PX 0.00246 0.00544 0.01423 0.00644 -0.02380 24 3PY -0.00533 0.01106 0.00028 -0.01399 -0.00065 25 3PZ 0.00771 -0.02342 0.01718 -0.03040 -0.00522 26 6 H 1S -0.00717 -0.01540 -0.14051 0.12045 -0.13013 27 2S -0.04322 -0.01186 -0.10818 -0.16163 0.04346 28 3PX 0.00339 0.01252 -0.00697 0.00889 -0.05176 29 3PY 0.00479 -0.01014 -0.00681 0.01257 0.03883 30 3PZ 0.00771 -0.00317 -0.02887 -0.03040 0.00101 31 7 N 1S 0.04568 0.00000 0.00000 -0.00822 0.00000 32 2S -0.07655 0.00000 0.00000 0.15525 0.00000 33 2PX 0.00000 0.04939 0.02739 0.00000 0.26790 34 2PY 0.00000 -0.02739 0.04939 0.00000 -0.27578 35 2PZ 0.09085 0.00000 0.00000 -0.05083 0.00000 36 3S -0.59636 0.00000 0.00000 -0.50683 0.00000 37 3PX 0.00000 -0.05735 -0.03180 0.00000 -0.81704 38 3PY 0.00000 0.03180 -0.05735 0.00000 0.84107 39 3PZ 0.54320 0.00000 0.00000 -0.09427 0.00000 40 4XX 0.00357 0.03060 0.00718 0.07592 -0.11819 41 4YY 0.00357 -0.03060 -0.00718 0.07592 0.11819 42 4ZZ 0.04105 0.00000 0.00000 -0.10766 0.00000 43 4XY 0.00000 0.00830 -0.03533 0.00000 -0.07891 44 4XZ 0.00000 -0.01939 -0.01075 0.00000 0.05578 45 4YZ 0.00000 0.01075 -0.01939 0.00000 -0.05742 46 8 B 1S -0.19489 0.00000 0.00000 0.00080 0.00000 47 2S 0.29654 0.00000 0.00000 -0.21648 0.00000 48 2PX 0.00000 -0.86954 -0.48216 0.00000 -0.14475 49 2PY 0.00000 0.48216 -0.86954 0.00000 0.14901 50 2PZ 0.02159 0.00000 0.00000 -1.11177 0.00000 51 3S 3.13764 0.00000 0.00000 0.43165 0.00000 52 3PX 0.00000 1.19131 0.66058 0.00000 0.72698 53 3PY 0.00000 -0.66058 1.19131 0.00000 -0.74836 54 3PZ 0.04680 0.00000 0.00000 1.28410 0.00000 55 4XX 0.03485 -0.03274 -0.00768 -0.00097 -0.01655 56 4YY 0.03485 0.03274 0.00768 -0.00097 0.01655 57 4ZZ 0.03509 0.00000 0.00000 -0.02953 0.00000 58 4XY 0.00000 -0.00887 0.03780 0.00000 -0.01105 59 4XZ 0.00000 0.01194 0.00662 0.00000 -0.09320 60 4YZ 0.00000 -0.00662 0.01194 0.00000 0.09594 21 22 23 24 25 V V V V V Eigenvalues -- 0.65291 0.66846 0.78881 0.80137 0.80137 1 1 H 1S -0.04226 -0.21627 -0.25851 0.07575 0.07255 2 2S 0.21583 -0.58738 -0.27908 -0.02305 -0.02206 3 3PX -0.01453 0.00188 0.00639 -0.00133 0.00279 4 3PY -0.01152 -0.00409 -0.01388 -0.00245 -0.00047 5 3PZ 0.01474 0.01377 -0.00521 -0.02073 -0.01985 6 2 H 1S 0.12487 -0.21627 -0.25851 -0.10070 0.02933 7 2S -0.63764 -0.58738 -0.27908 0.03063 -0.00893 8 3PX -0.01035 0.00260 0.00882 -0.00054 0.00291 9 3PY -0.00856 0.00367 0.01248 -0.00233 -0.00127 10 3PZ -0.04355 0.01377 -0.00521 0.02756 -0.00803 11 3 H 1S -0.08261 -0.21627 -0.25851 0.02495 -0.10188 12 2S 0.42181 -0.58738 -0.27908 -0.00758 0.03099 13 3PX -0.00987 -0.00448 -0.01522 -0.00084 0.00216 14 3PY -0.01367 0.00041 0.00140 -0.00308 -0.00097 15 3PZ 0.02881 0.01377 -0.00521 -0.00683 0.02788 16 4 H 1S 0.46155 0.18955 -0.54880 0.11460 -0.46795 17 2S -0.15415 0.04835 0.26657 -0.39093 1.59631 18 3PX 0.01102 0.00330 0.07753 -0.03107 0.13997 19 3PY 0.04918 -0.00030 -0.00714 0.03603 -0.00478 20 3PZ -0.00360 -0.03236 -0.01001 0.01574 -0.06426 21 5 H 1S 0.23615 0.18956 -0.54880 0.34796 0.33322 22 2S -0.07886 0.04835 0.26657 -1.18698 -1.13671 23 3PX 0.05497 -0.00139 -0.03258 0.06486 0.01935 24 3PY 0.02896 0.00301 0.07072 -0.08459 -0.10070 25 3PZ -0.00184 -0.03236 -0.01001 0.04778 0.04575 26 6 H 1S -0.69770 0.18956 -0.54880 -0.46256 0.13473 27 2S 0.23301 0.04835 0.26657 1.57791 -0.45960 28 3PX 0.01549 -0.00191 -0.04495 -0.08756 -0.00341 29 3PY 0.00101 -0.00270 -0.06357 -0.10735 0.05172 30 3PZ 0.00544 -0.03236 -0.01001 -0.06351 0.01850 31 7 N 1S 0.00000 0.02554 -0.04288 0.00000 0.00000 32 2S 0.00000 -0.15170 0.56211 0.00000 0.00000 33 2PX -0.27578 0.00000 0.00000 0.27898 -0.80905 34 2PY -0.26790 0.00000 0.00000 0.80905 0.27898 35 2PZ 0.00000 0.70016 0.03111 0.00000 0.00000 36 3S 0.00000 -0.22694 -1.26457 0.00000 0.00000 37 3PX 0.84107 0.00000 0.00000 -0.50280 1.45815 38 3PY 0.81704 0.00000 0.00000 -1.45815 -0.50280 39 3PZ 0.00000 -0.97452 0.61164 0.00000 0.00000 40 4XX 0.06834 0.01012 -0.02217 0.00868 -0.15380 41 4YY -0.06834 0.01012 -0.02217 -0.00868 0.15380 42 4ZZ 0.00000 -0.09682 0.14336 0.00000 0.00000 43 4XY -0.13648 0.00000 0.00000 -0.17760 -0.01003 44 4XZ -0.05742 0.00000 0.00000 -0.04214 0.12221 45 4YZ -0.05578 0.00000 0.00000 -0.12221 -0.04214 46 8 B 1S 0.00000 -0.10334 -0.05781 0.00000 0.00000 47 2S 0.00000 -1.00459 -0.75856 0.00000 0.00000 48 2PX 0.14901 0.00000 0.00000 0.03166 -0.09182 49 2PY 0.14475 0.00000 0.00000 0.09182 0.03166 50 2PZ 0.00000 0.05562 -0.26128 0.00000 0.00000 51 3S 0.00000 2.33154 2.22332 -0.00001 0.00000 52 3PX -0.74836 0.00000 0.00000 -0.02293 0.06647 53 3PY -0.72698 0.00000 0.00000 -0.06647 -0.02293 54 3PZ 0.00000 -0.47557 0.59548 0.00000 0.00000 55 4XX 0.00957 -0.03183 -0.09020 0.00139 -0.02455 56 4YY -0.00957 -0.03183 -0.09020 -0.00139 0.02455 57 4ZZ 0.00000 -0.19804 0.13223 0.00000 0.00000 58 4XY -0.01911 0.00000 0.00000 -0.02835 -0.00160 59 4XZ 0.09594 0.00000 0.00000 0.00096 -0.00277 60 4YZ 0.09320 0.00000 0.00000 0.00277 0.00096 26 27 28 29 30 V V V V V Eigenvalues -- 0.88751 0.95638 0.95638 0.99939 1.18484 1 1 H 1S -0.19538 0.29035 -0.76667 0.57129 0.07803 2 2S -0.67291 -0.62750 1.65692 -1.61054 -0.09033 3 3PX -0.00017 -0.05012 0.01121 -0.02368 -0.01637 4 3PY 0.00038 0.00323 -0.06433 0.05140 0.03793 5 3PZ -0.00314 -0.00438 0.01157 0.00287 0.10624 6 2 H 1S -0.19538 -0.80913 0.13189 0.57129 -0.03832 7 2S -0.67291 1.74869 -0.28503 -1.61053 0.04435 8 3PX -0.00024 0.03226 -0.04433 -0.03267 0.08096 9 3PY -0.00034 0.05878 0.01805 -0.04620 -0.03241 10 3PZ -0.00314 0.01221 -0.00199 0.00287 -0.05217 11 3 H 1S -0.19538 0.51878 0.63479 0.57129 -0.03971 12 2S -0.67291 -1.12119 -1.37189 -1.61054 0.04598 13 3PX 0.00041 0.03917 0.05478 0.05635 -0.02862 14 3PY -0.00004 -0.04034 0.02497 -0.00519 -0.08153 15 3PZ -0.00314 -0.00783 -0.00958 0.00287 -0.05407 16 4 H 1S 0.13045 0.05862 0.07173 -0.11565 0.04770 17 2S -1.08097 0.20051 0.24535 0.07533 0.06282 18 3PX -0.06804 0.01625 0.01388 0.01535 -0.03369 19 3PY 0.00627 0.03069 -0.02758 -0.00141 -0.16085 20 3PZ 0.01317 0.00258 0.00316 -0.02323 -0.06578 21 5 H 1S 0.13045 0.03281 -0.08663 -0.11565 -0.09373 22 2S -1.08097 0.11223 -0.29632 0.07533 -0.12343 23 3PX 0.02859 0.03203 0.02158 -0.00645 -0.01367 24 3PY -0.06206 0.02299 -0.01180 0.01400 0.03434 25 3PZ 0.01317 0.00145 -0.00382 -0.02323 0.12926 26 6 H 1S 0.13045 -0.09143 0.01490 -0.11565 0.04603 27 2S -1.08097 -0.31274 0.05097 0.07533 0.06062 28 3PX 0.03945 0.01747 0.03139 -0.00890 0.14536 29 3PY 0.05579 0.01317 -0.02636 -0.01259 -0.08059 30 3PZ 0.01317 -0.00403 0.00066 -0.02323 -0.06348 31 7 N 1S 0.01408 0.00000 0.00000 -0.01120 0.00000 32 2S -0.73942 0.00000 0.00000 0.30437 0.00000 33 2PX 0.00000 -0.10042 -0.10212 0.00000 -0.03322 34 2PY 0.00000 -0.10212 0.10042 0.00000 0.07021 35 2PZ -0.63361 0.00000 0.00000 -0.10324 0.00000 36 3S 1.37264 0.00000 0.00000 -0.90319 0.00000 37 3PX 0.00000 0.27313 0.27773 0.00000 0.13250 38 3PY 0.00000 0.27773 -0.27313 0.00000 -0.27999 39 3PZ 1.97012 0.00000 0.00000 0.37931 0.00000 40 4XX -0.04583 0.02386 0.04352 0.03861 0.14574 41 4YY -0.04583 -0.02386 -0.04352 0.03861 -0.14574 42 4ZZ -0.11977 0.00000 0.00000 -0.00942 0.00000 43 4XY 0.00000 -0.05025 0.02755 0.00000 0.19278 44 4XZ 0.00000 0.04998 0.05082 0.00000 0.15889 45 4YZ 0.00000 0.05082 -0.04998 0.00000 -0.33578 46 8 B 1S -0.08726 0.00000 0.00000 0.02248 0.00000 47 2S -1.39057 0.00000 0.00000 -1.68194 0.00000 48 2PX 0.00000 -0.41953 -0.42657 0.00000 0.03231 49 2PY 0.00000 -0.42657 0.41953 0.00000 -0.06827 50 2PZ -0.03099 0.00000 0.00000 0.29474 0.00000 51 3S 4.22082 0.00000 0.00000 4.48575 0.00000 52 3PX 0.00000 0.93542 0.95110 0.00000 -0.04674 53 3PY 0.00000 0.95110 -0.93542 0.00000 0.09875 54 3PZ 0.85736 0.00000 0.00000 -0.31824 0.00000 55 4XX -0.06595 0.15854 0.28927 0.13180 -0.15495 56 4YY -0.06595 -0.15854 -0.28927 0.13180 0.15495 57 4ZZ 0.08358 0.00000 0.00000 -0.17442 0.00000 58 4XY 0.00000 -0.33402 0.18306 0.00000 -0.20494 59 4XZ 0.00000 -0.11787 -0.11985 0.00000 -0.24450 60 4YZ 0.00000 -0.11985 0.11787 0.00000 0.51670 31 32 33 34 35 V V V V V Eigenvalues -- 1.18484 1.44171 1.54938 1.54938 1.66113 1 1 H 1S 0.00080 0.21590 0.13827 -0.05439 0.27568 2 2S -0.00094 0.41961 0.22535 -0.08864 -0.42548 3 3PX -0.08860 -0.00461 0.02730 0.02993 -0.01989 4 3PY -0.04035 0.01002 -0.02281 0.02771 0.04317 5 3PZ 0.00109 -0.02632 -0.20695 0.08140 -0.08130 6 2 H 1S -0.06798 0.21590 -0.11624 -0.09255 0.27568 7 2S 0.07870 0.41961 -0.18944 -0.15084 -0.42548 8 3PX -0.01826 -0.00637 -0.03680 0.01420 -0.02744 9 3PY 0.05698 -0.00900 -0.00707 -0.03639 -0.03881 10 3PZ -0.09255 -0.02632 0.17397 0.13852 -0.08130 11 3 H 1S 0.06718 0.21590 -0.02203 0.14694 0.27568 12 2S -0.07776 0.41961 -0.03591 0.23948 -0.42548 13 3PX 0.03086 0.01098 0.00888 -0.03345 0.04733 14 3PY -0.05260 -0.00101 0.04057 0.00929 -0.00436 15 3PZ 0.09146 -0.02632 0.03298 -0.21992 -0.08130 16 4 H 1S -0.08069 -0.52062 -0.02711 0.18080 0.28282 17 2S -0.10626 -0.25995 -0.02181 0.14547 0.02146 18 3PX 0.02279 0.01739 -0.02795 0.12835 -0.03273 19 3PY -0.09902 -0.00160 -0.09062 -0.02580 0.00302 20 3PZ 0.11128 -0.01946 -0.04613 0.30762 0.06922 21 5 H 1S -0.00096 -0.52062 0.17013 -0.06692 0.28282 22 2S -0.00127 -0.25995 0.13689 -0.05385 0.02146 23 3PX -0.17241 -0.00731 -0.08246 -0.05916 0.01375 24 3PY -0.07901 0.01586 0.09688 -0.08030 -0.02985 25 3PZ 0.00133 -0.01946 0.28947 -0.11386 0.06922 26 6 H 1S 0.08165 -0.52062 -0.14302 -0.11388 0.28282 27 2S 0.10753 -0.25995 -0.11508 -0.09163 0.02146 28 3PX -0.05748 -0.01008 0.10718 -0.01260 0.01898 29 3PY 0.08003 -0.01426 0.05033 0.10933 0.02683 30 3PZ -0.11261 -0.01946 -0.24334 -0.19376 0.06922 31 7 N 1S 0.00000 -0.12521 0.00000 0.00000 0.08438 32 2S 0.00000 -1.67503 0.00000 0.00000 0.20441 33 2PX 0.07021 0.00000 0.00764 -0.13403 0.00000 34 2PY 0.03322 0.00000 -0.13403 -0.00764 0.00000 35 2PZ 0.00000 0.33072 0.00000 0.00000 0.26181 36 3S 0.00000 4.73537 0.00000 0.00000 -1.56035 37 3PX -0.27999 0.00000 -0.03770 0.66128 0.00000 38 3PY -0.13250 0.00000 0.66128 0.03770 0.00000 39 3PZ 0.00000 -0.89921 0.00000 0.00000 -0.02086 40 4XX -0.16696 -0.25736 0.07005 -0.20278 -0.07772 41 4YY 0.16696 -0.25736 -0.07005 0.20278 -0.07772 42 4ZZ 0.00000 -0.27627 0.00000 0.00000 0.48513 43 4XY 0.16829 0.00000 0.23416 0.08089 0.00000 44 4XZ -0.33578 0.00000 0.02413 -0.42322 0.00000 45 4YZ -0.15889 0.00000 -0.42322 -0.02413 0.00000 46 8 B 1S 0.00000 0.08774 0.00000 0.00000 0.00332 47 2S 0.00000 0.46499 0.00000 0.00000 -0.75957 48 2PX -0.06827 0.00000 0.00075 -0.01311 0.00000 49 2PY -0.03231 0.00000 -0.01311 -0.00075 0.00000 50 2PZ 0.00000 -0.39904 0.00000 0.00000 -0.07777 51 3S 0.00000 -2.99472 0.00000 0.00000 1.62038 52 3PX 0.09875 0.00000 0.03337 -0.58545 0.00000 53 3PY 0.04674 0.00000 -0.58545 -0.03337 0.00000 54 3PZ 0.00000 -0.78242 0.00000 0.00000 0.58266 55 4XX 0.17748 -0.01961 0.08502 -0.24607 -0.34411 56 4YY -0.17748 -0.01961 -0.08502 0.24607 -0.34411 57 4ZZ 0.00000 -0.02679 0.00000 0.00000 0.88037 58 4XY -0.17892 0.00000 0.28413 0.09817 0.00000 59 4XZ 0.51670 0.00000 0.02705 -0.47452 0.00000 60 4YZ 0.24450 0.00000 -0.47452 -0.02705 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 1.76059 1.76059 2.00501 2.08663 2.18089 1 1 H 1S -0.53969 0.50847 0.00000 0.00000 0.02580 2 2S 0.12126 -0.11425 0.00000 0.00000 0.10673 3 3PX 0.19212 0.07841 -0.00118 -0.52512 -0.01497 4 3PY -0.07634 0.19143 -0.00055 -0.24191 -0.02992 5 3PZ -0.03826 0.03605 0.00000 0.00000 0.08128 6 2 H 1S -0.17050 -0.72162 0.00000 0.00000 -0.02476 7 2S 0.03831 0.16214 0.00000 0.00000 -0.10244 8 3PX 0.19250 0.07656 0.00106 0.47206 0.01252 9 3PY -0.07819 0.19106 -0.00075 -0.33381 -0.03344 10 3PZ -0.01209 -0.05116 0.00000 0.00000 -0.07801 11 3 H 1S 0.71019 0.21315 0.00000 0.00000 -0.00104 12 2S -0.15957 -0.04789 0.00000 0.00000 -0.00429 13 3PX 0.19071 0.07716 0.00012 0.05306 -0.00427 14 3PY -0.07759 0.19284 0.00130 0.57572 -0.05549 15 3PZ 0.05035 0.01511 0.00000 0.00000 -0.00327 16 4 H 1S 0.05558 0.01668 0.00000 0.00000 -0.02525 17 2S -0.02527 -0.00759 0.00000 0.00000 0.00225 18 3PX -0.02004 -0.00325 0.05381 -0.00012 -0.00647 19 3PY -0.00647 0.02800 0.58396 -0.00132 -0.22377 20 3PZ -0.08035 -0.02412 0.00000 0.00000 0.00104 21 5 H 1S -0.04224 0.03980 0.00000 0.00000 0.62875 22 2S 0.01921 -0.01809 0.00000 0.00000 -0.05605 23 3PX 0.01178 0.02484 -0.53263 0.00121 0.05154 24 3PY 0.02163 -0.00382 -0.24538 0.00056 -0.36244 25 3PZ 0.06106 -0.05753 0.00000 0.00000 -0.02582 26 6 H 1S -0.01335 -0.05648 0.00000 0.00000 -0.60349 27 2S 0.00607 0.02568 0.00000 0.00000 0.05380 28 3PX 0.02020 -0.01677 0.47882 -0.00109 -0.09756 29 3PY -0.01998 -0.01224 -0.33858 0.00077 -0.34335 30 3PZ 0.01929 0.08164 0.00000 0.00000 0.02478 31 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX -0.01637 -0.00661 0.00000 0.00000 -0.01366 34 2PY 0.00661 -0.01637 0.00000 0.00000 -0.24191 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX 0.11600 0.04680 0.00000 0.00000 0.04882 38 3PY -0.04680 0.11600 0.00000 0.00000 0.86456 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.02448 -0.00265 0.00000 0.00000 0.11638 41 4YY 0.02448 0.00265 0.00000 0.00000 -0.11638 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY -0.00306 0.02827 0.00000 0.00000 0.60303 44 4XZ 0.01336 0.00538 0.00000 0.00000 0.02151 45 4YZ -0.00538 0.01336 0.00000 0.00000 0.38096 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX -0.11933 -0.04815 0.00000 0.00000 -0.00197 49 2PY 0.04815 -0.11933 0.00000 0.00000 -0.03481 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 52 3PX -0.36533 -0.14740 0.00000 0.00000 -0.01603 53 3PY 0.14740 -0.36533 0.00000 0.00000 -0.28393 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.63692 -0.06890 0.00000 0.00000 0.01602 56 4YY 0.63692 0.06890 0.00000 0.00000 -0.01602 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY -0.07956 0.73545 0.00000 0.00000 0.08301 59 4XZ 0.37758 0.15234 0.00000 0.00000 -0.00889 60 4YZ -0.15234 0.37758 0.00000 0.00000 -0.15738 41 42 43 44 45 V V V V V Eigenvalues -- 2.18089 2.27051 2.27051 2.29472 2.44316 1 1 H 1S -0.01370 -0.07931 0.04504 0.06932 -0.09060 2 2S -0.05667 0.25627 -0.14554 -0.32627 0.32613 3 3PX -0.04931 -0.09368 -0.07202 -0.01407 -0.01931 4 3PY -0.01049 0.06185 -0.09281 0.03053 0.02399 5 3PZ -0.04315 0.45761 -0.25989 -0.16196 0.44304 6 2 H 1S -0.01549 0.00065 -0.09121 0.06932 0.04402 7 2S -0.06410 -0.00209 0.29470 -0.32627 -0.15845 8 3PX -0.04579 -0.09743 -0.06402 -0.01941 -0.31952 9 3PY 0.01700 0.06985 -0.08906 -0.02745 0.24372 10 3PZ -0.04881 -0.00373 0.52624 -0.16196 -0.21525 11 3 H 1S 0.02919 0.07866 0.04616 0.06932 0.04658 12 2S 0.12076 -0.25418 -0.14916 -0.32627 -0.16768 13 3PX -0.02374 -0.08863 -0.06477 0.03348 0.02088 14 3PY 0.00021 0.06910 -0.09787 -0.00309 0.39385 15 3PZ 0.09196 -0.45388 -0.26635 -0.16196 -0.22779 16 4 H 1S 0.71143 -0.05767 -0.03384 -0.07889 -0.02130 17 2S -0.06342 0.21158 0.12417 -0.14069 -0.11920 18 3PX -0.39593 -0.16406 -0.12497 0.03126 -0.02377 19 3PY 0.02852 0.15219 -0.22204 -0.00288 -0.33620 20 3PZ -0.02921 -0.46659 -0.27383 -0.28344 0.16425 21 5 H 1S -0.33385 0.05814 -0.03302 -0.07889 0.04142 22 2S 0.02976 -0.21332 0.12115 -0.14069 0.23186 23 3PX -0.25727 -0.19576 -0.17049 -0.01314 0.01166 24 3PY 0.08653 0.10667 -0.19034 0.02852 -0.01000 25 3PZ 0.01371 0.47043 -0.26716 -0.28344 -0.31947 26 6 H 1S -0.37759 -0.00047 0.06686 -0.07889 -0.02013 27 2S 0.03366 0.00174 -0.24532 -0.14069 -0.11266 28 3PX -0.27636 -0.21933 -0.12028 -0.01813 0.27644 29 3PY -0.06256 0.15689 -0.16677 -0.02563 -0.20379 30 3PZ 0.01550 -0.00385 0.54099 -0.28344 0.15523 31 7 N 1S 0.00000 0.00000 0.00000 0.06454 0.00000 32 2S 0.00000 0.00000 0.00000 0.27941 0.00000 33 2PX -0.24191 -0.03894 -0.02795 0.00000 -0.02053 34 2PY 0.01366 0.02795 -0.03894 0.00000 0.04271 35 2PZ 0.00000 0.00000 0.00000 -0.09250 0.00000 36 3S 0.00000 0.00000 0.00000 -1.53310 0.00000 37 3PX 0.86456 0.25890 0.18585 0.00000 -0.25028 38 3PY -0.04882 -0.18585 0.25890 0.00000 0.52076 39 3PZ 0.00000 0.00000 0.00000 1.59857 0.00000 40 4XX -0.52224 0.08037 0.02906 0.43270 -0.07851 41 4YY 0.52224 -0.08037 -0.02906 0.43270 0.07851 42 4ZZ 0.00000 0.00000 0.00000 -0.74657 0.00000 43 4XY 0.13438 0.03355 -0.09280 0.00000 -0.10259 44 4XZ 0.38096 -0.27643 -0.19843 0.00000 0.14833 45 4YZ -0.02151 0.19843 -0.27643 0.00000 -0.30864 46 8 B 1S 0.00000 0.00000 0.00000 -0.09073 0.00000 47 2S 0.00000 0.00000 0.00000 0.25344 0.00000 48 2PX -0.03481 -0.07169 -0.05146 0.00000 0.06119 49 2PY 0.00197 0.05146 -0.07169 0.00000 -0.12732 50 2PZ 0.00000 0.00000 0.00000 0.64865 0.00000 51 3S 0.00000 0.00000 0.00000 2.00523 0.00000 52 3PX -0.28393 0.24359 0.17486 0.00000 0.19237 53 3PY 0.01603 -0.17486 0.24359 0.00000 -0.40026 54 3PZ 0.00000 0.00000 0.00000 0.80133 0.00000 55 4XX -0.07189 0.00105 0.00038 -0.42670 -0.09321 56 4YY 0.07189 -0.00105 -0.00038 -0.42670 0.09321 57 4ZZ 0.00000 0.00000 0.00000 0.67472 0.00000 58 4XY 0.01850 0.00044 -0.00121 0.00000 -0.12180 59 4XZ -0.15738 0.12625 0.09063 0.00000 0.19564 60 4YZ 0.00889 -0.09063 0.12625 0.00000 -0.40706 46 47 48 49 50 V V V V V Eigenvalues -- 2.44316 2.44821 2.69139 2.69139 2.72394 1 1 H 1S -0.00148 0.06264 -0.07438 0.01799 -0.02199 2 2S 0.00533 -0.03457 0.36850 -0.08911 0.03603 3 3PX 0.41705 -0.08100 0.24501 0.60635 0.01532 4 3PY 0.19266 0.17582 -0.13175 0.33848 -0.03325 5 3PZ 0.00724 0.56919 -0.32240 0.07795 0.07874 6 2 H 1S 0.07920 0.06264 0.05277 0.05542 -0.02199 7 2S -0.28510 -0.03457 -0.26142 -0.27457 0.03603 8 3PX 0.19732 -0.11177 -0.51221 0.30544 0.02114 9 3PY -0.10756 -0.15806 0.16917 -0.41874 0.02989 10 3PZ -0.38730 0.56919 0.22871 0.24023 0.07874 11 3 H 1S -0.07772 0.06264 0.02161 -0.07341 -0.02199 12 2S 0.27977 -0.03457 -0.10708 0.36368 0.03603 13 3PX 0.04719 0.19276 0.12700 -0.19988 -0.03646 14 3PY 0.23284 -0.01777 0.67448 0.22046 0.00336 15 3PZ 0.38006 0.56919 0.09369 -0.31818 0.07874 16 4 H 1S 0.03554 -0.05083 -0.00044 0.00151 -0.00239 17 2S 0.19891 0.04804 0.07029 -0.23873 -0.18820 18 3PX -0.03046 0.02219 0.05517 -0.11436 -0.27065 19 3PY -0.19999 -0.00205 0.21147 0.07429 0.02494 20 3PZ -0.27407 0.01092 -0.03988 0.13545 -0.58581 21 5 H 1S 0.00068 -0.05083 0.00153 -0.00037 -0.00239 22 2S 0.00378 0.04804 -0.24189 0.05849 -0.18820 23 3PX -0.35666 -0.00933 0.09916 0.18607 0.11372 24 3PY -0.16456 0.02024 -0.08896 0.11828 -0.24686 25 3PZ -0.00521 0.01092 0.13725 -0.03318 -0.58581 26 6 H 1S -0.03621 -0.05083 -0.00109 -0.00114 -0.00239 27 2S -0.20269 0.04804 0.17160 0.18024 -0.18820 28 3PX -0.16287 -0.01287 -0.18302 0.07395 0.15692 29 3PY 0.10022 -0.01820 0.02316 -0.16390 0.22192 30 3PZ 0.27928 0.01092 -0.09736 -0.10227 -0.58581 31 7 N 1S 0.00000 -0.01378 0.00000 0.00000 -0.02850 32 2S 0.00000 -0.05286 0.00000 0.00000 0.05513 33 2PX 0.04271 0.00000 0.02315 -0.11753 0.00000 34 2PY 0.02053 0.00000 -0.11753 -0.02315 0.00000 35 2PZ 0.00000 0.03567 0.00000 0.00000 -0.01457 36 3S 0.00000 0.35245 0.00000 0.00000 0.37230 37 3PX 0.52076 0.00000 0.04257 -0.21614 0.00000 38 3PY 0.25028 0.00000 -0.21614 -0.04257 0.00000 39 3PZ 0.00000 -0.06942 0.00000 0.00000 0.69003 40 4XX 0.08885 0.05794 0.05952 -0.11715 -0.38573 41 4YY -0.08885 0.05794 -0.05952 0.11715 -0.38573 42 4ZZ 0.00000 -0.26728 0.00000 0.00000 0.61794 43 4XY -0.09065 0.00000 0.13528 0.06873 0.00000 44 4XZ -0.30864 0.00000 -0.00950 0.04822 0.00000 45 4YZ -0.14833 0.00000 0.04822 0.00950 0.00000 46 8 B 1S 0.00000 0.00105 0.00000 0.00000 -0.01077 47 2S 0.00000 0.23597 0.00000 0.00000 0.23365 48 2PX -0.12732 0.00000 0.01912 -0.09713 0.00000 49 2PY -0.06119 0.00000 -0.09713 -0.01912 0.00000 50 2PZ 0.00000 -0.06187 0.00000 0.00000 0.00350 51 3S 0.00000 -0.30731 0.00000 0.00000 0.18372 52 3PX -0.40026 0.00000 0.07235 -0.36743 0.00000 53 3PY -0.19237 0.00000 -0.36743 -0.07235 0.00000 54 3PZ 0.00000 -0.42283 0.00000 0.00000 0.07079 55 4XX 0.10548 -0.20895 -0.17565 0.34566 -0.07717 56 4YY -0.10548 -0.20895 0.17565 -0.34566 -0.07717 57 4ZZ 0.00000 0.39053 0.00000 0.00000 -0.21855 58 4XY -0.10763 0.00000 -0.39913 -0.20283 0.00000 59 4XZ -0.40706 0.00000 -0.08458 0.42949 0.00000 60 4YZ -0.19564 0.00000 0.42949 0.08458 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 2.90688 2.90688 3.03973 3.16386 3.21833 1 1 H 1S 0.02274 0.01813 -0.21684 0.07808 0.32673 2 2S 0.00011 0.00010 -0.37848 0.11656 0.27757 3 3PX -0.01233 0.08224 -0.27560 0.09376 0.19400 4 3PY -0.09129 -0.03035 0.59826 -0.20352 -0.55406 5 3PZ 0.15080 0.12016 -0.20146 0.03963 0.11340 6 2 H 1S -0.02707 0.01063 -0.21684 0.07808 -0.52138 7 2S -0.00014 0.00005 -0.37848 0.11656 -0.44293 8 3PX -0.02976 0.08123 -0.38031 0.12938 -0.53007 9 3PY -0.09230 -0.01291 -0.53780 0.18295 -0.76735 10 3PZ -0.17946 0.07052 -0.20146 0.03963 -0.18096 11 3 H 1S 0.00433 -0.02876 -0.21684 0.07808 0.19466 12 2S 0.00003 -0.00014 -0.37848 0.11656 0.16537 13 3PX -0.02192 0.09683 0.65591 -0.22313 -0.35275 14 3PY -0.07670 -0.02075 -0.06045 0.02057 -0.03365 15 3PZ 0.02866 -0.19068 -0.20146 0.03963 0.06756 16 4 H 1S 0.00216 -0.01438 -0.10998 -0.38439 0.17343 17 2S -0.01547 0.10292 -0.11615 -0.47587 0.11591 18 3PX 0.05876 0.06764 -0.20850 -0.62810 0.19569 19 3PY 0.73229 0.10467 0.01921 0.05788 -0.13655 20 3PZ -0.06490 0.43172 0.06953 0.24242 -0.05124 21 5 H 1S 0.01137 0.00906 -0.10998 -0.38439 0.29112 22 2S -0.08139 -0.06486 -0.11615 -0.47587 0.19457 23 3PX 0.43958 -0.51243 0.08761 0.26392 -0.23616 24 3PY 0.15222 -0.27614 -0.19017 -0.57289 0.27449 25 3PZ -0.34143 -0.27207 0.06953 0.24242 -0.08602 26 6 H 1S -0.01353 0.00532 -0.10998 -0.38439 -0.46456 27 2S 0.09686 -0.03806 -0.11615 -0.47587 -0.31049 28 3PX -0.25319 -0.55219 0.12089 0.36418 0.33574 29 3PY 0.11246 0.41662 0.17096 0.51501 0.44296 30 3PZ 0.40633 -0.15965 0.06953 0.24242 0.13726 31 7 N 1S 0.00000 0.00000 -0.08112 -0.18252 0.00000 32 2S 0.00000 0.00000 0.28858 0.76958 0.00000 33 2PX 0.01894 -0.07704 0.00000 0.00000 0.18316 34 2PY 0.07704 0.01894 0.00000 0.00000 0.36034 35 2PZ 0.00000 0.00000 0.05152 0.37283 0.00000 36 3S 0.00000 0.00000 0.67689 1.61582 0.00000 37 3PX -0.07823 0.31815 0.00000 0.00000 0.23956 38 3PY -0.31815 -0.07823 0.00000 0.00000 0.47132 39 3PZ 0.00000 0.00000 0.01102 0.65030 0.00000 40 4XX 0.02197 0.63560 -0.13518 -0.01367 -0.05614 41 4YY -0.02197 -0.63560 -0.13518 -0.01367 0.05614 42 4ZZ 0.00000 0.00000 -0.10464 -0.90302 0.00000 43 4XY 0.73393 -0.02537 0.00000 0.00000 0.32895 44 4XZ -0.13790 0.56079 0.00000 0.00000 0.20015 45 4YZ -0.56079 -0.13790 0.00000 0.00000 0.39378 46 8 B 1S 0.00000 0.00000 -0.10283 0.02799 0.00000 47 2S 0.00000 0.00000 0.85860 -0.44425 0.00000 48 2PX -0.03723 0.15138 0.00000 0.00000 -0.37003 49 2PY -0.15138 -0.03723 0.00000 