Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 70148. 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 15-May-2018 ****************************************** %chk=H:\3rd year Labs\NH3BH3\EMW15_NH3BH3_Freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- NH3BH3 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0.93665 H 1.01356 -0.58518 1.24201 H -1.01356 -0.58518 1.24201 N 0. 0. -0.73129 H 0. -0.95063 -1.09675 H -0.82327 0.47531 -1.09675 H 0. 1.17035 1.24201 H 0.82327 0.47531 -1.09675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.936647 2 1 0 1.013556 -0.585177 1.242007 3 1 0 -1.013556 -0.585177 1.242007 4 7 0 0.000000 0.000000 -0.731286 5 1 0 0.000000 -0.950630 -1.096753 6 1 0 -0.823270 0.475315 -1.096753 7 1 0 0.000000 1.170354 1.242007 8 1 0 0.823270 0.475315 -1.096753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209534 0.000000 3 H 1.209534 2.027112 0.000000 4 N 1.667933 2.294257 2.294257 0.000000 5 H 2.244641 2.575005 2.575005 1.018461 0.000000 6 H 2.244641 3.157273 2.575005 1.018461 1.646539 7 H 1.209534 2.027112 2.027112 2.294257 3.157273 8 H 2.244641 2.575005 3.157273 1.018461 1.646539 6 7 8 6 H 0.000000 7 H 2.575005 0.000000 8 H 1.646539 2.575005 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.936647 2 1 0 1.013556 0.585177 -1.242007 3 1 0 -1.013556 0.585177 -1.242007 4 7 0 0.000000 0.000000 0.731286 5 1 0 0.000000 0.950630 1.096753 6 1 0 -0.823270 -0.475315 1.096753 7 1 0 0.000000 -1.170354 -1.242007 8 1 0 0.823270 -0.475315 1.096753 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5241732 17.5015042 17.5015042 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4412909122 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246910890 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2562281. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.34D-01 1.56D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.49D-03 1.59D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.32D-06 6.93D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.05D-08 3.71D-05. 9 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 7.22D-12 7.35D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 3.54D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 87 with 15 vectors. Isotropic polarizability for W= 0.000000 23.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41341 -6.67446 -0.94746 -0.54790 -0.54790 Alpha occ. eigenvalues -- -0.50380 -0.34690 -0.26698 -0.26698 Alpha virt. eigenvalues -- 0.02815 0.10585 0.10585 0.18578 0.22076 Alpha virt. eigenvalues -- 0.22076 0.24975 0.45495 0.45495 0.47857 Alpha virt. eigenvalues -- 0.65298 0.65298 0.66859 0.78885 0.80139 Alpha virt. eigenvalues -- 0.80139 0.88740 0.95670 0.95670 0.99993 Alpha virt. eigenvalues -- 1.18499 1.18499 1.44153 1.54892 1.54892 Alpha virt. eigenvalues -- 1.66085 1.76154 1.76154 2.00523 2.08667 Alpha virt. eigenvalues -- 2.18118 2.18118 2.27034 2.27034 2.29444 Alpha virt. eigenvalues -- 2.44331 2.44331 2.44888 2.69250 2.69250 Alpha virt. eigenvalues -- 2.72463 2.90673 2.90673 3.04120 3.16381 Alpha virt. eigenvalues -- 3.21953 3.21953 3.40201 3.40201 3.63685 Alpha virt. eigenvalues -- 4.11350 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41341 -6.67446 -0.94746 -0.54790 -0.54790 1 1 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 2 2S -0.00017 0.05631 0.03783 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.04741 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.04741 5 2PZ 0.00021 0.00146 0.04152 0.00000 0.00000 6 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.00182 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.00182 9 3PZ -0.00024 -0.00133 -0.00933 0.00000 0.00000 10 4XX 0.00000 -0.00921 -0.00343 0.00000 0.00078 11 4YY 0.00000 -0.00921 -0.00343 0.00000 -0.00078 12 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00730 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00730 16 2 H 1S 0.00004 -0.00063 0.00783 0.01747 0.01009 17 2S 0.00008 0.00507 0.00792 0.01675 0.00967 18 3PX -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 19 3PY -0.00001 -0.00015 -0.00067 -0.00059 0.00057 20 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 21 3 H 1S 0.00004 -0.00063 0.00783 -0.01747 0.01009 22 2S 0.00008 0.00507 0.00792 -0.01675 0.00967 23 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 24 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 25 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 26 4 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 27 2S 0.03475 0.00002 0.42800 0.00000 0.00000 28 2PX 0.00000 0.00000 0.00000 0.49485 0.00000 29 2PY 0.00000 0.00000 0.00000 0.00000 0.49485 30 2PZ 0.00085 0.00036 0.06395 0.00000 0.00000 31 3S 0.00450 0.00152 0.43475 0.00000 0.00000 32 3PX 0.00000 0.00000 0.00000 0.25308 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.25308 34 3PZ -0.00033 -0.00170 0.02085 0.00000 0.00000 35 4XX -0.00828 -0.00020 -0.00880 0.00000 -0.01243 36 4YY -0.00828 -0.00020 -0.00880 0.00000 0.01243 37 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.01945 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.01945 41 5 H 1S 0.00022 0.00012 0.13833 0.00000 0.27404 42 2S -0.00040 0.00134 0.01201 0.00000 0.15455 43 3PX 0.00000 0.00000 0.00000 0.01218 0.00000 44 3PY 0.00008 -0.00013 -0.01847 0.00000 -0.00935 45 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 46 6 H 1S 0.00022 0.00012 0.13833 -0.23733 -0.13702 47 2S -0.00040 0.00134 0.01201 -0.13385 -0.07728 48 3PX -0.00007 0.00011 0.01599 -0.00397 -0.00932 49 3PY -0.00004 0.00007 0.00923 -0.00932 0.00679 50 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 51 7 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02018 52 2S 0.00008 0.00507 0.00792 0.00000 -0.01934 53 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 54 3PY 0.00001 0.00030 0.00134 0.00000 -0.00045 55 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 56 8 H 1S 0.00022 0.00012 0.13833 0.23733 -0.13702 57 2S -0.00040 0.00134 0.01201 0.13385 -0.07728 58 3PX 0.00007 -0.00011 -0.01599 -0.00397 0.00932 59 3PY -0.00004 0.00007 0.00923 0.00932 0.00679 60 3PZ 0.00003 -0.00023 -0.00528 -0.00567 0.00327 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50380 -0.34690 -0.26698 -0.26698 0.02815 1 1 B 1S 0.16047 -0.09549 0.00000 0.00000 -0.01374 2 2S -0.24183 0.16413 0.00000 0.00000 0.01912 3 2PX 0.00000 0.00000 0.37444 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.37444 0.00000 5 2PZ -0.07399 -0.23502 0.00000 0.00000 -0.11806 6 3S -0.15354 0.13975 0.00000 0.00000 0.21157 7 3PX 0.00000 0.00000 0.15734 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15734 0.00000 9 3PZ -0.01273 -0.04991 0.00000 0.00000 -0.22375 10 4XX 0.00313 0.01771 0.00000 0.02099 -0.00123 11 4YY 0.00313 0.01771 0.00000 -0.02099 -0.00123 12 4ZZ -0.01028 -0.03163 0.00000 0.00000 -0.00569 13 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00598 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00598 0.00000 16 2 H 1S -0.10024 0.13726 0.23546 0.13594 0.01763 17 2S -0.07597 0.14663 0.27539 0.15900 -0.10502 18 3PX 0.00634 -0.00519 -0.00283 -0.00477 -0.00144 19 3PY 0.00366 -0.00300 -0.00477 0.00267 -0.00083 20 3PZ -0.00296 -0.00065 0.00429 0.00248 -0.00459 21 3 H 1S -0.10024 0.13726 -0.23546 0.13594 0.01763 22 2S -0.07597 0.14663 -0.27539 0.15900 -0.10502 23 3PX -0.00634 0.00519 -0.00283 0.00477 0.00144 24 3PY 0.00366 -0.00300 0.00477 0.00267 -0.00083 25 3PZ -0.00296 -0.00065 -0.00429 0.00248 -0.00459 26 4 N 1S 0.01264 0.05032 0.00000 0.00000 -0.13142 27 2S -0.02581 -0.12064 0.00000 0.00000 0.19936 28 2PX 0.00000 0.00000 -0.07187 0.00000 0.00000 29 2PY 0.00000 0.00000 0.00000 -0.07187 0.00000 30 2PZ 0.39111 0.38011 0.00000 0.00000 0.16047 31 3S -0.05280 -0.22884 0.00000 0.00000 1.77378 32 3PX 0.00000 0.00000 -0.02333 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 -0.02333 0.00000 34 3PZ 0.24649 0.25604 0.00000 0.00000 0.30130 35 4XX 0.00144 -0.00034 0.00000 0.00554 -0.04115 36 4YY 0.00144 -0.00034 0.00000 -0.00554 -0.04115 37 4ZZ -0.00292 0.01054 0.00000 0.00000 -0.02854 38 4XY 0.00000 0.00000 0.00640 0.00000 0.00000 39 4XZ 0.00000 0.00000 -0.01587 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 -0.01587 0.00000 41 5 H 1S 0.06600 0.04112 0.00000 -0.06624 -0.06478 42 2S 0.03294 0.06120 0.00000 -0.06971 -0.84322 43 3PX 0.00000 0.00000 -0.00172 0.00000 0.00000 44 3PY -0.00612 -0.00294 0.00000 0.00110 -0.01191 45 3PZ 0.00819 0.00995 0.00000 -0.00226 -0.00242 46 6 H 1S 0.06600 0.04112 0.05736 0.03312 -0.06478 47 2S 0.03294 0.06120 0.06037 0.03485 -0.84322 48 3PX 0.00530 0.00254 0.00039 0.00122 0.01031 49 3PY 0.00306 0.00147 0.00122 -0.00102 0.00595 50 3PZ 0.00819 0.00995 0.00196 0.00113 -0.00242 51 7 H 1S -0.10024 0.13726 0.00000 -0.27189 0.01763 52 2S -0.07597 0.14663 0.00000 -0.31799 -0.10502 53 3PX 0.00000 0.00000 0.00543 0.00000 0.00000 54 3PY -0.00732 0.00599 0.00000 -0.00558 0.00167 55 3PZ -0.00296 -0.00065 0.00000 -0.00496 -0.00459 56 8 H 1S 0.06600 0.04112 -0.05736 0.03312 -0.06478 57 2S 0.03294 0.06120 -0.06037 0.03485 -0.84322 58 3PX -0.00530 -0.00254 0.00039 -0.00122 -0.01031 59 3PY 0.00306 0.00147 -0.00122 -0.00102 0.00595 60 3PZ 0.00819 0.00995 -0.00196 0.00113 -0.00242 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10585 0.10585 0.18578 0.22076 0.22076 1 1 B 1S 0.00000 0.00000 -0.03339 0.00000 0.00000 2 2S 0.00000 0.00000 0.02400 0.00000 0.00000 3 2PX 0.03243 0.00000 0.00000 0.00000 0.30250 4 2PY 0.00000 -0.03243 0.00000 0.30250 0.00000 5 2PZ 0.00000 0.00000 0.36085 0.00000 0.00000 6 3S 0.00000 0.00000 0.17244 0.00000 0.00000 7 3PX -0.14060 0.00000 0.00000 0.00000 1.89459 8 3PY 0.00000 0.14060 0.00000 1.89459 0.00000 9 3PZ 0.00000 0.00000 1.36364 0.00000 0.00000 10 4XX 0.00000 -0.00414 0.01405 -0.01682 0.00000 11 4YY 0.00000 0.00414 0.01405 0.01682 0.00000 12 4ZZ 0.00000 0.00000 -0.00818 0.00000 0.00000 13 4XY 0.00478 0.00000 0.00000 0.00000 -0.01942 14 4XZ 0.00618 0.00000 0.00000 0.00000 0.01425 15 4YZ 0.00000 -0.00618 0.00000 0.01425 0.00000 16 2 H 1S -0.00631 0.00364 0.04514 -0.05211 -0.09026 17 2S 0.02374 -0.01370 0.31356 -0.94788 -1.64178 18 3PX -0.00084 -0.00075 0.00338 -0.00747 0.00429 19 3PY 0.00075 0.00172 0.00195 0.01292 -0.00747 20 3PZ 0.00310 -0.00179 0.01322 0.00009 0.00015 21 3 H 1S 0.00631 0.00364 0.04514 -0.05211 0.09026 22 2S -0.02374 -0.01370 0.31356 -0.94788 1.64178 23 3PX -0.00084 0.00075 -0.00338 0.00747 0.00429 24 3PY -0.00075 0.00172 0.00195 0.01292 0.00747 25 3PZ -0.00310 -0.00179 0.01322 0.00009 -0.00015 26 4 N 1S 0.00000 0.00000 0.02422 0.00000 0.00000 27 2S 0.00000 0.00000 -0.04956 0.00000 0.00000 28 2PX 0.41466 0.00000 0.00000 0.00000 -0.00565 29 2PY 0.00000 -0.41466 0.00000 -0.00565 0.00000 30 2PZ 0.00000 0.00000 0.33398 0.00000 0.00000 31 3S 0.00000 0.00000 -0.18020 0.00000 0.00000 32 3PX 0.99895 0.00000 0.00000 0.00000 -0.19374 33 3PY 0.00000 -0.99895 0.00000 -0.19374 0.00000 34 3PZ 0.00000 0.00000 0.80288 0.00000 0.00000 35 4XX 0.00000 -0.01255 -0.00650 