Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9884. 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 23-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ljk16\2nd year labs\Inorganic comp lab\nh3bh3_freq_ljk 27.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------ NH3BH3 Frequency and MOs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. -1.17127 -1.24167 H -1.01435 0.58564 -1.24167 H 1.01435 0.58564 -1.24167 H 0. 0.95056 1.0969 H -0.82321 -0.47528 1.0969 H 0.82321 -0.47528 1.0969 B 0. 0. -0.93704 N 0. 0. 0.73136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.171270 -1.241672 2 1 0 -1.014350 0.585635 -1.241672 3 1 0 1.014350 0.585635 -1.241672 4 1 0 0.000000 0.950561 1.096898 5 1 0 -0.823210 -0.475281 1.096898 6 1 0 0.823210 -0.475281 1.096898 7 5 0 0.000000 0.000000 -0.937041 8 7 0 0.000000 0.000000 0.731361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028699 0.000000 3 H 2.028699 2.028700 0.000000 4 H 3.157701 2.575070 2.575070 0.000000 5 H 2.575070 2.575070 3.157702 1.646420 0.000000 6 H 2.575070 3.157702 2.575070 1.646420 1.646420 7 B 1.210237 1.210237 1.210237 2.245100 2.245100 8 N 2.294501 2.294501 2.294501 1.018422 1.018422 6 7 8 6 H 0.000000 7 B 2.245100 0.000000 8 N 1.018422 1.668402 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 -1.171270 0.000000 -1.241672 2 1 0 0.585635 1.014350 -1.241672 3 1 0 0.585635 -1.014350 -1.241672 4 1 0 0.950561 0.000000 1.096898 5 1 0 -0.475281 0.823210 1.096898 6 1 0 -0.475281 -0.823210 1.096898 7 5 0 0.000000 0.000000 -0.937041 8 7 0 0.000000 0.000000 0.731361 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4590801 17.4947824 17.4947824 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 40.4328967573 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= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2587207. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246900903 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2557799. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.99D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.65D-09 3.37D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.72D-12 6.87D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.38D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.73 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 -- -14.41337 -6.67476 -0.94744 -0.54787 -0.54787 Alpha occ. eigenvalues -- -0.50374 -0.34678 -0.26702 -0.26702 Alpha virt. eigenvalues -- 0.02817 0.10588 0.10588 0.18556 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24944 0.45501 0.45501 0.47854 Alpha virt. eigenvalues -- 0.65285 0.65286 0.66866 0.78883 0.80144 Alpha virt. eigenvalues -- 0.80144 0.88744 0.95649 0.95650 0.99918 Alpha virt. eigenvalues -- 1.18499 1.18499 1.44143 1.54894 1.54894 Alpha virt. eigenvalues -- 1.66052 1.76030 1.76030 2.00531 2.08652 Alpha virt. eigenvalues -- 2.18128 2.18128 2.27034 2.27034 2.29425 Alpha virt. eigenvalues -- 2.44306 2.44306 2.44750 2.69110 2.69110 Alpha virt. eigenvalues -- 2.72486 2.90672 2.90672 3.03986 3.16374 Alpha virt. eigenvalues -- 3.21858 3.21858 3.40178 3.40178 3.63712 Alpha virt. eigenvalues -- 4.11343 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41337 -6.67476 -0.94744 -0.54787 -0.54787 1 1 H 1S 0.00004 -0.00063 0.00782 -0.02017 0.00000 2 2S 0.00008 0.00506 0.00791 -0.01933 0.00000 3 3PX 0.00001 0.00030 0.00134 -0.00044 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00091 5 3PZ -0.00002 0.00009 0.00083 -0.00059 0.00000 6 2 H 1S 0.00004 -0.00063 0.00782 0.01009 0.01747 7 2S 0.00008 0.00506 0.00791 0.00967 0.01674 8 3PX -0.00001 -0.00015 -0.00067 0.00057 -0.00059 9 3PY -0.00001 -0.00026 -0.00116 -0.00059 -0.00011 10 3PZ -0.00002 0.00009 0.00083 0.00030 0.00051 11 3 H 1S 0.00004 -0.00063 0.00782 0.01009 -0.01747 12 2S 0.00008 0.00506 0.00791 0.00967 -0.01674 13 3PX -0.00001 -0.00015 -0.00067 0.00057 0.00059 14 3PY 0.00001 0.00026 0.00116 0.00059 -0.00011 15 3PZ -0.00002 0.00009 0.00083 0.00030 -0.00051 16 4 H 1S 0.00022 0.00012 0.13835 0.27405 0.00000 17 2S -0.00040 0.00134 0.01201 0.15457 0.00000 18 3PX 0.00008 -0.00013 -0.01847 -0.00935 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.01218 20 3PZ 0.00003 -0.00023 -0.00528 -0.00654 0.00000 21 5 H 1S 0.00022 0.00012 0.13835 -0.13702 0.23733 22 2S -0.00040 0.00134 0.01201 -0.07728 0.13386 23 3PX -0.00004 0.00007 0.00923 0.00680 0.00932 24 3PY 0.00007 -0.00011 -0.01599 0.00932 -0.00397 25 3PZ 0.00003 -0.00023 -0.00528 0.00327 -0.00567 26 6 H 1S 0.00022 0.00012 0.13835 -0.13702 -0.23733 27 2S -0.00040 0.00134 0.01201 -0.07728 -0.13386 28 3PX -0.00004 0.00007 0.00923 0.00680 -0.00932 29 3PY -0.00007 0.00011 0.01599 -0.00932 -0.00397 30 3PZ 0.00003 -0.00023 -0.00528 0.00327 0.00567 31 7 B 1S -0.00001 0.99298 -0.02701 0.00000 0.00000 32 2S -0.00017 0.05629 0.03780 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.04738 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.04738 35 2PZ 0.00021 0.00146 0.04147 0.00000 0.00000 36 3S -0.00073 -0.02599 -0.01979 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00180 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00180 39 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 40 4XX 0.00000 -0.00920 -0.00342 -0.00079 0.00000 41 4YY 0.00000 -0.00920 -0.00342 0.00079 0.00000 42 4ZZ 0.00046 -0.00924 0.01343 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00091 44 4XZ 0.00000 0.00000 0.00000 0.00729 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00729 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42799 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.49485 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.49485 50 2PZ 0.00085 0.00036 0.06401 0.00000 0.00000 51 3S 0.00450 0.00153 0.43475 -0.00001 0.00000 52 3PX 0.00000 0.00000 0.00000 0.25308 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.25307 54 3PZ -0.00033 -0.00171 0.02086 0.00000 0.00000 55 4XX -0.00828 -0.00020 -0.00880 0.01243 0.00000 56 4YY -0.00828 -0.00020 -0.00880 -0.01243 0.00000 57 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.01435 59 4XZ 0.00000 0.00000 0.00000 0.01947 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01947 6 7 8 9 10 O O O O V Eigenvalues -- -0.50374 -0.34678 -0.26702 -0.26702 0.02817 1 1 H 1S -0.10020 0.13722 -0.27187 0.00000 0.01757 2 2S -0.07597 0.14666 -0.31816 0.00000 -0.10502 3 3PX -0.00732 0.00599 -0.00559 0.00000 0.00167 4 3PY 0.00000 0.00000 0.00000 0.00542 0.00000 5 3PZ -0.00295 -0.00066 -0.00495 0.00000 -0.00460 6 2 H 1S -0.10020 0.13722 0.13593 0.23544 0.01757 7 2S -0.07597 0.14666 0.15907 0.27553 -0.10502 8 3PX 0.00366 -0.00299 0.00267 -0.00477 -0.00083 9 3PY 0.00634 -0.00518 -0.00477 -0.00283 -0.00144 10 3PZ -0.00295 -0.00066 0.00247 0.00428 -0.00460 11 3 H 1S -0.10020 0.13722 0.13593 -0.23544 0.01757 12 2S -0.07597 0.14666 0.15907 -0.27553 -0.10502 13 3PX 0.00366 -0.00299 0.00267 0.00477 -0.00083 14 3PY -0.00634 0.00518 0.00477 -0.00283 0.00144 15 3PZ -0.00295 -0.00066 0.00247 -0.00428 -0.00460 16 4 H 1S 0.06599 0.04112 -0.06622 0.00000 -0.06474 17 2S 0.03293 0.06122 -0.06966 0.00000 -0.84316 18 3PX -0.00612 -0.00294 0.00110 0.00000 -0.01191 19 3PY 0.00000 0.00000 0.00000 -0.00172 0.00000 20 3PZ 0.00819 0.00995 -0.00226 0.00000 -0.00242 21 5 H 1S 0.06599 0.04112 0.03311 -0.05735 -0.06474 22 2S 0.03293 0.06123 0.03483 -0.06033 -0.84317 23 3PX 0.00306 0.00147 -0.00102 -0.00122 0.00595 24 3PY -0.00530 -0.00254 -0.00122 0.00039 -0.01031 25 3PZ 0.00819 0.00995 0.00113 -0.00196 -0.00242 26 6 H 1S 0.06599 0.04112 0.03311 0.05735 -0.06474 27 2S 0.03293 0.06123 0.03483 0.06033 -0.84317 28 3PX 0.00306 0.00147 -0.00102 0.00122 0.00595 29 3PY 0.00530 0.00254 0.00122 0.00039 0.01031 30 3PZ 0.00819 0.00995 0.00113 0.00196 -0.00242 31 7 B 1S 0.16042 -0.09552 0.00000 0.00000 -0.01379 32 2S -0.24183 0.16419 0.00000 0.00000 0.01918 33 2PX 0.00000 0.00000 0.37433 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.37433 0.00000 35 2PZ -0.07406 -0.23483 0.00000 0.00000 -0.11822 36 3S -0.15370 0.14009 0.00001 0.00000 0.21160 37 3PX 0.00000 0.00000 0.15722 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15722 0.00000 39 3PZ -0.01271 -0.05000 0.00000 0.00000 -0.22383 40 4XX 0.00311 0.01771 -0.02099 0.00000 -0.00123 41 4YY 0.00311 0.01772 0.02099 0.00000 -0.00123 42 4ZZ -0.01027 -0.03163 0.00000 0.00000 -0.00570 43 4XY 0.00000 0.00000 0.00000 0.02424 0.00000 44 4XZ 0.00000 0.00000 -0.00595 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00595 0.00000 46 8 N 1S 0.01266 0.05035 0.00000 0.00000 -0.13142 47 2S -0.02585 -0.12069 0.00000 0.00000 0.19933 48 2PX 0.00000 0.00000 -0.07187 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.07187 0.00000 50 2PZ 0.39108 0.38012 0.00000 0.00000 0.16040 51 3S -0.05290 -0.22907 0.00000 0.00000 1.77375 52 3PX 0.00000 0.00000 -0.02329 0.00000 -0.00001 53 3PY 0.00000 0.00000 0.00000 -0.02329 0.00000 54 3PZ 0.24650 0.25613 0.00000 0.00000 0.30127 55 4XX 0.00143 -0.00034 -0.00554 0.00000 -0.04115 56 4YY 0.00143 -0.00034 0.00554 0.00000 -0.04114 57 4ZZ -0.00290 0.01055 0.00000 0.00000 -0.02855 58 4XY 0.00000 0.00000 0.00000 0.00640 0.00000 59 4XZ 0.00000 0.00000 -0.01586 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01586 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10588 0.10588 0.18556 0.22058 0.22058 1 1 H 1S 0.00000 -0.00726 0.04534 0.10416 0.00000 2 2S 0.00000 0.02746 0.31418 1.89384 0.00000 3 3PX 0.00000 0.00042 -0.00391 -0.00005 0.00000 4 3PY 0.00215 0.00000 0.00000 0.00000 0.01725 5 3PZ 0.00000 0.00358 0.01321 -0.00017 0.00000 6 2 H 1S 0.00629 0.00363 0.04534 -0.05208 -0.09021 7 2S -0.02377 -0.01373 0.31416 -0.94707 -1.64020 8 3PX -0.00075 0.00172 0.00195 0.01293 -0.00749 9 3PY 0.00085 -0.00075 0.00338 -0.00749 0.00428 10 3PZ -0.00310 -0.00179 0.01321 0.00009 0.00015 11 3 H 1S -0.00629 0.00363 0.04534 -0.05208 0.09021 12 2S 0.02377 -0.01373 0.31416 -0.94707 1.64020 13 3PX 0.00075 0.00172 0.00195 0.01293 0.00749 14 3PY 0.00085 0.00075 -0.00338 0.00749 0.00428 15 3PZ 0.00310 -0.00179 0.01321 0.00009 -0.00015 16 4 H 1S 0.00000 0.13870 -0.04229 -0.05435 0.00000 17 2S 0.00000 1.57238 -0.43336 -0.10344 0.00000 18 3PX 0.00000 0.00462 -0.00205 -0.00099 0.00000 19 3PY -0.00816 0.00000 0.00000 0.00000 -0.00143 20 3PZ 0.00000 0.00571 0.00400 -0.01846 0.00000 21 5 H 1S 0.12011 -0.06935 -0.04229 0.02718 -0.04707 22 2S 1.36172 -0.78619 -0.43336 0.05172 -0.08958 23 3PX -0.00553 -0.00497 0.00103 -0.00132 -0.00019 24 3PY 0.00142 -0.00553 -0.00178 -0.00019 -0.00110 25 3PZ 0.00495 -0.00286 0.00400 0.00923 -0.01599 26 6 H 1S -0.12011 -0.06935 -0.04229 0.02718 0.04707 27 2S -1.36172 -0.78619 -0.43336 0.05172 0.08958 28 3PX 0.00553 -0.00497 0.00103 -0.00132 0.00019 29 3PY 0.00142 0.00553 0.00178 0.00019 -0.00110 30 3PZ -0.00495 -0.00286 0.00400 0.00923 0.01599 31 7 B 1S 0.00000 0.00000 -0.03307 -0.00001 0.00000 32 2S 0.00000 0.00000 0.02366 0.00001 0.00000 33 2PX 0.00000 -0.03245 0.00001 0.30296 0.00000 34 2PY -0.03245 0.00000 0.00000 0.00000 0.30297 35 2PZ 0.00000 0.00000 0.36114 0.00000 0.00000 36 3S 0.00000 0.00000 0.16941 0.00023 0.00000 37 3PX 0.00000 0.14065 0.00001 1.89294 0.00000 38 3PY 0.14064 0.00000 0.00000 0.00000 1.89294 39 3PZ 0.00000 0.00000 1.36177 -0.00001 0.00000 40 4XX 0.00000 0.00413 0.01401 0.01681 0.00000 41 4YY 0.00000 -0.00413 0.01401 -0.01681 0.00000 42 4ZZ 0.00000 0.00000 -0.00821 0.00000 0.00000 43 4XY -0.00477 0.00000 0.00000 0.00000 -0.01941 44 4XZ 0.00000 -0.00617 0.00000 0.01423 0.00000 45 4YZ -0.00617 0.00000 0.00000 0.00000 0.01423 46 8 N 1S 0.00000 0.00000 0.02411 0.00000 0.00000 47 2S 0.00000 0.00000 -0.04943 0.00000 0.00000 48 2PX 0.00000 -0.41465 0.00000 -0.00559 0.00000 49 2PY -0.41465 0.00000 0.00000 0.00000 -0.00559 50 2PZ 0.00000 0.00000 0.33385 0.00000 0.00000 51 3S 0.00000 0.00000 -0.17804 -0.00004 0.00000 52 3PX 0.00000 -0.99898 0.00000 -0.19346 0.00000 53 3PY -0.99898 0.00000 0.00000 0.00000 -0.19346 54 3PZ 0.00000 0.00000 0.80191 0.00003 0.00000 55 4XX 0.00000 0.01255 -0.00653 -0.00179 0.00000 56 4YY 0.00000 -0.01255 -0.00653 0.00179 0.00000 57 4ZZ 0.00000 0.00000 0.03137 0.00000 0.00000 58 4XY -0.01449 0.00000 0.00000 0.00000 0.00207 59 4XZ 0.00000 0.00069 0.00000 -0.03553 0.00000 60 4YZ 0.00069 0.00000 0.00000 0.00000 -0.03553 16 17 18 19 20 V V V V V Eigenvalues -- 0.24944 0.45501 0.45501 0.47854 0.65285 1 1 H 1S 0.00241 0.25200 0.00000 0.08524 0.12673 2 2S -1.37583 0.09249 0.00000 -0.07374 -0.64794 3 3PX 0.00431 0.03812 0.00000 0.01104 -0.01326 4 3PY 0.00000 0.00000 0.00345 0.00000 0.00000 5 3PZ -0.00060 0.01106 0.00000 -0.00750 -0.04432 6 2 H 1S 0.00242 -0.12601 -0.21824 0.08521 -0.06333 7 2S -1.37565 -0.04623 -0.08010 -0.07376 0.32407 8 3PX -0.00215 0.01212 0.01501 -0.00552 -0.01764 9 3PY -0.00373 0.01501 