0.00000 -0.72793 50 2PZ 0.00000 0.00000 -0.33456 0.24943 0.00000 51 3S 0.00000 0.00000 0.58023 0.08976 0.00000 52 3PX 0.02821 -0.11476 0.00000 0.00000 -0.14534 53 3PY 0.11476 0.02821 0.00000 0.00000 -0.28592 54 3PZ 0.00000 0.00000 -0.15018 0.22972 0.00000 55 4XX 0.00289 0.08336 0.21100 -0.09320 -0.13115 56 4YY -0.00289 -0.08336 0.21100 -0.09320 0.13115 57 4ZZ 0.00000 0.00000 -0.61411 0.48128 0.00000 58 4XY 0.09626 -0.00333 0.00000 0.00000 0.76848 59 4XZ -0.03604 0.14660 0.00000 0.00000 0.18671 60 4YZ -0.14660 -0.03604 0.00000 0.00000 0.36730 56 57 58 59 60 V V V V V Eigenvalues -- 3.21833 3.40167 3.40167 3.63740 4.11372 1 1 H 1S 0.41341 -0.26704 0.14155 0.27282 0.01579 2 2S 0.35120 -0.22300 0.11821 -0.29919 0.28249 3 3PX 0.34931 -0.14108 0.17807 0.10459 -0.00557 4 3PY -0.65321 0.41872 -0.17436 -0.22704 0.01210 5 3PZ 0.14349 -0.18772 0.09950 0.06162 -0.00767 6 2 H 1S 0.07625 0.25611 0.16049 0.27282 0.01579 7 2S 0.06478 0.21387 0.13402 -0.29919 0.28249 8 3PX 0.13602 0.19970 0.22197 0.14433 -0.00769 9 3PY 0.07085 0.37482 0.16642 0.20410 -0.01088 10 3PZ 0.02646 0.18003 0.11282 0.06162 -0.00767 11 3 H 1S -0.48966 0.01094 -0.30204 0.27282 0.01579 12 2S -0.41598 0.00913 -0.25223 -0.29919 0.28249 13 3PX 0.86973 -0.00870 0.49514 -0.24892 0.01326 14 3PY -0.10646 0.10165 -0.04198 0.02294 -0.00122 15 3PZ -0.16995 0.00769 -0.21232 0.06162 -0.00767 16 4 H 1S -0.43629 -0.03448 0.95170 0.07929 0.41652 17 2S -0.29160 -0.02166 0.59781 -0.11633 -0.23892 18 3PX -0.52382 -0.03784 0.96628 0.08764 0.52240 19 3PY 0.00116 -0.02750 -0.09016 -0.00808 -0.04814 20 3PZ 0.12891 0.01435 -0.39619 0.05137 -0.16669 21 5 H 1S 0.36835 0.84144 -0.44599 0.07929 0.41652 22 2S 0.24618 0.52855 -0.28015 -0.11633 -0.23892 23 3PX -0.11277 -0.37215 0.16552 -0.03683 -0.21951 24 3PY 0.43300 0.77326 -0.42448 0.07994 0.47648 25 3PZ -0.10883 -0.35028 0.18566 0.05137 -0.16669 26 6 H 1S 0.06795 -0.80696 -0.50571 0.07929 0.41652 27 2S 0.04541 -0.50689 -0.31766 -0.11633 -0.23892 28 3PX 0.05569 0.48848 0.27637 -0.05082 -0.30289 29 3PY -0.13890 0.66240 0.43616 -0.07186 -0.42834 30 3PZ -0.02008 0.33593 0.21052 0.05137 -0.16669 31 7 N 1S 0.00000 0.00000 0.00000 -0.09130 -0.46574 32 2S 0.00000 0.00000 0.00000 0.06466 0.63464 33 2PX -0.36034 0.03974 0.71301 0.00000 0.00000 34 2PY 0.18316 0.71301 -0.03974 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.07317 -0.21435 36 3S 0.00000 0.00000 0.00000 0.56610 3.47987 37 3PX -0.47132 0.05292 0.94952 0.00000 0.00000 38 3PY 0.23956 0.94952 -0.05292 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.14991 -0.62149 40 4XX 0.28488 0.17698 -0.79144 -0.36755 -1.89669 41 4YY -0.28488 -0.17698 0.79144 -0.36755 -1.89669 42 4ZZ 0.00000 0.00000 0.00000 -0.08642 -1.41049 43 4XY 0.06483 0.91387 0.20436 0.00000 0.00000 44 4XZ -0.39378 0.03920 0.70330 0.00000 0.00000 45 4YZ 0.20015 0.70330 -0.03920 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 -0.47229 0.09966 47 2S 0.00000 0.00000 0.00000 3.87379 -0.62776 48 2PX 0.72793 0.02319 0.41587 0.00000 0.00000 49 2PY -0.37003 0.41587 -0.02319 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00301 -0.11800 51 3S 0.00000 0.00000 0.00000 1.11095 -1.68943 52 3PX 0.28592 0.00565 0.10122 0.00000 0.00000 53 3PY -0.14534 0.10122 -0.00565 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.04407 -0.44213 55 4XX 0.66553 -0.09585 0.42861 -2.28440 0.39091 56 4YY -0.66552 0.09585 -0.42861 -2.28440 0.39091 57 4ZZ 0.00000 0.00000 0.00000 -2.04139 0.46074 58 4XY 0.15144 -0.49491 -0.11068 0.00000 0.00000 59 4XZ -0.36730 -0.01049 -0.18814 0.00000 0.00000 60 4YZ 0.18671 -0.18814 0.01049 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.20648 2 2S 0.22937 0.25798 3 3PX 0.00258 0.00270 0.00009 4 3PY -0.00561 -0.00586 -0.00007 0.00021 5 3PZ 0.00315 0.00345 0.00004 -0.00008 0.00007 6 2 H 1S -0.01644 -0.03126 -0.00168 -0.00254 -0.00093 7 2S -0.03126 -0.04680 -0.00228 -0.00227 -0.00132 8 3PX -0.00118 -0.00182 0.00001 -0.00004 -0.00003 9 3PY 0.00280 0.00265 0.00001 -0.00017 0.00004 10 3PZ -0.00093 -0.00132 -0.00004 -0.00003 -0.00001 11 3 H 1S -0.01644 -0.03126 0.00302 -0.00038 -0.00093 12 2S -0.03126 -0.04680 0.00320 0.00026 -0.00132 13 3PX -0.00136 -0.00083 -0.00011 0.00011 -0.00001 14 3PY 0.00272 0.00311 0.00006 -0.00005 0.00005 15 3PZ -0.00093 -0.00132 0.00005 0.00001 -0.00001 16 4 H 1S -0.01228 -0.01158 0.00003 0.00040 -0.00038 17 2S -0.00546 -0.00605 0.00036 0.00021 -0.00051 18 3PX -0.00028 0.00000 -0.00001 0.00000 -0.00001 19 3PY -0.00036 -0.00054 0.00000 0.00001 0.00000 20 3PZ 0.00026 0.00074 0.00002 0.00004 -0.00009 21 5 H 1S 0.02520 0.03582 0.00016 -0.00036 0.00012 22 2S 0.04210 0.05160 0.00039 -0.00084 0.00026 23 3PX -0.00004 -0.00024 0.00000 0.00000 0.00000 24 3PY 0.00008 0.00051 0.00000 0.00000 -0.00001 25 3PZ 0.00250 0.00329 0.00001 -0.00001 -0.00004 26 6 H 1S -0.01228 -0.01158 -0.00032 0.00024 -0.00038 27 2S -0.00546 -0.00605 -0.00039 -0.00014 -0.00051 28 3PX 0.00045 0.00041 0.00000 -0.00001 0.00001 29 3PY -0.00002 -0.00036 0.00000 0.00000 0.00001 30 3PZ 0.00026 0.00074 -0.00004 0.00001 -0.00009 31 7 N 1S 0.00815 0.00976 -0.00004 0.00010 -0.00052 32 2S -0.02125 -0.02471 0.00003 -0.00008 0.00102 33 2PX 0.00801 0.01115 0.00016 -0.00009 0.00005 34 2PY -0.01739 -0.02420 -0.00009 0.00032 -0.00012 35 2PZ 0.02695 0.05315 -0.00042 0.00091 -0.00270 36 3S -0.04546 -0.05226 -0.00034 0.00073 0.00133 37 3PX 0.00104 0.00213 0.00018 0.00007 -0.00003 38 3PY -0.00227 -0.00462 0.00007 0.00007 0.00006 39 3PZ 0.02120 0.03800 -0.00020 0.00044 -0.00175 40 4XX -0.00215 -0.00244 -0.00001 0.00009 -0.00005 41 4YY 0.00112 0.00152 -0.00003 0.00000 0.00000 42 4ZZ 0.00335 0.00340 0.00006 -0.00013 -0.00001 43 4XY -0.00221 -0.00268 -0.00004 0.00003 -0.00004 44 4XZ 0.00328 0.00391 -0.00008 -0.00011 0.00006 45 4YZ -0.00713 -0.00849 -0.00011 0.00011 -0.00012 46 8 B 1S -0.06001 -0.04275 -0.00125 0.00270 -0.00068 47 2S 0.09398 0.08604 0.00236 -0.00512 0.00129 48 2PX -0.08594 -0.10041 0.00268 0.00318 -0.00158 49 2PY 0.18656 0.21797 0.00318 -0.00275 0.00342 50 2PZ -0.04907 -0.05712 -0.00068 0.00147 0.00081 51 3S 0.06892 0.06383 0.00161 -0.00350 0.00069 52 3PX -0.03578 -0.04188 0.00110 0.00131 -0.00065 53 3PY 0.07767 0.09091 0.00131 -0.00115 0.00142 54 3PZ -0.01130 -0.01288 -0.00018 0.00040 0.00012 55 4XX -0.00324 -0.00411 0.00016 0.00007 -0.00018 56 4YY 0.01164 0.01329 -0.00003 -0.00035 0.00009 57 4ZZ -0.00641 -0.00761 -0.00008 0.00018 0.00012 58 4XY -0.01004 -0.01175 -0.00024 0.00012 -0.00018 59 4XZ 0.00123 0.00147 -0.00003 -0.00004 0.00002 60 4YZ -0.00268 -0.00319 -0.00004 0.00004 -0.00005 6 7 8 9 10 6 2 H 1S 0.20648 7 2S 0.22937 0.25798 8 3PX 0.00357 0.00373 0.00012 9 3PY 0.00504 0.00527 0.00009 0.00018 10 3PZ 0.00315 0.00345 0.00005 0.00008 0.00007 11 3 H 1S -0.01644 -0.03126 0.00304 -0.00018 -0.00093 12 2S -0.03126 -0.04680 0.00310 -0.00084 -0.00132 13 3PX -0.00183 -0.00138 -0.00014 -0.00009 -0.00001 14 3PY -0.00243 -0.00290 -0.00004 -0.00002 -0.00005 15 3PZ -0.00093 -0.00132 0.00004 -0.00002 -0.00001 16 4 H 1S -0.01228 -0.01158 -0.00005 -0.00040 -0.00038 17 2S -0.00546 -0.00605 0.00032 -0.00027 -0.00051 18 3PX -0.00021 0.00010 -0.00001 0.00000 -0.00001 19 3PY 0.00040 0.00053 0.00000 0.00001 0.00000 20 3PZ 0.00026 0.00074 0.00001 -0.00004 -0.00009 21 5 H 1S -0.01228 -0.01158 -0.00036 -0.00018 -0.00038 22 2S -0.00546 -0.00605 -0.00036 0.00021 -0.00051 23 3PX 0.00045 0.00047 0.00001 0.00001 0.00001 24 3PY -0.00006 0.00028 0.00000 -0.00001 -0.00001 25 3PZ 0.00026 0.00074 -0.00004 -0.00001 -0.00009 26 6 H 1S 0.02520 0.03582 0.00023 0.00032 0.00012 27 2S 0.04210 0.05160 0.00053 0.00075 0.00026 28 3PX -0.00005 -0.00032 0.00000 0.00000 0.00001 29 3PY -0.00007 -0.00046 0.00000 0.00000 0.00001 30 3PZ 0.00250 0.00329 0.00001 0.00001 -0.00004 31 7 N 1S 0.00815 0.00976 -0.00006 -0.00009 -0.00052 32 2S -0.02125 -0.02471 0.00005 0.00007 0.00102 33 2PX 0.01105 0.01539 0.00020 0.00011 0.00007 34 2PY 0.01563 0.02176 0.00011 0.00028 0.00010 35 2PZ 0.02695 0.05315 -0.00058 -0.00082 -0.00270 36 3S -0.04546 -0.05226 -0.00046 -0.00065 0.00133 37 3PX 0.00144 0.00294 0.00015 -0.00008 -0.00004 38 3PY 0.00204 0.00416 -0.00008 0.00009 -0.00006 39 3PZ 0.02120 0.03800 -0.00028 -0.00040 -0.00175 40 4XX -0.00136 -0.00147 -0.00001 -0.00007 -0.00004 41 4YY 0.00032 0.00056 -0.00005 -0.00001 -0.00001 42 4ZZ 0.00335 0.00340 0.00009 0.00012 -0.00001 43 4XY 0.00274 0.00332 0.00004 0.00004 0.00004 44 4XZ 0.00453 0.00540 -0.00004 0.00014 0.00008 45 4YZ 0.00641 0.00764 0.00014 0.00006 0.00011 46 8 B 1S -0.06001 -0.04275 -0.00172 -0.00243 -0.00068 47 2S 0.09398 0.08604 0.00325 0.00460 0.00129 48 2PX -0.11859 -0.13856 0.00136 -0.00394 -0.00218 49 2PY -0.16771 -0.19594 -0.00394 -0.00143 -0.00308 50 2PZ -0.04907 -0.05712 -0.00093 -0.00132 0.00081 51 3S 0.06892 0.06383 0.00223 0.00315 0.00069 52 3PX -0.04937 -0.05779 0.00055 -0.00163 -0.00090 53 3PY -0.06982 -0.08172 -0.00163 -0.00060 -0.00127 54 3PZ -0.01130 -0.01288 -0.00025 -0.00036 0.00012 55 4XX 0.00039 0.00012 0.00022 -0.00006 -0.00012 56 4YY 0.00801 0.00905 -0.00004 0.00031 0.00002 57 4ZZ -0.00641 -0.00761 -0.00011 -0.00016 0.00012 58 4XY 0.01246 0.01457 0.00022 0.00016 0.00023 59 4XZ 0.00170 0.00203 -0.00001 0.00005 0.00003 60 4YZ 0.00241 0.00287 0.00005 0.00002 0.00004 11 12 13 14 15 11 3 H 1S 0.20648 12 2S 0.22937 0.25798 13 3PX -0.00615 -0.00643 0.00024 14 3PY 0.00057 0.00059 -0.00002 0.00006 15 3PZ 0.00315 0.00345 -0.00009 0.00001 0.00007 16 4 H 1S 0.02520 0.03582 -0.00039 0.00004 0.00012 17 2S 0.04210 0.05160 -0.00092 0.00008 0.00026 18 3PX 0.00009 0.00056 0.00000 0.00000 -0.00001 19 3PY -0.00001 -0.00005 0.00000 0.00000 0.00000 20 3PZ 0.00250 0.00329 -0.00002 0.00000 -0.00004 21 5 H 1S -0.01228 -0.01158 0.00037 0.00016 -0.00038 22 2S -0.00546 -0.00605 0.00007 0.00041 -0.00051 23 3PX -0.00025 -0.00051 0.00000 0.00000 0.00000 24 3PY -0.00038 -0.00018 0.00001 0.00000 -0.00001 25 3PZ 0.00026 0.00074 0.00003 0.00003 -0.00009 26 6 H 1S -0.01228 -0.01158 0.00033 -0.00022 -0.00038 27 2S -0.00546 -0.00605 0.00000 -0.00041 -0.00051 28 3PX -0.00017 -0.00047 0.00000 0.00000 0.00000 29 3PY 0.00042 0.00027 -0.00001 0.00000 0.00001 30 3PZ 0.00026 0.00074 0.00003 -0.00003 -0.00009 31 7 N 1S 0.00815 0.00976 0.00010 -0.00001 -0.00052 32 2S -0.02125 -0.02471 -0.00008 0.00001 0.00102 33 2PX -0.01906 -0.02654 0.00036 -0.00002 -0.00013 34 2PY 0.00176 0.00245 -0.00002 0.00012 0.00001 35 2PZ 0.02695 0.05315 0.00100 -0.00009 -0.00270 36 3S -0.04546 -0.05226 0.00080 -0.00007 0.00133 37 3PX -0.00249 -0.00507 0.00004 0.00002 0.00007 38 3PY 0.00023 0.00047 0.00002 0.00021 -0.00001 39 3PZ 0.02120 0.03800 0.00049 -0.00004 -0.00175 40 4XX 0.00196 0.00254 0.00000 -0.00001 0.00002 41 4YY -0.00299 -0.00346 0.00010 0.00000 -0.00006 42 4ZZ 0.00335 0.00340 -0.00015 0.00001 -0.00001 43 4XY -0.00053 -0.00064 0.00001 -0.00004 -0.00001 44 4XZ -0.00782 -0.00931 0.00016 -0.00003 -0.00013 45 4YZ 0.00072 0.00086 -0.00003 -0.00013 0.00001 46 8 B 1S -0.06001 -0.04275 0.00296 -0.00027 -0.00068 47 2S 0.09398 0.08604 -0.00561 0.00052 0.00129 48 2PX 0.20454 0.23897 -0.00415 0.00076 0.00375 49 2PY -0.01885 -0.02203 0.00076 0.00407 -0.00035 50 2PZ -0.04907 -0.05712 0.00161 -0.00015 0.00081 51 3S 0.06892 0.06383 -0.00384 0.00035 0.00069 52 3PX 0.08515 0.09967 -0.00172 0.00032 0.00155 53 