0.00182 0.00000 36 4YY 0.00000 0.01255 -0.00650 -0.00182 0.00000 37 4ZZ 0.00000 0.00000 0.03143 0.00000 0.00000 38 4XY 0.01450 0.00000 0.00000 0.00000 0.00210 39 4XZ -0.00070 0.00000 0.00000 0.00000 -0.03559 40 4YZ 0.00000 0.00070 0.00000 -0.03559 0.00000 41 5 H 1S 0.00000 0.13872 -0.04232 -0.05451 0.00000 42 2S 0.00000 1.57223 -0.43339 -0.10359 0.00000 43 3PX 0.00816 0.00000 0.00000 0.00000 -0.00142 44 3PY 0.00000 0.00462 -0.00205 -0.00099 0.00000 45 3PZ 0.00000 0.00571 0.00400 -0.01850 0.00000 46 6 H 1S 0.12013 -0.06936 -0.04232 0.02725 0.04721 47 2S 1.36160 -0.78612 -0.43339 0.05180 0.08971 48 3PX -0.00143 0.00554 0.00177 0.00018 -0.00110 49 3PY -0.00554 -0.00497 0.00102 -0.00131 0.00018 50 3PZ 0.00495 -0.00286 0.00400 0.00925 0.01602 51 7 H 1S 0.00000 -0.00728 0.04514 0.10422 0.00000 52 2S 0.00000 0.02741 0.31356 1.89576 0.00000 53 3PX -0.00215 0.00000 0.00000 0.00000 0.01723 54 3PY 0.00000 0.00041 -0.00390 -0.00003 0.00000 55 3PZ 0.00000 0.00358 0.01322 -0.00017 0.00000 56 8 H 1S -0.12013 -0.06936 -0.04232 0.02725 -0.04721 57 2S -1.36160 -0.78612 -0.43339 0.05180 -0.08971 58 3PX -0.00143 -0.00554 -0.00177 -0.00018 -0.00110 59 3PY 0.00554 -0.00497 0.00102 -0.00131 -0.00018 60 3PZ -0.00495 -0.00286 0.00400 0.00925 -0.01602 16 17 18 19 20 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.24975 0.45495 0.45495 0.47857 0.65298 1 1 B 1S -0.19474 0.00000 0.00000 0.00089 0.00000 2 2S 0.29671 0.00000 0.00000 -0.21446 0.00000 3 2PX 0.00000 -0.99389 0.00000 0.00000 0.20809 4 2PY 0.00000 0.00000 -0.99389 0.00000 0.00000 5 2PZ 0.02100 0.00000 0.00000 -1.11184 0.00000 6 3S 3.14071 0.00000 0.00000 0.42875 0.00000 7 3PX 0.00000 1.35986 0.00000 0.00000 -1.04397 8 3PY 0.00000 0.00000 1.35986 0.00000 0.00000 9 3PZ 0.04152 0.00000 0.00000 1.28526 0.00000 10 4XX 0.03484 0.00000 -0.03352 -0.00089 0.00000 11 4YY 0.03484 0.00000 0.03352 -0.00089 0.00000 12 4ZZ 0.03514 0.00000 0.00000 -0.02945 0.00000 13 4XY 0.00000 -0.03870 0.00000 0.00000 0.02213 14 4XZ 0.00000 0.01365 0.00000 0.00000 0.13385 15 4YZ 0.00000 0.00000 0.01365 0.00000 0.00000 16 2 H 1S 0.00267 -0.21837 -0.12608 0.08524 -0.10949 17 2S -1.37844 -0.07871 -0.04544 -0.07323 0.56186 18 3PX -0.00370 0.02938 0.01500 -0.00959 -0.01471 19 3PY -0.00214 0.01500 0.01205 -0.00553 0.00255 20 3PZ -0.00062 -0.00960 -0.00554 -0.00751 0.03834 21 3 H 1S 0.00267 0.21837 -0.12608 0.08524 0.10949 22 2S -1.37844 0.07871 -0.04544 -0.07323 -0.56186 23 3PX 0.00370 0.02938 -0.01500 0.00959 -0.01471 24 3PY -0.00214 -0.01500 0.01205 -0.00553 -0.00255 25 3PZ -0.00062 0.00960 -0.00554 -0.00751 -0.03834 26 4 N 1S 0.04556 0.00000 0.00000 -0.00822 0.00000 27 2S -0.07637 0.00000 0.00000 0.15544 0.00000 28 2PX 0.00000 0.05607 0.00000 0.00000 -0.38445 29 2PY 0.00000 0.00000 0.05607 0.00000 0.00000 30 2PZ 0.08991 0.00000 0.00000 -0.05147 0.00000 31 3S -0.59438 0.00000 0.00000 -0.50743 0.00000 32 3PX 0.00000 -0.06502 0.00000 0.00000 1.17241 33 3PY 0.00000 0.00000 -0.06502 0.00000 0.00000 34 3PZ 0.54073 0.00000 0.00000 -0.09198 0.00000 35 4XX 0.00357 0.00000 0.03141 0.07586 0.00000 36 4YY 0.00357 0.00000 -0.03141 0.07586 0.00000 37 4ZZ 0.04100 0.00000 0.00000 -0.10746 0.00000 38 4XY 0.00000 0.03627 0.00000 0.00000 0.15758 39 4XZ 0.00000 -0.02224 0.00000 0.00000 -0.08013 40 4YZ 0.00000 0.00000 -0.02224 0.00000 0.00000 41 5 H 1S -0.00702 0.00000 -0.14155 0.11982 0.00000 42 2S -0.04224 0.00000 -0.10804 -0.16119 0.00000 43 3PX 0.00000 0.01614 0.00000 0.00000 0.06575 44 3PY 0.00587 0.00000 -0.00961 0.01538 0.00000 45 3PZ 0.00772 0.00000 -0.02900 -0.03039 0.00000 46 6 H 1S -0.00702 0.12259 0.07078 0.11982 0.61468 47 2S -0.04224 0.09357 0.05402 -0.16119 -0.20538 48 3PX -0.00509 -0.00317 -0.01115 -0.01332 0.02388 49 3PY -0.00294 -0.01115 0.00971 -0.00769 -0.02417 50 3PZ 0.00772 0.02512 0.01450 -0.03039 -0.00480 51 7 H 1S 0.00267 0.00000 0.25216 0.08524 0.00000 52 2S -1.37844 0.00000 0.09089 -0.07323 0.00000 53 3PX 0.00000 0.00339 0.00000 0.00000 -0.01913 54 3PY 0.00428 0.00000 0.03804 0.01107 0.00000 55 3PZ -0.00062 0.00000 0.01108 -0.00751 0.00000 56 8 H 1S -0.00702 -0.12259 0.07078 0.11982 -0.61468 57 2S -0.04224 -0.09357 0.05402 -0.16119 0.20538 58 3PX 0.00509 -0.00317 0.01115 0.01332 0.02388 59 3PY -0.00294 0.01115 0.00971 -0.00769 0.02417 60 3PZ 0.00772 -0.02512 0.01450 -0.03039 0.00480 21 22 23 24 25 (E)--V (A1)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.65298 0.66859 0.78885 0.80139 0.80139 1 1 B 1S 0.00000 -0.10337 -0.05778 0.00000 0.00000 2 2S 0.00000 -1.00606 -0.75873 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.09649 0.00000 4 2PY 0.20809 0.00000 0.00000 0.00000 0.09649 5 2PZ 0.00000 0.05293 -0.26086 0.00000 0.00000 6 3S 0.00000 2.33995 2.22679 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.06895 0.00000 8 3PY -1.04397 0.00000 0.00000 0.00000 -0.06895 9 3PZ 0.00000 -0.47280 0.59538 0.00000 0.00000 10 4XX 0.01917 -0.03201 -0.09009 0.00000 0.02467 11 4YY -0.01917 -0.03201 -0.09009 0.00000 -0.02467 12 4ZZ 0.00000 -0.19782 0.13247 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.02848 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00259 0.00000 15 4YZ 0.13385 0.00000 0.00000 0.00000 0.00259 16 2 H 1S -0.06321 -0.21639 -0.25774 -0.09107 0.05258 17 2S 0.32439 -0.58946 -0.28073 0.02862 -0.01652 18 3PX 0.00255 -0.00397 -0.01327 0.00250 0.00042 19 3PY -0.01765 -0.00229 -0.00766 -0.00042 -0.00299 20 3PZ 0.02214 0.01375 -0.00523 0.02490 -0.01437 21 3 H 1S -0.06321 -0.21639 -0.25774 0.09107 0.05258 22 2S 0.32439 -0.58946 -0.28073 -0.02862 -0.01652 23 3PX -0.00255 0.00397 0.01327 0.00250 -0.00042 24 3PY -0.01765 -0.00229 -0.00766 0.00042 -0.00299 25 3PZ 0.02214 0.01375 -0.00523 -0.02490 -0.01437 26 4 N 1S 0.00000 0.02549 -0.04288 0.00000 0.00000 27 2S 0.00000 -0.15096 0.56188 0.00000 0.00000 28 2PX 0.00000 0.00000 0.00000 -0.85577 0.00000 29 2PY -0.38445 0.00000 0.00000 0.00000 0.85577 30 2PZ 0.00000 0.70000 0.03012 0.00000 0.00000 31 3S 0.00000 -0.22953 -1.26339 0.00000 0.00000 32 3PX 0.00000 0.00000 0.00000 1.54199 0.00000 33 3PY 1.17241 0.00000 0.00000 0.00000 -1.54199 34 3PZ 0.00000 -0.97317 0.61443 0.00000 0.00000 35 4XX 0.13647 0.01022 -0.02226 0.00000 0.15397 36 4YY -0.13647 0.01022 -0.02226 0.00000 -0.15397 37 4ZZ 0.00000 -0.09724 0.14365 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 -0.17779 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.12931 0.00000 40 4YZ -0.08013 0.00000 0.00000 0.00000 -0.12931 41 5 H 1S -0.70977 0.18912 -0.54922 0.00000 -0.48187 42 2S 0.23715 0.04835 0.26616 0.00000 1.64305 43 3PX 0.00000 0.00000 0.00000 -0.03404 0.00000 44 3PY 0.00992 -0.00337 -0.07788 0.00000 -0.14387 45 3PZ 0.00554 -0.03250 -0.00986 0.00000 -0.06624 46 6 H 1S 0.35488 0.18912 -0.54922 -0.41731 0.24094 47 2S -0.11858 0.04835 0.26616 1.42292 -0.82152 48 3PX -0.02417 0.00292 0.06745 0.09939 -0.07704 49 3PY 0.05179 0.00168 0.03894 0.07704 -0.01044 50 3PZ -0.00277 -0.03250 -0.00986 -0.05737 0.03312 51 7 H 1S 0.12643 -0.21639 -0.25774 0.00000 -0.10516 52 2S -0.64878 -0.58946 -0.28073 0.00000 0.03305 53 3PX 0.00000 0.00000 0.00000 0.00323 0.00000 54 3PY -0.01323 0.00458 0.01532 0.00000 -0.00226 55 3PZ -0.04427 0.01375 -0.00523 0.00000 0.02875 56 8 H 1S 0.35488 0.18912 -0.54922 0.41731 0.24094 57 2S -0.11858 0.04835 0.26616 -1.42292 -0.82152 58 3PX 0.02417 -0.00292 -0.06745 0.09939 0.07704 59 3PY 0.05179 0.00168 0.03894 -0.07704 -0.01044 60 3PZ -0.00277 -0.03250 -0.00986 0.05737 0.03312 26 27 28 29 30 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.88740 0.95670 0.95670 0.99993 1.18499 1 1 B 1S -0.08728 0.00000 0.00000 0.02246 0.00000 2 2S -1.38905 0.00000 0.00000 -1.68214 0.00000 3 2PX 0.00000 0.00000 0.59860 0.00000 -0.07507 4 2PY 0.00000 -0.59860 0.00000 0.00000 0.00000 5 2PZ -0.03170 0.00000 0.00000 0.29500 0.00000 6 3S 4.21883 0.00000 0.00000 4.49013 0.00000 7 3PX 0.00000 0.00000 -1.33550 0.00000 0.10882 8 3PY 0.00000 1.33550 0.00000 0.00000 0.00000 9 3PZ 0.85633 0.00000 0.00000 -0.31910 0.00000 10 4XX -0.06591 0.33025 0.00000 0.13221 0.00000 11 4YY -0.06591 -0.33025 0.00000 0.13221 0.00000 12 4ZZ 0.08357 0.00000 0.00000 -0.17522 0.00000 13 4XY 0.00000 0.00000 -0.38134 0.00000 0.27211 14 4XZ 0.00000 0.00000 0.16824 0.00000 0.57160 15 4YZ 0.00000 -0.16824 0.00000 0.00000 0.00000 16 2 H 1S -0.19532 0.40972 -0.70966 0.57125 0.06712 17 2S -0.67333 -0.88653 1.53552 -1.61205 -0.07765 18 3PX 0.00027 0.04988 -0.03906 0.04917 0.00660 19 3PY 0.00016 -0.01853 -0.04988 0.02839 0.06002 20 3PZ -0.00312 -0.00625 0.01082 0.00291 0.09203 21 3 H 1S -0.19532 0.40972 0.70966 0.57125 -0.06712 22 2S -0.67333 -0.88653 -1.53552 -1.61205 0.07765 23 3PX -0.00027 -0.04988 -0.03906 -0.04917 0.00660 24 3PY 0.00016 -0.01853 0.04988 0.02839 -0.06002 25 3PZ -0.00312 -0.00625 -0.01082 0.00291 -0.09203 26 4 N 1S 0.01410 0.00000 0.00000 -0.01120 0.00000 27 2S -0.73979 0.00000 0.00000 0.30357 0.00000 28 2PX 0.00000 0.00000 0.14350 0.00000 0.07813 29 2PY 0.00000 -0.14350 0.00000 0.00000 0.00000 30 2PZ -0.63379 0.00000 0.00000 -0.10365 0.00000 31 3S 1.37455 0.00000 0.00000 -0.90063 0.00000 32 3PX 0.00000 0.00000 -0.38938 0.00000 -0.31023 33 3PY 0.00000 0.38938 0.00000 0.00000 0.00000 34 3PZ 1.96995 0.00000 0.00000 0.38019 0.00000 35 4XX -0.04591 0.04937 0.00000 0.03864 0.00000 36 4YY -0.04591 -0.04937 0.00000 0.03864 0.00000 37 4ZZ -0.11958 0.00000 0.00000 -0.00986 0.00000 38 4XY 0.00000 0.00000 -0.05701 0.00000 -0.25609 39 4XZ 0.00000 0.00000 -0.07118 0.00000 -0.37135 40 4YZ 0.00000 0.07118 0.00000 0.00000 0.00000 41 5 H 1S 0.13062 -0.09203 0.00000 -0.11526 0.00000 42 2S -1.08066 -0.31751 0.00000 0.07449 0.00000 43 3PX 0.00000 0.00000 -0.04127 0.00000 -0.18982 44 3PY 0.06838 0.02120 0.00000 -0.01532 0.00000 45 3PZ 0.01331 -0.00419 0.00000 -0.02323 0.00000 46 6 H 1S 0.13062 0.04602 -0.07970 -0.11526 -0.08113 47 2S -1.08066 0.15875 -0.27497 0.07449 -0.10730 48 3PX -0.05922 -0.00869 -0.02621 0.01327 -0.01979 49 3PY -0.03419 0.03625 0.00869 0.00766 0.09816 50 3PZ 0.01331 0.00210 -0.00363 -0.02323 0.11182 51 7 H 1S -0.19532 -0.81944 0.00000 0.57125 0.00000 52 2S -0.67333 1.77307 0.00000 -1.61205 0.00000 53 3PX 0.00000 0.00000 0.04733 0.00000 -0.09737 54 3PY -0.00031 0.06785 0.00000 -0.05677 0.00000 55 3PZ -0.00312 0.01249 0.00000 0.00291 0.00000 56 8 H 1S 0.13062 0.04602 0.07970 -0.11526 0.08113 57 2S -1.08066 0.15875 0.27497 0.07449 0.10730 58 3PX 0.05922 0.00869 -0.02621 -0.01327 -0.01979 59 3PY -0.03419 0.03625 -0.00869 0.00766 -0.09816 60 3PZ 0.01331 0.00210 0.00363 -0.02323 -0.11182 31 32 33 34 35 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 1.18499 1.44153 1.54892 1.54892 1.66085 1 1 B 1S 0.00000 0.08793 0.00000 0.00000 0.00353 2 2S 0.00000 0.46503 0.00000 0.00000 -0.76204 3 2PX 0.00000 0.00000 -0.01290 0.00000 0.00000 4 2PY -0.07507 0.00000 0.00000 -0.01290 0.00000 5 2PZ 0.00000 -0.39790 0.00000 0.00000 -0.07777 6 3S 0.00000 -2.99275 0.00000 0.00000 1.62370 7 3PX 0.00000 0.00000 -0.58604 0.00000 0.00000 8 3PY 0.10882 0.00000 0.00000 -0.58604 0.00000 9 3PZ 0.00000 -0.78048 