0.02946 -0.00955 0.00253 10 3PZ -0.00060 -0.00553 -0.00958 -0.00750 0.02216 11 3 H 1S 0.00242 -0.12601 0.21824 0.08521 -0.06333 12 2S -1.37565 -0.04623 0.08010 -0.07376 0.32407 13 3PX -0.00215 0.01212 -0.01501 -0.00552 -0.01764 14 3PY 0.00373 -0.01501 0.02946 0.00955 -0.00253 15 3PZ -0.00060 -0.00553 0.00958 -0.00750 0.02216 16 4 H 1S -0.00705 -0.14165 0.00000 0.11953 -0.70968 17 2S -0.04258 -0.10784 0.00000 -0.16120 0.23683 18 3PX 0.00586 -0.00962 0.00000 0.01537 0.00993 19 3PY 0.00000 0.00000 0.01613 0.00000 0.00000 20 3PZ 0.00773 -0.02903 0.00000 -0.03038 0.00552 21 5 H 1S -0.00705 0.07081 -0.12267 0.11955 0.35481 22 2S -0.04259 0.05394 -0.09340 -0.16119 -0.11842 23 3PX -0.00293 0.00970 0.01115 -0.00769 0.05175 24 3PY 0.00508 0.01115 -0.00318 0.01332 0.02415 25 3PZ 0.00773 0.01452 -0.02514 -0.03038 -0.00275 26 6 H 1S -0.00705 0.07081 0.12267 0.11955 0.35481 27 2S -0.04259 0.05394 0.09340 -0.16119 -0.11842 28 3PX -0.00293 0.00970 -0.01115 -0.00769 0.05175 29 3PY -0.00508 -0.01115 -0.00318 -0.01332 -0.02415 30 3PZ 0.00773 0.01452 0.02514 -0.03038 -0.00275 31 7 B 1S -0.19487 0.00000 0.00000 0.00079 0.00001 32 2S 0.29657 0.00001 0.00000 -0.21386 0.00011 33 2PX -0.00003 -0.99413 0.00000 -0.00007 0.20834 34 2PY 0.00000 0.00000 -0.99413 0.00000 0.00000 35 2PZ 0.02180 0.00008 0.00000 -1.11203 0.00000 36 3S 3.13549 -0.00004 0.00000 0.43003 -0.00024 37 3PX -0.00011 1.36125 0.00000 0.00010 -1.04314 38 3PY 0.00000 0.00000 1.36125 0.00000 0.00000 39 3PZ 0.04536 -0.00009 0.00000 1.28600 0.00005 40 4XX 0.03479 0.03363 0.00000 -0.00077 -0.01901 41 4YY 0.03479 -0.03362 0.00000 -0.00077 0.01902 42 4ZZ 0.03508 0.00000 0.00000 -0.02942 0.00002 43 4XY 0.00000 0.00000 -0.03883 0.00000 0.00000 44 4XZ 0.00000 0.01366 0.00000 0.00000 0.13392 45 4YZ 0.00000 0.00000 0.01365 0.00000 0.00000 46 8 N 1S 0.04562 0.00000 0.00000 -0.00820 0.00000 47 2S -0.07650 -0.00001 0.00000 0.15547 0.00003 48 2PX 0.00000 0.05611 0.00000 0.00000 -0.38446 49 2PY 0.00000 0.00000 0.05612 0.00000 0.00000 50 2PZ 0.09045 0.00001 0.00000 -0.05164 -0.00008 51 3S -0.59475 0.00003 0.00000 -0.50798 -0.00001 52 3PX 0.00001 -0.06518 0.00000 0.00000 1.17223 53 3PY 0.00000 0.00000 -0.06518 0.00000 0.00000 54 3PZ 0.54144 0.00000 0.00000 -0.09052 0.00012 55 4XX 0.00355 -0.03141 0.00000 0.07583 -0.13638 56 4YY 0.00355 0.03140 0.00000 0.07583 0.13638 57 4ZZ 0.04107 0.00001 0.00000 -0.10733 0.00001 58 4XY 0.00000 0.00000 0.03627 0.00000 0.00000 59 4XZ 0.00000 -0.02230 0.00000 0.00000 -0.08018 60 4YZ 0.00000 0.00000 -0.02230 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.65286 0.66866 0.78883 0.80144 0.80144 1 1 H 1S 0.00000 -0.21653 -0.25836 0.00000 -0.10526 2 2S 0.00000 -0.58708 -0.27810 0.00000 0.03309 3 3PX 0.00000 0.00455 0.01527 0.00000 -0.00224 4 3PY -0.01910 0.00000 0.00000 0.00325 0.00000 5 3PZ 0.00000 0.01377 -0.00520 0.00000 0.02876 6 2 H 1S -0.10973 -0.21656 -0.25837 -0.09115 0.05261 7 2S 0.56118 -0.58695 -0.27809 0.02867 -0.01656 8 3PX 0.00253 -0.00228 -0.00763 -0.00044 -0.00300 9 3PY -0.01472 -0.00394 -0.01322 0.00249 0.00044 10 3PZ 0.03838 0.01378 -0.00520 0.02490 -0.01438 11 3 H 1S 0.10973 -0.21656 -0.25837 0.09115 0.05261 12 2S -0.56118 -0.58695 -0.27809 -0.02867 -0.01656 13 3PX -0.00253 -0.00228 -0.00763 0.00044 -0.00300 14 3PY -0.01472 0.00394 0.01322 0.00249 -0.00044 15 3PZ -0.03838 0.01378 -0.00520 -0.02490 -0.01438 16 4 H 1S 0.00000 0.18904 -0.54915 0.00000 -0.48200 17 2S 0.00000 0.04852 0.26580 0.00000 1.64306 18 3PX 0.00000 -0.00338 -0.07787 0.00000 -0.14388 19 3PY 0.06569 0.00000 0.00000 -0.03407 0.00000 20 3PZ 0.00000 -0.03254 -0.00979 0.00000 -0.06625 21 5 H 1S -0.61459 0.18916 -0.54920 0.41739 0.24095 22 2S 0.20512 0.04847 0.26594 -1.42292 -0.82152 23 3PX 0.02415 0.00170 0.03894 -0.07705 -0.01041 24 3PY 0.02386 -0.00293 -0.06745 0.09939 0.07705 25 3PZ 0.00477 -0.03254 -0.00980 0.05738 0.03313 26 6 H 1S 0.61459 0.18916 -0.54920 -0.41739 0.24095 27 2S -0.20512 0.04847 0.26594 1.42292 -0.82152 28 3PX -0.02415 0.00170 0.03894 0.07705 -0.01041 29 3PY 0.02386 0.00293 0.06745 0.09939 -0.07705 30 3PZ -0.00477 -0.03254 -0.00980 -0.05738 0.03313 31 7 B 1S 0.00000 -0.10323 -0.05780 0.00000 0.00000 32 2S 0.00000 -1.00555 -0.75725 0.00000 -0.00004 33 2PX 0.00000 0.00003 -0.00001 0.00000 0.09659 34 2PY 0.20834 0.00000 0.00000 -0.09659 0.00000 35 2PZ 0.00000 0.05228 -0.26075 0.00000 -0.00002 36 3S 0.00000 2.33405 2.21993 0.00000 0.00011 37 3PX 0.00000 -0.00013 0.00001 0.00000 -0.06912 38 3PY -1.04313 0.00000 0.00000 0.06912 0.00000 39 3PZ 0.00000 -0.47010 0.59662 0.00000 0.00004 40 4XX 0.00000 -0.03211 -0.09017 0.00000 -0.02476 41 4YY 0.00000 -0.03211 -0.09017 0.00000 0.02475 42 4ZZ 0.00000 -0.19781 0.13260 0.00000 0.00001 43 4XY 0.02196 0.00000 0.00000 -0.02858 0.00000 44 4XZ 0.00000 0.00002 0.00000 0.00000 0.00248 45 4YZ 0.13392 0.00000 0.00000 -0.00248 0.00000 46 8 N 1S 0.00000 0.02548 -0.04286 0.00000 0.00000 47 2S 0.00000 -0.15073 0.56130 0.00000 0.00001 48 2PX 0.00000 -0.00004 -0.00004 0.00000 0.85568 49 2PY -0.38444 0.00000 0.00000 -0.85568 0.00000 50 2PZ 0.00000 0.70021 0.03016 0.00000 -0.00001 51 3S 0.00000 -0.23023 -1.26161 0.00000 -0.00003 52 3PX 0.00000 0.00012 0.00008 0.00000 -1.54169 53 3PY 1.17221 0.00000 0.00000 1.54171 0.00000 54 3PZ 0.00000 -0.97353 0.61461 0.00000 0.00005 55 4XX 0.00000 0.01025 -0.02237 0.00000 -0.15402 56 4YY 0.00000 0.01028 -0.02239 0.00000 0.15401 57 4ZZ 0.00000 -0.09743 0.14378 0.00000 0.00001 58 4XY 0.15748 0.00000 0.00000 -0.17784 0.00000 59 4XZ 0.00000 -0.00001 0.00001 0.00000 -0.12932 60 4YZ -0.08018 0.00000 0.00000 0.12932 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.88744 0.95649 0.95650 0.99918 1.18499 1 1 H 1S -0.19537 -0.81993 0.00000 0.57090 -0.07707 2 2S -0.67188 1.77188 0.00000 -1.61077 0.08865 3 3PX -0.00039 0.06757 0.00000 -0.05655 0.04119 4 3PY 0.00000 0.00000 0.04732 0.00000 0.00000 5 3PZ -0.00310 0.01226 0.00000 0.00291 -0.10640 6 2 H 1S -0.19537 0.40998 -0.71009 0.57088 0.03854 7 2S -0.67186 -0.88599 1.53452 -1.61072 -0.04432 8 3PX 0.00020 -0.01859 -0.04975 0.02827 -0.06255 9 3PY 0.00034 0.04975 -0.03885 0.04897 0.05990 10 3PZ -0.00310 -0.00613 0.01062 0.00291 0.05320 11 3 H 1S -0.19537 0.40998 0.71009 0.57088 0.03854 12 2S -0.67186 -0.88599 -1.53452 -1.61072 -0.04432 13 3PX 0.00020 -0.01859 0.04975 0.02827 -0.06255 14 3PY -0.00034 -0.04975 -0.03885 -0.04897 -0.05990 15 3PZ -0.00310 -0.00613 -0.01062 0.00291 0.05320 16 4 H 1S 0.13068 -0.09213 0.00000 -0.11579 0.09365 17 2S -1.08057 -0.31732 0.00000 0.07495 0.12423 18 3PX 0.06840 0.02124 0.00000 -0.01541 0.03686 19 3PY 0.00000 0.00000 -0.04116 0.00000 0.00000 20 3PZ 0.01334 -0.00421 0.00000 -0.02322 -0.12910 21 5 H 1S 0.13067 0.04607 0.07979 -0.11579 -0.04683 22 2S -1.08055 0.15865 0.27480 0.07493 -0.06211 23 3PX -0.03420 0.03618 -0.00862 0.00770 -0.13322 24 3PY 0.05923 0.00862 -0.02622 -0.01334 -0.09820 25 3PZ 0.01334 0.00210 0.00365 -0.02323 0.06455 26 6 H 1S 0.13067 0.04607 -0.07979 -0.11579 -0.04683 27 2S -1.08055 0.15865 -0.27480 0.07493 -0.06211 28 3PX -0.03420 0.03618 0.00862 0.00770 -0.13322 29 3PY -0.05923 -0.00862 -0.02622 0.01334 0.09820 30 3PZ 0.01334 0.00210 -0.00365 -0.02323 0.06455 31 7 B 1S -0.08729 0.00000 0.00000 0.02232 0.00000 32 2S -1.38942 -0.00005 0.00000 -1.68279 0.00001 33 2PX 0.00000 -0.59844 0.00000 0.00001 -0.07468 34 2PY 0.00000 0.00000 0.59844 0.00000 0.00000 35 2PZ -0.03166 0.00001 0.00000 0.29418 0.00000 36 3S 4.21456 0.00013 0.00000 4.48773 -0.00001 37 3PX -0.00001 1.33418 0.00000 -0.00003 0.10792 38 3PY 0.00000 0.00000 -1.33418 0.00000 0.00000 39 3PZ 0.85763 0.00000 0.00000 -0.31617 0.00000 40 4XX -0.06591 -0.33017 0.00000 0.13192 -0.23493 41 4YY -0.06591 0.33018 0.00000 0.13191 0.23493 42 4ZZ 0.08339 0.00000 0.00000 -0.17500 0.00000 43 4XY 0.00000 0.00000 -0.38125 0.00000 0.00000 44 4XZ 0.00000 -0.16730 0.00000 0.00000 0.57199 45 4YZ 0.00000 0.00000 0.16730 0.00000 0.00000 46 8 N 1S 0.01411 0.00000 0.00000 -0.01124 0.00000 47 2S -0.74007 0.00001 0.00000 0.30393 0.00000 48 2PX -0.00001 -0.14377 0.00000 0.00000 0.07839 49 2PY 0.00000 0.00000 0.14376 0.00000 0.00000 50 2PZ -0.63359 0.00000 0.00000 -0.10323 0.00000 51 3S 1.37549 -0.00003 0.00000 -0.90182 -0.00001 52 3PX 0.00001 0.38990 0.00000 -0.00001 -0.31054 53 3PY 0.00000 0.00000 -0.38989 0.00000 0.00000 54 3PZ 1.96949 0.00002 0.00000 0.38014 0.00000 55 4XX -0.04594 -0.04924 0.00000 0.03857 0.22193 56 4YY -0.04594 0.04924 0.00000 0.03857 -0.22193 57 4ZZ -0.11955 0.00000 0.00000 -0.00977 0.00000 58 4XY 0.00000 0.00000 -0.05686 0.00000 0.00000 59 4XZ 0.00000 0.07089 0.00000 0.00000 -0.37146 60 4YZ 0.00000 0.00000 -0.07089 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 1.18499 1.44143 1.54894 1.54894 1.66052 1 1 H 1S 0.00000 0.21666 0.00000 -0.14677 0.27566 2 2S 0.00000 0.41856 0.00000 -0.24250 -0.42669 3 3PX 0.00000 -0.01112 0.00000 -0.03466 -0.04766 4 3PY -0.09714 0.00000 0.04129 0.00000 0.00000 5 3PZ 0.00000 -0.02647 0.00000 0.22226 -0.08083 6 2 H 1S 0.06675 0.21666 0.12711 0.07339 0.27567 7 2S -0.07677 0.41855 0.21001 0.12125 -0.42669 8 3PX 0.05990 0.00556 -0.03289 0.02230 0.02383 9 3PY 0.00661 0.00963 -0.01567 -0.03289 0.04127 10 3PZ 0.09214 -0.02646 -0.19248 -0.11113 -0.08083 11 3 H 1S -0.06675 0.21666 -0.12711 0.07339 0.27567 12 2S 0.07677 0.41855 -0.21001 0.12125 -0.42669 13 3PX -0.05990 0.00556 0.03289 0.02230 0.02383 14 3PY 0.00661 -0.00963 -0.01567 0.03289 -0.04127 15 3PZ -0.09214 -0.02646 0.19248 -0.11113 -0.08083 16 4 H 1S 0.00000 -0.51982 0.00000 -0.18261 0.28424 17 2S 0.00000 -0.26062 0.00000 -0.14753 0.02307 18 3PX 0.00000 -0.01747 0.00000 0.13173 0.03276 19 3PY -0.18991 0.00000 -0.09438 0.00000 0.00000 20 3PZ 0.00000 -0.01919 0.00000 -0.31090 0.06954 21 5 H 1S 0.08111 -0.51982 -0.15814 0.09130 0.28424 22 2S 0.10758 -0.26061 -0.12777 0.07376 0.02307 23 3PX -0.09820 0.00874 -0.09791 -0.03785 -0.01638 24 3PY -0.01984 -0.01513 0.07520 -0.09791 0.02837 25 3PZ -0.11181 -0.01919 -0.26925 0.15545 0.06954 26 6 H 1S -0.08111 -0.51982 0.15814 0.09130 0.28424 27 2S -0.10758 -0.26061 0.12777 0.07376 0.02307 28 3PX 0.09820 0.00874 0.09791 -0.03785 -0.01638 29 3PY -0.01984 0.01513 0.07520 0.09791 -0.02837 30 3PZ 0.11181 -0.01919 0.26925 0.15545 0.06954 31 7 B 1S 0.00000 0.08799 0.00000 0.00000 0.00345 32 2S 0.00000 0.46539 0.00000 -0.00001 -0.76223 33 2PX 0.00000 0.00000 0.00000 -0.01234 0.00000 34 2PY -0.07468 0.00000 -0.01234 0.00000 0.00000 35 2PZ 0.00000 -0.39784 0.00000 0.00000 -0.07815 36 3S 0.00000 -2.98877 0.00000 0.00000 1.62439 37 3PX 0.00000 0.00001 0.00000 -0.58534 0.00000 38 3PY 0.10792 0.00000 -0.58534 0.00000 0.00000 39 3PZ 0.00000 -0.78092 0.00000 0.00000 0.58277 40 4XX 0.00000 -0.02046 0.00000 0.25862 -0.34306 41 4YY 0.00000 -0.02046 0.00000 -0.25863 -0.34307 42 4ZZ 0.00000 -0.02486 0.00000 0.00000 0.87995 43 4XY 0.27128 0.00000 -0.29864 0.00000 0.00000 44 4XZ 0.00000 0.00001 0.00000 -0.47645 0.00000 45 4YZ 0.57199 0.00000 -0.47645 0.00000 0.00000 46 8 N 1S 0.00000 -0.12493 0.00000 0.00000 0.08467 47 2S 0.00000 -1.67430 0.00000 -0.00001 0.20875 48 2PX 0.00000 -0.00001 0.00000 -0.13438 0.00000 49 2PY 0.07838 0.00000 -0.13438 0.00000 0.00000 50 2PZ 0.00000 0.33121 0.00000 0.00000 0.26054 51 3S 0.00000 4.72929 0.00000 0.00002 -1.57071 52 3PX 0.00000 0.00001 0.00000 0.66197 0.00000 53 3PY -0.31054 0.00000 0.66197 0.00000 0.00000 54 3PZ 0.00000 -0.89624 0.00000 0.00000 -0.02156 55 4XX 0.00000 -0.25754 0.00000 0.21489 -0.07729 56 4YY 0.00000 -0.25754 0.00000 -0.21489 -0.07729 57 4ZZ 0.00000 -0.27520 0.00000 0.00000 0.48664 58 4XY -0.25626 0.00000 -0.24813 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.42364 0.00000 60 4YZ -0.37146 0.00000 -0.42364 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 1.76030 1.76030 2.00531 2.08652 2.18128 1 1 H 1S 0.00000 0.74177 0.00000 0.00000 0.00000 2 2S 0.00000 -0.16548 0.00000 0.00000 0.00000 3 3PX 0.00000 -0.20546 0.00000 0.00000 0.00000 4 3PY -0.20833 0.00000 0.00130 0.57816 -0.05535 5 3PZ 0.00000 0.05216 0.00000 0.00000 0.00000 6 2 H 1S -0.64239 -0.37088 0.00000 0.00000 0.02538 7 2S 0.14331 0.08274 0.00000 0.00000 0.10480 8 3PX 0.00124 -0.20761 0.00113 0.50070 0.01386 9 3PY -0.20618 0.00124 -0.00065 -0.28908 -0.03134 10 3PZ -0.04518 -0.02608 0.00000 0.00000 0.08029 11 3 H 1S 0.64239 -0.37088 0.00000 0.00000 -0.02538 12 2S -0.14331 0.08274 0.00000 0.00000 -0.10480 13 3PX -0.00124 -0.20761 -0.00113 -0.50070 -0.01386 14 3PY -0.20618 -0.00124 -0.00065 -0.28908 -0.03134 15 3PZ 0.04518 -0.02608 0.00000 0.00000 -0.08029 16 4 H 1S 0.00000 0.05816 0.00000 0.00000 0.00000 17 2S 0.00000 -0.02619 0.00000 0.00000 0.00000 18 3PX 0.00000 0.01975 0.00000 0.00000 0.00000 19 3PY -0.02876 0.00000 0.58646 -0.00133 -0.22252 20 3PZ 0.00000 -0.08283 0.00000 0.00000 0.00000 21 5 H 1S 0.05036 -0.02908 0.00000 0.00000 -0.61624 