3PY -0.00785 -0.00919 0.00032 0.00167 -0.00014 54 3PZ -0.01130 -0.01288 0.00044 -0.00004 0.00012 55 4XX 0.01545 0.01775 -0.00038 -0.00001 0.00016 56 4YY -0.00705 -0.00858 0.00008 0.00003 -0.00025 57 4ZZ -0.00641 -0.00761 0.00020 -0.00002 0.00012 58 4XY -0.00242 -0.00283 0.00003 -0.00026 -0.00004 59 4XZ -0.00294 -0.00350 0.00006 -0.00001 -0.00005 60 4YZ 0.00027 0.00032 -0.00001 -0.00005 0.00000 16 17 18 19 20 16 4 H 1S 0.20934 17 2S 0.10660 0.06740 18 3PX 0.01139 0.00423 0.00095 19 3PY -0.00105 -0.00039 -0.00006 0.00031 20 3PZ -0.00284 -0.00007 -0.00015 0.00001 0.00048 21 5 H 1S -0.02914 -0.03426 0.00296 -0.00627 0.00208 22 2S -0.03426 -0.01877 -0.00063 -0.00342 0.00248 23 3PX -0.00690 -0.00301 -0.00045 0.00026 0.00011 24 3PY 0.00070 -0.00174 0.00053 -0.00017 0.00008 25 3PZ 0.00208 0.00248 0.00003 0.00013 0.00034 26 6 H 1S -0.02914 -0.03426 0.00405 0.00563 0.00208 27 2S -0.03426 -0.01877 0.00000 0.00348 0.00248 28 3PX -0.00691 -0.00265 -0.00058 -0.00019 0.00009 29 3PY 0.00058 0.00226 -0.00045 -0.00004 -0.00009 30 3PZ 0.00208 0.00248 0.00001 -0.00013 0.00034 31 7 N 1S -0.05043 0.00127 -0.00724 0.00067 0.00343 32 2S 0.10513 -0.00620 0.01472 -0.00136 -0.00734 33 2PX -0.27958 -0.16222 -0.00924 0.00198 0.00612 34 2PY 0.02576 0.01495 0.00198 0.01211 -0.00056 35 2PZ 0.10051 0.07383 0.00934 -0.00086 0.01331 36 3S 0.09457 -0.02101 0.01401 -0.00129 -0.01000 37 3PX -0.14121 -0.08110 -0.00470 0.00101 0.00319 38 3PY 0.01301 0.00747 0.00101 0.00615 -0.00029 39 3PZ 0.05931 0.04805 0.00527 -0.00049 0.00892 40 4XX 0.00515 0.00439 -0.00006 0.00006 -0.00003 41 4YY -0.00970 -0.00469 -0.00055 -0.00001 0.00024 42 4ZZ -0.00170 0.00091 -0.00026 0.00002 0.00024 43 4XY -0.00159 -0.00097 -0.00002 0.00037 0.00003 44 4XZ -0.01269 -0.00818 -0.00039 0.00008 0.00018 45 4YZ 0.00117 0.00075 0.00008 0.00052 -0.00002 46 8 B 1S 0.00609 0.00090 0.00066 -0.00006 0.00057 47 2S -0.00796 0.00521 -0.00058 0.00005 -0.00113 48 2PX 0.02351 0.03741 -0.00007 -0.00001 0.00231 49 2PY -0.00217 -0.00345 -0.00001 -0.00013 -0.00021 50 2PZ -0.01759 -0.03268 -0.00075 0.00007 -0.00634 51 3S -0.01429 0.00645 -0.00179 0.00017 0.00048 52 3PX 0.02177 0.02243 0.00037 -0.00009 0.00069 53 3PY -0.00201 -0.00207 -0.00009 -0.00058 -0.00006 54 3PZ -0.00836 -0.00717 -0.00079 0.00007 -0.00110 55 4XX 0.00323 0.00491 0.00004 0.00001 0.00055 56 4YY -0.00140 -0.00037 -0.00002 -0.00001 0.00034 57 4ZZ -0.00023 -0.00426 0.00018 -0.00002 -0.00094 58 4XY -0.00050 -0.00057 0.00000 0.00006 -0.00002 59 4XZ -0.00479 -0.00308 -0.00015 0.00003 0.00007 60 4YZ 0.00044 0.00028 0.00003 0.00020 -0.00001 21 22 23 24 25 21 5 H 1S 0.20934 22 2S 0.10660 0.06740 23 3PX -0.00478 -0.00178 0.00042 24 3PY 0.01039 0.00386 -0.00025 0.00084 25 3PZ -0.00284 -0.00007 0.00006 -0.00014 0.00048 26 6 H 1S -0.02914 -0.03426 0.00395 0.00570 0.00208 27 2S -0.03426 -0.01877 0.00328 0.00116 0.00248 28 3PX 0.00285 0.00301 0.00010 -0.00021 -0.00012 29 3PY -0.00632 -0.00174 0.00005 -0.00072 0.00006 30 3PZ 0.00208 0.00248 -0.00013 -0.00003 0.00034 31 7 N 1S -0.05043 0.00127 0.00304 -0.00660 0.00343 32 2S 0.10513 -0.00620 -0.00618 0.01342 -0.00734 33 2PX 0.11748 0.06816 0.00849 0.00825 -0.00257 34 2PY -0.25500 -0.14796 0.00825 -0.00562 0.00558 35 2PZ 0.10051 0.07383 -0.00392 0.00852 0.01331 36 3S 0.09457 -0.02101 -0.00589 0.01278 -0.01000 37 3PX 0.05934 0.03408 0.00431 0.00419 -0.00134 38 3PY -0.12880 -0.07397 0.00419 -0.00286 0.00291 39 3PZ 0.05931 0.04805 -0.00221 0.00480 0.00892 40 4XX -0.00718 -0.00315 -0.00003 -0.00053 0.00020 41 4YY 0.00263 0.00285 0.00028 -0.00003 0.00002 42 4ZZ -0.00170 0.00091 0.00011 -0.00024 0.00024 43 4XY -0.00663 -0.00405 0.00031 -0.00009 0.00012 44 4XZ 0.00533 0.00344 0.00037 0.00035 -0.00008 45 4YZ -0.01158 -0.00746 0.00035 -0.00024 0.00017 46 8 B 1S 0.00609 0.00090 -0.00028 0.00061 0.00057 47 2S -0.00796 0.00521 0.00025 -0.00053 -0.00113 48 2PX -0.00988 -0.01572 -0.00012 -0.00003 -0.00097 49 2PY 0.02145 0.03413 -0.00003 -0.00008 0.00211 50 2PZ -0.01759 -0.03268 0.00031 -0.00068 -0.00634 51 3S -0.01429 0.00645 0.00075 -0.00164 0.00048 52 3PX -0.00915 -0.00943 -0.00042 -0.00037 -0.00029 53 3PY 0.01986 0.02046 -0.00037 0.00021 0.00063 54 3PZ -0.00836 -0.00717 0.00033 -0.00072 -0.00110 55 4XX -0.00061 0.00053 -0.00003 -0.00002 0.00038 56 4YY 0.00245 0.00402 0.00002 0.00005 0.00051 57 4ZZ -0.00023 -0.00426 -0.00008 0.00017 -0.00094 58 4XY -0.00207 -0.00236 0.00005 -0.00001 -0.00009 59 4XZ 0.00201 0.00130 0.00014 0.00013 -0.00003 60 4YZ -0.00436 -0.00281 0.00013 -0.00009 0.00006 26 27 28 29 30 26 6 H 1S 0.20934 27 2S 0.10660 0.06740 28 3PX -0.00660 -0.00245 0.00052 29 3PY -0.00934 -0.00347 0.00031 0.00074 30 3PZ -0.00284 -0.00007 0.00009 0.00013 0.00048 31 7 N 1S -0.05043 0.00127 0.00420 0.00594 0.00343 32 2S 0.10513 -0.00620 -0.00853 -0.01207 -0.00734 33 2PX 0.16210 0.09405 0.00505 -0.01024 -0.00355 34 2PY 0.22924 0.13301 -0.01024 -0.00218 -0.00502 35 2PZ 0.10051 0.07383 -0.00541 -0.00766 0.01331 36 3S 0.09457 -0.02101 -0.00812 -0.01149 -0.01000 37 3PX 0.08187 0.04702 0.00256 -0.00520 -0.00185 38 3PY 0.11579 0.06649 -0.00520 -0.00111 -0.00262 39 3PZ 0.05931 0.04805 -0.00305 -0.00432 0.00892 40 4XX -0.00479 -0.00169 -0.00002 0.00049 0.00016 41 4YY 0.00024 0.00139 0.00038 0.00001 0.00006 42 4ZZ -0.00170 0.00091 0.00015 0.00021 0.00024 43 4XY 0.00822 0.00502 -0.00026 -0.00015 -0.00015 44 4XZ 0.00736 0.00474 0.00022 -0.00044 -0.00010 45 4YZ 0.01041 0.00671 -0.00044 -0.00009 -0.00015 46 8 B 1S 0.00609 0.00090 -0.00039 -0.00054 0.00057 47 2S -0.00796 0.00521 0.00034 0.00048 -0.00113 48 2PX -0.01363 -0.02169 -0.00011 0.00003 -0.00134 49 2PY -0.01928 -0.03068 0.00003 -0.00009 -0.00189 50 2PZ -0.01759 -0.03268 0.00043 0.00061 -0.00634 51 3S -0.01429 0.00645 0.00104 0.00147 0.00048 52 3PX -0.01262 -0.01301 -0.00026 0.00046 -0.00040 53 3PY -0.01785 -0.01840 0.00046 0.00006 -0.00056 54 3PZ -0.00836 -0.00717 0.00046 0.00065 -0.00110 55 4XX 0.00013 0.00138 -0.00004 0.00003 0.00041 56 4YY 0.00170 0.00317 0.00003 -0.00005 0.00048 57 4ZZ -0.00023 -0.00426 -0.00011 -0.00015 -0.00094 58 4XY 0.00256 0.00293 -0.00004 -0.00002 0.00011 59 4XZ 0.00277 0.00179 0.00008 -0.00016 -0.00004 60 4YZ 0.00392 0.00253 -0.00016 -0.00003 -0.00006 31 32 33 34 35 31 7 N 1S 2.05990 32 2S -0.11908 0.39922 33 2PX 0.00000 0.00000 0.50012 34 2PY 0.00000 0.00000 0.00000 0.50012 35 2PZ 0.02360 -0.05705 0.00000 0.00000 0.60319 36 3S -0.19342 0.43027 0.00000 0.00000 -0.15930 37 3PX 0.00000 0.00000 0.25384 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.25384 0.00000 39 3PZ 0.02274 -0.05655 0.00000 0.00000 0.39001 40 4XX -0.01283 -0.00810 -0.01261 0.00357 -0.00026 41 4YY -0.01283 -0.00810 0.01261 -0.00357 -0.00026 42 4ZZ -0.01262 -0.00967 0.00000 0.00000 0.00466 43 4XY 0.00000 0.00000 0.00412 0.01456 0.00000 44 4XZ 0.00000 0.00000 0.02150 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.02150 0.00000 46 8 B 1S 0.00530 -0.00839 0.00000 0.00000 0.05032 47 2S -0.00547 0.00530 0.00000 0.00000 -0.05971 48 2PX 0.00000 0.00000 -0.00687 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00687 0.00000 50 2PZ -0.04215 0.09618 0.00000 0.00000 -0.23150 51 3S 0.01687 -0.04282 0.00000 0.00000 -0.01654 52 3PX 0.00000 0.00000 -0.02444 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.02444 0.00000 54 3PZ -0.00198 0.00467 0.00000 0.00000 -0.04907 55 4XX 0.00327 -0.00739 -0.00216 0.00061 0.01550 56 4YY 0.00327 -0.00739 0.00216 -0.00061 0.01550 57 4ZZ -0.00805 0.01974 0.00000 0.00000 -0.03040 58 4XY 0.00000 0.00000 0.00071 0.00249 0.00000 59 4XZ 0.00000 0.00000 0.00811 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00811 0.00000 36 37 38 39 40 36 3S 0.48804 37 3PX 0.00000 0.12919 38 3PY 0.00000 0.00000 0.12919 39 3PZ -0.12474 0.00000 0.00000 0.25331 40 4XX -0.00772 -0.00630 0.00178 0.00018 0.00067 41 4YY -0.00772 0.00630 -0.00178 0.00018 -0.00007 42 4ZZ -0.01138 0.00000 0.00000 0.00360 0.00026 43 4XY 0.00000 0.00206 0.00728 0.00000 0.00000 44 4XZ 0.00000 0.01057 0.00000 0.00000 -0.00063 45 4YZ 0.00000 0.00000 0.01057 0.00000 0.00018 46 8 B 1S 0.00624 0.00000 0.00000 0.02577 0.00061 47 2S -0.01654 0.00000 0.00000 -0.03388 -0.00149 48 2PX 0.00000 0.00653 0.00000 0.00000 0.00286 49 2PY 0.00000 0.00000 0.00653 0.00000 -0.00081 50 2PZ 0.15154 0.00000 0.00000 -0.15520 -0.00079 51 3S -0.06513 0.00000 0.00000 -0.00494 -0.00016 52 3PX 0.00000 -0.00828 0.00000 0.00000 0.00172 53 3PY 0.00000 0.00000 -0.00828 0.00000 -0.00049 54 3PZ 0.01602 0.00000 0.00000 -0.03219 0.00017 55 4XX -0.01146 -0.00056 0.00016 0.01052 0.00027 56 4YY -0.01146 0.00056 -0.00016 0.01052 -0.00015 57 4ZZ 0.02725 0.00000 0.00000 -0.02068 -0.00025 58 4XY 0.00000 0.00018 0.00065 0.00000 0.00000 59 4XZ 0.00000 0.00399 0.00000 0.00000 -0.00024 60 4YZ 0.00000 0.00000 0.00399 0.00000 0.00007 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00026 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00063 0.00000 0.00021 0.00126 45 4YZ -0.00018 0.00000 0.00073 0.00000 0.00126 46 8 B 1S 0.00061 -0.00368 0.00000 0.00000 0.00000 47 2S -0.00149 0.00422 0.00000 0.00000 0.00000 48 2PX -0.00286 0.00000 -0.00093 -0.01004 0.00000 49 2PY 0.00081 0.00000 -0.00330 0.00000 -0.01004 50 2PZ -0.00079 -0.00516 0.00000 0.00000 0.00000 51 3S -0.00016 0.00420 0.00000 0.00000 0.00000 52 3PX -0.00172 0.00000 -0.00056 -0.00507 0.00000 53 3PY 0.00049 0.00000 -0.00199 0.00000 -0.00507 54 3PZ 0.00017 -0.00082 0.00000 0.00000 0.00000 55 4XX -0.00015 0.00042 0.00000 -0.00061 0.00017 56 4YY 0.00027 0.00042 0.00000 0.00061 -0.00017 57 4ZZ -0.00025 -0.00081 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00028 0.00020 0.00071 59 4XZ 0.00024 0.00000 0.00008 0.00047 0.00000 60 4YZ -0.00007 0.00000 0.00028 0.00000 0.00047 46 47 48 49 50 46 8 B 1S 2.04320 47 2S 0.00085 0.17996 48 2PX 0.00000 0.00000 0.28467 49 2PY 0.00000 0.00000 0.00000 0.28467 50 2PZ 0.02173 -0.03797 0.00000 0.00000 0.12513 51 3S -0.12657 0.11581 0.00000 0.00000 -0.04473 52 3PX 0.00000 0.00000 0.11766 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.11766 0.00000 54 3PZ 0.00331 -0.01109 0.00000 0.00000 0.02458 55 4XX -0.02048 0.00301 0.01519 -0.00430 -0.00913 56 4YY -0.02048 0.00301 -0.01519 0.00430 -0.00913 57 4ZZ -0.01633 -0.00542 0.00000 0.00000 0.01752 58 4XY 0.00000 0.00000 -0.00496 -0.01754 0.00000 59 4XZ 0.00000 0.00000 -0.00377 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00377 0.00000 51 52 53 54 55 51 3S 0.08854 52 3PX 0.00000 0.04956 53 3PY 0.00000 0.00000 0.04956 54 3PZ -0.00962 0.00000 0.00000 0.00548 55 4XX 0.00461 0.00636 -0.00180 -0.00176 0.00173 56 4YY 0.00461 -0.00636 0.00180 -0.00176 -0.00004 57 4ZZ -0.00574 0.00000 0.00000 0.00319 -0.00111 58 4XY 0.00000 -0.00208 -0.00734 0.00000 0.00000 59 4XZ 0.00000 -0.00191 0.00000 0.00000 -0.00023 60 4YZ 0.00000 0.00000 -0.00191 0.00000 0.00007 56 57 58 59 60 56 4YY 0.00173 57 4ZZ -0.00111 0.00275 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00023 0.00000 0.00008 0.00018 60 4YZ -0.00007 0.00000 0.00027 0.00000 0.00018 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.20648 2 2S 0.15099 0.25798 3 3PX 0.00000 0.00000 0.00009 4 3PY 0.00000 0.00000 0.00000 0.00021 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 6 2 H 1S -0.00010 -0.00300 0.00000 0.00002 0.00000 7 2S -0.00300 -0.01431 0.00001 