0.00000 0.00000 0.58213 10 4XX 0.23565 -0.02007 0.00000 -0.25958 -0.34326 11 4YY -0.23565 -0.02007 0.00000 0.25958 -0.34326 12 4ZZ 0.00000 -0.02579 0.00000 0.00000 0.87989 13 4XY 0.00000 0.00000 -0.29973 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.47548 0.00000 0.00000 15 4YZ 0.57160 0.00000 0.00000 -0.47548 0.00000 16 2 H 1S 0.03875 0.21637 0.12781 0.07379 0.27612 17 2S -0.04483 0.41985 0.21032 0.12143 -0.42673 18 3PX 0.06002 0.00961 -0.01563 -0.03301 0.04111 19 3PY -0.06271 0.00555 -0.03301 0.02249 0.02374 20 3PZ 0.05313 -0.02649 -0.19244 -0.11110 -0.08123 21 3 H 1S 0.03875 0.21637 -0.12781 0.07379 0.27612 22 2S -0.04483 0.41985 -0.21032 0.12143 -0.42673 23 3PX -0.06002 -0.00961 -0.01563 0.03301 -0.04111 24 3PY -0.06271 0.00555 0.03301 0.02249 0.02374 25 3PZ 0.05313 -0.02649 0.19244 -0.11110 -0.08123 26 4 N 1S 0.00000 -0.12504 0.00000 0.00000 0.08453 27 2S 0.00000 -1.67459 0.00000 0.00000 0.20687 28 2PX 0.00000 0.00000 -0.13437 0.00000 0.00000 29 2PY 0.07813 0.00000 0.00000 -0.13437 0.00000 30 2PZ 0.00000 0.33088 0.00000 0.00000 0.26105 31 3S 0.00000 4.73141 0.00000 0.00000 -1.56602 32 3PX 0.00000 0.00000 0.66221 0.00000 0.00000 33 3PY -0.31023 0.00000 0.00000 0.66221 0.00000 34 3PZ 0.00000 -0.89677 0.00000 0.00000 -0.02170 35 4XX -0.22178 -0.25745 0.00000 -0.21491 -0.07752 36 4YY 0.22178 -0.25745 0.00000 0.21491 -0.07752 37 4ZZ 0.00000 -0.27568 0.00000 0.00000 0.48614 38 4XY 0.00000 0.00000 -0.24816 0.00000 0.00000 39 4XZ 0.00000 0.00000 -0.42376 0.00000 0.00000 40 4YZ -0.37135 0.00000 0.00000 -0.42376 0.00000 41 5 H 1S 0.09368 -0.52018 0.00000 -0.18272 0.28362 42 2S 0.12390 -0.26046 0.00000 -0.14739 0.02247 43 3PX 0.00000 0.00000 -0.09431 0.00000 0.00000 44 3PY 0.03688 -0.01748 0.00000 0.13169 0.03278 45 3PZ -0.12912 -0.01930 0.00000 -0.31085 0.06943 46 6 H 1S -0.04684 -0.52018 0.15824 0.09136 0.28362 47 2S -0.06195 -0.26046 0.12765 0.07370 0.02247 48 3PX 0.09816 0.01513 0.07519 0.09786 -0.02839 49 3PY -0.13314 0.00874 0.09786 -0.03781 -0.01639 50 3PZ 0.06456 -0.01930 0.26920 0.15542 0.06943 51 7 H 1S -0.07751 0.21637 0.00000 -0.14759 0.27612 52 2S 0.08967 0.41985 0.00000 -0.24285 -0.42673 53 3PX 0.00000 0.00000 0.04155 0.00000 0.00000 54 3PY 0.04125 -0.01110 0.00000 -0.03469 -0.04747 55 3PZ -0.10626 -0.02649 0.00000 0.22221 -0.08123 56 8 H 1S -0.04684 -0.52018 -0.15824 0.09136 0.28362 57 2S -0.06195 -0.26046 -0.12765 0.07370 0.02247 58 3PX -0.09816 -0.01513 0.07519 -0.09786 0.02839 59 3PY -0.13314 0.00874 -0.09786 -0.03781 -0.01639 60 3PZ 0.06456 -0.01930 -0.26920 0.15542 0.06943 36 37 38 39 40 (E)--V (E)--V (A2)--V (A2)--V (E)--V Eigenvalues -- 1.76154 1.76154 2.00523 2.08667 2.18118 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.12985 0.00000 0.00000 0.00000 -0.03453 4 2PY 0.00000 0.12985 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.39418 0.00000 0.00000 0.00000 -0.28451 8 3PY 0.00000 0.39418 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.64081 0.00000 0.00000 0.00000 11 4YY 0.00000 -0.64081 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.73994 0.00000 0.00000 0.00000 -0.08514 14 4XZ -0.40687 0.00000 0.00000 0.00000 -0.15703 15 4YZ 0.00000 -0.40687 0.00000 0.00000 0.00000 16 2 H 1S -0.64294 -0.37120 0.00000 0.00000 0.02536 17 2S 0.14431 0.08332 0.00000 0.00000 0.10490 18 3PX -0.20638 0.00101 -0.00065 -0.28908 -0.03153 19 3PY 0.00101 -0.20755 0.00112 0.50071 0.01390 20 3PZ -0.04542 -0.02622 0.00000 0.00000 0.07956 21 3 H 1S 0.64294 -0.37120 0.00000 0.00000 -0.02536 22 2S -0.14431 0.08332 0.00000 0.00000 -0.10490 23 3PX -0.20638 -0.00101 -0.00065 -0.28908 -0.03153 24 3PY -0.00101 -0.20755 -0.00112 -0.50071 -0.01390 25 3PZ 0.04542 -0.02622 0.00000 0.00000 -0.07956 26 4 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 0.00000 0.00000 0.00000 0.00000 28 2PX 0.01767 0.00000 0.00000 0.00000 -0.24243 29 2PY 0.00000 0.01767 0.00000 0.00000 0.00000 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PX -0.12549 0.00000 0.00000 0.00000 0.86444 33 3PY 0.00000 -0.12549 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XX 0.00000 0.02478 0.00000 0.00000 0.00000 36 4YY 0.00000 -0.02478 0.00000 0.00000 0.00000 37 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 4XY 0.02861 0.00000 0.00000 0.00000 -0.61783 39 4XZ -0.01363 0.00000 0.00000 0.00000 0.38228 40 4YZ 0.00000 -0.01363 0.00000 0.00000 0.00000 41 5 H 1S 0.00000 0.05801 0.00000 0.00000 0.00000 42 2S 0.00000 -0.02618 0.00000 0.00000 0.00000 43 3PX -0.02877 0.00000 0.58645 -0.00132 -0.22279 44 3PY 0.00000 0.01999 0.00000 0.00000 0.00000 45 3PZ 0.00000 -0.08341 0.00000 0.00000 0.00000 46 6 H 1S -0.05024 -0.02901 0.00000 0.00000 0.61623 47 2S 0.02267 0.01309 0.00000 0.00000 -0.05560 48 3PX 0.00780 0.02111 -0.29322 0.00066 -0.35376 49 3PY 0.02111 -0.01658 0.50788 -0.00115 -0.07561 50 3PZ 0.07224 0.04171 0.00000 0.00000 -0.02506 51 7 H 1S 0.00000 0.74241 0.00000 0.00000 0.00000 52 2S 0.00000 -0.16664 0.00000 0.00000 0.00000 53 3PX -0.20814 0.00000 0.00130 0.57817 -0.05561 54 3PY 0.00000 -0.20580 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.05245 0.00000 0.00000 0.00000 56 8 H 1S 0.05024 -0.02901 0.00000 0.00000 -0.61623 57 2S -0.02267 0.01309 0.00000 0.00000 0.05560 58 3PX 0.00780 -0.02111 -0.29322 0.00066 -0.35376 59 3PY -0.02111 -0.01658 -0.50788 0.00115 0.07561 60 3PZ -0.07224 0.04171 0.00000 0.00000 0.02506 41 42 43 44 45 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.18118 2.27034 2.27034 2.29444 2.44331 1 1 B 1S 0.00000 0.00000 0.00000 -0.09076 0.00000 2 2S 0.00000 0.00000 0.00000 0.25096 0.00000 3 2PX 0.00000 0.08810 0.00000 0.00000 -0.14086 4 2PY -0.03453 0.00000 -0.08810 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.64748 0.00000 6 3S 0.00000 0.00000 0.00000 2.00727 0.00000 7 3PX 0.00000 -0.29872 0.00000 0.00000 -0.44396 8 3PY -0.28451 0.00000 0.29872 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.80072 0.00000 10 4XX -0.07374 0.00000 0.00087 -0.42722 0.00000 11 4YY 0.07374 0.00000 -0.00087 -0.42722 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.67581 0.00000 13 4XY 0.00000 -0.00101 0.00000 0.00000 0.16257 14 4XZ 0.00000 -0.15460 0.00000 0.00000 -0.45277 15 4YZ -0.15703 0.00000 0.15460 0.00000 0.00000 16 2 H 1S 0.01464 -0.07911 0.04567 0.06988 -0.07889 17 2S 0.06057 0.25488 -0.14716 -0.32736 0.28265 18 3PX 0.01390 0.11194 0.00440 0.02920 0.13760 19 3PY -0.04758 -0.00440 -0.11702 0.01686 -0.18533 20 3PZ 0.04594 0.45469 -0.26252 -0.16122 0.38527 21 3 H 1S 0.01464 0.07911 0.04567 0.06988 0.07889 22 2S 0.06057 -0.25488 -0.14716 -0.32736 -0.28265 23 3PX -0.01390 0.11194 -0.00440 -0.02920 0.13760 24 3PY -0.04758 0.00440 -0.11702 0.01686 0.18533 25 3PZ 0.04594 -0.45469 -0.26252 -0.16122 -0.38527 26 4 N 1S 0.00000 0.00000 0.00000 0.06444 0.00000 27 2S 0.00000 0.00000 0.00000 0.27954 0.00000 28 2PX 0.00000 0.04769 0.00000 0.00000 0.04723 29 2PY -0.24243 0.00000 -0.04769 0.00000 0.00000 30 2PZ 0.00000 0.00000 0.00000 -0.09315 0.00000 31 3S 0.00000 0.00000 0.00000 -1.53063 0.00000 32 3PX 0.00000 -0.31971 0.00000 0.00000 0.57749 33 3PY 0.86444 0.00000 0.31971 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 1.59822 0.00000 35 4XX -0.53506 0.00000 0.08549 0.43257 0.00000 36 4YY 0.53506 0.00000 -0.08549 0.43257 0.00000 37 4ZZ 0.00000 0.00000 0.00000 -0.74636 0.00000 38 4XY 0.00000 -0.09872 0.00000 0.00000 0.13670 39 4XZ 0.00000 0.34081 0.00000 0.00000 -0.34111 40 4YZ 0.38228 0.00000 -0.34081 0.00000 0.00000 41 5 H 1S -0.71156 0.00000 0.06674 -0.07913 0.00000 42 2S 0.06420 0.00000 -0.24549 -0.14080 0.00000 43 3PX 0.00000 0.27046 0.00000 0.00000 -0.39269 44 3PY -0.39741 0.00000 -0.20602 -0.03120 0.00000 45 3PZ 0.02894 0.00000 0.54176 -0.28319 0.00000 46 6 H 1S 0.35578 0.05780 -0.03337 -0.07913 0.03618 47 2S -0.03210 -0.21260 0.12275 -0.14080 0.20054 48 3PX -0.07561 0.22213 0.02790 0.02702 -0.10874 49 3PY -0.26645 -0.02790 -0.25435 0.01560 0.16394 50 3PZ -0.01447 0.46918 -0.27088 -0.28319 -0.27602 51 7 H 1S -0.02929 0.00000 -0.09135 0.06988 0.00000 52 2S -0.12113 0.00000 0.29431 -0.32736 0.00000 53 3PX 0.00000 0.11956 0.00000 0.00000 0.45861 54 3PY -0.02350 0.00000 -0.10940 -0.03371 0.00000 55 3PZ -0.09187 0.00000 0.52504 -0.16122 0.00000 56 8 H 1S 0.35578 -0.05780 -0.03337 -0.07913 -0.03618 57 2S -0.03210 0.21260 0.12275 -0.14080 -0.20054 58 3PX 0.07561 0.22213 -0.02790 -0.02702 -0.10874 59 3PY -0.26645 0.02790 -0.25435 0.01560 -0.16394 60 3PZ -0.01447 -0.46918 -0.27088 -0.28319 0.27602 46 47 48 49 50 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.44331 2.44888 2.69250 2.69250 2.72463 1 1 B 1S 0.00000 0.00124 0.00000 0.00000 -0.01078 2 2S 0.00000 0.23519 0.00000 0.00000 0.23170 3 2PX 0.00000 0.00000 -0.09995 0.00000 0.00000 4 2PY -0.14086 0.00000 0.00000 -0.09995 0.00000 5 2PZ 0.00000 -0.06359 0.00000 0.00000 0.00378 6 3S 0.00000 -0.30993 0.00000 0.00000 0.18603 7 3PX 0.00000 0.00000 -0.37422 0.00000 0.00000 8 3PY -0.44396 0.00000 0.00000 -0.37422 0.00000 9 3PZ 0.00000 -0.42320 0.00000 0.00000 0.07158 10 4XX 0.14079 -0.20877 0.00000 0.38865 -0.07684 11 4YY -0.14079 -0.20877 0.00000 -0.38865 -0.07684 12 4ZZ 0.00000 0.39023 0.00000 0.00000 -0.21782 13 4XY 0.00000 0.00000 0.44878 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.43744 0.00000 0.00000 15 4YZ -0.45277 0.00000 0.00000 0.43744 0.00000 16 2 H 1S -0.04555 0.06269 -0.06644 -0.03836 -0.02198 17 2S 0.16319 -0.03388 0.32851 0.18967 0.03561 18 3PX -0.18533 0.16743 0.00670 -0.40784 -0.03186 19 3PY 0.35161 0.09667 -0.40784 0.47763 -0.01840 20 3PZ 0.22244 0.56962 -0.28718 -0.16580 0.07833 21 3 H 1S -0.04555 0.06269 0.06644 -0.03836 -0.02198 22 2S 0.16319 -0.03388 -0.32851 0.18967 0.03561 23 3PX 0.18533 -0.16743 0.00670 0.40784 0.03186 24 3PY 0.35161 0.09667 0.40784 0.47763 -0.01840 25 3PZ 0.22244 0.56962 0.28718 -0.16580 0.07833 26 4 N 1S 0.00000 -0.01384 0.00000 0.00000 -0.02849 27 2S 0.00000 -0.05343 0.00000 0.00000 0.05452 28 2PX 0.00000 0.00000 -0.11951 0.00000 0.00000 29 2PY 0.04723 0.00000 0.00000 -0.11951 0.00000 30 2PZ 0.00000 0.03569 0.00000 0.00000 -0.01468 31 3S 0.00000 0.35463 0.00000 0.00000 0.37256 32 3PX 0.00000 0.00000 -0.21982 0.00000 0.00000 33 3PY 0.57749 0.00000 0.00000 -0.21982 0.00000 34 3PZ 0.00000 -0.07112 0.00000 0.00000 0.69114 35 4XX 0.11839 0.05723 0.00000 -0.13123 -0.38601 36 4YY -0.11839 0.05723 0.00000 0.13123 -0.38601 37 4ZZ 0.00000 -0.26554 0.00000 0.00000 0.61834 38 4XY 0.00000 0.00000 -0.15153 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.04752 0.00000 0.00000 40 4YZ -0.34111 0.00000 0.00000 0.04752 0.00000 41 5 H 1S -0.04177 -0.05080 0.00000 -0.00120 -0.00269 42 2S -0.23156 0.04795 0.00000 0.24821 -0.18845 43 3PX 0.00000 0.00000 0.22449 0.00000 0.00000 44 3PY -0.01409 -0.02206 0.00000 -0.12586 0.27184 45 3PZ 0.31872 0.01097 0.00000 -0.14004 -0.58595 46 6 H 1S 0.02089 -0.05080 0.00104 0.00060 -0.00269 47 2S 0.11578 0.04795 -0.21495 -0.12410 -0.18845 48 3PX 0.16394 0.01911 -0.03828 -0.15171 -0.23542 49 3PY -0.29804 0.01103 -0.15171 0.13690 -0.13592 50 3PZ -0.15936 0.01097 