22 2S -0.02268 0.01309 0.00000 0.00000 0.05577 23 3PX -0.02100 -0.01663 -0.50789 0.00115 0.07564 24 3PY 0.00762 -0.02100 -0.29323 0.00066 -0.35354 25 3PZ -0.07173 0.04142 0.00000 0.00000 0.02463 26 6 H 1S -0.05036 -0.02908 0.00000 0.00000 0.61624 27 2S 0.02268 0.01309 0.00000 0.00000 -0.05577 28 3PX 0.02100 -0.01663 0.50789 -0.00115 -0.07564 29 3PY 0.00762 0.02100 -0.29323 0.00066 -0.35354 30 3PZ 0.07173 0.04142 0.00000 0.00000 -0.02463 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 33 2PX 0.00000 0.12880 0.00000 0.00000 0.00000 34 2PY 0.12880 0.00000 0.00000 0.00000 -0.03438 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.39576 0.00000 0.00000 0.00000 38 3PY 0.39575 0.00000 0.00000 0.00000 -0.28455 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.64137 0.00000 0.00000 0.00000 41 4YY 0.00000 0.64137 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.74059 0.00000 0.00000 0.00000 -0.08515 44 4XZ 0.00000 -0.40559 0.00000 0.00000 0.00000 45 4YZ -0.40559 0.00000 0.00000 0.00000 -0.15749 46 8 N 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 0.00000 0.01770 0.00000 0.00000 0.00000 49 2PY 0.01770 0.00000 0.00000 0.00000 -0.24229 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 -0.12601 0.00000 0.00000 0.00000 53 3PY -0.12601 0.00000 0.00000 0.00000 0.86398 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.02484 0.00000 0.00000 0.00000 56 4YY 0.00000 0.02483 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.02867 0.00000 0.00000 0.00000 -0.61788 59 4XZ 0.00000 -0.01337 0.00000 0.00000 0.00000 60 4YZ -0.01336 0.00000 0.00000 0.00000 0.38268 41 42 43 44 45 V V V V V Eigenvalues -- 2.18128 2.27034 2.27034 2.29425 2.44306 1 1 H 1S -0.02930 -0.09130 0.00000 0.06988 0.09059 2 2S -0.12101 0.29361 0.00000 -0.32771 -0.32615 3 3PX -0.02333 -0.10888 0.00000 -0.03445 0.02983 4 3PY 0.00000 0.00000 -0.11944 0.00000 0.00000 5 3PZ -0.09271 0.52516 0.00000 -0.16066 -0.44489 6 2 H 1S 0.01465 0.04565 0.07907 0.06987 -0.04529 7 2S 0.06050 -0.14682 -0.25428 -0.32769 0.16307 8 3PX -0.04734 -0.11680 0.00457 0.01723 0.35137 9 3PY 0.01386 0.00457 -0.11152 0.02984 -0.18562 10 3PZ 0.04635 -0.26259 -0.45480 -0.16063 0.22249 11 3 H 1S 0.01465 0.04565 -0.07907 0.06987 -0.04529 12 2S 0.06050 -0.14682 0.25428 -0.32769 0.16307 13 3PX -0.04734 -0.11680 -0.00457 0.01723 0.35137 14 3PY -0.01386 -0.00457 -0.11152 -0.02984 0.18562 15 3PZ 0.04635 -0.26259 0.45480 -0.16063 0.22249 16 4 H 1S -0.71157 0.06575 0.00000 -0.07930 -0.04136 17 2S 0.06439 -0.24527 0.00000 -0.14076 -0.23151 18 3PX -0.39721 -0.20665 0.00000 -0.03113 -0.01399 19 3PY 0.00000 0.00000 -0.27064 0.00000 0.00000 20 3PZ 0.02845 0.54166 0.00000 -0.28307 0.31894 21 5 H 1S 0.35578 -0.03288 0.05694 -0.07930 0.02068 22 2S -0.03220 0.12263 -0.21241 -0.14077 0.11576 23 3PX -0.26620 -0.25464 -0.02771 0.01558 -0.29782 24 3PY 0.07564 -0.02771 -0.22265 -0.02697 -0.16387 25 3PZ -0.01422 -0.27085 0.46910 -0.28305 -0.15947 26 6 H 1S 0.35578 -0.03288 -0.05694 -0.07930 0.02068 27 2S -0.03220 0.12263 0.21241 -0.14077 0.11576 28 3PX -0.26620 -0.25464 0.02771 0.01558 -0.29782 29 3PY -0.07564 0.02771 -0.22265 0.02697 0.16387 30 3PZ -0.01422 -0.27085 -0.46910 -0.28305 -0.15947 31 7 B 1S 0.00000 0.00000 0.00000 -0.09094 0.00000 32 2S 0.00000 0.00001 0.00000 0.25039 0.00001 33 2PX -0.03438 -0.08801 0.00000 0.00000 -0.14082 34 2PY 0.00000 0.00000 -0.08801 0.00000 0.00000 35 2PZ 0.00000 0.00002 0.00000 0.64626 -0.00001 36 3S 0.00000 0.00005 0.00000 2.00745 -0.00002 37 3PX -0.28454 0.29759 0.00000 -0.00001 -0.44376 38 3PY 0.00000 0.00000 0.29759 0.00000 0.00000 39 3PZ 0.00000 0.00002 0.00000 0.80073 -0.00003 40 4XX 0.07374 -0.00078 0.00000 -0.42760 -0.14031 41 4YY -0.07374 0.00076 0.00000 -0.42760 0.14029 42 4ZZ 0.00001 0.00002 0.00000 0.67614 0.00002 43 4XY 0.00000 0.00000 0.00089 0.00000 0.00000 44 4XZ -0.15749 0.15448 0.00000 -0.00001 -0.45245 45 4YZ 0.00000 0.00000 0.15448 0.00000 0.00000 46 8 N 1S 0.00000 0.00000 0.00000 0.06436 0.00000 47 2S 0.00000 0.00000 0.00000 0.27954 -0.00001 48 2PX -0.24230 -0.04812 0.00000 0.00000 0.04743 49 2PY 0.00000 0.00000 -0.04812 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.09338 0.00000 51 3S 0.00000 -0.00004 0.00000 -1.52916 0.00003 52 3PX 0.86398 0.32106 0.00000 -0.00001 0.57661 53 3PY 0.00000 0.00000 0.32107 0.00000 0.00000 54 3PZ 0.00001 0.00005 0.00000 1.59770 -0.00001 55 4XX 0.53510 -0.08470 0.00000 0.43249 -0.11852 56 4YY -0.53510 0.08473 0.00000 0.43249 0.11853 57 4ZZ -0.00001 -0.00002 0.00000 -0.74632 -0.00001 58 4XY 0.00000 0.00000 0.09782 0.00000 0.00000 59 4XZ 0.38267 -0.34038 0.00000 0.00001 -0.34117 60 4YZ 0.00000 0.00000 -0.34038 0.00000 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 2.44306 2.44750 2.69110 2.69110 2.72486 1 1 H 1S 0.00000 0.06249 0.00000 0.07668 -0.02202 2 2S 0.00000 -0.03274 0.00000 -0.38021 0.03571 3 3PX 0.00000 -0.19302 0.00000 -0.22925 0.03676 4 3PY 0.45854 0.00000 0.71286 0.00000 0.00000 5 3PZ 0.00000 0.56979 0.00000 0.33149 0.07844 6 2 H 1S -0.07846 0.06249 -0.06640 -0.03834 -0.02203 7 2S 0.28246 -0.03277 0.32927 0.19010 0.03571 8 3PX -0.18563 0.09649 -0.40795 0.47733 -0.01838 9 3PY 0.13701 0.16717 0.00627 -0.40795 -0.03183 10 3PZ 0.38532 0.56975 -0.28708 -0.16575 0.07843 11 3 H 1S 0.07846 0.06249 0.06640 -0.03834 -0.02203 12 2S -0.28246 -0.03277 -0.32927 0.19010 0.03571 13 3PX 0.18563 0.09649 0.40795 0.47733 -0.01838 14 3PY 0.13701 -0.16717 0.00627 0.40795 0.03183 15 3PZ -0.38532 0.56975 0.28708 -0.16575 0.07843 16 4 H 1S 0.00000 -0.05079 0.00000 -0.00184 -0.00277 17 2S 0.00000 0.04816 0.00000 0.24764 -0.18847 18 3PX 0.00000 -0.02208 0.00000 -0.12520 0.27186 19 3PY -0.39243 0.00000 0.22360 0.00000 0.00000 20 3PZ 0.00000 0.01145 0.00000 -0.14052 -0.58602 21 5 H 1S -0.03582 -0.05079 -0.00159 0.00092 -0.00277 22 2S -0.20050 0.04814 0.21446 -0.12382 -0.18848 23 3PX -0.16387 0.01105 0.15103 0.13640 -0.13593 24 3PY -0.10860 -0.01911 -0.03800 0.15103 0.23544 25 3PZ 0.27621 0.01147 -0.12170 0.07027 -0.58602 26 6 H 1S 0.03582 -0.05079 0.00159 0.00092 -0.00277 27 2S 0.20050 0.04814 -0.21446 -0.12382 -0.18848 28 3PX 0.16387 0.01105 -0.15103 0.13640 -0.13593 29 3PY -0.10860 0.01911 -0.03800 -0.15103 -0.23544 30 3PZ -0.27621 0.01147 0.12170 0.07027 -0.58602 31 7 B 1S 0.00000 0.00137 0.00000 0.00000 -0.01067 32 2S 0.00000 0.23624 0.00000 0.00000 0.23085 33 2PX 0.00000 0.00001 0.00000 -0.10008 0.00000 34 2PY -0.14082 0.00000 -0.10008 0.00000 0.00000 35 2PZ 0.00000 -0.06398 0.00000 0.00000 0.00396 36 3S 0.00000 -0.31537 0.00000 0.00000 0.18572 37 3PX 0.00000 0.00002 0.00000 -0.37527 0.00000 38 3PY -0.44376 0.00000 -0.37527 0.00000 0.00000 39 3PZ 0.00000 -0.42481 0.00000 0.00000 0.07163 40 4XX 0.00000 -0.20746 0.00000 -0.38748 -0.07643 41 4YY 0.00000 -0.20748 0.00000 0.38747 -0.07643 42 4ZZ 0.00000 0.38757 0.00000 0.00000 -0.21702 43 4XY 0.16200 0.00000 0.44742 0.00000 0.00000 44 4XZ 0.00000 0.00003 0.00000 0.43718 0.00000 45 4YZ -0.45245 0.00000 0.43718 0.00000 0.00000 46 8 N 1S 0.00000 -0.01404 0.00000 0.00000 -0.02848 47 2S 0.00000 -0.05346 0.00000 0.00000 0.05439 48 2PX 0.00000 0.00000 0.00000 -0.11921 0.00000 49 2PY 0.04743 0.00000 -0.11921 0.00000 0.00000 50 2PZ 0.00000 0.03535 0.00000 0.00000 -0.01459 51 3S 0.00000 0.35785 0.00000 0.00000 0.37269 52 3PX 0.00000 -0.00003 0.00000 -0.21853 0.00000 53 3PY 0.57661 0.00000 -0.21853 0.00000 0.00000 54 3PZ 0.00000 -0.07355 0.00000 0.00000 0.69143 55 4XX 0.00000 0.05657 0.00000 0.13100 -0.38600 56 4YY 0.00000 0.05656 0.00000 -0.13100 -0.38600 57 4ZZ 0.00000 -0.26494 0.00000 0.00000 0.61826 58 4XY 0.13686 0.00000 -0.15126 0.00000 0.00000 59 4XZ 0.00000 0.00002 0.00000 0.04855 0.00000 60 4YZ -0.34117 0.00000 0.04855 0.00000 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 2.90672 2.90672 3.03986 3.16374 3.21858 1 1 H 1S 0.00000 -0.02861 -0.21686 0.07865 0.00000 2 2S 0.00000 0.00005 -0.37796 0.11677 0.00000 3 3PX 0.00000 -0.09857 -0.65856 0.22524 0.00000 4 3PY -0.07888 0.00000 0.00000 0.00000 0.07203 5 3PZ 0.00000 -0.19228 -0.20088 0.03979 0.00000 6 2 H 1S 0.02478 0.01431 -0.21686 0.07865 -0.45686 7 2S -0.00004 -0.00003 -0.37796 0.11677 -0.38747 8 3PX -0.00853 -0.08381 0.32928 -0.11262 0.37715 9 3PY -0.09365 -0.00853 0.57033 -0.19507 0.72528 10 3PZ 0.16652 0.09614 -0.20088 0.03980 -0.15815 11 3 H 1S -0.02478 0.01431 -0.21686 0.07865 0.45686 12 2S 0.00004 -0.00003 -0.37796 0.11677 0.38747 13 3PX 0.00853 -0.08381 0.32928 -0.11262 -0.37715 14 3PY -0.09365 0.00853 -0.57033 0.19507 0.72528 15 3PZ -0.16652 0.09614 -0.20088 0.03980 0.15815 16 4 H 1S 0.00000 -0.01460 -0.11058 -0.38424 0.00000 17 2S 0.00000 0.10384 -0.11684 -0.47572 0.00000 18 3PX 0.00000 -0.05803 0.21033 0.63040 0.00000 19 3PY 0.74321 0.00000 0.00000 0.00000 0.12688 20 3PZ 0.00000 0.43643 0.06992 0.24254 0.00000 21 5 H 1S -0.01264 0.00730 -0.11058 -0.38424 0.40617 22 2S 0.08993 -0.05192 -0.11684 -0.47571 0.27157 23 3PX 0.34695 0.54290 -0.10516 -0.31520 0.29760 24 3PY 0.14228 0.34695 0.18214 0.54595 -0.38859 25 3PZ 0.37796 -0.21822 0.06992 0.24254 -0.12066 26 6 H 1S 0.01264 0.00730 -0.11058 -0.38424 -0.40617 27 2S -0.08993 -0.05192 -0.11684 -0.47571 -0.27157 28 3PX -0.34695 0.54290 -0.10516 -0.31520 -0.29760 29 3PY 0.14228 -0.34695 -0.18214 -0.54595 -0.38859 30 3PZ -0.37796 -0.21822 0.06992 0.24254 0.12066 31 7 B 1S 0.00000 0.00000 -0.10278 0.02783 0.00000 32 2S 0.00000 0.00000 0.85947 -0.44320 0.00000 33 2PX 0.00000 -0.15485 0.00000 0.00000 0.00000 34 2PY -0.15485 0.00000 0.00000 0.00000 0.81737 35 2PZ 0.00000 0.00000 -0.33364 0.24870 0.00000 36 3S 0.00000 0.00001 0.57844 0.08937 0.00000 37 3PX 0.00000 0.11808 0.00000 0.00000 0.00000 38 3PY 0.11808 0.00000 0.00000 0.00000 0.32035 39 3PZ 0.00000 0.00000 -0.15007 0.22950 0.00000 40 4XX 0.00000 0.08262 0.21092 -0.09506 0.00000 41 4YY 0.00000 -0.08262 0.21092 -0.09506 0.00000 42 4ZZ 0.00000 0.00000 -0.61457 0.48013 0.00000 43 4XY -0.09540 0.00000 0.00000 0.00000 0.78473 44 4XZ 0.00000 -0.15091 0.00000 0.00000 0.00000 45 4YZ -0.15091 0.00000 0.00000 0.00000 -0.41058 46 8 N 1S 0.00000 0.00000 -0.08142 -0.18246 0.00000 47 2S 0.00000 0.00000 0.28877 0.76917 0.00000 48 2PX 0.00000 0.07960 0.00000 0.00000 0.00000 49 2PY 0.07960 0.00000 0.00000 0.00000 -0.40365 50 2PZ 0.00000 0.00000 0.05274 0.37279 0.00000 51 3S 0.00000 -0.00001 0.68088 1.61607 0.00000 52 3PX 0.00000 -0.32765 0.00000 0.00000 0.00000 53 3PY -0.32766 0.00000 0.00000 0.00000 -0.52829 54 3PZ 0.00000 0.00000 0.01118 0.65025 0.00000 55 4XX 0.00000 0.63649 -0.13560 -0.01421 0.00000 56 4YY 0.00000 -0.63649 -0.13560 -0.01420 0.00000 57 4ZZ 0.00000 0.00000 -0.10529 -0.90122 0.00000 58 4XY -0.73495 0.00000 0.00000 0.00000 0.33494 59 4XZ 0.00000 -0.57700 0.00000 0.00000 0.00000 60 4YZ -0.57700 0.00000 0.00000 0.00000 -0.44091 56 57 58 59 60 V V V V V Eigenvalues -- 3.21858 3.40178 3.40178 3.63712 4.11343 1 1 H 1S 0.52753 0.00000 0.30187 0.27295 0.01561 2 2S 0.44741 0.00000 0.25176 -0.29924 0.28259 3 3PX 0.94303 0.00000 0.49665 0.25002 -0.01351 4 3PY 0.00000 0.10072 0.00000 0.00000 0.00000 5 3PZ 0.18262 0.00000 0.21189 0.06144 -0.00771 6 2 H 1S -0.26377 -0.26143 -0.15094 0.27295 0.01561 7 2S -0.22371 -0.21803 -0.12588 -0.29924 0.28259 8 3PX 0.28978 0.17144 0.19970 -0.12501 0.00676 9 3PY 0.37716 0.39767 0.17144 -0.21652 0.01170 10 3PZ -0.09131 -0.18351 -0.10595 0.06144 -0.00771 11 3 H 1S -0.26377 0.26143 -0.15094 0.27295 0.01561 12 2S -0.22371 0.21803 -0.12588 -0.29924 0.28259 13 3PX 0.28978 -0.17144 0.19970 -0.12501 0.00676 14 3PY -0.37716 0.39767 -0.17144 0.21652 -0.01170 15 3PZ -0.09131 0.18351 -0.10595 0.06144 -0.00771 16 4 H 1S 0.46900 0.00000 -0.95273 0.08004 0.41640 17 2S 0.31358 0.00000 -0.59857 -0.11594 -0.23903 18 3PX -0.56041 0.00000 0.97142 -0.08851 -0.52438 19 3PY 0.00000 -0.03195 0.00000 0.00000 0.00000 20 3PZ -0.13933 0.00000 0.39695 0.05069 -0.16673 21 5 H 1S -0.23450 -0.82508 0.47636 0.08005 0.41640 22 2S -0.15679 -0.51837 0.29928 -0.11594 -0.23903 23 3PX -0.04494 -0.43447 0.21889 0.04426 0.26219 24 3PY 0.29760 0.72058 -0.43447 -0.07666 -0.45413 25 3PZ 0.06966 0.34377 -0.19848 0.05069 -0.16673 26 6 H 1S -0.23450 0.82508 0.47636 0.08005 0.41640 27 2S -0.15679 0.51837 0.29928 -0.11594 -0.23903 28 3PX -0.04494 0.43447 0.21889 0.04426 0.26219 29 3PY -0.29760 0.72058 0.43447 0.07666 0.45413 30 3PZ 0.06966 -0.34377 -0.19848 0.05069 -0.16673 31 7 B 1S 0.00000 0.00000 0.00000 -0.47223 0.09995 32 2S 0.00001 0.00000 -0.00002 3.87398 -0.62744 33 2PX 0.81737 0.00000 0.41618 0.00000 0.00000 34 2PY 0.00000 0.41618 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00312 -0.11827 36 3S 0.00000 0.00000 -0.00001 1.11151 -1.68934 37 3PX 0.32036 0.00000 0.10063 0.00000 0.00000 38 3PY 0.00000 0.10062 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.04338 -0.44247 40 4XX -0.67960 0.00000 -0.43876 -2.28457 