0.00016 0.00000 8 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 9 3PY 0.00002 0.00019 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00010 -0.00300 0.00001 0.00000 0.00000 12 2S -0.00300 -0.01431 0.00019 -0.00001 0.00000 13 3PX 0.00001 0.00005 0.00000 0.00000 0.00000 14 3PY 0.00001 0.00013 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 17 2S -0.00016 -0.00090 0.00000 0.00000 -0.00001 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00023 0.00000 0.00000 0.00000 22 2S 0.00026 0.00293 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 27 2S -0.00016 -0.00090 0.00000 0.00000 -0.00001 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00143 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00014 0.00000 0.00000 0.00000 34 2PY -0.00002 -0.00064 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00261 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 0.00000 -0.00001 0.00004 37 3PX -0.00002 -0.00014 0.00000 0.00000 0.00000 38 3PY -0.00011 -0.00065 0.00000 0.00000 0.00000 39 3PZ -0.00194 -0.00994 0.00000 0.00002 0.00011 40 4XX 0.00000 -0.00013 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00009 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00001 0.00006 0.00000 0.00000 0.00000 45 4YZ 0.00003 0.00030 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00002 -0.00008 -0.00001 47 2S 0.02548 0.04448 0.00023 0.00108 0.00008 48 2PX 0.01365 0.01470 0.00018 0.00051 0.00007 49 2PY 0.06434 0.06925 0.00051 0.00057 0.00034 50 2PZ 0.00486 0.00521 0.00003 0.00015 0.00009 51 3S 0.02294 0.04356 0.00008 0.00040 0.00002 52 3PX 0.00665 0.01055 0.00014 0.00009 0.00001 53 3PY 0.03134 0.04972 0.00009 -0.00001 0.00006 54 3PZ 0.00131 0.00202 0.00000 0.00002 0.00002 55 4XX -0.00050 -0.00151 -0.00001 -0.00001 -0.00001 56 4YY 0.00440 0.00586 -0.00001 0.00008 0.00001 57 4ZZ -0.00074 -0.00269 0.00000 -0.00002 -0.00001 58 4XY 0.00229 0.00090 -0.00002 0.00003 0.00002 59 4XZ 0.00008 0.00003 0.00000 0.00000 0.00000 60 4YZ 0.00038 0.00015 0.00000 0.00001 -0.00001 6 7 8 9 10 6 2 H 1S 0.20648 7 2S 0.15099 0.25798 8 3PX 0.00000 0.00000 0.00012 9 3PY 0.00000 0.00000 0.00000 0.00018 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 11 3 H 1S -0.00010 -0.00300 0.00002 0.00000 0.00000 12 2S -0.00300 -0.01431 0.00020 -0.00002 0.00000 13 3PX 0.00001 0.00009 0.00000 0.00000 0.00000 14 3PY 0.00001 0.00009 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 17 2S -0.00016 -0.00090 0.00000 0.00000 -0.00001 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 22 2S -0.00016 -0.00090 0.00000 0.00000 -0.00001 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00023 0.00000 0.00000 0.00000 27 2S 0.00026 0.00293 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00143 0.00000 0.00000 0.00000 33 2PX -0.00001 -0.00026 0.00000 0.00000 0.00000 34 2PY -0.00002 -0.00052 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00261 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 0.00000 -0.00001 0.00004 37 3PX -0.00005 -0.00026 0.00000 0.00000 0.00000 38 3PY -0.00009 -0.00053 0.00000 0.00000 0.00000 39 3PZ -0.00194 -0.00994 0.00001 0.00002 0.00011 40 4XX 0.00000 -0.00008 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 44 4XZ 0.00001 0.00012 0.00000 0.00000 0.00000 45 4YZ 0.00003 0.00024 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00003 -0.00007 -0.00001 47 2S 0.02548 0.04448 0.00044 0.00087 0.00008 48 2PX 0.02600 0.02799 0.00000 0.00078 0.00014 49 2PY 0.05199 0.05597 0.00078 0.00020 0.00027 50 2PZ 0.00486 0.00521 0.00006 0.00012 0.00009 51 3S 0.02294 0.04356 0.00016 0.00032 0.00002 52 3PX 0.01266 0.02009 0.00006 0.00014 0.00002 53 3PY 0.02533 0.04018 0.00014 -0.00002 0.00005 54 3PZ 0.00131 0.00202 0.00001 0.00001 0.00002 55 4XX 0.00008 0.00005 0.00000 -0.00001 -0.00001 56 4YY 0.00259 0.00383 -0.00001 0.00004 0.00000 57 4ZZ -0.00074 -0.00269 -0.00001 -0.00002 -0.00001 58 4XY 0.00353 0.00138 0.00001 0.00004 0.00003 59 4XZ 0.00015 0.00006 0.00000 0.00001 0.00000 60 4YZ 0.00031 0.00012 0.00001 0.00000 -0.00001 11 12 13 14 15 11 3 H 1S 0.20648 12 2S 0.15099 0.25798 13 3PX 0.00000 0.00000 0.00024 14 3PY 0.00000 0.00000 0.00000 0.00006 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 16 4 H 1S 0.00000 0.00023 0.00000 0.00000 0.00000 17 2S 0.00026 0.00293 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 22 2S -0.00016 -0.00090 0.00000 0.00000 -0.00001 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 27 2S -0.00016 -0.00090 0.00000 0.00000 -0.00001 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00143 0.00000 0.00000 0.00000 33 2PX -0.00003 -0.00077 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00261 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 37 3PX -0.00013 -0.00078 0.00000 0.00000 0.00000 38 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 39 3PZ -0.00194 -0.00994 0.00002 0.00000 0.00011 40 4XX 0.00000 0.00016 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00017 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00004 0.00036 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00010 0.00000 -0.00001 47 2S 0.02548 0.04448 0.00129 0.00001 0.00008 48 2PX 0.07734 0.08324 0.00114 0.00003 0.00041 49 2PY 0.00066 0.00071 0.00003 0.00056 0.00000 50 2PZ 0.00486 0.00521 0.00018 0.00000 0.00009 51 3S 0.02294 0.04356 0.00048 0.00000 0.00002 52 3PX 0.03767 0.05976 0.00003 0.00001 0.00007 53 3PY 0.00032 0.00051 0.00001 0.00026 0.00000 54 3PZ 0.00131 0.00202 0.00002 0.00000 0.00002 55 4XX 0.00674 0.00817 0.00013 0.00000 0.00003 56 4YY -0.00067 -0.00297 -0.00001 0.00000 -0.00001 57 4ZZ -0.00074 -0.00269 -0.00002 0.00000 -0.00001 58 4XY 0.00013 0.00005 0.00000 -0.00007 0.00000 59 4XZ 0.00046 0.00018 0.00001 0.00000 -0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 H 1S 0.20934 17 2S 0.07017 0.06740 18 3PX 0.00000 0.00000 0.00095 19 3PY 0.00000 0.00000 0.00000 0.00031 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 21 5 H 1S -0.00092 -0.00633 0.00009 0.00013 0.00000 22 2S -0.00633 -0.00860 -0.00006 0.00023 0.00000 23 3PX 0.00021 0.00029 0.00001 0.00001 0.00000 24 3PY 0.00001 -0.00012 0.00001 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00092 -0.00633 0.00014 0.00009 0.00000 27 2S -0.00633 -0.00860 0.00000 0.00017 0.00000 28 3PX 0.00023 0.00028 0.00002 0.00000 0.00000 29 3PY -0.00001 -0.00011 0.00001 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S -0.00171 0.00010 -0.00035 0.00000 -0.00006 32 2S 0.02711 -0.00262 0.00438 0.00004 0.00084 33 2PX 0.08422 0.02939 0.00287 0.00008 0.00108 34 2PY 0.00072 0.00025 0.00008 0.00173 0.00001 35 2PZ 0.01167 0.00516 0.00165 0.00001 0.00105 36 3S 0.03833 -0.01475 0.00278 0.00002 0.00076 37 3PX 0.07264 0.04055 0.00016 0.00003 0.00034 38 3PY 0.00062 0.00034 0.00003 0.00147 0.00000 39 3PZ 0.01176 0.00926 0.00056 0.00000 0.00178 40 4XX 0.00238 0.00194 -0.00002 0.00000 0.00001 41 4YY -0.00141 -0.00177 -0.00008 0.00000 -0.00001 42 4ZZ -0.00032 0.00035 -0.00006 0.00000 0.00001 43 4XY 0.00008 0.00001 0.00000 -0.00012 0.00000 44 4XZ 0.00270 0.00036 0.00010 0.00000 -0.00003 45 4YZ 0.00002 0.00000 0.00000 0.00006 0.00000 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00031 -0.00245 0.00000 0.00000 0.00003 49 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 50 2PZ -0.00050 -0.00459 -0.00001 0.00000 0.00018 51 3S -0.00121 0.00178 -0.00004 0.00000 -0.00002 52 3PX -0.00199 -0.00442 0.00000 0.00000 0.00004 53 3PY -0.00002 -0.00004 0.00000 -0.00002 0.00000 54 3PZ -0.00164 -0.00303 -0.00005 0.00000 0.00010 55 4XX 0.00002 0.00041 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00007 0.00017 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5 H 1S 0.20934 22 2S 0.07017 0.06740 23 3PX 0.00000 0.00000 0.00042 24 3PY 0.00000 0.00000 0.00000 0.00084 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 26 6 H 1S -0.00092 -0.00633 0.00001 0.00021 0.00000 27 2S -0.00633 -0.00860 0.00004 0.00013 0.00000 28 3PX -0.00001 -0.00003 0.00000 0.00000 0.00000 29 3PY 0.00023 0.00020 0.00000 0.00003 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S -0.00171 0.00010 -0.00006 -0.00029 -0.00006 32 2S 0.02711 -0.00262 0.00077 0.00364 0.00084 33 2PX 0.01487 0.00519 0.00056 0.00145 0.00019 34 2PY 0.07006 0.02445 0.00145 0.00131 0.00090 35 2PZ 0.01167 0.00516 0.00029 0.00137 0.00105 36 3S 0.03833 -0.01475 0.00049 0.00231 0.00076 37 3PX 0.01283 0.00716 0.00083 0.00044 0.00006 38 3PY 0.06043 0.03373 0.00044 -0.00004 0.00028 39 3PZ 0.01176 0.00926 0.00010 0.00046 0.00178 40 4XX -0.00143 -0.00123 0.00000 -0.00011 -0.00002 41 4YY 0.00107 0.00123 -0.00007 -0.00001 0.00000 42 4ZZ -0.00032 0.00035 -0.00001 -0.00005 0.00001 43 4XY 0.00140 0.00018 -0.00004 0.00002 0.00002 44 4XZ 0.00048 0.00006 0.00002 0.00005 -0.00001 45 4YZ 0.00224 0.00030 0.00005 0.00004 -0.00003 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00005 -0.00043 0.00000 0.00000 0.00001 49 2PY -0.00026 -0.00204 0.00000 0.00000 0.00003 50 2PZ -0.00050 -0.00459 0.00000 -0.00001 0.00018 51 3S -0.00121 0.00178 -0.00001 -0.00004 -0.00002 52 3PX -0.00035 -0.00078 -0.00001 0.00000 0.00001 53 3PY -0.00166 -0.00368 0.00000 0.00000 0.00003 54 3PZ -0.00164 -0.00303 -0.00001 -0.00004 0.00010 55 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00033 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00001 0.00002 0.00000 0.00000 0.00000 59 4XZ 0.00001 0.00003 0.00000 0.00000 0.00000 60 4YZ 0.00006 0.00014 0.00000 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.20934 27 2S 0.07017 0.06740 28 3PX 0.00000 0.00000 0.00052 29 3PY 0.00000 0.00000 0.00000 0.00074 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 31 7 N 1S -0.00171 0.00010 -0.00012 -0.00023 -0.00006 32 2S 0.02711 -0.00262 0.00147 0.00294 0.00084 33 2PX 0.02831 0.00988 -0.00003 0.00223 0.00036 34 2PY 0.05662 0.01976 0.00223 0.00035 0.00073 35 2PZ 0.01167 0.00516 0.00055 0.00111 0.00105 36 3S 0.03833 -0.01475 0.00093 0.00187 0.00076 37 3PX 0.02442 0.01363 0.00038 0.00068 0.00011 38 3PY 0.04884 0.02726 0.00068 -0.00006 0.00023 39 3PZ 0.01176 0.00926 0.00019 0.00037 0.00178 40 4XX -0.00120 -0.00067 0.00000 -0.00013 -0.00002 41 4YY 0.00009 0.00059 -0.00011 0.00000 -0.00001 42 4ZZ -0.00032 0.00035 -0.00002 -0.00004 0.00001 43 4XY 0.00215 0.00027 0.00000 0.00003 0.00003 44 4XZ 0.00091 0.00012 0.00000 0.00008 -0.00001 45 4YZ 0.00181 0.00024 0.00008 0.00001 -0.00002 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00010 -0.00082 0.00000 0.00000 0.00001 49 2PY -0.00021 -0.00165 0.00000 0.00000 0.00002 50 2PZ -0.00050 -0.00459 0.00000 -0.00001 0.00018 51 3S -0.00121 0.00178 -0.00001 -0.00003 -0.00002 52 3PX -0.00067 -0.00149 -0.00001 -0.00001 0.00001 53 3PY -0.00134 -0.00297 -0.00001 0.00000 0.00003 54 3PZ -0.00164 -0.00303 -0.00002 -0.00003 0.00010 55 4XX 0.00000 0.00010 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00025 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00001 0.00004 0.00000 0.00000 0.00000 59 4XZ 0.00002 0.00006 0.00000 0.00000 0.00000 60 4YZ 0.00004 0.00012 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 N 1S 2.05990 32 2S -0.02646 0.39922 33 2PX 0.00000 0.00000 0.50012 34 2PY 0.00000 0.00000 0.00000 0.50012 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60319 36 3S -0.03324 0.33368 