0.12128 0.07002 -0.58595 51 7 H 1S 0.09110 0.06269 0.00000 0.07672 -0.02198 52 2S -0.32637 -0.03388 0.00000 -0.37933 0.03561 53 3PX 0.00000 0.00000 0.71310 0.00000 0.00000 54 3PY 0.03060 -0.19333 0.00000 -0.22877 0.03679 55 3PZ -0.44487 0.56962 0.00000 0.33160 0.07833 56 8 H 1S 0.02089 -0.05080 -0.00104 0.00060 -0.00269 57 2S 0.11578 0.04795 0.21495 -0.12410 -0.18845 58 3PX -0.16394 -0.01911 -0.03828 0.15171 0.23542 59 3PY -0.29804 0.01103 0.15171 0.13690 -0.13592 60 3PZ -0.15936 0.01097 -0.12128 0.07002 -0.58595 51 52 53 54 55 (E)--V (E)--V (A1)--V (A1)--V (E)--V Eigenvalues -- 2.90673 2.90673 3.04120 3.16381 3.21953 1 1 B 1S 0.00000 0.00000 -0.10204 0.02809 0.00000 2 2S 0.00000 0.00000 0.85644 -0.44664 0.00000 3 2PX -0.15523 0.00000 0.00000 0.00000 0.81805 4 2PY 0.00000 0.15523 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.33389 0.25072 0.00000 6 3S 0.00000 0.00000 0.57678 0.08809 0.00000 7 3PX 0.11858 0.00000 0.00000 0.00000 0.32020 8 3PY 0.00000 -0.11858 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.14918 0.23012 0.00000 10 4XX 0.00000 0.08317 0.21271 -0.09613 0.00000 11 4YY 0.00000 -0.08317 0.21271 -0.09613 0.00000 12 4ZZ 0.00000 0.00000 -0.60981 0.48213 0.00000 13 4XY -0.09603 0.00000 0.00000 0.00000 0.78314 14 4XZ -0.15153 0.00000 0.00000 0.00000 -0.41186 15 4YZ 0.00000 0.15153 0.00000 0.00000 0.00000 16 2 H 1S 0.02494 -0.01440 -0.21769 0.07982 -0.45749 17 2S -0.00034 0.00020 -0.37711 0.11802 -0.38726 18 3PX -0.09379 0.00819 0.57004 -0.19726 0.72422 19 3PY -0.00819 0.08433 0.32912 -0.11389 0.37729 20 3PZ 0.16709 -0.09647 -0.20128 0.04079 -0.15827 21 3 H 1S -0.02494 -0.01440 -0.21769 0.07982 0.45749 22 2S 0.00034 0.00020 -0.37711 0.11802 0.38726 23 3PX -0.09379 -0.00819 -0.57004 0.19726 0.72422 24 3PY 0.00819 0.08433 0.32912 -0.11389 -0.37729 25 3PZ -0.16709 -0.09647 -0.20128 0.04079 0.15827 26 4 N 1S 0.00000 0.00000 -0.08203 -0.18214 0.00000 27 2S 0.00000 0.00000 0.29193 0.76786 0.00000 28 2PX 0.07976 0.00000 0.00000 0.00000 -0.40568 29 2PY 0.00000 -0.07976 0.00000 0.00000 0.00000 30 2PZ 0.00000 0.00000 0.05391 0.37262 0.00000 31 3S 0.00000 0.00000 0.68605 1.61316 0.00000 32 3PX -0.32709 0.00000 0.00000 0.00000 -0.53121 33 3PY 0.00000 0.32709 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.01433 0.65027 0.00000 35 4XX 0.00000 0.63630 -0.13525 -0.01356 0.00000 36 4YY 0.00000 -0.63630 -0.13525 -0.01356 0.00000 37 4ZZ 0.00000 0.00000 -0.10927 -0.90101 0.00000 38 4XY -0.73473 0.00000 0.00000 0.00000 0.33775 39 4XZ -0.57708 0.00000 0.00000 0.00000 -0.44335 40 4YZ 0.00000 0.57708 0.00000 0.00000 0.00000 41 5 H 1S 0.00000 0.01471 -0.11202 -0.38378 0.00000 42 2S 0.00000 -0.10341 -0.11848 -0.47532 0.00000 43 3PX 0.74279 0.00000 0.00000 0.00000 0.12697 44 3PY 0.00000 0.05786 0.21261 0.62964 0.00000 45 3PZ 0.00000 -0.43664 0.07059 0.24227 0.00000 46 6 H 1S 0.01274 -0.00735 -0.11202 -0.38378 -0.40867 47 2S -0.08956 0.05170 -0.11848 -0.47532 -0.27307 48 3PX 0.14230 0.34669 -0.18413 -0.54528 -0.39080 49 3PY -0.34669 -0.54263 -0.10631 -0.31482 -0.29894 50 3PZ -0.37814 0.21832 0.07059 0.24227 0.12150 51 7 H 1S 0.00000 0.02880 -0.21769 0.07982 0.00000 52 2S 0.00000 -0.00039 -0.37711 0.11802 0.00000 53 3PX -0.07961 0.00000 0.00000 0.00000 0.07073 54 3PY 0.00000 0.09852 -0.65823 0.22777 0.00000 55 3PZ 0.00000 0.19294 -0.20128 0.04079 0.00000 56 8 H 1S -0.01274 -0.00735 -0.11202 -0.38378 0.40867 57 2S 0.08956 0.05170 -0.11848 -0.47532 0.27307 58 3PX 0.14230 -0.34669 0.18413 0.54528 -0.39080 59 3PY 0.34669 -0.54263 -0.10631 -0.31482 0.29894 60 3PZ 0.37814 0.21832 0.07059 0.24227 -0.12150 56 57 58 59 60 (E)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 3.21953 3.40201 3.40201 3.63685 4.11350 1 1 B 1S 0.00000 0.00000 0.00000 -0.47246 0.09982 2 2S 0.00000 0.00000 0.00000 3.87374 -0.62713 3 2PX 0.00000 0.41981 0.00000 0.00000 0.00000 4 2PY 0.81805 0.00000 0.41981 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00333 -0.11811 6 3S 0.00000 0.00000 0.00000 1.11488 -1.69095 7 3PX 0.00000 0.10140 0.00000 0.00000 0.00000 8 3PY 0.32020 0.00000 0.10140 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.04429 -0.44190 10 4XX 0.67822 0.00000 0.44127 -2.28450 0.39108 11 4YY -0.67822 0.00000 -0.44127 -2.28450 0.39108 12 4ZZ 0.00000 0.00000 0.00000 -2.04166 0.46029 13 4XY 0.00000 0.50953 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.18949 0.00000 0.00000 0.00000 15 4YZ -0.41186 0.00000 -0.18949 0.00000 0.00000 16 2 H 1S -0.26413 -0.26372 -0.15226 0.27337 0.01569 17 2S -0.22358 -0.21924 -0.12658 -0.30065 0.28319 18 3PX 0.37729 0.40004 0.17271 -0.21583 0.01153 19 3PY 0.28856 0.17271 0.20062 -0.12461 0.00666 20 3PZ -0.09138 -0.18453 -0.10654 0.06146 -0.00757 21 3 H 1S -0.26413 0.26372 -0.15226 0.27337 0.01569 22 2S -0.22358 0.21924 -0.12658 -0.30065 0.28319 23 3PX -0.37729 0.40004 -0.17271 0.21583 -0.01153 24 3PY 0.28856 -0.17271 0.20062 -0.12461 0.00666 25 3PZ -0.09138 0.18453 -0.10654 0.06146 -0.00757 26 4 N 1S 0.00000 0.00000 0.00000 -0.09115 -0.46573 27 2S 0.00000 0.00000 0.00000 0.06477 0.63503 28 2PX 0.00000 0.71293 0.00000 0.00000 0.00000 29 2PY -0.40568 0.00000 0.71293 0.00000 0.00000 30 2PZ 0.00000 0.00000 0.00000 -0.07316 -0.21482 31 3S 0.00000 0.00000 0.00000 0.56349 3.47926 32 3PX 0.00000 0.94989 0.00000 0.00000 0.00000 33 3PY -0.53121 0.00000 0.94989 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 -0.14948 -0.62138 35 4XX 0.29250 0.00000 -0.80941 -0.36768 -1.89624 36 4YY -0.29250 0.00000 0.80941 -0.36768 -1.89624 37 4ZZ 