0.39169 41 4YY 0.67959 0.00000 0.43878 -2.28457 0.39169 42 4ZZ -0.00001 0.00000 0.00001 -2.04069 0.46013 43 4XY 0.00000 0.50665 0.00000 0.00000 0.00000 44 4XZ -0.41059 0.00000 -0.18755 0.00000 0.00000 45 4YZ 0.00000 -0.18755 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 0.00000 0.00000 -0.09115 -0.46571 47 2S 0.00000 0.00000 0.00000 0.06483 0.63493 48 2PX -0.40364 0.00000 0.71429 0.00000 0.00000 49 2PY 0.00000 0.71429 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.07313 -0.21508 51 3S 0.00000 0.00000 0.00001 0.56315 3.47889 52 3PX -0.52829 0.00000 0.95170 0.00001 0.00000 53 3PY 0.00000 0.95170 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.14922 -0.62126 55 4XX -0.29007 0.00000 0.81018 -0.36797 -1.89615 56 4YY 0.29007 0.00000 -0.81018 -0.36798 -1.89615 57 4ZZ 0.00000 0.00000 0.00000 -0.08616 -1.41079 58 4XY 0.00000 -0.93551 0.00000 0.00000 0.00000 59 4XZ -0.44091 0.00000 0.70622 0.00000 0.00000 60 4YZ 0.00000 0.70622 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.20650 2 2S 0.22936 0.25793 3 3PX 0.00618 0.00646 0.00025 4 3PY 0.00000 0.00000 0.00000 0.00006 5 3PZ 0.00314 0.00344 0.00009 0.00000 0.00007 6 2 H 1S -0.01646 -0.03129 0.00160 0.00258 -0.00093 7 2S -0.03129 -0.04686 0.00111 0.00302 -0.00131 8 3PX -0.00304 -0.00317 -0.00012 -0.00005 -0.00005 9 3PY -0.00009 0.00055 -0.00010 -0.00003 0.00002 10 3PZ -0.00093 -0.00131 0.00001 0.00005 -0.00001 11 3 H 1S -0.01646 -0.03129 0.00160 -0.00258 -0.00093 12 2S -0.03129 -0.04686 0.00111 -0.00302 -0.00131 13 3PX -0.00304 -0.00317 -0.00012 0.00005 -0.00005 14 3PY 0.00009 -0.00055 0.00010 -0.00003 -0.00002 15 3PZ -0.00093 -0.00131 0.00001 -0.00005 -0.00001 16 4 H 1S 0.02517 0.03577 0.00039 0.00000 0.00012 17 2S 0.04203 0.05151 0.00093 0.00000 0.00025 18 3PX -0.00009 -0.00056 0.00000 0.00000 0.00001 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00250 0.00328 0.00002 0.00000 -0.00004 21 5 H 1S -0.01225 -0.01155 -0.00035 -0.00019 -0.00038 22 2S -0.00543 -0.00602 -0.00004 -0.00041 -0.00051 23 3PX 0.00021 0.00050 0.00000 0.00000 0.00000 24 3PY 0.00040 0.00022 0.00001 0.00000 0.00001 25 3PZ 0.00026 0.00074 -0.00003 -0.00003 -0.00009 26 6 H 1S -0.01225 -0.01155 -0.00035 0.00019 -0.00038 27 2S -0.00543 -0.00602 -0.00004 0.00041 -0.00051 28 3PX 0.00021 0.00050 0.00000 0.00000 0.00000 29 3PY -0.00040 -0.00022 -0.00001 0.00000 -0.00001 30 3PZ 0.00026 0.00074 -0.00003 0.00003 -0.00009 31 7 B 1S -0.06004 -0.04276 -0.00298 0.00000 -0.00068 32 2S 0.09404 0.08607 0.00564 0.00000 0.00129 33 2PX -0.20545 -0.24002 -0.00422 0.00000 -0.00376 34 2PY 0.00000 0.00000 0.00000 0.00414 0.00000 35 2PZ -0.04896 -0.05696 -0.00162 0.00000 0.00081 36 3S 0.06897 0.06387 0.00386 0.00000 0.00069 37 3PX -0.08541 -0.09997 -0.00175 0.00000 -0.00155 38 3PY 0.00000 0.00000 0.00000 0.00170 0.00000 39 3PZ -0.01132 -0.01290 -0.00044 0.00000 0.00012 40 4XX 0.01564 0.01797 0.00039 0.00000 0.00016 41 4YY -0.00725 -0.00881 -0.00008 0.00000 -0.00026 42 4ZZ -0.00640 -0.00760 -0.00020 0.00000 0.00012 43 4XY 0.00000 0.00000 0.00000 0.00026 0.00000 44 4XZ 0.00294 0.00351 0.00006 0.00000 0.00005 45 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 46 8 N 1S 0.00816 0.00975 -0.00010 0.00000 -0.00053 47 2S -0.02124 -0.02470 0.00008 0.00000 0.00102 48 2PX 0.01911 0.02660 0.00036 0.00000 0.00012 49 2PY 0.00000 0.00000 0.00000 0.00012 0.00000 50 2PZ 0.02695 0.05310 -0.00100 0.00000 -0.00270 51 3S -0.04547 -0.05226 -0.00080 0.00000 0.00134 52 3PX 0.00245 0.00503 0.00004 0.00000 -0.00007 53 3PY 0.00000 0.00000 0.00000 0.00021 0.00000 54 3PZ 0.02122 0.03799 -0.00049 0.00000 -0.00176 55 4XX 0.00199 0.00258 0.00000 0.00000 0.00002 56 4YY -0.00303 -0.00350 -0.00010 0.00000 -0.00006 57 4ZZ 0.00336 0.00341 0.00015 0.00000 -0.00001 58 4XY 0.00000 0.00000 0.00000 0.00004 0.00000 59 4XZ 0.00784 0.00934 0.00016 0.00000 0.00013 60 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00000 6 7 8 9 10 6 2 H 1S 0.20650 7 2S 0.22936 0.25793 8 3PX -0.00309 -0.00323 0.00011 9 3PY -0.00536 -0.00560 0.00008 0.00020 10 3PZ 0.00314 0.00344 -0.00005 -0.00008 0.00007 11 3 H 1S -0.01646 -0.03129 0.00144 -0.00268 -0.00093 12 2S -0.03129 -0.04686 0.00206 -0.00247 -0.00131 13 3PX 0.00144 0.00206 0.00001 0.00003 0.00004 14 3PY 0.00268 0.00247 -0.00003 -0.00017 0.00003 15 3PZ -0.00093 -0.00131 0.00004 -0.00003 -0.00001 16 4 H 1S -0.01225 -0.01155 0.00001 0.00040 -0.00038 17 2S -0.00543 -0.00602 -0.00034 0.00024 -0.00051 18 3PX 0.00024 -0.00006 -0.00001 0.00000 0.00001 19 3PY -0.00039 -0.00054 0.00000 0.00001 0.00000 20 3PZ 0.00026 0.00074 -0.00001 0.00004 -0.00009 21 5 H 1S -0.01225 -0.01155 0.00034 0.00021 -0.00038 22 2S -0.00543 -0.00602 0.00037 -0.00017 -0.00051 23 3PX -0.00045 -0.00044 0.00000 0.00001 -0.00001 24 3PY 0.00002 -0.00032 0.00000 0.00000 0.00001 25 3PZ 0.00026 0.00074 0.00004 0.00001 -0.00009 26 6 H 1S 0.02517 0.03577 -0.00020 -0.00034 0.00012 27 2S 0.04203 0.05151 -0.00046 -0.00080 0.00025 28 3PX 0.00004 0.00028 0.00000 0.00000 0.00000 29 3PY 0.00007 0.00049 0.00000 0.00000 -0.00001 30 3PZ 0.00250 0.00328 -0.00001 -0.00001 -0.00004 31 7 B 1S -0.06004 -0.04276 0.00149 0.00258 -0.00068 32 2S 0.09404 0.08607 -0.00282 -0.00488 0.00129 33 2PX 0.10272 0.12001 0.00205 -0.00362 0.00188 34 2PY 0.17792 0.20787 -0.00362 -0.00213 0.00326 35 2PZ -0.04896 -0.05696 0.00081 0.00140 0.00081 36 3S 0.06897 0.06387 -0.00193 -0.00334 0.00069 37 3PX 0.04271 0.04999 0.00084 -0.00150 0.00078 38 3PY 0.07397 0.08658 -0.00150 -0.00089 0.00135 39 3PZ -0.01132 -0.01290 0.00022 0.00038 0.00012 40 4XX -0.00153 -0.00212 -0.00019 0.00007 -0.00015 41 4YY 0.00992 0.01127 0.00004 -0.00033 0.00006 42 4ZZ -0.00640 -0.00760 0.00010 0.00017 0.00012 43 4XY 0.01145 0.01339 -0.00023 -0.00014 0.00021 44 4XZ -0.00147 -0.00175 -0.00002 0.00005 -0.00003 45 4YZ -0.00255 -0.00304 0.00005 0.00003 -0.00004 46 8 N 1S 0.00816 0.00975 0.00005 0.00009 -0.00053 47 2S -0.02124 -0.02470 -0.00004 -0.00007 0.00102 48 2PX -0.00955 -0.01330 0.00018 0.00011 -0.00006 49 2PY -0.01655 -0.02303 0.00011 0.00030 -0.00011 50 2PZ 0.02695 0.05310 0.00050 0.00087 -0.00270 51 3S -0.04547 -0.05226 0.00040 0.00069 0.00134 52 3PX -0.00123 -0.00252 0.00016 -0.00007 0.00004 53 3PY -0.00212 -0.00436 -0.00007 0.00008 0.00006 54 3PZ 0.02122 0.03799 0.00024 0.00042 -0.00176 55 4XX -0.00177 -0.00198 0.00001 0.00008 -0.00004 56 4YY 0.00074 0.00106 0.00004 0.00000 0.00000 57 4ZZ 0.00336 0.00341 -0.00007 -0.00013 -0.00001 58 4XY 0.00251 0.00304 -0.00004 -0.00003 0.00004 59 4XZ -0.00392 -0.00467 -0.00006 0.00013 -0.00007 60 4YZ -0.00679 -0.00809 0.00013 0.00009 -0.00012 11 12 13 14 15 11 3 H 1S 0.20650 12 2S 0.22936 0.25793 13 3PX -0.00309 -0.00323 0.00011 14 3PY 0.00536 0.00560 -0.00008 0.00020 15 3PZ 0.00314 0.00344 -0.00005 0.00008 0.00007 16 4 H 1S -0.01225 -0.01155 0.00001 -0.00040 -0.00038 17 2S -0.00543 -0.00602 -0.00034 -0.00024 -0.00051 18 3PX 0.00024 -0.00006 -0.00001 0.00000 0.00001 19 3PY 0.00039 0.00054 0.00000 0.00001 0.00000 20 3PZ 0.00026 0.00074 -0.00001 -0.00004 -0.00009 21 5 H 1S 0.02517 0.03577 -0.00020 0.00034 0.00012 22 2S 0.04203 0.05151 -0.00046 0.00080 0.00025 23 3PX 0.00004 0.00028 0.00000 0.00000 0.00000 24 3PY -0.00007 -0.00049 0.00000 0.00000 0.00001 25 3PZ 0.00250 0.00328 -0.00001 0.00001 -0.00004 26 6 H 1S -0.01225 -0.01155 0.00034 -0.00021 -0.00038 27 2S -0.00543 -0.00602 0.00037 0.00017 -0.00051 28 3PX -0.00045 -0.00044 0.00000 -0.00001 -0.00001 29 3PY -0.00002 0.00032 0.00000 0.00000 -0.00001 30 3PZ 0.00026 0.00074 0.00004 -0.00001 -0.00009 31 7 B 1S -0.06004 -0.04276 0.00149 -0.00258 -0.00068 32 2S 0.09404 0.08607 -0.00282 0.00488 0.00129 33 2PX 0.10272 0.12001 0.00205 0.00362 0.00188 34 2PY -0.17792 -0.20787 0.00362 -0.00213 -0.00326 35 2PZ -0.04896 -0.05696 0.00081 -0.00140 0.00081 36 3S 0.06897 0.06387 -0.00193 0.00334 0.00069 37 3PX 0.04271 0.04999 0.00084 0.00150 0.00078 38 3PY -0.07397 -0.08658 0.00150 -0.00089 -0.00135 39 3PZ -0.01132 -0.01290 0.00022 -0.00038 0.00012 40 4XX -0.00153 -0.00212 -0.00019 -0.00007 -0.00015 41 4YY 0.00992 0.01127 0.00004 0.00033 0.00006 42 4ZZ -0.00640 -0.00760 0.00010 -0.00017 0.00012 43 4XY -0.01145 -0.01339 0.00023 -0.00014 -0.00021 44 4XZ -0.00147 -0.00175 -0.00002 -0.00005 -0.00003 45 4YZ 0.00255 0.00304 -0.00005 0.00003 0.00004 46 8 N 1S 0.00816 0.00975 0.00005 -0.00009 -0.00053 47 2S -0.02124 -0.02470 -0.00004 0.00007 0.00102 48 2PX -0.00955 -0.01330 0.00018 -0.00011 -0.00006 49 2PY 0.01655 0.02303 -0.00011 0.00030 0.00011 50 2PZ 0.02695 0.05310 0.00050 -0.00087 -0.00270 51 3S -0.04547 -0.05226 0.00040 -0.00069 0.00134 52 3PX -0.00123 -0.00252 0.00016 0.00007 0.00004 53 3PY 0.00212 0.00436 0.00007 0.00008 -0.00006 54 3PZ 0.02122 0.03799 0.00024 -0.00042 -0.00176 55 4XX -0.00177 -0.00198 0.00001 -0.00008 -0.00004 56 4YY 0.00074 0.00106 0.00004 0.00000 0.00000 57 4ZZ 0.00336 0.00341 -0.00007 0.00013 -0.00001 58 4XY -0.00251 -0.00304 0.00004 -0.00003 -0.00004 59 4XZ -0.00392 -0.00467 -0.00006 -0.00013 -0.00007 60 4YZ 0.00679 0.00809 -0.00013 0.00009 0.00012 16 17 18 19 20 16 4 H 1S 0.20935 17 2S 0.10665 0.06745 18 3PX -0.01143 -0.00425 0.00095 19 3PY 0.00000 0.00000 0.00000 0.00030 20 3PZ -0.00285 -0.00008 0.00015 0.00000 0.00048 21 5 H 1S -0.02912 -0.03427 -0.00353 0.00598 0.00208 22 2S -0.03427 -0.01879 0.00031 0.00347 0.00248 23 3PX 0.00694 0.00285 -0.00052 0.00023 -0.00010 24 3PY -0.00006 0.00201 0.00049 -0.00010 -0.00008 25 3PZ 0.00208 0.00248 -0.00002 -0.00013 0.00034 26 6 H 1S -0.02912 -0.03427 -0.00353 -0.00598 0.00208 27 2S -0.03427 -0.01879 0.00031 -0.00347 0.00248 28 3PX 0.00694 0.00285 -0.00052 -0.00023 -0.00010 29 3PY 0.00006 -0.00201 -0.00049 -0.00010 0.00008 30 3PZ 0.00208 0.00248 -0.00002 0.00013 0.00034 31 7 B 1S 0.00608 0.00088 -0.00067 0.00000 0.00056 32 2S -0.00794 0.00524 0.00059 0.00000 -0.00112 33 2PX -0.02361 -0.03751 -0.00007 0.00000 -0.00231 34 2PY 0.00000 0.00000 0.00000 -0.00014 0.00000 35 2PZ -0.01761 -0.03263 0.00075 0.00000 -0.00633 36 3S -0.01425 0.00649 0.00180 0.00000 0.00049 37 3PX -0.02181 -0.02246 0.00038 0.00000 -0.00069 38 3PY 0.00000 0.00000 0.00000 -0.00059 0.00000 39 3PZ -0.00837 -0.00719 0.00079 0.00000 -0.00110 40 4XX 0.00327 0.00495 -0.00004 0.00000 0.00055 41 4YY -0.00143 -0.00041 0.00002 0.00000 0.00034 42 4ZZ -0.00024 -0.00425 -0.00018 0.00000 -0.00094 43 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 44 4XZ 0.00479 0.00308 -0.00015 0.00000 -0.00007 45 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 46 8 N 1S -0.05041 0.00129 0.00727 0.00000 0.00344 47 2S 0.10510 -0.00623 -0.01478 0.00000 -0.00734 48 2PX 0.28074 0.16299 -0.00941 0.00000 -0.00615 49 2PY 0.00000 0.00000 0.00000 0.01230 0.00000 50 2PZ 0.10059 0.07384 -0.00939 0.00000 0.01330 51 3S 0.09448 -0.02109 -0.01406 0.00000 -0.01002 52 3PX 0.14179 0.08148 -0.00478 0.00000 -0.00321 53 3PY 0.00000 0.00000 0.00000 0.00624 0.00000 54 3PZ 0.05937 0.04809 -0.00529 0.00000 0.00892 55 4XX 0.00527 0.00446 0.00006 0.00000 -0.00003 56 4YY -0.00982 -0.00477 0.00055 0.00000 0.00025 57 4ZZ -0.00168 0.00092 0.00026 0.00000 0.00024 58 4XY 0.00000 0.00000 0.00000 -0.00037 0.00000 59 4XZ 0.01277 0.00823 -0.00040 0.00000 -0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00053 0.00000 21 22 23 24 25 21 5 H 1S 0.20935 22 2S 0.10665 0.06745 23 3PX 0.00571 0.00212 0.00046 24 3PY -0.00990 -0.00368 -0.00028 0.00079 25 3PZ -0.00285 -0.00008 -0.00008 0.00013 0.00048 26 6 H 1S -0.02912 -0.03427 -0.00341 -0.00604 0.00208 27 2S -0.03427 -0.01879 -0.00316 -0.00146 0.00248 28 3PX -0.00341 -0.00316 0.00011 -0.00013 0.00012 29 3PY 0.00604 0.00146 0.00013 -0.00073 -0.00005 30 3PZ 0.00208 0.00248 0.00012 0.00005 0.00034 31 7 B 1S 0.00608 0.00088 0.00033 -0.00058 0.00056 32 2S -0.00794 0.00524 -0.00029 0.00051 -0.00112 33 2PX 0.01180 0.01875 -0.00012 -0.00003 0.00116 34 2PY -0.02045 -0.03248 -0.00003 -0.00008 -0.00200 35 2PZ -0.01761 -0.03263 -0.00038 0.00065 -0.00633 36 3S -0.01425 0.00649 -0.00090 0.00156 0.00049 37 3PX 0.01091 0.01123 -0.00034 -0.00042 0.00034 38 3PY -0.01889 -0.01945 -0.00042 0.00014 -0.00059 39 3PZ -0.00837 -0.00719 -0.00040 0.00069 -0.00110 40 4XX -0.00026 0.00093 0.00004 0.00003 0.00039 41 4YY 0.00209 0.00361 -0.00003 -0.00005 0.00050 42 4ZZ -0.00024 -0.00425 0.00009 -0.00016 -0.00094 43 4XY -0.00235 -0.00268 -0.00004 0.00001 -0.00011 44 4XZ -0.00239 -0.00154 0.00011 0.00015 0.00003 45 4YZ 0.00414 0.00267 0.00015 -0.00006 -0.00006 46 8 N 1S -0.05041 0.00129 -0.00364 0.00630 0.00344 47 2S 0.10510 -0.00623 0.00739 -0.01280 -0.00734 48 2PX -0.14037 -0.08150 0.00687 0.00940 0.00307 49 2PY 0.24313 0.14115 0.00940 -0.00398 -0.00533 50 2PZ 0.10059 0.07384 0.00469 -0.00813 0.01330 51 3S 0.09448 -0.02109 0.00703 -0.01218 -0.01002 52 3PX -0.07090 -0.04074 0.00349 0.00477 0.00160 53 3PY 0.12280 0.07056 0.00477 -0.00203 -0.00278 