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20253 40 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00001 0.00000 0.00000 -0.00022 47 2S -0.00005 0.00051 0.00000 0.00000 0.00733 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00095 0.01641 0.00000 0.00000 0.04464 51 3S 0.00059 -0.00896 0.00000 0.00000 0.00209 52 3PX 0.00000 0.00000 -0.00275 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00275 0.00000 54 3PZ -0.00015 0.00186 0.00000 0.00000 0.00655 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00050 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00050 57 4ZZ -0.00014 0.00362 0.00000 0.00000 0.00747 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00061 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 36 37 38 39 40 36 3S 0.48804 37 3PX 0.00000 0.12919 38 3PY 0.00000 0.00000 0.12919 39 3PZ 0.00000 0.00000 0.00000 0.25331 40 4XX -0.00517 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00517 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00763 0.00000 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00025 0.00000 0.00000 -0.00274 0.00000 47 2S -0.00443 0.00000 0.00000 0.01615 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 50 2PZ 0.04508 0.00000 0.00000 0.05586 -0.00010 51 3S -0.02822 0.00000 0.00000 0.00232 -0.00003 52 3PX 0.00000 -0.00347 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00347 0.00000 0.00000 54 3PZ 0.00975 0.00000 0.00000 0.00775 0.00006 55 4XX -0.00170 0.00000 0.00000 -0.00335 0.00001 56 4YY -0.00170 0.00000 0.00000 -0.00335 0.00000 57 4ZZ 0.00849 0.00000 0.00000 0.00916 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00078 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00009 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00100 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00100 50 2PZ -0.00010 -0.00161 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00052 54 3PZ 0.00006 -0.00031 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 B 1S 2.04320 47 2S 0.00019 0.17996 48 2PX 0.00000 0.00000 0.28467 49 2PY 0.00000 0.00000 0.00000 0.28467 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12513 51 3S -0.02515 0.09818 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07338 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07338 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 55 4XX -0.00186 0.00217 0.00000 0.00000 0.00000 56 4YY -0.00186 0.00217 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00392 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08854 52 3PX 0.00000 0.04956 53 3PY 0.00000 0.00000 0.04956 54 3PZ 0.00000 0.00000 0.00000 0.00548 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00173 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00173 57 4ZZ -0.00037 0.00275 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 Gross orbital populations: 1 1 1 H 1S 0.52238 2 2S 0.58904 3 3PX 0.00152 4 3PY 0.00318 5 3PZ 0.00090 6 2 H 1S 0.52238 7 2S 0.58904 8 3PX 0.00193 9 3PY 0.00278 10 3PZ 0.00090 11 3 H 1S 0.52238 12 2S 0.58904 13 3PX 0.00361 14 3PY 0.00110 15 3PZ 0.00090 16 4 H 1S 0.50809 17 2S 0.16557 18 3PX 0.01317 19 3PY 0.00424 20 3PZ 0.00657 21 5 H 1S 0.50809 22 2S 0.16557 23 3PX 0.00575 24 3PY 0.01166 25 3PZ 0.00657 26 6 H 1S 0.50809 27 2S 0.16557 28 3PX 0.00719 29 3PY 0.01022 30 3PZ 0.00657 31 7 N 1S 1.99170 32 2S 0.78801 33 2PX 0.80892 34 2PY 0.80892 35 2PZ 0.92321 36 3S 0.84709 37 3PX 0.43251 38 3PY 0.43251 39 3PZ 0.57254 40 4XX -0.01098 41 4YY -0.01098 42 4ZZ -0.01309 43 4XY 0.00459 44 4XZ 0.00811 45 4YZ 0.00811 46 8 B 1S 1.99158 47 2S 0.51470 48 2PX 0.60212 49 2PY 0.60212 50 2PZ 0.31595 51 3S 0.33512 52 3PX 0.25552 53 3PY 0.25552 54 3PZ 0.04263 55 4XX 0.01261 56 4YY 0.01261 57 4ZZ 0.00910 58 4XY 0.00958 59 4XZ 0.00282 60 4YZ 0.00282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766817 -0.020019 -0.020019 -0.001445 0.003408 -0.001445 2 H -0.020019 0.766817 -0.020019 -0.001445 -0.001445 0.003408 3 H -0.020019 -0.020019 0.766817 0.003408 -0.001445 -0.001445 4 H -0.001445 -0.001445 0.003408 0.418830 -0.021342 -0.021342 5 H 0.003408 -0.001445 -0.001445 -0.021342 0.418830 -0.021342 6 H -0.001445 0.003408 -0.001445 -0.021342 -0.021342 0.418830 7 N -0.027581 -0.027581 -0.027581 0.338568 0.338568 0.338568 8 B 0.417309 0.417309 0.417309 -0.017585 -0.017585 -0.017585 7 8 1 H -0.027581 0.417309 2 H -0.027581 0.417309 3 H -0.027581 0.417309 4 H 0.338568 -0.017585 5 H 0.338568 -0.017585 6 H 0.338568 -0.017585 7 N 6.475016 0.183206 8 B 0.183206 3.582429 Mulliken charges: 1 1 H -0.117024 2 H -0.117024 3 H -0.117024 4 H 0.302355 5 H 0.302355 6 H 0.302355 7 N -0.591184 8 B 0.035192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315880 8 B -0.315880 APT charges: 1 1 H -0.235456 2 H -0.235458 3 H -0.235457 4 H 0.180818 5 H 0.180818 6 H 0.180818 7 N -0.363495 8 B 0.527414 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178959 8 B -0.178957 Electronic spatial extent (au): = 117.9050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5667 Tot= 5.5667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5754 YY= -15.5754 ZZ= -16.1156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1801 YY= 0.1801 ZZ= -0.3602 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5330 YYY= -0.4337 ZZZ= 18.3894 XYY= 1.5330 XXY= 0.4337 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3038 YYYY= -34.3038 ZZZZ= -106.6651 XXXY= 0.0000 XXXZ= -0.7538 YYYX= 0.0000 YYYZ= -0.2132 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5150 YYZZ= -23.5150 XXYZ= 0.2132 YYXZ= 0.7538 ZZXY= 0.0000 N-N= 4.044540097779D+01 E-N=-2.729767827797D+02 KE= 8.236709897325D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413466 21.956783 2 O -6.674653 10.799456 3 O -0.947573 1.854325 4 O -0.548051 1.348105 5 O -0.548051 1.348105 6 O -0.503863 1.217567 7 O -0.346837 1.212966 8 O -0.266909 0.723121 9 O -0.266909 0.723121 10 V 0.028148 1.063434 11 V 0.105811 1.055856 12 V 0.105811 1.055856 13 V 0.185927 1.077659 14 V 0.220578 0.666822 15 V 0.220579 0.666822 16 V 0.249566 1.208193 17 V 0.455127 1.389985 18 V 0.455127 1.389984 19 V 0.478531 1.641819 20 V 0.652909 1.724395 21 V 0.652909 1.724394 22 V 0.668461 2.061687 23 V 0.788808 2.228172 24 V 0.801370 2.818133 25 V 0.801370 2.818133 26 V 0.887506 2.302772 27 V 0.956384 2.075918 28 V 0.956384 2.075918 29 V 0.999385 2.325666 30 V 1.184841 2.115763 31 V 1.184841 2.115763 32 V 1.441715 2.588902 33 V 1.549380 2.506166 34 V 1.549380 2.506166 35 V 1.661133 2.852428 36 V 1.760588 2.729707 37 V 1.760588 2.729707 38 V 2.005008 2.906534 39 V 2.086632 2.772278 40 V 2.180888 3.441704 41 V 2.180888 3.441704 42 V 2.270510 3.109299 43 V 2.270510 3.109299 44 V 2.294721 3.615905 45 V 2.443155 3.302305 46 V 2.443155 3.302305 47 V 2.448214 3.174886 48 V 2.691387 3.490313 49 V 2.691387 3.490313 50 V 2.723937 3.721552 51 V 2.906884 3.974679 52 V 2.906884 3.974679 53 V 3.039726 4.388257 54 V 3.163855 5.635101 55 V 3.218331 4.591577 56 V 3.218331 4.591577 57 V 3.401674 5.214149 58 V 3.401674 5.214149 59 V 3.637399 7.739130 60 V 4.113723 9.216671 Total kinetic energy from orbitals= 8.236709897325D+01 Exact polarizability: 24.111 0.000 24.111 0.000 0.000 22.942 Approx polarizability: 31.247 0.000 31.247 0.000 0.000 26.329 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BH3-NH3 Frequency Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05824 0.04379 2 H 1 S Ryd( 2S) 0.00014 0.80220 3 H 1 px Ryd( 2p) 0.00006 2.43156 4 H 1 py Ryd( 2p) 0.00024 2.80314 5 H 1 pz Ryd( 2p) 0.00008 2.33626 6 H 2 S Val( 1S) 1.05824 0.04379 7 H 2 S Ryd( 2S) 0.00014 0.80220 8 H 2 px Ryd( 2p) 0.00010 2.52207 9 H 2 py Ryd( 2p) 0.00020 2.71264 10 H 2 pz Ryd( 2p) 0.00008 2.33626 11 H 3 S Val( 1S) 1.05824 0.04379 12 H 3 S Ryd( 2S) 0.00014 0.80220 13 H 3 px Ryd( 2p) 0.00028 2.89843 14 H 3 py Ryd( 2p) 0.00002 2.33628 15 H 3 pz Ryd( 2p) 0.00008 2.33626 16 H 4 S Val( 1S) 0.56146 0.09991 17 H 4 S Ryd( 2S) 0.00110 0.55191 18 H 4 px Ryd( 2p) 0.00056 2.90995 19 H 4 py Ryd( 2p) 0.00022 2.30336 20 H 4 pz Ryd( 2p) 0.00031 2.37492 21 H 5 S Val( 1S) 0.56146 0.09991 22 H 5 S Ryd( 2S) 0.00110 0.55191 23 H 5 px Ryd( 2p) 0.00028 2.40619 24 H 5 py Ryd( 2p) 0.00050 2.80712 25 H 5 pz Ryd( 2p) 0.00031 2.37492 26 H 6 S Val( 1S) 0.56146 0.09991 27 H 6 S Ryd( 2S) 0.00110 0.55191 28 H 6 px Ryd( 2p) 0.00034 2.50383 29 H 6 py Ryd( 2p) 0.00045 2.70948 30 H 6 pz Ryd( 2p) 0.00031 2.37492 31 N 7 S Cor( 1S) 1.99973 -14.26080 32 N 7 S Val( 2S) 1.43812 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39024 34 N 7 S Ryd( 4S) 0.00000 3.83707 35 N 7 px Val( 2p) 1.44436 -0.28004 36 N 7 px Ryd( 3p) 0.00046 0.76242 37 N 7 py Val( 2p) 1.44436 -0.28004 38 N 7 py Ryd( 3p) 0.00046 0.76242 39 N 7 pz Val( 2p) 1.62714 -0.30131 40 N 7 pz Ryd( 3p) 0.00337 0.79969 41 N 7 dxy Ryd( 3d) 0.00029 2.38808 42 N 7 dxz Ryd( 3d) 0.00111 2.16213 43 N 7 dyz Ryd( 3d) 0.00111 2.16213 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38808 45 N 7 dz2 Ryd( 3d) 0.00004 2.30166 46 B 8 S Cor( 1S) 1.99948 -6.58904 47 B 8 S Val( 2S) 0.85085 0.04277 48 B 8 S Ryd( 3S) 0.00019 0.80448 49 B 8 S Ryd( 4S) 0.00001 3.57385 50 B 8 px Val( 2p) 0.95394 0.11534 51 B 8 px Ryd( 3p) 0.00098 0.44958 52 B 8 py Val( 2p) 0.95394 0.11534 53 B 8 py Ryd( 3p) 0.00098 0.44958 54 B 8 pz Val( 2p) 0.40575 0.09586 55 B 8 pz Ryd( 3p) 0.00134 0.48333 56 B 8 dxy Ryd( 3d) 0.00093 1.98361 57 B 8 dxz Ryd( 3d) 0.00008 1.70387 58 B 8 dyz Ryd( 3d) 0.00008 1.70387 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98361 60 B 8 dz2 Ryd( 3d) 0.00143 1.93879 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05876 0.00000 1.05824 0.00052 1.05876 H 2 -0.05876 0.00000 1.05824 0.00052 1.05876 H 3 -0.05876 0.00000 1.05824 0.00052 1.05876 H 4 0.43635 0.00000 0.56146 0.00219 0.56365 H 5 0.43635 0.00000 0.56146 0.00219 0.56365 H 6 0.43635 0.00000 0.56146 0.00219 0.56365 N 7 -0.96189 1.99973 5.95399 0.00817 7.96189 B 8 -0.17089 1.99948 3.16448 0.00694 5.17089 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02324 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97676 ( 99.8709% of 18) Natural Rydberg Basis 0.02324 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95488 0.04512 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95567 ( 99.683% of 14) ================== ============================ Total Lewis 17.95488 ( 99.749% of 18) ----------------------------------------------------- Valence non-Lewis 0.03590 ( 0.199% of 18) Rydberg non-Lewis 0.00922 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04512 ( 0.251% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99084) BD ( 1) H 1 - B 8 ( 53.12%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0068 -0.0147 0.0080 ( 46.88%) 0.6847* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 -0.3414 0.0029 0.7412 -0.0064 -0.2262 -0.0155 -0.0193 0.0017 -0.0036 -0.0165 -0.0157 2. (1.99084) BD ( 1) H 2 - B 8 ( 53.12%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0093 0.0132 0.0080 ( 46.88%) 0.6847* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 -0.4712 0.0041 -0.6663 0.0057 -0.2262 -0.0155 0.0239 0.0023 0.0033 -0.0084 -0.0157 3. (1.99084) BD ( 1) H 3 - B 8 ( 53.12%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0161 0.0015 0.0080 ( 46.88%) 0.6847* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 0.8126 -0.0070 -0.0749 0.0006 -0.2262 -0.0155 -0.0046 -0.0040 0.0004 0.0249 -0.0157 4. (1.99646) BD ( 1) H 4 - N 7 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0311 0.0029 0.0048 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.8126 0.0145 -0.0749 -0.0013 -0.3435 -0.0046 0.0021 0.0197 -0.0018 -0.0112 0.0021 5. (1.99646) BD ( 1) H 5 - N 7 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0130 -0.0283 0.0048 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.3415 -0.0061 0.7412 0.0132 -0.3435 -0.0046 0.0086 -0.0083 0.0180 0.0074 0.0021 6. (1.99646) BD ( 1) H 6 - N 7 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0180 -0.0255 -0.0048 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.4712 0.0084 0.6663 0.0119 0.3435 0.0046 0.0107 0.0114 0.0162 -0.0038 -0.0021 7. (1.99378) BD ( 1) N 7 - B 8 ( 81.87%) 0.9048* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.13%) 0.4258* B 8 s( 15.52%)p 5.43( 84.22%)d 0.02( 0.26%) -0.0001 -0.3934 0.0205 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9174 -0.0264 0.0000 0.0000 0.0000 0.0000 -0.0507 8. (1.99973) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00014) RY*( 1) H 1 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 -0.0143 0.0311 0.1378 11. (0.00001) RY*( 2) H 1 s( 0.02%)p99.99( 99.98%) 12. (0.00001) RY*( 3) H 1 s( 0.12%)p99.99( 99.88%) 13. (0.00001) RY*( 4) H 1 s( 1.91%)p51.41( 98.09%) 14. (0.00014) RY*( 1) H 2 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 -0.0198 -0.0280 0.1378 15. (0.00001) RY*( 2) H 2 s( 0.05%)p99.99( 99.95%) 16. (0.00001) RY*( 3) H 2 s( 0.09%)p99.99( 99.91%) 17. (0.00001) RY*( 4) H 2 s( 1.91%)p51.41( 98.09%) 18. (0.00014) RY*( 1) H 3 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 0.0341 -0.0031 0.1378 19. (0.00001) RY*( 2) H 3 s( 0.14%)p99.99( 99.86%) 20. (0.00001) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 21. (0.00001) RY*( 4) H 3 s( 1.91%)p51.41( 98.09%) 22. (0.00119) RY*( 1) H 4 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 0.0415 -0.0038 0.2944 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0918 0.9958 0.0000 24. (0.00021) RY*( 3) H 4 s( 8.84%)p10.31( 91.16%) 0.0002 0.2973 -0.1380 0.0127 -0.9447 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 -0.0175 0.0379 0.2944 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9082 0.4184 0.0000 28. (0.00021) RY*( 3) H 5 s( 8.84%)p10.31( 91.16%) 0.0002 0.2973 0.0580 -0.1258 -0.9447 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 -0.0241 -0.0341 0.2944 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8165 -0.5774 0.0000 32. (0.00021) RY*( 3) H 6 s( 8.84%)p10.31( 91.16%) 0.0002 0.2973 0.0800 0.1132 -0.9447 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00047) RY*( 1) N 7 s( 60.01%)p 0.63( 37.65%)d 0.04( 2.35%) 0.0000 -0.0191 0.7738 -0.0319 0.0000 0.0000 0.0000 0.0000 0.0349 0.6126 0.0000 0.0000 0.0000 0.0000 -0.1532 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0557 0.0000 0.0000 0.0000 0.0000 0.0602 0.9734 0.0006 -0.2124 0.0000 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0557 0.0000 0.0000 0.2124 -0.0006 0.9734 0.0602 0.0000 37. (0.00003) RY*( 4) N 7 s( 38.54%)p 1.59( 61.40%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.33%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 43. (0.00000) RY*(10) N 7 s( 1.84%)p 0.31( 0.57%)d53.07( 97.59%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0134 0.9612 -0.0001 -0.0041 0.0000 0.0000 0.0341 0.2443 -0.0010 -0.1224 0.0000 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0041 0.0134 0.9612 0.0000 0.0000 0.1224 0.0010 0.2443 0.0341 0.0000 46. (0.00067) RY*( 3) B 8 s( 1.86%)p50.38( 93.53%)d 2.48( 4.61%) 0.0000 0.0147 -0.0584 0.1222 0.0000 0.0000 0.0000 0.0000 -0.0473 0.9660 0.0000 0.0000 0.0000 0.0000 0.2148 47. (0.00002) RY*( 4) B 8 s( 98.98%)p 0.00( 0.15%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.80%)d54.56( 98.20%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.07%)d15.47( 93.93%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 5.88%)d16.00( 94.12%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.61%)d60.99( 98.39%) 53. (0.00000) RY*(10) B 8 s( 0.74%)p 6.85( 5.07%)d99.99( 94.19%) 54. (0.00207) BD*( 1) H 1 - B 8 ( 46.88%) 0.6847* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0068 0.0147 -0.0080 ( 53.12%) -0.7289* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 0.3414 -0.0029 -0.7412 0.0064 0.2262 0.0155 0.0193 -0.0017 0.0036 0.0165 0.0157 55. (0.00207) BD*( 1) H 2 - B 8 ( 46.88%) 0.6847* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0093 -0.0132 -0.0080 ( 53.12%) -0.7289* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 0.4712 -0.0041 0.6663 -0.0057 0.2262 0.0155 -0.0239 -0.0023 -0.0033 0.0084 0.0157 56. (0.00207) BD*( 1) H 3 - B 8 ( 46.88%) 0.6847* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0161 -0.0015 -0.0080 ( 53.12%) -0.7289* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 -0.8126 0.0070 0.0749 -0.0006 0.2262 0.0155 0.0046 0.0040 -0.0004 -0.0249 0.0157 57. (0.00815) BD*( 1) H 4 - N 7 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0311 0.0029 0.0048 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.8126 0.0145 -0.0749 -0.0013 -0.3435 -0.0046 0.0021 0.0197 -0.0018 -0.0112 0.0021 58. (0.00815) BD*( 1) H 5 - N 7 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0130 -0.0283 0.0048 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.3415 -0.0061 0.7412 0.0132 -0.3435 -0.0046 0.0086 -0.0083 0.0180 0.0074 0.0021 59. (0.00815) BD*( 1) H 6 - N 7 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0180 -0.0255 -0.0048 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.4712 0.0084 0.6663 0.0119 0.3435 0.0046 0.0107 0.0114 0.0162 -0.0038 -0.0021 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.13%) 0.4258* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8030 0.0434 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.87%) -0.9048* B 8 s( 15.52%)p 5.43( 84.22%)d 0.02( 0.26%) 0.0001 0.3934 -0.0205 0.0002 0.0000 0.0000 0.0000 0.0000 0.9174 0.0264 0.0000 0.0000 0.0000 0.0000 0.0507 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 8 75.4 294.7 -- -- -- 106.6 114.7 2.0 2. BD ( 1) H 2 - B 8 75.4 54.7 -- -- -- 106.6 234.7 2.0 3. BD ( 1) H 3 - B 8 75.4 174.7 -- -- -- 106.6 354.7 2.0 4. BD ( 1) H 4 - N 7 111.0 354.7 -- -- -- 67.3 174.7 1.7 5. BD ( 1) H 5 - N 7 111.0 114.7 -- -- -- 67.3 294.7 1.7 6. BD ( 1) H 6 - N 7 111.0 234.7 -- -- -- 67.3 54.7 1.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 8 / 58. BD*( 1) H 5 - N 7 2.15 0.76 0.036 1. BD ( 1) H 1 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 8 / 59. BD*( 1) H 6 - N 7 2.15 0.76 0.036 2. BD ( 1) H 2 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 8 / 57. BD*( 1) H 4 - N 7 2.15 0.76 0.036 3. BD ( 1) H 3 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 7 / 44. RY*( 1) B 8 0.52 1.22 0.023 4. BD ( 1) H 4 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 7. BD ( 1) N 7 - B 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 57. BD*( 1) H 4 - N 7 1.48 1.02 0.035 7. BD ( 1) N 7 - B 8 / 58. BD*( 1) H 5 - N 7 1.48 1.02 0.035 7. BD ( 1) N 7 - B 8 / 59. BD*( 1) H 6 - N 7 1.48 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.105 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.52 14.53 0.078 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.01 6.86 0.074 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 8 1.99084 -0.33971 58(v),60(g) 2. BD ( 1) H 2 - B 8 1.99084 -0.33971 59(v),60(g) 3. BD ( 1) H 3 - B 8 1.99084 -0.33971 57(v),60(g) 4. BD ( 1) H 4 - N 7 1.99646 -0.67493 60(g),44(v) 5. BD ( 1) H 5 - N 7 1.99646 -0.67493 60(g) 6. BD ( 1) H 6 - N 7 1.99646 -0.67493 60(g) 7. BD ( 1) N 7 - B 8 1.99378 -0.59841 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) N 7 1.99973 -14.26068 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58910 60(g) 10. RY*( 1) H 1 0.00014 0.83220 11. RY*( 2) H 1 0.00001 2.43186 12. RY*( 3) H 1 0.00001 2.80521 13. RY*( 4) H 1 0.00001 2.30171 14. RY*( 1) H 2 0.00014 0.83220 15. RY*( 2) H 2 0.00001 2.52299 16. RY*( 3) H 2 0.00001 2.71408 17. RY*( 4) H 2 0.00001 2.30171 18. RY*( 1) H 3 0.00014 0.83220 19. RY*( 2) H 3 0.00001 2.90077 20. RY*( 3) H 3 0.00001 2.33630 21. RY*( 4) H 3 0.00001 2.30171 22. RY*( 1) H 4 0.00119 0.72012 23. RY*( 2) H 4 0.00022 2.29817 24. RY*( 3) H 4 0.00021 2.15107 25. RY*( 4) H 4 0.00001 2.96065 26. RY*( 1) H 5 0.00119 0.72012 27. RY*( 2) H 5 0.00022 2.29817 28. RY*( 3) H 5 0.00021 2.15107 29. RY*( 4) H 5 0.00001 2.96065 30. RY*( 1) H 6 0.00119 0.72012 31. RY*( 2) H 6 0.00022 2.29817 32. RY*( 3) H 6 0.00021 2.15107 33. RY*( 4) H 6 0.00001 2.96065 34. RY*( 1) N 7 0.00047 1.25830 35. RY*( 2) N 7 0.00032 2.28870 36. RY*( 3) N 7 0.00032 2.28870 37. RY*( 4) N 7 0.00003 0.95385 38. RY*( 5) N 7 0.00000 3.82361 39. RY*( 6) N 7 0.00000 2.25349 40. RY*( 7) N 7 0.00000 0.76428 41. RY*( 8) N 7 0.00000 0.76428 42. RY*( 9) N 7 0.00000 2.25349 43. RY*( 10) N 7 0.00000 2.29989 44. RY*( 1) B 8 0.00100 0.54888 45. RY*( 2) B 8 0.00100 0.54888 46. RY*( 3) B 8 0.00067 0.60717 47. RY*( 4) B 8 0.00002 0.82437 48. RY*( 5) B 8 0.00000 3.51474 49. RY*( 6) B 8 0.00000 1.95065 50. RY*( 7) B 8 0.00000 1.63812 51. RY*( 8) B 8 0.00000 1.63130 52. RY*( 9) B 8 0.00000 1.94384 53. RY*( 10) B 8 0.00000 1.83583 54. BD*( 1) H 1 - B 8 0.00207 0.48656 55. BD*( 1) H 2 - B 8 0.00207 0.48656 56. BD*( 1) H 3 - B 8 0.00207 0.48656 57. BD*( 1) H 4 - N 7 0.00815 0.41823 58. BD*( 1) H 5 - N 7 0.00815 0.41823 59. BD*( 1) H 6 - N 7 0.00815 0.41823 60. BD*( 1) N 7 - B 8 0.00526 0.26809 ------------------------------- Total Lewis 17.95488 ( 99.7493%) Valence non-Lewis 0.03590 ( 0.1995%) Rydberg non-Lewis 0.00922 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0262 -0.0082 -0.0023 9.6688 9.6769 37.9651 Low frequencies --- 265.3241 634.4274 639.1700 Diagonal vibrational polarizability: 2.5486124 2.5485950 5.0117729 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A E Frequencies -- 265.2739 634.4274 639.1693 Red. masses -- 1.0078 4.9941 1.0452 Frc consts -- 0.0418 1.1843 0.2516 IR Inten -- 0.0000 13.8831 3.5431 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 -0.15 0.00 -0.01 0.03 -0.29 -0.05 -0.12 -0.36 2 1 0.30 -0.21 0.00 -0.02 -0.03 -0.29 -0.01 -0.11 0.43 3 1 0.03 0.36 0.00 0.03 0.00 -0.29 -0.03 -0.15 -0.07 4 1 0.04 0.45 0.00 0.00 0.00 0.36 -0.05 -0.21 -0.09 5 1 -0.41 -0.19 0.00 0.00 0.00 0.36 -0.06 -0.18 -0.46 6 1 0.37 -0.26 0.00 0.00 0.00 0.36 -0.03 -0.18 0.55 7 7 0.00 0.00 0.00 0.00 0.00 0.36 0.01 0.05 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.01 0.03 0.00 4 5 6 E E E Frequencies -- 639.1695 1069.8503 1069.8504 Red. masses -- 1.0452 1.3348 1.3348 Frc consts -- 0.2516 0.9002 0.9002 IR Inten -- 3.5436 40.5010 40.5010 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.01 -0.29 -0.15 -0.07 -0.02 -0.02 0.03 0.63 2 1 0.14 -0.05 -0.17 -0.08 0.02 0.56 -0.11 0.10 -0.30 3 1 0.10 -0.03 0.45 -0.04 -0.09 -0.53 -0.01 0.14 -0.33 4 1 0.17 -0.05 0.58 0.06 0.06 0.38 0.03 -0.11 0.24 5 1 0.20 -0.03 -0.37 0.11 0.06 0.02 0.03 -0.06 -0.45 6 1 0.20 -0.06 -0.21 0.08 0.01 -0.39 0.07 -0.09 0.21 7 7 -0.05 0.01 0.00 -0.09 -0.05 0.00 -0.05 0.09 0.00 8 5 -0.03 0.01 0.00 0.12 0.06 0.00 