54 3PZ 0.05937 0.04809 0.00265 -0.00458 0.00892 55 4XX -0.00605 -0.00246 0.00003 0.00051 0.00018 56 4YY 0.00150 0.00215 -0.00033 0.00002 0.00004 57 4ZZ -0.00168 0.00092 -0.00013 0.00023 0.00024 58 4XY -0.00755 -0.00461 -0.00028 0.00012 0.00014 59 4XZ -0.00639 -0.00411 0.00030 0.00040 0.00009 60 4YZ 0.01106 0.00713 0.00040 -0.00017 -0.00016 26 27 28 29 30 26 6 H 1S 0.20935 27 2S 0.10665 0.06745 28 3PX 0.00571 0.00212 0.00046 29 3PY 0.00990 0.00368 0.00028 0.00079 30 3PZ -0.00285 -0.00008 -0.00008 -0.00013 0.00048 31 7 B 1S 0.00608 0.00088 0.00033 0.00058 0.00056 32 2S -0.00794 0.00524 -0.00029 -0.00051 -0.00112 33 2PX 0.01180 0.01875 -0.00012 0.00003 0.00116 34 2PY 0.02045 0.03248 0.00003 -0.00008 0.00200 35 2PZ -0.01761 -0.03263 -0.00038 -0.00065 -0.00633 36 3S -0.01425 0.00649 -0.00090 -0.00156 0.00049 37 3PX 0.01091 0.01123 -0.00034 0.00042 0.00034 38 3PY 0.01889 0.01945 0.00042 0.00014 0.00059 39 3PZ -0.00837 -0.00719 -0.00040 -0.00069 -0.00110 40 4XX -0.00026 0.00093 0.00004 -0.00003 0.00039 41 4YY 0.00209 0.00361 -0.00003 0.00005 0.00050 42 4ZZ -0.00024 -0.00425 0.00009 0.00016 -0.00094 43 4XY 0.00235 0.00268 0.00004 0.00001 0.00011 44 4XZ -0.00239 -0.00154 0.00011 -0.00015 0.00003 45 4YZ -0.00414 -0.00267 -0.00015 -0.00006 0.00006 46 8 N 1S -0.05041 0.00129 -0.00364 -0.00630 0.00344 47 2S 0.10510 -0.00623 0.00739 0.01280 -0.00734 48 2PX -0.14037 -0.08150 0.00687 -0.00940 0.00307 49 2PY -0.24313 -0.14115 -0.00940 -0.00398 0.00533 50 2PZ 0.10059 0.07384 0.00469 0.00813 0.01330 51 3S 0.09448 -0.02109 0.00703 0.01218 -0.01002 52 3PX -0.07090 -0.04074 0.00349 -0.00477 0.00160 53 3PY -0.12280 -0.07056 -0.00477 -0.00203 0.00278 54 3PZ 0.05937 0.04809 0.00265 0.00458 0.00892 55 4XX -0.00605 -0.00246 0.00003 -0.00051 0.00018 56 4YY 0.00150 0.00215 -0.00033 -0.00002 0.00004 57 4ZZ -0.00168 0.00092 -0.00013 -0.00023 0.00024 58 4XY 0.00755 0.00461 0.00028 0.00012 -0.00014 59 4XZ -0.00639 -0.00411 0.00030 -0.00040 0.00009 60 4YZ -0.01106 -0.00713 -0.00040 -0.00017 0.00016 31 32 33 34 35 31 7 B 1S 2.04321 32 2S 0.00080 0.18008 33 2PX 0.00000 0.00000 0.28474 34 2PY 0.00000 0.00000 0.00000 0.28474 35 2PZ 0.02175 -0.03800 0.00000 0.00000 0.12471 36 3S -0.12663 0.11592 0.00000 0.00000 -0.04475 37 3PX 0.00000 0.00000 0.11753 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.11753 0.00000 39 3PZ 0.00331 -0.01113 0.00000 0.00000 0.02459 40 4XX -0.02048 0.00302 -0.01579 0.00000 -0.00909 41 4YY -0.02048 0.00302 0.01579 0.00000 -0.00909 42 4ZZ -0.01632 -0.00545 0.00000 0.00000 0.01747 43 4XY 0.00000 0.00000 0.00000 0.01823 0.00000 44 4XZ 0.00000 0.00000 -0.00377 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00377 0.00000 46 8 N 1S 0.00527 -0.00543 0.00000 0.00000 -0.04210 47 2S -0.00832 0.00521 0.00000 0.00000 0.09603 48 2PX 0.00000 0.00000 -0.00691 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00691 0.00000 50 2PZ 0.05011 -0.05944 0.00000 0.00000 -0.23115 51 3S 0.00634 -0.01660 0.00000 0.00000 0.15149 52 3PX 0.00000 0.00000 0.00654 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00654 0.00000 54 3PZ 0.02564 -0.03373 0.00000 0.00000 -0.15508 55 4XX 0.00061 -0.00149 -0.00297 0.00000 -0.00079 56 4YY 0.00061 -0.00149 0.00297 0.00000 -0.00079 57 4ZZ -0.00368 0.00422 0.00000 0.00000 -0.00518 58 4XY 0.00000 0.00000 0.00000 0.00343 0.00000 59 4XZ 0.00000 0.00000 -0.01003 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01003 0.00000 36 37 38 39 40 36 3S 0.08863 37 3PX 0.00000 0.04944 38 3PY 0.00000 0.00000 0.04944 39 3PZ -0.00966 0.00000 0.00000 0.00550 40 4XX 0.00462 -0.00660 0.00000 -0.00176 0.00172 41 4YY 0.00462 0.00660 0.00000 -0.00176 -0.00004 42 4ZZ -0.00576 0.00000 0.00000 0.00320 -0.00111 43 4XY 0.00000 0.00000 0.00762 0.00000 0.00000 44 4XZ 0.00000 -0.00190 0.00000 0.00000 0.00024 45 4YZ 0.00000 0.00000 -0.00190 0.00000 0.00000 46 8 N 1S 0.01688 0.00000 0.00000 -0.00201 0.00326 47 2S -0.04286 0.00000 0.00000 0.00472 -0.00737 48 2PX 0.00000 -0.02438 0.00000 0.00000 0.00224 49 2PY 0.00000 0.00000 -0.02438 0.00000 0.00000 50 2PZ -0.01626 0.00000 0.00000 -0.04915 0.01545 51 3S -0.06521 0.00000 0.00000 0.01612 -0.01145 52 3PX 0.00000 -0.00824 0.00000 0.00000 0.00058 53 3PY 0.00000 0.00000 -0.00824 0.00000 0.00000 54 3PZ -0.00475 0.00000 0.00000 -0.03226 0.01050 55 4XX -0.00016 -0.00179 0.00000 0.00017 0.00027 56 4YY -0.00016 0.00179 0.00000 0.00017 -0.00015 57 4ZZ 0.00420 0.00000 0.00000 -0.00083 0.00042 58 4XY 0.00000 0.00000 0.00206 0.00000 0.00000 59 4XZ 0.00000 -0.00506 0.00000 0.00000 0.00064 60 4YZ 0.00000 0.00000 -0.00506 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00111 0.00274 43 4XY 0.00000 0.00000 0.00118 44 4XZ -0.00024 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 -0.00028 0.00000 0.00018 46 8 N 1S 0.00326 -0.00803 0.00000 0.00000 0.00000 47 2S -0.00737 0.01969 0.00000 0.00000 0.00000 48 2PX -0.00224 0.00000 0.00000 0.00807 0.00000 49 2PY 0.00000 0.00000 -0.00259 0.00000 0.00807 50 2PZ 0.01545 -0.03037 0.00000 0.00000 0.00000 51 3S -0.01145 0.02723 0.00000 0.00000 0.00000 52 3PX -0.00058 0.00000 0.00000 0.00397 0.00000 53 3PY 0.00000 0.00000 -0.00067 0.00000 0.00397 54 3PZ 0.01050 -0.02068 0.00000 0.00000 0.00000 55 4XX -0.00015 -0.00025 0.00000 0.00025 0.00000 56 4YY 0.00027 -0.00025 0.00000 -0.00025 0.00000 57 4ZZ 0.00042 -0.00081 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00028 0.00000 -0.00029 59 4XZ -0.00064 0.00000 0.00000 0.00047 0.00000 60 4YZ 0.00000 0.00000 -0.00073 0.00000 0.00047 46 47 48 49 50 46 8 N 1S 2.05992 47 2S -0.11910 0.39923 48 2PX 0.00000 0.00000 0.50009 49 2PY 0.00000 0.00000 0.00000 0.50009 50 2PZ 0.02365 -0.05712 0.00000 0.00000 0.60307 51 3S -0.19353 0.43047 0.00000 0.00000 -0.15986 52 3PX 0.00000 0.00000 0.25382 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.25382 0.00000 54 3PZ 0.02283 -0.05673 0.00000 0.00000 0.39019 55 4XX -0.01283 -0.00810 0.01310 0.00000 -0.00028 56 4YY -0.01283 -0.00810 -0.01310 0.00000 -0.00028 57 4ZZ -0.01262 -0.00968 0.00000 0.00000 0.00474 58 4XY 0.00000 0.00000 0.00000 -0.01512 0.00000 59 4XZ 0.00000 0.00000 0.02155 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.02155 0.00000 51 52 53 54 55 51 3S 0.48860 52 3PX 0.00000 0.12918 53 3PY 0.00000 0.00000 0.12918 54 3PZ -0.12529 0.00000 0.00000 0.25361 55 4XX -0.00773 0.00655 0.00000 0.00017 0.00067 56 4YY -0.00773 -0.00655 0.00000 0.00017 -0.00007 57 4ZZ -0.01140 0.00000 0.00000 0.00366 0.00026 58 4XY 0.00000 0.00000 -0.00756 0.00000 0.00000 59 4XZ 0.00000 0.01059 0.00000 0.00000 0.00066 60 4YZ 0.00000 0.00000 0.01059 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00067 57 4ZZ 0.00026 0.00051 58 4XY 0.00000 0.00000 0.00049 59 4XZ -0.00066 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 -0.00076 0.00000 0.00126 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.20650 2 2S 0.15099 0.25793 3 3PX 0.00000 0.00000 0.00025 4 3PY 0.00000 0.00000 0.00000 0.00006 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 6 2 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 7 2S -0.00300 -0.01432 0.00007 0.00011 0.00000 8 3PX 0.00002 0.00019 0.00000 0.00000 0.00000 9 3PY 0.00000 -0.00002 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 0.00001 0.00000 12 2S -0.00300 -0.01432 0.00007 0.00011 0.00000 13 3PX 0.00002 0.00019 0.00000 0.00000 0.00000 14 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 17 2S 0.00026 0.00292 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 -0.00089 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 -0.00089 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 B 1S -0.00164 -0.00449 -0.00010 0.00000 -0.00001 32 2S 0.02550 0.04450 0.00131 0.00000 0.00008 33 2PX 0.07804 0.08398 0.00118 0.00000 0.00041 34 2PY 0.00000 0.00000 0.00000 0.00058 0.00000 35 2PZ 0.00484 0.00518 0.00018 0.00000 0.00009 36 3S 0.02296 0.04359 0.00049 0.00000 0.00002 37 3PX 0.03796 0.06021 0.00003 0.00000 0.00007 38 3PY 0.00000 0.00000 0.00000 0.00027 0.00000 39 3PZ 0.00131 0.00202 0.00002 0.00000 0.00002 40 4XX 0.00687 0.00829 0.00014 0.00000 0.00003 41 4YY -0.00067 -0.00305 -0.00001 0.00000 -0.00001 42 4ZZ -0.00074 -0.00269 -0.00002 0.00000 -0.00001 43 4XY 0.00000 0.00000 0.00000 -0.00007 0.00000 44 4XZ 0.00046 0.00018 0.00001 0.00000 -0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 48 2PX -0.00003 -0.00077 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 52 3PX -0.00013 -0.00078 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ -0.00194 -0.00993 0.00002 0.00000 0.00011 55 4XX 0.00000 0.00016 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00017 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00004 0.00036 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 2 H 1S 0.20650 7 2S 0.15099 0.25793 8 3PX 0.00000 0.00000 0.00011 9 3PY 0.00000 0.00000 0.00000 0.00020 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 11 3 H 1S -0.00010 -0.00300 0.00000 0.00002 0.00000 12 2S -0.00300 -0.01432 0.00000 0.00018 0.00000 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00002 0.00018 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 -0.00089 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 -0.00089 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 0.00022 0.00000 0.00000 0.00000 27 2S 0.00026 0.00292 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 B 1S -0.00164 -0.00449 -0.00002 -0.00007 -0.00001 32 2S 0.02550 0.04450 0.00033 0.00098 0.00008 33 2PX 0.01951 0.02100 0.00007 0.00066 0.00010 34 2PY 0.05853 0.06299 0.00066 0.00037 0.00031 35 2PZ 0.00484 0.00518 0.00004 0.00013 0.00009 36 3S 0.02296 0.04359 0.00012 0.00036 0.00002 37 3PX 0.00949 0.01505 0.00010 0.00012 0.00002 38 3PY 0.02847 0.04515 0.00012 -0.00002 0.00005 39 3PZ 0.00131 0.00202 0.00001 0.00002 0.00002 40 4XX -0.00027 -0.00079 -0.00001 -0.00001 -0.00001 41 4YY 0.00350 0.00488 -0.00001 0.00006 0.00001 42 4ZZ -0.00074 -0.00269 -0.00001 -0.00002 -0.00001 43 4XY 0.00298 0.00116 0.00000 0.00003 0.00002 44 4XZ 0.00012 0.00005 0.00000 0.00001 0.00000 45 4YZ 0.00035 0.00014 0.00001 0.00000 -0.00001 46 8 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 48 2PX -0.00001 -0.00019 0.00000 0.00000 0.00000 49 2PY -0.00002 -0.00058 0.00000 0.00000 0.00000 50 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 0.00000 -0.00001 0.00004 52 3PX -0.00003 -0.00020 0.00000 0.00000 0.00000 53 3PY -0.00010 -0.00059 0.00000 0.00000 0.00000 54 3PZ -0.00194 -0.00993 0.00001 0.00002 0.00011 55 4XX 0.00000 -0.00011 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00006 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00001 0.00009 0.00000 0.00000 0.00000 60 4YZ 0.00003 0.00027 0.00000 0.00000 0.00000 11 12 13 14 15 11 3 H 1S 0.20650 12 2S 0.15099 0.25793 13 3PX 0.00000 0.00000 0.00011 14 3PY 0.00000 0.00000 0.00000 0.00020 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 16 4 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 17 2S -0.00016 -0.00089 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 0.00022 0.00000 0.00000 0.00000 22 2S 0.00026 0.00292 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 -0.00089 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 B 1S -0.00164 -0.00449 -0.00002 -0.00007 -0.00001 32 2S 0.02550 0.04450 0.00033 0.00098 0.00008 33 2PX 0.01951 0.02100 0.00007 0.00066 0.00010 34 2PY 0.05853 0.06299 0.00066 0.00037 0.00031 35 2PZ 0.00484 0.00518 0.00004 0.00013 0.00009 36 3S 0.02296 0.04359 0.00012 0.00036 0.00002 37 3PX 0.00949 0.01505 0.00010 0.00012 0.00002 38 3PY 0.02847 0.04515 0.00012 -0.00002 0.00005 39 3PZ 0.00131 0.00202 0.00001 0.00002 0.00002 40 4XX -0.00027 -0.00079 -0.00001 -0.00001 -0.00001 41 4YY 0.00350 0.00488 -0.00001 0.00006 0.00001 42 4ZZ -0.00074 -0.00269 -0.00001 -0.00002 -0.00001 43 4XY 0.00298 0.00116 0.00000 0.00003 0.00002 44 4XZ 0.00012 0.00005 0.00000 0.00001 0.00000 45 4YZ 0.00035 0.00014 0.00001 0.00000 -0.00001 46 8 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 48 2PX -0.00001 -0.00019 0.00000 0.00000 0.00000 49 2PY -0.00002 -0.00058 0.00000 0.00000 0.00000 50 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 0.00000 -0.00001 0.00004 52 3PX -0.00003 -0.00020 0.00000 0.00000 0.00000 53 3PY -0.00010 -0.00059 0.00000 0.00000 0.00000 54 3PZ -0.00194 -0.00993 0.00001 0.00002 0.00011 55 4XX 0.00000 -0.00011 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00006 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00001 0.00009 0.00000 0.00000 0.00000 60 4YZ 0.00003 0.00027 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 H 1S 0.20935 17 2S 0.07021 0.06745 18 3PX 0.00000 0.00000 0.00095 19 3PY 0.00000 0.00000 0.00000 0.00030 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 21 5 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 22 2S -0.00633 -0.00861 -0.00003 0.00020 0.00000 23 3PX 0.00022 0.00029 0.00002 0.00001 0.00000 24 3PY 0.00000 -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 0.00011 0.00011 0.00000 27 2S -0.00633 -0.00861 -0.00003 0.00020 0.00000 28 3PX 0.00022 0.00029 0.00002 0.00001 0.00000 29 3PY 0.00000 -0.00012 0.00001 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S -0.00011 0.00067 0.00000 0.00000 0.00002 33 2PX -0.00031 -0.00246 0.00000 0.00000 0.00003 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ -0.00050 -0.00458 -0.00001 0.00000 0.00017 36 3S -0.00121 0.00179 -0.00004 0.00000 -0.00003 37 3PX -0.00200 -0.00444 0.00000 0.00000 0.00004 38 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 39 3PZ -0.00164 -0.00304 -0.00005 0.00000 0.00010 40 4XX 0.00002 0.00041 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00007 0.00017 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00035 0.00000 -0.00006 47 2S 0.02711 -0.00263 0.00441 0.00000 0.00084 48 2PX 0.08491 0.02964 0.00296 0.00000 0.00109 49 2PY 0.00000 0.00000 0.00000 0.00181 0.00000 50 2PZ 0.01170 0.00516 0.00167 0.00000 0.00105 51 3S 0.03829 -0.01481 0.00280 0.00000 0.00077 52 3PX 0.07323 0.04090 0.00017 0.00000 0.00034 53 3PY 0.00000 0.00000 0.00000 0.00150 0.00000 54 3PZ 0.01179 0.00928 0.00056 0.00000 0.00178 55 4XX 0.00244 0.00198 -0.00002 0.00000 0.00001 56 4YY -0.00141 -0.00180 -0.00008 0.00000 -0.00001 57 4ZZ -0.00032 0.00036 -0.00006 0.00000 0.00001 58 4XY 0.00000 0.00000 0.00000 -0.00012 0.00000 59 4XZ 0.00273 0.00036 0.00010 0.00000 -0.00003 60 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 21 22 23 24 25 21 5 H 1S 0.20935 22 2S 0.07021 0.06745 23 3PX 0.00000 0.00000 0.00046 24 3PY 0.00000 0.00000 0.00000 0.00079 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 26 6 H 1S -0.00092 -0.00633 0.00000 0.00023 0.00000 27 2S -0.00633 -0.00861 0.00000 0.00017 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00023 0.00017 0.00000 0.00003 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S -0.00011 0.00067 0.00000 0.00000 0.00002 33 2PX -0.00008 -0.00061 0.00000 0.00000 0.00001 34 2PY -0.00023 -0.00184 0.00000 0.00000 0.00003 35 2PZ -0.00050 -0.00458 0.00000 -0.00001 0.00017 36 3S -0.00121 0.00179 -0.00001 -0.00003 -0.00003 37 3PX -0.00050 -0.00111 -0.00001 0.00000 0.00001 38 3PY -0.00150 -0.00333 0.00000 0.00000 0.00003 39 3PZ -0.00164 -0.00304 -0.00001 -0.00003 0.00010 40 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 41 4YY 0.00001 0.00029 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 45 4YZ 0.00005 0.00013 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00009 -0.00026 -0.00006 47 2S 0.02711 -0.00263 0.00110 0.00331 0.00084 48 2PX 0.02123 0.00741 0.00022 0.00188 0.00027 49 2PY 0.06368 0.02223 0.00188 0.00079 0.00082 50 2PZ 0.01170 0.00516 0.00042 0.00125 0.00105 51 3S 0.03829 -0.01481 0.00070 0.00210 0.00077 52 3PX 0.01831 0.01023 0.00060 0.00057 0.00009 53 3PY 0.05492 0.03068 0.00057 -0.00007 0.00026 54 3PZ 0.01179 0.00928 0.00014 0.00042 0.00178 55 4XX -0.00135 -0.00097 0.00000 -0.00012 -0.00002 56 4YY 0.00057 0.00092 -0.00009 0.00000 -0.00001 57 4ZZ -0.00032 0.00036 -0.00001 -0.00004 0.00001 58 4XY 0.00182 0.00023 -0.00002 0.00002 0.00002 59 4XZ 0.00068 0.00009 0.00001 0.00006 -0.00001 60 4YZ 0.00205 0.00027 0.00006 0.00003 -0.00002 26 27 28 29 30 26 6 H 1S 0.20935 27 2S 0.07021 0.06745 28 3PX 0.00000 0.00000 0.00046 29 3PY 0.00000 0.00000 0.00000 0.00079 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 31 7 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S -0.00011 0.00067 0.00000 0.00000 0.00002 33 2PX -0.00008 -0.00061 0.00000 0.00000 0.00001 34 2PY -0.00023 -0.00184 0.00000 0.00000 0.00003 35 2PZ -0.00050 -0.00458 0.00000 -0.00001 0.00017 36 3S -0.00121 0.00179 -0.00001 -0.00003 -0.00003 37 3PX -0.00050 -0.00111 -0.00001 0.00000 0.00001 38 3PY -0.00150 -0.00333 0.00000 0.00000 0.00003 39 3PZ -0.00164 -0.00304 -0.00001 -0.00003 0.00010 40 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 41 4YY 0.00001 0.00029 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 45 4YZ 0.00005 0.00013 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00009 -0.00026 -0.00006 47 2S 0.02711 -0.00263 0.00110 0.00331 0.00084 48 2PX 0.02123 0.00741 0.00022 0.00188 0.00027 49 2PY 0.06368 0.02223 0.00188 0.00079 0.00082 50 2PZ 0.01170 0.00516 0.00042 0.00125 0.00105 51 3S 0.03829 -0.01481 0.00070 0.00210 0.00077 52 3PX 0.01831 0.01023 0.00060 0.00057 0.00009 53 3PY 0.05492 0.03068 0.00057 -0.00007 0.00026 54 3PZ 0.01179 0.00928 0.00014 0.00042 0.00178 55 4XX -0.00135 -0.00097 0.00000 -0.00012 -0.00002 56 4YY 0.00057 0.00092 -0.00009 0.00000 -0.00001 57 4ZZ -0.00032 0.00036 -0.00001 -0.00004 0.00001 58 4XY 0.00182 0.00023 -0.00002 0.00002 0.00002 59 4XZ 0.00068 0.00009 0.00001 0.00006 -0.00001 60 4YZ 0.00205 0.00027 0.00006 0.00003 -0.00002 31 32 33 34 35 31 7 B 1S 2.04321 32 2S 0.00018 0.18008 33 2PX 0.00000 0.00000 0.28474 34 2PY 0.00000 0.00000 0.00000 0.28474 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12471 36 3S -0.02516 0.09827 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07330 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07330 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 40 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00394 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 N 1S 0.00000 -0.00005 0.00000 0.00000 -0.00094 47 2S -0.00001 0.00050 0.00000 0.00000 0.01634 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 -0.00022 0.00728 0.00000 0.00000 0.04447 51 3S 0.00025 -0.00444 0.00000 0.00000 0.04500 52 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00134 0.00000 54 3PZ -0.00272 0.01605 0.00000 0.00000 0.05583 55 4XX 0.00000 -0.00010 0.00000 0.00000 -0.00009 56 4YY 0.00000 -0.00010 0.00000 0.00000 -0.00009 57 4ZZ -0.00005 0.00089 0.00000 0.00000 -0.00162 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00100 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00100 0.00000 36 37 38 39 40 36 3S 0.08863 37 3PX 0.00000 0.04944 38 3PY 0.00000 0.00000 0.04944 39 3PZ 0.00000 0.00000 0.00000 0.00550 40 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 41 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00363 0.00000 0.00000 0.00000 -0.00037 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00059 0.00000 0.00000 -0.00015 0.00000 47 2S -0.00895 0.00000 0.00000 0.00188 -0.00015 48 2PX 0.00000 -0.00274 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00274 0.00000 0.00000 50 2PZ 0.00205 0.00000 0.00000 0.00657 -0.00049 51 3S -0.02822 0.00000 0.00000 0.00980 -0.00169 52 3PX 0.00000 -0.00345 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00345 0.00000 0.00000 54 3PZ 0.00223 0.00000 0.00000 0.00780 -0.00333 55 4XX -0.00003 0.00000 0.00000 0.00006 0.00001 56 4YY -0.00003 0.00000 0.00000 0.00006 0.00000 57 4ZZ 0.00108 0.00000 0.00000 -0.00032 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00051 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00051 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00037 0.00274 43 4XY 0.00000 0.00000 0.00118 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00359 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00060 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00060 50 2PZ -0.00049 0.00744 0.00000 0.00000 0.00000 51 3S -0.00169 0.00847 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00077 54 3PZ -0.00333 0.00915 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 N 1S 2.05992 47 2S -0.02647 0.39923 48 2PX 0.00000 0.00000 0.50009 49 2PY 0.00000 0.00000 0.00000 0.50009 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60307 51 3S -0.03326 0.33383 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13181 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13181 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20263 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 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 0.48860 52 3PX 0.00000 0.12918 53 3PY 0.00000 0.00000 0.12918 54 3PZ 0.00000 0.00000 0.00000 0.25361 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 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 0.00067 57 4ZZ 0.00009 0.00051 58 4XY 0.00000 0.00000 0.00049 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 Gross orbital populations: 1 1 1 H 1S 0.52241 2 2S 0.58897 3 3PX 0.00363 4 3PY 0.00107 5 3PZ 0.00090 6 2 H 1S 0.52241 7 2S 0.58897 8 3PX 0.00171 9 3PY 0.00299 10 3PZ 0.00090 11 3 H 1S 0.52241 12 2S 0.58897 13 3PX 0.00171 14 3PY 0.00299 15 3PZ 0.00090 16 4 H 1S 0.50811 17 2S 0.16566 18 3PX 0.01324 19 3PY 0.00417 20 3PZ 0.00657 21 5 H 1S 0.50811 22 2S 0.16566 23 3PX 0.00643 24 3PY 0.01097 25 3PZ 0.00657 26 6 H 1S 0.50811 27 2S 0.16566 28 3PX 0.00643 29 3PY 0.01097 30 3PZ 0.00657 31 7 B 1S 1.99158 32 2S 0.51487 33 2PX 0.60224 34 2PY 0.60224 35 2PZ 0.31506 36 3S 0.33536 37 3PX 0.25526 38 3PY 0.25526 39 3PZ 0.04277 40 4XX 0.01263 41 4YY 0.01263 42 4ZZ 0.00902 43 4XY 0.00958 44 4XZ 0.00280 45 4YZ 0.00280 46 8 N 1S 1.99170 47 2S 0.78802 48 2PX 0.80886 49 2PY 0.80886 50 2PZ 0.92303 51 3S 0.84747 52 3PX 0.43250 53 3PY 0.43250 54 3PZ 0.57297 55 4XX -0.01100 56 4YY -0.01100 57 4ZZ -0.01310 58 4XY 0.00459 59 4XZ 0.00812 60 4YZ 0.00812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766780 -0.020038 -0.020038 0.003397 -0.001437 -0.001437 2 H -0.020038 0.766780 -0.020038 -0.001437 -0.001437 0.003397 3 H -0.020038 -0.020038 0.766780 -0.001437 0.003397 -0.001437 4 H 0.003397 -0.001437 -0.001437 0.418944 -0.021362 -0.021362 5 H -0.001437 -0.001437 0.003397 -0.021362 0.418944 -0.021362 6 H -0.001437 0.003397 -0.001437 -0.021362 -0.021362 0.418944 7 B 0.417314 0.417314 0.417314 -0.017511 -0.017511 -0.017511 8 N -0.027544 -0.027544 -0.027544 0.338518 0.338518 0.338518 7 8 1 H 0.417314 -0.027544 2 H 0.417314 -0.027544 3 H 0.417314 -0.027544 4 H -0.017511 0.338518 5 H -0.017511 0.338518 6 H -0.017511 0.338518 7 B 3.581959 0.182723 8 N 0.182723 6.476024 Mulliken charges: 1 1 H -0.116997 2 H -0.116997 3 H -0.116997 4 H 0.302249 5 H 0.302249 6 H 0.302249 7 B 0.035911 8 N -0.591666 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315080 8 N 0.315080 APT charges: 1 1 H -0.235448 2 H -0.235450 3 H -0.235450 4 H 0.180596 5 H 0.180600 6 H 0.180600 7 B 0.528202 8 N -0.363655 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178145 8 N 0.178142 Electronic spatial extent (au): = 117.9696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5644 Tot= 5.5644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5764 YY= -15.5764 ZZ= -16.1073 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1769 YY= 0.1769 ZZ= -0.3539 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5911 YYY= 0.0000 ZZZ= 18.3982 XYY= -1.5911 XXY= 0.0000 XXZ= 8.1095 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1095 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3036 YYYY= -34.3036 ZZZZ= -106.7399 XXXY= 0.0000 XXXZ= 0.7833 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4345 XXZZ= -23.5291 YYZZ= -23.5291 XXYZ= 0.0000 YYXZ= -0.7833 ZZXY= 0.0000 N-N= 4.043289675734D+01 E-N=-2.729522232868D+02 KE= 8.236652733298D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413369 21.956798 2 O -6.674761 10.799477 3 O -0.947437 1.854177 4 O -0.547867 1.348105 5 O -0.547866 1.348106 6 O -0.503742 1.216292 7 O -0.346780 1.214111 8 O -0.267019 0.723099 9 O -0.267018 0.723099 10 V 0.028166 1.063286 11 V 0.105877 1.055958 12 V 0.105877 1.055956 13 V 0.185565 1.078924 14 V 0.220578 0.666581 15 V 0.220581 0.666581 16 V 0.249444 1.207619 17 V 0.455007 1.389756 18 V 0.455008 1.389755 19 V 0.478536 1.641324 20 V 0.652854 1.724127 21 V 0.652857 1.724120 22 V 0.668664 2.061095 23 V 0.788830 2.227727 24 V 0.801443 2.818044 25 V 0.801443 2.818039 26 V 0.887437 2.303467 27 V 0.956495 2.076360 28 V 0.956496 2.076359 29 V 0.999176 2.324574 30 V 1.184991 2.115888 31 V 1.184991 2.115888 32 V 1.441428 2.589544 33 V 1.548943 2.505606 34 V 1.548944 2.505606 35 V 1.660515 2.850972 36 V 1.760305 2.729463 37 V 1.760305 2.729463 38 V 2.005314 2.906770 39 V 2.086518 2.772245 40 V 2.181282 3.442357 41 V 2.181283 3.442355 42 V 2.270336 3.109360 43 V 2.270338 3.109360 44 V 2.294248 3.614402 45 V 2.443058 3.301740 46 V 2.443059 3.301740 47 V 2.447496 3.173716 48 V 2.691102 3.489553 49 V 2.691102 3.489554 50 V 2.724862 3.722249 51 V 2.906722 3.974374 52 V 2.906722 3.974374 53 V 3.039856 4.389834 54 V 3.163743 5.633577 55 V 3.218575 4.591625 56 V 3.218575 4.591624 57 V 3.401781 5.214480 58 V 3.401783 5.214480 59 V 3.637116 7.738249 60 V 4.113431 9.216984 Total kinetic energy from orbitals= 8.236652733298D+01 Exact polarizability: 24.112 0.000 24.113 0.000 0.000 22.954 Approx polarizability: 31.247 0.000 31.247 0.000 0.000 26.342 