0.06 -0.12 0.00 7 8 9 A E E Frequencies -- 1197.0793 1204.0582 1204.0583 Red. masses -- 1.1455 1.0608 1.0608 Frc consts -- 0.9671 0.9061 0.9061 IR Inten -- 108.8389 3.4910 3.4910 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.16 0.55 0.68 0.31 -0.01 -0.04 0.13 0.28 2 1 -0.10 -0.14 0.55 0.23 -0.30 0.25 0.58 -0.33 -0.13 3 1 0.17 -0.02 0.55 -0.08 0.40 -0.24 -0.13 -0.63 -0.15 4 1 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 0.01 5 1 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 6 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.01 0.01 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 8 5 0.00 0.00 -0.11 -0.06 -0.03 0.00 -0.03 0.06 0.00 10 11 12 A E E Frequencies -- 1328.2940 1675.8664 1675.8665 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2258 1.7466 1.7466 IR Inten -- 113.8461 27.5876 27.5875 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 2 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 3 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 4 1 0.21 -0.02 0.53 0.10 0.72 0.07 -0.13 0.20 -0.28 5 1 -0.09 0.19 0.53 0.24 -0.05 -0.28 0.64 0.34 0.07 6 1 -0.12 -0.17 0.53 -0.49 0.22 0.20 0.37 -0.39 0.20 7 7 0.00 0.00 -0.11 0.01 -0.06 0.00 -0.06 -0.01 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 13 14 15 A E E Frequencies -- 2468.6433 2528.2411 2528.2416 Red. masses -- 1.0219 1.1176 1.1176 Frc consts -- 3.6691 4.2089 4.2089 IR Inten -- 67.3663 231.5626 231.5596 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.51 -0.15 -0.09 0.15 -0.05 -0.32 0.69 -0.21 2 1 -0.32 -0.46 -0.15 0.43 0.61 0.21 0.14 0.18 0.06 3 1 0.56 -0.05 -0.15 0.57 -0.06 -0.16 -0.53 0.04 0.15 4 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.04 -0.08 -0.06 0.00 0.06 -0.08 0.00 16 17 18 A E E Frequencies -- 3464.4747 3581.7093 3581.7094 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2625 8.2547 8.2547 IR Inten -- 2.5216 28.0744 28.0745 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.55 -0.05 -0.18 0.70 -0.06 -0.26 0.29 -0.04 -0.11 5 1 -0.23 0.50 -0.18 0.24 -0.55 0.22 -0.21 0.42 -0.17 6 1 -0.32 -0.45 -0.18 0.04 0.09 0.04 0.44 0.62 0.28 7 7 0.00 0.00 0.04 -0.07 0.04 0.00 -0.04 -0.07 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56867 103.03610 103.03610 X 0.00000 0.69570 0.71833 Y 0.00000 0.71833 -0.69570 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52538 0.84062 0.84062 Rotational constants (GHZ): 73.45701 17.51562 17.51562 Zero-point vibrational energy 183961.6 (Joules/Mol) 43.96788 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 381.67 912.80 919.62 919.62 1539.27 (Kelvin) 1539.27 1722.33 1732.37 1732.37 1911.12 2411.19 2411.20 3551.82 3637.57 3637.57 4984.60 5153.27 5153.27 Zero-point correction= 0.070067 (Hartree/Particle) Thermal correction to Energy= 0.073907 Thermal correction to Enthalpy= 0.074852 Thermal correction to Gibbs Free Energy= 0.047608 Sum of electronic and zero-point Energies= -83.154621 Sum of electronic and thermal Energies= -83.150781 Sum of electronic and thermal Enthalpies= -83.149837 Sum of electronic and thermal Free Energies= -83.177081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.378 12.003 57.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.600 6.041 3.095 Vibration 1 0.671 1.737 1.627 Q Log10(Q) Ln(Q) Total Bot 0.126446D-21 -21.898096 -50.422229 Total V=0 0.214067D+11 10.330549 23.786968 Vib (Bot) 0.964397D-32 -32.015744 -73.718976 Vib (Bot) 1 0.730278D+00 -0.136512 -0.314330 Vib (V=0) 0.163268D+01 0.212900 0.490221 Vib (V=0) 1 0.138505D+01 0.141464 0.325733 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192711D+04 3.284905 7.563774 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000199559 0.000091801 0.000082634 2 1 -0.000179276 0.000126919 0.000082634 3 1 -0.000020282 -0.000218729 0.000082639 4 1 -0.000001151 -0.000013576 0.000052141 5 1 0.000012335 0.000005790 0.000052145 6 1 -0.000011185 0.000007787 0.000052148 7 7 0.000000002 0.000000003 -0.000054080 8 5 -0.000000001 0.000000004 -0.000350261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350261 RMS 0.000111722 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 --- 0.00268 0.01759 0.01759 0.04257 0.05837 Eigenvalues --- 0.05837 0.08914 0.08914 0.12367 0.14020 Eigenvalues --- 0.14020 0.19824 0.30459 0.50734 0.50734 Eigenvalues --- 0.61223 0.94825 0.94825 Angle between quadratic step and forces= 31.99 degrees. ClnCor: largest displacement from symmetrization is 1.73D-07 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. TrRot= 0.000000 0.000000 -0.000168 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.01008 0.00020 0.00000 0.00071 0.00071 -2.00938 Y1 -0.92598 0.00009 0.00000 0.00033 0.00033 -0.92566 Z1 -2.34626 0.00008 0.00000 0.00005 -0.00012 -2.34638 X2 1.80697 -0.00018 0.00000 -0.00064 -0.00064 1.80633 Y2 -1.27779 0.00013 0.00000 0.00045 0.00045 -1.27734 Z2 -2.34626 0.00008 0.00000 0.00005 -0.00012 -2.34638 X3 0.20312 -0.00002 0.00000 -0.00007 -0.00007 0.20305 Y3 2.20377 -0.00022 0.00000 -0.00077 -0.00077 2.20300 Z3 -2.34626 0.00008 0.00000 0.00005 -0.00012 -2.34638 X4 -0.16487 0.00000 0.00000 0.00002 0.00002 -0.16485 Y4 -1.78911 -0.00001 0.00000 0.00017 0.00017 -1.78894 Z4 2.07113 0.00005 0.00000 0.00077 0.00060 2.07174 X5 1.63185 0.00001 0.00000 -0.00015 -0.00015 1.63169 Y5 0.75178 0.00001 0.00000 -0.00007 -0.00007 0.75171 Z5 2.07113 0.00005 0.00000 0.00077 0.00060 2.07174 X6 -1.46698 -0.00001 0.00000 0.00014 0.00014 -1.46684 Y6 1.03733 0.00001 0.00000 -0.00010 -0.00010 1.03724 Z6 2.07113 0.00005 0.00000 0.00077 0.00060 2.07174 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 1.38139 -0.00005 0.00000 0.00007 -0.00009 1.38129 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -1.76887 -0.00035 0.00000 -0.00118 -0.00135 -1.77022 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.001350 0.001800 YES RMS Displacement 0.000450 0.001200 YES Predicted change in Energy=-5.237621D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-110|Freq|RB3LYP|6-31G(d,p)|B1H6N1|HC2616|24 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||BH3-NH3 Frequency||0,1|H,-1.06369,-0.490009,- 1.241588|H,0.9562052421,-0.6761780618,-1.241588|H,0.1074847579,1.16618 70618,-1.241588|H,-0.087244,-0.946756,1.095997|H,0.8635367472,0.397822 4797,1.095997|H,-0.7762927472,0.5489335203,1.095997|N,0.,0.,0.730999|B ,0.,0.,-0.936044||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246886|RM SD=3.842e-009|RMSF=1.117e-004|ZeroPoint=0.0700673|Thermal=0.0739074|Di pole=0.,0.,2.190097|DipoleDeriv=-0.3527446,-0.1142981,-0.0800502,-0.11 42971,-0.1572809,-0.0368772,0.0125445,0.005778,-0.1963422,-0.3051354,0 .1417857,0.0719623,0.1417872,-0.2048951,-0.0508888,-0.0112769,0.007973 2,-0.1963433,-0.1071624,-0.0274876,0.0080887,-0.0274865,-0.4028636,0.0 87767,-0.0012673,-0.0137506,-0.1963442,0.2036019,-0.0028942,0.0034141, -0.0028947,0.17245,0.0370541,0.0055415,0.0601332,0.1664017,0.1777314,- 0.012042,-0.0337968,-0.0120417,0.1983207,-0.0155701,-0.0548457,-0.0252 678,0.1664023,0.1827451,0.0149371,0.030383,0.0149364,0.193307,-0.02148 45,0.0493044,-0.0348656,0.1664017,-0.1988034,-0.0000006,0.0000002,-0.0 00002,-0.1988062,0.0000005,0.0000036,-0.0000018,-0.6928741,0.3997713,- 0.0000019,-0.0000021,-0.0000045,0.3997697,-0.0000016,-0.0000044,0.0000 008,0.7827005|Polar=24.1113177,-0.0000798,24.1112212,-0.0000852,-0.000 0573,22.9416535|PG=C03 [C3(B1N1),X(H6)]|NImag=0||0.17755846,0.06730735 ,0.06245374,0.04358291,0.02007689,0.05027725,-0.01272758,0.00951423,0. 00480155,0.14951980,-0.00587485,0.00684724,0.00279895,-0.08349548,0.09 049240,-0.00420929,0.00362947,0.00435555,-0.03917855,0.02770547,0.0502 7724,0.00037764,-0.01708053,0.00524786,0.00352943,0.01526084,-0.004824 74,0.03294004,-0.00169145,-0.00625798,0.00183062,-0.00012824,-0.009409 77,0.00275879,0.01618812,0.20707216,0.00002319,-0.00555774,0.00435555, -0.00103857,-0.00546009,0.00435555,-0.00440436,-0.04778235,0.05027725, -0.00062074,-0.00003020,-0.00006358,-0.00061949,0.00014299,-0.00005728 ,0.00082832,0.00007640,-0.00000234,0.06204767,0.00013738,-0.00001260,- 0.00065642,-0.00002453,-0.00001342,-0.00065746,0.00007641,0.00165024,- 0.00002599,0.03143351,0.40028802,-0.00051518,-0.00102483,0.00192204,0. 00031967,-0.00110114,0.00192130,-0.00012076,-0.00131037,-0.00668025,-0 .01178051,-0.12785337,0.08761295,0.00151093,0.00031770,0.00002368,-0.0 0011823,0.00015274,0.00060027,-0.00011364,0.00031658,0.00059802,-0.000 56831,0.00154231,-0.00108934,0.34295015,0.00031770,0.00096764,0.000010 97,0.00032033,-0.00051512,0.00027315,0.00014906,-0.00051926,0.00027913 ,-0.03323466,-0.01177260,-0.01578987,0.13074561,0.11938554,0.00119520, 0.00055061,-0.00668025,0.00114512,0.00006626,0.00192204,0.00079378,0.0 0082741,0.00192130,0.01452332,0.00628972,0.00306131,0.11661452,0.05372 447,0.08761295,-0.00021622,-0.00020829,-0.00054074,0.00137860,-0.00039 411,-0.00002133,-0.00021105,-0.00037392,-0.00053669,0.00475166,-0.0046 1380,-0.00181461,-0.02269472,0.02045997,0.01421910,0.28850572,-0.00037 581,-0.00041668,0.00037834,-0.00039410,0.00109997,0.00001502,-0.000206 34,-0.00042229,0.00038328,0.03016317,-0.01709257,-0.01572243,-0.014317 00,0.01035381,0.00695154,-0.16217912,0.17382997,-0.00111345,0.00027373 ,0.00192130,-0.00107444,0.00075977,-0.00668025,-0.00062994,0.00095857, 0.00192204,-0.01312976,0.00883833,0.00306131,-0.01270872,0.00943271,0. 00306131,-0.10483401,0.07412890,0.08761295,0.00037521,-0.00002280,-0.0 2315738,0.00038477,0.00002857,0.02081759,0.00042441,-0.00000539,0.0023 3980,-0.06656374,-0.02866353,0.01286193,-0.32271609,-0.11922621,-0.127 31714,-0.27306936,0.14788949,0.11445519,0.71455280,-0.00002303,0.00041 438,-0.01066811,0.00002832,0.00040483,-0.01472079,-0.00000565,0.000365 13,0.02538890,-0.02866339,-0.37500236,0.13958736,-0.11922593,-0.118850 11,-0.05865490,0.14788968,-0.16849674,-0.08093242,-0.00000009,0.714552 81,-0.00141876,-0.00065350,-0.01414758,0.00127540,-0.00090202,-0.01414 753,0.00014347,0.00155557,-0.01414764,0.01026251,0.11137841,-0.0859806 7,-0.10158777,-0.04680157,-0.08598067,0.09132527,-0.06457682,-0.085980 64,-0.00000008,-0.00000003,0.35746780,-0.16625761,-0.05979751,-0.02989 435,-0.14134714,0.07417921,0.02687344,-0.03777519,-0.01438217,0.003020 92,0.00074469,0.00011239,0.00213879,0.00174986,0.00046811,-0.02117397, 0.00155531,-0.00058024,0.01903515,-0.05338796,-0.00000003,-0.00000015, 0.39471785,-0.05979742,-0.06399580,-0.01377126,0.07417925,-0.08890598, -0.01900356,-0.01438191,-0.19247808,0.03277483,0.00011222,0.00195520,0 .02321472,0.00046794,0.00095006,-0.00975509,-0.00058042,0.00114459,-0. 01345962,-0.00000003,-0.05338785,-0.00000012,0.00000059,0.39471759,-0. 03754464,-0.01729463,-0.04200388,0.03374996,-0.02386718,-0.04200396,0. 00379461,0.04116174,-0.04200384,0.00024760,0.00268683,-0.00491799,-0.0 0245068,-0.00112899,-0.00491799,0.00220300,-0.00155780,-0.00491794,0.0 0000011,-0.00000005,-0.05708308,0.00000019,0.00000010,0.19784865||-0.0 0019956,-0.00009180,-0.00008263,0.00017928,-0.00012692,-0.00008263,0.0 0002028,0.00021873,-0.00008264,0.00000115,0.00001358,-0.00005214,-0.00 001233,-0.00000579,-0.00005215,0.00001119,-0.00000779,-0.00005215,0.,0 .,0.00005408,0.,0.,0.00035026|||@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 17:39:42 2018.