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3BH3 Frequency and MOs 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) 1.05831 0.04374 2 H 1 S Ryd( 2S) 0.00014 0.80210 3 H 1 px Ryd( 2p) 0.00029 2.90352 4 H 1 py Ryd( 2p) 0.00001 2.33147 5 H 1 pz Ryd( 2p) 0.00008 2.33593 6 H 2 S Val( 1S) 1.05831 0.04374 7 H 2 S Ryd( 2S) 0.00014 0.80210 8 H 2 px Ryd( 2p) 0.00008 2.47448 9 H 2 py Ryd( 2p) 0.00022 2.76050 10 H 2 pz Ryd( 2p) 0.00008 2.33593 11 H 3 S Val( 1S) 1.05831 0.04374 12 H 3 S Ryd( 2S) 0.00014 0.80210 13 H 3 px Ryd( 2p) 0.00008 2.47448 14 H 3 py Ryd( 2p) 0.00022 2.76050 15 H 3 pz Ryd( 2p) 0.00008 2.33593 16 H 4 S Val( 1S) 0.56156 0.09994 17 H 4 S Ryd( 2S) 0.00110 0.55188 18 H 4 px Ryd( 2p) 0.00056 2.91500 19 H 4 py Ryd( 2p) 0.00022 2.29806 20 H 4 pz Ryd( 2p) 0.00031 2.37518 21 H 5 S Val( 1S) 0.56156 0.09994 22 H 5 S Ryd( 2S) 0.00110 0.55187 23 H 5 px Ryd( 2p) 0.00031 2.45230 24 H 5 py Ryd( 2p) 0.00048 2.76077 25 H 5 pz Ryd( 2p) 0.00031 2.37518 26 H 6 S Val( 1S) 0.56156 0.09994 27 H 6 S Ryd( 2S) 0.00110 0.55187 28 H 6 px Ryd( 2p) 0.00031 2.45230 29 H 6 py Ryd( 2p) 0.00048 2.76077 30 H 6 pz Ryd( 2p) 0.00031 2.37518 31 B 7 S Cor( 1S) 1.99948 -6.58918 32 B 7 S Val( 2S) 0.85120 0.04254 33 B 7 S Ryd( 3S) 0.00019 0.80514 34 B 7 S Ryd( 4S) 0.00001 3.57312 35 B 7 px Val( 2p) 0.95382 0.11543 36 B 7 px Ryd( 3p) 0.00097 0.44954 37 B 7 py Val( 2p) 0.95382 0.11543 38 B 7 py Ryd( 3p) 0.00097 0.44954 39 B 7 pz Val( 2p) 0.40506 0.09564 40 B 7 pz Ryd( 3p) 0.00132 0.48333 41 B 7 dxy Ryd( 3d) 0.00093 1.98423 42 B 7 dxz Ryd( 3d) 0.00008 1.70292 43 B 7 dyz Ryd( 3d) 0.00008 1.70292 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98423 45 B 7 dz2 Ryd( 3d) 0.00143 1.93868 46 N 8 S Cor( 1S) 1.99973 -14.26080 47 N 8 S Val( 2S) 1.43842 -0.67176 48 N 8 S Ryd( 3S) 0.00104 1.39017 49 N 8 S Ryd( 4S) 0.00000 3.83677 50 N 8 px Val( 2p) 1.44426 -0.27989 51 N 8 px Ryd( 3p) 0.00047 0.76239 52 N 8 py Val( 2p) 1.44426 -0.27989 53 N 8 py Ryd( 3p) 0.00047 0.76239 54 N 8 pz Val( 2p) 1.62713 -0.30113 55 N 8 pz Ryd( 3p) 0.00338 0.80001 56 N 8 dxy Ryd( 3d) 0.00029 2.38749 57 N 8 dxz Ryd( 3d) 0.00112 2.16273 58 N 8 dyz Ryd( 3d) 0.00112 2.16273 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38749 60 N 8 dz2 Ryd( 3d) 0.00004 2.30056 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05883 0.00000 1.05831 0.00052 1.05883 H 2 -0.05883 0.00000 1.05831 0.00052 1.05883 H 3 -0.05883 0.00000 1.05831 0.00052 1.05883 H 4 0.43625 0.00000 0.56156 0.00219 0.56375 H 5 0.43625 0.00000 0.56156 0.00219 0.56375 H 6 0.43625 0.00000 0.56156 0.00219 0.56375 B 7 -0.17028 1.99948 3.16389 0.00691 5.17028 N 8 -0.96198 1.99973 5.95406 0.00820 7.96198 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 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) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) 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 17.95502 0.04498 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95582 ( 99.684% of 14) ================== ============================ Total Lewis 17.95502 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03577 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04498 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99086) BD ( 1) H 1 - B 7 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0162 0.0000 0.0080 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.8161 0.0070 0.0000 0.0000 -0.2259 -0.0154 0.0000 0.0040 0.0000 0.0253 -0.0157 2. (1.99086) BD ( 1) H 2 - B 7 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 -0.0140 0.0080 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.4080 -0.0035 0.7067 -0.0060 -0.2259 -0.0154 0.0220 -0.0020 -0.0034 -0.0127 -0.0157 3. (1.99086) BD ( 1) H 3 - B 7 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 0.0140 0.0080 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.4080 -0.0035 -0.7067 0.0060 -0.2259 -0.0154 -0.0220 -0.0020 0.0034 -0.0127 -0.0157 4. (1.99648) BD ( 1) H 4 - N 8 ( 27.86%) 0.5279* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0312 0.0000 -0.0049 ( 72.14%) 0.8493* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.8160 0.0146 0.0000 0.0000 0.3434 0.0045 0.0000 0.0199 0.0000 0.0114 -0.0021 5. (1.99648) BD ( 1) H 5 - N 8 ( 27.86%) 0.5279* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 -0.0270 -0.0049 ( 72.14%) 0.8493* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 0.7067 0.0127 0.3434 0.0045 -0.0098 -0.0099 0.0172 -0.0057 -0.0021 6. (1.99648) BD ( 1) H 6 - N 8 ( 27.86%) 0.5279* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 0.0270 -0.0049 ( 72.14%) 0.8493* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 -0.7067 -0.0127 0.3434 0.0045 0.0098 -0.0099 -0.0172 -0.0057 -0.0021 7. (1.99380) BD ( 1) B 7 - N 8 ( 18.11%) 0.4255* B 7 s( 15.48%)p 5.44( 84.26%)d 0.02( 0.26%) -0.0001 -0.3929 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9176 -0.0260 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 81.89%) 0.9049* N 8 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 8. (1.99947) CR ( 1) B 7 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 9. (1.99973) CR ( 1) N 8 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 10. (0.00014) RY*( 1) H 1 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 -0.0344 0.0000 0.1387 11. (0.00001) RY*( 2) H 1 s( 0.14%)p99.99( 99.86%) 12. (0.00001) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 13. (0.00001) RY*( 4) H 1 s( 1.93%)p50.77( 98.07%) 14. (0.00014) RY*( 1) H 2 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.0172 0.0298 0.1387 15. (0.00001) RY*( 2) H 2 s( 0.04%)p99.99( 99.96%) 16. (0.00001) RY*( 3) H 2 s( 0.11%)p99.99( 99.89%) 17. (0.00001) RY*( 4) H 2 s( 1.93%)p50.77( 98.07%) 18. (0.00014) RY*( 1) H 3 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.0172 -0.0298 0.1387 19. (0.00001) RY*( 2) H 3 s( 0.04%)p99.99( 99.96%) 20. (0.00001) RY*( 3) H 3 s( 0.11%)p99.99( 99.89%) 21. (0.00001) RY*( 4) H 3 s( 1.93%)p50.77( 98.07%) 22. (0.00119) RY*( 1) H 4 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0415 0.0000 0.2942 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 24. (0.00021) RY*( 3) H 4 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.1386 0.0000 -0.9447 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0207 -0.0359 0.2942 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 0.5000 0.0000 28. (0.00021) RY*( 3) H 5 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.0693 0.1201 -0.9447 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0207 0.0359 0.2942 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 -0.5000 0.0000 32. (0.00021) RY*( 3) H 6 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.0693 -0.1201 -0.9447 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 0.0000 0.2436 0.0000 0.1269 0.0000 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 -0.1269 0.0000 0.2436 0.0000 0.0000 36. (0.00067) RY*( 3) B 7 s( 1.83%)p50.99( 93.56%)d 2.51( 4.61%) 0.0000 0.0148 -0.0564 0.1223 0.0000 0.0000 0.0000 0.0000 -0.0469 0.9661 0.0000 0.0000 0.0000 0.0000 0.2147 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.86%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.81%)d54.28( 98.19%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.03%)d15.57( 93.97%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 5.84%)d16.14( 94.16%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.61%)d61.13( 98.39%) 43. (0.00000) RY*(10) B 7 s( 0.74%)p 6.82( 5.06%)d99.99( 94.20%) 44. (0.00048) RY*( 1) N 8 s( 59.84%)p 0.63( 37.81%)d 0.04( 2.35%) 0.0000 -0.0191 0.7727 -0.0314 0.0000 0.0000 0.0000 0.0000 0.0350 0.6139 0.0000 0.0000 0.0000 0.0000 -0.1534 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0556 0.0000 0.0000 0.0000 0.0000 0.0000 0.9735 0.0000 0.2203 0.0000 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0556 0.0000 0.0000 -0.2203 0.0000 0.9735 0.0000 0.0000 47. (0.00003) RY*( 4) N 8 s( 38.70%)p 1.58( 61.24%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.57%)d52.83( 97.58%) 54. (0.00205) BD*( 1) H 1 - B 7 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0162 0.0000 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.8161 -0.0070 0.0000 0.0000 0.2259 0.0154 0.0000 -0.0040 0.0000 -0.0253 0.0157 55. (0.00205) BD*( 1) H 2 - B 7 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0081 0.0140 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.4080 0.0035 -0.7067 0.0060 0.2259 0.0154 -0.0220 0.0020 0.0034 0.0127 0.0157 56. (0.00205) BD*( 1) H 3 - B 7 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0081 -0.0140 -0.0080 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.4080 0.0035 0.7067 -0.0060 0.2259 0.0154 0.0220 0.0020 -0.0034 0.0127 0.0157 57. (0.00811) BD*( 1) H 4 - N 8 ( 72.14%) 0.8493* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0312 0.0000 -0.0049 ( 27.86%) -0.5279* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.8160 0.0146 0.0000 0.0000 0.3434 0.0045 0.0000 0.0199 0.0000 0.0114 -0.0021 58. (0.00811) BD*( 1) H 5 - N 8 ( 72.14%) 0.8493* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 -0.0270 -0.0049 ( 27.86%) -0.5279* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 0.7067 0.0127 0.3434 0.0045 -0.0098 -0.0099 0.0172 -0.0057 -0.0021 59. (0.00811) BD*( 1) H 6 - N 8 ( 72.14%) 0.8493* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 0.0270 -0.0049 ( 27.86%) -0.5279* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 -0.7067 -0.0127 0.3434 0.0045 0.0098 -0.0099 -0.0172 -0.0057 -0.0021 60. (0.00527) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.48%)p 5.44( 84.26%)d 0.02( 0.26%) -0.0001 -0.3929 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9176 -0.0260 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 18.11%) -0.4255* N 8 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 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 7 75.4 0.0 -- -- -- 106.6 180.0 2.0 2. BD ( 1) H 2 - B 7 75.4 240.0 -- -- -- 106.6 60.0 2.0 3. BD ( 1) H 3 - B 7 75.4 120.0 -- -- -- 106.6 300.0 2.0 4. BD ( 1) H 4 - N 8 111.0 180.0 -- -- -- 67.3 0.0 1.7 5. BD ( 1) H 5 - N 8 111.0 300.0 -- -- -- 67.3 120.0 1.7 6. BD ( 1) H 6 - N 8 111.0 60.0 -- -- -- 67.3 240.0 1.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 7 / 57. BD*( 1) H 4 - N 8 2.15 0.76 0.036 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 7 / 59. BD*( 1) H 6 - N 8 2.15 0.76 0.036 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 7 / 58. BD*( 1) H 5 - N 8 2.15 0.76 0.036 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 8 / 34. RY*( 1) B 7 0.52 1.22 0.023 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99086 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99086 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99086 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99648 -0.67485 60(g),34(v) 5. BD ( 1) H 5 - N 8 1.99648 -0.67485 60(g) 6. BD ( 1) H 6 - N 8 1.99648 -0.67485 60(g) 7. BD ( 1) B 7 - N 8 1.99380 -0.59778 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58924 60(g) 9. CR ( 1) N 8 1.99973 -14.26067 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83246 11. RY*( 2) H 1 0.00001 2.90589 12. RY*( 3) H 1 0.00001 2.33147 13. RY*( 4) H 1 0.00001 2.30101 14. RY*( 1) H 2 0.00014 0.83246 15. RY*( 2) H 2 0.00001 2.47491 16. RY*( 3) H 2 0.00001 2.76244 17. RY*( 4) H 2 0.00001 2.30101 18. RY*( 1) H 3 0.00014 0.83246 19. RY*( 2) H 3 0.00001 2.47491 20. RY*( 3) H 3 0.00001 2.76244 21. RY*( 4) H 3 0.00001 2.30101 22. RY*( 1) H 4 0.00119 0.71998 23. RY*( 2) H 4 0.00022 2.29806 24. RY*( 3) H 4 0.00021 2.15141 25. RY*( 4) H 4 0.00001 2.96053 26. RY*( 1) H 5 0.00119 0.71998 27. RY*( 2) H 5 0.00022 2.29806 28. RY*( 3) H 5 0.00021 2.15141 29. RY*( 4) H 5 0.00001 2.96053 30. RY*( 1) H 6 0.00119 0.71998 31. RY*( 2) H 6 0.00022 2.29806 32. RY*( 3) H 6 0.00021 2.15141 33. RY*( 4) H 6 0.00001 2.96053 34. RY*( 1) B 7 0.00100 0.54822 35. RY*( 2) B 7 0.00100 0.54822 36. RY*( 3) B 7 0.00067 0.60713 37. RY*( 4) B 7 0.00002 0.82438 38. RY*( 5) B 7 0.00000 3.51466 39. RY*( 6) B 7 0.00000 1.95187 40. RY*( 7) B 7 0.00000 1.63766 41. RY*( 8) B 7 0.00000 1.63036 42. RY*( 9) B 7 0.00000 1.94457 43. RY*( 10) B 7 0.00000 1.83589 44. RY*( 1) N 8 0.00048 1.25739 45. RY*( 2) N 8 0.00032 2.28911 46. RY*( 3) N 8 0.00032 2.28911 47. RY*( 4) N 8 0.00003 0.95538 48. RY*( 5) N 8 0.00000 3.82305 49. RY*( 6) N 8 0.00000 2.25310 50. RY*( 7) N 8 0.00000 0.76423 51. RY*( 8) N 8 0.00000 0.76423 52. RY*( 9) N 8 0.00000 2.25310 53. RY*( 10) N 8 0.00000 2.29873 54. BD*( 1) H 1 - B 7 0.00205 0.48660 55. BD*( 1) H 2 - B 7 0.00205 0.48660 56. BD*( 1) H 3 - B 7 0.00205 0.48660 57. BD*( 1) H 4 - N 8 0.00811 0.41833 58. BD*( 1) H 5 - N 8 0.00811 0.41834 59. BD*( 1) H 6 - N 8 0.00811 0.41834 60. BD*( 1) B 7 - N 8 0.00527 0.26730 ------------------------------- Total Lewis 17.95502 ( 99.7501%) Valence non-Lewis 0.03577 ( 0.1987%) Rydberg non-Lewis 0.00921 ( 0.0511%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0584 -0.0503 -0.0074 21.5681 21.5784 37.7476 Low frequencies --- 264.2274 631.7078 639.2561 Diagonal vibrational polarizability: 2.5510070 2.5510192 5.0291159 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 -- 264.2066 631.7078 639.2560 Red. masses -- 1.0078 4.9966 1.0452 Frc consts -- 0.0414 1.1748 0.2517 IR Inten -- 0.0000 14.0466 3.5814 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.36 0.00 0.03 0.00 0.29 0.00 -0.15 0.00 2 1 -0.32 0.18 0.00 -0.02 -0.03 0.29 0.02 -0.12 -0.40 3 1 0.32 0.18 0.00 -0.02 0.03 0.29 -0.02 -0.12 0.40 4 1 0.00 -0.45 0.00 0.00 0.00 -0.36 0.00 -0.21 0.00 5 1 0.39 0.22 0.00 0.00 0.00 -0.36 -0.02 -0.18 0.51 6 1 -0.39 0.22 0.00 0.00 0.00 -0.36 0.02 -0.18 -0.51 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.00 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 0.05 0.00 4 5 6 E E E Frequencies -- 639.2576 1069.2852 1069.2855 Red. masses -- 1.0452 1.3342 1.3342 Frc consts -- 0.2517 0.8988 0.8988 IR Inten -- 3.5838 40.5266 40.5240 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.00 0.46 0.00 -0.17 0.00 -0.04 0.00 0.63 2 1 -0.14 0.02 -0.23 0.06 -0.07 -0.55 -0.14 0.06 -0.32 3 1 -0.14 -0.02 -0.23 -0.06 -0.07 0.55 -0.14 -0.06 -0.31 4 1 -0.17 0.00 0.59 0.00 0.13 0.00 0.07 0.00 -0.45 5 1 -0.20 -0.02 -0.29 0.03 0.08 -0.39 0.11 0.03 0.22 6 1 -0.20 0.02 -0.29 -0.03 0.08 0.39 0.11 -0.03 0.22 7 5 0.03 0.00 0.00 0.00 0.14 0.00 0.14 0.00 0.00 8 7 0.05 0.00 0.00 0.00 -0.11 0.00 -0.11 0.00 0.00 7 8 9 A E E Frequencies -- 1196.9507 1203.7655 1203.7660 Red. masses -- 1.1453 1.0610 1.0610 Frc consts -- 0.9668 0.9058 0.9058 IR Inten -- 109.0985 3.5252 3.5261 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.00 0.55 0.00 0.75 0.00 -0.13 0.00 0.28 2 1 0.09 0.15 0.55 -0.38 0.09 -0.24 0.53 -0.38 -0.14 3 1 0.09 -0.15 0.55 0.38 0.09 0.24 0.53 0.38 -0.14 4 1 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 0.01 0.01 7 5 0.00 0.00 -0.11 0.00 -0.07 0.00 -0.07 0.00 0.00 8 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A E E Frequencies -- 1329.5428 1676.4114 1676.4115 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2282 1.7477 1.7477 IR Inten -- 113.6543 27.5389 27.5388 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 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 0.01 0.00 -0.01 0.01 0.01 0.01 4 1 -0.21 0.00 0.53 0.00 0.75 0.00 -0.15 0.00 0.29 5 1 0.11 -0.18 0.53 0.39 0.08 0.25 0.52 0.39 -0.14 6 1 0.11 0.18 0.53 -0.39 0.08 -0.25 0.52 -0.39 -0.14 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.11 0.00 -0.06 0.00 -0.06 0.00 0.00 13 14 15 A E E Frequencies -- 2469.1873 2529.1719 2529.1725 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6705 4.2121 4.2121 IR Inten -- 67.2053 231.4052 231.3757 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 0.00 0.15 0.00 -0.01 0.00 0.78 0.00 0.21 2 1 -0.28 -0.48 0.15 0.35 0.58 -0.19 0.18 0.35 -0.11 3 1 -0.28 0.48 0.15 -0.35 0.58 0.19 0.18 -0.35 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 7 5 0.00 0.00 -0.04 0.00 -0.10 0.00 -0.10 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A E E Frequencies -- 3464.6101 3581.5261 3581.5266 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2634 8.2536 8.2536 IR Inten -- 2.5247 27.9333 27.9334 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 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 0.00 0.00 0.00 0.00 0.01 0.00 4 1 0.55 0.00 0.18 0.76 0.00 0.28 0.00 -0.02 0.00 5 1 -0.27 0.47 0.18 0.18 -0.34 -0.14 -0.34 0.57 0.25 6 1 -0.27 -0.47 0.18 0.18 0.34 -0.14 0.34 0.57 -0.25 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 -0.08 0.00 0.00 0.00 -0.08 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56798 103.15883 103.15883 X 0.00000 0.98379 -0.17930 Y 0.00000 0.17930 0.98379 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52548 0.83962 0.83962 Rotational constants (GHZ): 73.45908 17.49478 17.49478 Zero-point vibrational energy 183956.0 (Joules/Mol) 43.96654 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 380.13 908.89 919.75 919.75 1538.46 (Kelvin) 1538.46 1722.14 1731.95 1731.95 1912.91 2411.98 2411.98 3552.61 3638.91 3638.91 4984.80 5153.01 5153.01 Zero-point correction= 0.070065 (Hartree/Particle) Thermal correction to Energy= 0.073908 Thermal correction to Enthalpy= 0.074852 Thermal correction to Gibbs Free Energy= 0.047602 Sum of electronic and zero-point Energies= -83.154625 Sum of electronic and thermal Energies= -83.150782 Sum of electronic and thermal Enthalpies= -83.149838 Sum of electronic and thermal Free Energies= -83.177088 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.378 12.010 57.353 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.014 Vibrational 44.601 6.049 3.106 Vibration 1 0.671 1.739 1.634 Q Log10(Q) Ln(Q) Total Bot 0.127217D-21 -21.895456 -50.416151 Total V=0 0.214883D+11 10.332202 23.790774 Vib (Bot) 0.969135D-32 -32.013616 -73.714075 Vib (Bot) 1 0.733620D+00 -0.134529 -0.309764 Vib (V=0) 0.163698D+01 0.214042 0.492850 Vib (V=0) 1 0.138781D+01 0.142329 0.327724 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192937D+04 3.285416 7.564951 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001348 0.000207005 0.000044303 2 1 0.000178246 -0.000104653 0.000044259 3 1 -0.000179593 -0.000102319 0.000044259 4 1 -0.000000352 0.000049737 -0.000021073 5 1 -0.000043103 -0.000025231 -0.000020876 6 1 0.000043455 -0.000024622 -0.000020876 7 5 0.000000000 0.000000049 0.000007600 8 7 0.000000000 0.000000034 -0.000077596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207005 RMS 0.000078803 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 --- 0.00266 0.01760 0.01760 0.04244 0.05834 Eigenvalues --- 0.05834 0.08907 0.08907 0.12363 0.14024 Eigenvalues --- 0.14024 0.19803 0.30394 0.50770 0.50770 Eigenvalues --- 0.61240 0.94795 0.94795 Angle between quadratic step and forces= 35.81 degrees. ClnCor: largest displacement from symmetrization is 4.57D-06 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. TrRot= 0.000000 0.000000 0.000056 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00013 0.00013 0.00013 Y1 -2.21338 0.00021 0.00000 0.00101 0.00101 -2.21237 Z1 -2.34642 0.00004 0.00000 0.00047 0.00053 -2.34589 X2 -1.91684 0.00018 0.00000 0.00080 0.00080 -1.91604 Y2 1.10669 -0.00010 0.00000 -0.00062 -0.00062 1.10607 Z2 -2.34642 0.00004 0.00000 0.00047 0.00053 -2.34589 X3 1.91684 -0.00018 0.00000 -0.00094 -0.00094 1.91591 Y3 1.10669 -0.00010 0.00000 -0.00039 -0.00039 1.10630 Z3 -2.34642 0.00004 0.00000 0.00047 0.00053 -2.34589 X4 0.00000 0.00000 0.00000 0.00016 0.00016 0.00016 Y4 1.79630 0.00005 0.00000 0.00024 0.00024 1.79654 Z4 2.07284 -0.00002 0.00000 -0.00078 -0.00072 2.07212 X5 -1.55564 -0.00004 0.00000 -0.00029 -0.00029 -1.55593 Y5 -0.89815 -0.00003 0.00000 0.00002 0.00002 -0.89813 Z5 2.07284 -0.00002 0.00000 -0.00078 -0.00072 2.07212 X6 1.55564 0.00004 0.00000 0.00012 0.00012 1.55576 Y6 -0.89815 -0.00002 0.00000 -0.00026 -0.00026 -0.89841 Z6 2.07284 -0.00002 0.00000 -0.00078 -0.00072 2.07212 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 -1.77075 0.00001 0.00000 0.00082 0.00088 -1.76987 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 1.38207 -0.00008 0.00000 -0.00035 -0.00030 1.38177 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.001006 0.001800 YES RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-4.016533D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d,p)|B1H6N1|LJK16|23- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| NH3BH3 Frequency and MOs||0,1|H,0.,-1.17127,-1.241672|H,-1.0143495266, 0.5856349167,-1.241672|H,1.0143495266,0.5856349167,-1.241672|H,0.,0.95 0561,1.096898|H,-0.823210022,-0.4752805833,1.096898|H,0.823210022,-0.4 752805833,1.096898|B,0.,-0.0000000556,-0.937041|N,0.,-0.0000000556,0.7 31361||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246901|RMSD=5.593e-0 09|RMSF=7.880e-005|ZeroPoint=0.0700651|Thermal=0.0739081|Dipole=0.,0., 2.1892124|DipoleDeriv=-0.1046743,-0.0000048,-0.0000103,0.0000064,-0.40 51616,-0.0880361,-0.0000094,0.0139322,-0.1965067,-0.3300604,0.1301003, -0.0762136,0.1301236,-0.1797964,0.0440144,0.012083,-0.0069652,-0.19649 21,-0.330059,-0.1301124,0.0762239,-0.1301131,-0.1797978,0.0439966,-0.0 120737,-0.0069814,-0.1964921,0.2038175,-0.0000011,0.0000011,0.0000001, 0.171918,-0.037178,-0.0000056,-0.0605711,0.1660528,0.1798924,-0.013811 8,0.0321947,-0.0138106,0.1958435,0.0185882,0.052449,0.0302757,0.166064 8,0.1798933,0.0138111,-0.0321958,0.0138123,0.1958427,0.0185862,-0.0524 435,0.0302853,0.1660648,0.4000544,0.0000154,0.,-0.0000154,0.4000079,0. 0000475,0.,0.0000685,0.7845425,-0.1988213,0.0000034,0.,-0.0000033,-0.1 988565,0.0000064,0.,-0.0000198,-0.693287|Polar=24.1129131,0.,24.112158 ,0.,0.0004292,22.9543087|PG=C03 [C3(B1N1),X(H6)]|NImag=0||0.03143029,0 .00000694,0.20875323,0.00001335,0.04791903,0.05020183,0.00204541,0.000 91855,0.00052829,0.16441662,0.01631721,-0.00790640,0.00552768,-0.07678 658,0.07576689,0.00504494,-0.00230267,0.00436588,0.04149246,-0.0239710 7,0.05020170,0.00204485,-0.00091887,-0.00052830,-0.01288182,-0.0076990 1,0.00452297,0.16442864,-0.01631753,-0.00790584,0.00552038,0.00769965, 0.00702079,-0.00322135,0.07677964,0.07575487,-0.00505126,-0.00230633,0 .00436588,-0.00451664,-0.00321771,0.00436591,-0.04150581,-0.02394795,0 .05020170,0.00081685,0.00000004,-0.00000008,-0.00061920,0.00008972,0.0 0000013,-0.00062219,-0.00008910,0.00000436,0.05917807,0.00000006,0.001 65268,0.00003037,-0.00007965,-0.00000984,0.00065840,0.00007573,-0.0000 0785,0.00066072,0.00001521,0.40306514,0.00000022,0.00131636,-0.0066766 8,-0.00042303,0.00106320,0.00192079,0.00042357,0.00106195,0.00191872,- 0.00000663,0.12850637,0.08777017,-0.00015782,0.00034603,-0.00057025,-0 .00016723,0.00018694,-0.00057438,0.00144377,0.00036189,-0.00002626,0.0 0221251,0.00282057,-0.00035766,0.31710657,0.00017665,-0.00047122,-0.00 032908,0.00035177,-0.00046281,-0.00032659,0.00036191,0.00102577,-0.000 01526,-0.03196842,-0.01461582,0.01583885,0.14889988,0.14513654,-0.0007 0925,-0.00089795,0.00192079,-0.00113146,-0.00016416,0.00191873,-0.0011 4011,-0.00065798,-0.00667668,-0.01389999,-0.00760963,0.00306393,-0.111 28660,-0.06425898,0.08777015,-0.00015565,-0.00034509,0.00057002,0.0014 4368,-0.00036196,0.00002634,-0.00016654,-0.00018169,0.00057012,0.00221 266,-0.00282065,0.00035986,-0.02303014,0.01739458,-0.01353802,0.317080 22,-0.00018025,-0.00047439,-0.00033414,-0.00036194,0.00102586,-0.00001 511,-0.00035107,-0.00046250,-0.00032932,0.03196834,-0.01461596,0.01584 256,-0.01739441,0.01062682,-0.00822917,-0.14891510,0.14516289,0.000707 89,-0.00089780,0.00191872,0.00113989,-0.00065837,-0.00667668,0.0011322 7,-0.00016525,0.00192080,0.01389568,-0.00760968,0.00306393,0.01354013, -0.00823293,0.00306393,0.11129322,-0.06424750,0.08777015,-0.03644885,- 0.00000777,-0.00001125,-0.15461965,0.06823021,-0.02846526,-0.15462983, -0.06822812,0.02847651,0.00072518,0.00000099,0.00000005,0.00166375,0.0 0054484,0.02012232,0.00166544,-0.00053990,-0.02012237,0.39500136,-0.00 000398,-0.19401715,-0.03287583,0.06823398,-0.07584599,0.01644719,-0.06 822432,-0.07583581,0.01642771,-0.00000296,0.00197732,-0.02323549,0.000 54088,0.00103914,0.01161778,-0.00054385,0.00103744,0.01161770,0.,0.395 00224,-0.00000739,-0.04125991,-0.04196406,-0.03573032,0.02063715,-0.04 196313,0.03573771,0.02062435,-0.04196313,-0.00000125,-0.00269411,-0.00 484158,0.00233389,0.00134608,-0.00484148,-0.00233264,0.00134824,-0.004 84148,0.,-0.00000072,0.19682850,0.00042475,0.00000016,-0.00000178,0.00 038303,0.00002350,-0.02204689,0.00038396,-0.00002478,0.02204867,-0.063 90347,-0.00001226,0.00000361,-0.29907168,-0.13576177,0.12158288,-0.299 04995,0.13577489,-0.12158649,-0.05335860,0.00000025,0.,0.71419174,0.00 000091,0.00036914,-0.02545820,0.00002468,0.00041136,0.01273109,-0.0000 2447,0.00041043,0.01272801,-0.00001284,-0.37744602,-0.14039417,-0.1357 6210,-0.14227850,0.07019986,0.13577407,-0.14230023,0.07019361,-0.00000 025,-0.05335708,-0.00000287,0.,0.71419155,0.00000149,-0.00156965,-0.01 413210,-0.00135908,0.00078258,-0.01413268,0.00135759,0.00078517,-0.014 13268,0.00000778,-0.11194275,-0.08621963,0.09694138,0.05597782,-0.0862 1931,-0.09694915,0.05596435,-0.08621931,0.,0.00000257,-0.05641600,0.,0 .00000254,0.35747302||-0.00000135,-0.00020700,-0.00004430,-0.00017825, 0.00010465,-0.00004426,0.00017959,0.00010232,-0.00004426,0.00000035,-0 .00004974,0.00002107,0.00004310,0.00002523,0.00002088,-0.00004345,0.00 002462,0.00002088,0.,-0.00000005,-0.00000760,0.,-0.00000003,0.00007760 |||@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 23 15:18:02 2018.