0.00000 0.00000 0.00000 -0.08598 -1.41090 38 4XY 0.00000 -0.93462 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.70454 0.00000 0.00000 0.00000 40 4YZ -0.44335 0.00000 0.70454 0.00000 0.00000 41 5 H 1S 0.47189 0.00000 -0.95111 0.07977 0.41633 42 2S 0.31532 0.00000 -0.59743 -0.11600 -0.23896 43 3PX 0.00000 -0.03140 0.00000 0.00000 0.00000 44 3PY -0.56340 0.00000 0.96963 -0.08831 -0.52438 45 3PZ -0.14029 0.00000 0.39641 0.05097 -0.16670 46 6 H 1S -0.23595 0.82369 0.47555 0.07977 0.41633 47 2S -0.15766 0.51739 0.29872 -0.11600 -0.23896 48 3PX -0.29894 0.71937 0.43346 0.07648 0.45413 49 3PY -0.04562 0.43346 0.21886 0.04416 0.26219 50 3PZ 0.07015 -0.34330 -0.19820 0.05097 -0.16670 51 7 H 1S 0.52826 0.00000 0.30452 0.27337 0.01569 52 2S 0.44717 0.00000 0.25315 -0.30065 0.28319 53 3PX 0.00000 0.10091 0.00000 0.00000 0.00000 54 3PY 0.94205 0.00000 0.49976 0.24922 -0.01331 55 3PZ 0.18275 0.00000 0.21307 0.06146 -0.00757 56 8 H 1S -0.23595 -0.82369 0.47555 0.07977 0.41633 57 2S -0.15766 -0.51739 0.29872 -0.11600 -0.23896 58 3PX 0.29894 0.71937 -0.43346 -0.07648 -0.45413 59 3PY -0.04562 -0.43346 0.21886 0.04416 0.26219 60 3PZ 0.07015 0.34330 -0.19820 0.05097 -0.16670 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.04323 2 2S 0.00083 0.18004 3 2PX 0.00000 0.00000 0.28490 4 2PY 0.00000 0.00000 0.00000 0.28490 5 2PZ 0.02179 -0.03805 0.00000 0.00000 0.12487 6 3S -0.12655 0.11570 0.00000 0.00000 -0.04469 7 3PX 0.00000 0.00000 0.11765 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11765 0.00000 9 3PZ 0.00331 -0.01108 0.00000 0.00000 0.02457 10 4XX -0.02049 0.00300 0.00000 0.01579 -0.00910 11 4YY -0.02049 0.00300 0.00000 -0.01579 -0.00910 12 4ZZ -0.01633 -0.00544 0.00000 0.00000 0.01748 13 4XY 0.00000 0.00000 0.01824 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00379 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00379 0.00000 16 2 H 1S -0.06006 0.09406 0.17799 0.10276 -0.04904 17 2S -0.04275 0.08605 0.20782 0.11999 -0.05701 18 3PX 0.00257 -0.00489 -0.00213 -0.00363 0.00140 19 3PY 0.00149 -0.00282 -0.00363 0.00206 0.00081 20 3PZ -0.00068 0.00129 0.00326 0.00188 0.00081 21 3 H 1S -0.06006 0.09406 -0.17799 0.10276 -0.04904 22 2S -0.04275 0.08605 -0.20782 0.11999 -0.05701 23 3PX -0.00257 0.00489 -0.00213 0.00363 -0.00140 24 3PY 0.00149 -0.00282 0.00363 0.00206 0.00081 25 3PZ -0.00068 0.00129 -0.00326 0.00188 0.00081 26 4 N 1S 0.00528 -0.00545 0.00000 0.00000 -0.04211 27 2S -0.00835 0.00525 0.00000 0.00000 0.09608 28 2PX 0.00000 0.00000 -0.00690 0.00000 0.00000 29 2PY 0.00000 0.00000 0.00000 -0.00690 0.00000 30 2PZ 0.05018 -0.05951 0.00000 0.00000 -0.23124 31 3S 0.00627 -0.01652 0.00000 0.00000 0.15149 32 3PX 0.00000 0.00000 0.00653 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00653 0.00000 34 3PZ 0.02570 -0.03378 0.00000 0.00000 -0.15510 35 4XX 0.00061 -0.00149 0.00000 0.00297 -0.00079 36 4YY 0.00061 -0.00149 0.00000 -0.00297 -0.00079 37 4ZZ -0.00368 0.00422 0.00000 0.00000 -0.00518 38 4XY 0.00000 0.00000 0.00343 0.00000 0.00000 39 4XZ 0.00000 0.00000 -0.01004 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 -0.01004 0.00000 41 5 H 1S 0.00608 -0.00795 0.00000 -0.02362 -0.01761 42 2S 0.00089 0.00522 0.00000 -0.03755 -0.03264 43 3PX 0.00000 0.00000 -0.00013 0.00000 0.00000 44 3PY -0.00067 0.00059 0.00000 -0.00007 0.00075 45 3PZ 0.00056 -0.00112 0.00000 -0.00231 -0.00633 46 6 H 1S 0.00608 -0.00795 0.02045 0.01181 -0.01761 47 2S 0.00089 0.00522 0.03252 0.01877 -0.03264 48 3PX 0.00058 -0.00051 -0.00008 0.00003 -0.00065 49 3PY 0.00033 -0.00029 0.00003 -0.00012 -0.00038 50 3PZ 0.00056 -0.00112 0.00200 0.00116 -0.00633 51 7 H 1S -0.06006 0.09406 0.00000 -0.20552 -0.04904 52 2S -0.04275 0.08605 0.00000 -0.23997 -0.05701 53 3PX 0.00000 0.00000 0.00415 0.00000 0.00000 54 3PY -0.00297 0.00564 0.00000 -0.00422 -0.00162 55 3PZ -0.00068 0.00129 0.00000 -0.00377 0.00081 56 8 H 1S 0.00608 -0.00795 -0.02045 0.01181 -0.01761 57 2S 0.00089 0.00522 -0.03252 0.01877 -0.03264 58 3PX -0.00058 0.00051 -0.00008 -0.00003 0.00065 59 3PY 0.00033 -0.00029 -0.00003 -0.00012 -0.00038 60 3PZ 0.00056 -0.00112 -0.00200 0.00116 -0.00633 6 7 8 9 10 6 3S 0.08835 7 3PX 0.00000 0.04952 8 3PY 0.00000 0.00000 0.04952 9 3PZ -0.00960 0.00000 0.00000 0.00548 10 4XX 0.00461 0.00000 0.00660 -0.00176 0.00172 11 4YY 0.00461 0.00000 -0.00660 -0.00176 -0.00004 12 4ZZ -0.00574 0.00000 0.00000 0.00319 -0.00111 13 4XY 0.00000 0.00762 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00191 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00191 0.00000 -0.00024 16 2 H 1S 0.06887 0.07403 0.04274 -0.01130 0.00992 17 2S 0.06374 0.08660 0.05000 -0.01287 0.01126 18 3PX -0.00334 -0.00089 -0.00150 0.00038 -0.00033 19 3PY -0.00193 -0.00150 0.00084 0.00022 0.00004 20 3PZ 0.00069 0.00135 0.00078 0.00012 0.00006 21 3 H 1S 0.06887 -0.07403 0.04274 -0.01130 0.00992 22 2S 0.06374 -0.08660 0.05000 -0.01287 0.01126 23 3PX 0.00334 -0.00089 0.00150 -0.00038 0.00033 24 3PY -0.00193 0.00150 0.00084 0.00022 0.00004 25 3PZ 0.00069 -0.00135 0.00078 0.00012 0.00006 26 4 N 1S 0.01686 0.00000 0.00000 -0.00200 0.00327 27 2S -0.04281 0.00000 0.00000 0.00470 -0.00737 28 2PX 0.00000 -0.02441 0.00000 0.00000 0.00000 29 2PY 0.00000 0.00000 -0.02441 0.00000 -0.00224 30 2PZ -0.01641 0.00000 0.00000 -0.04910 0.01547 31 3S -0.06506 0.00000 0.00000 0.01607 -0.01145 32 3PX 0.00000 -0.00826 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 -0.00826 0.00000 -0.00058 34 3PZ -0.00486 0.00000 0.00000 -0.03222 0.01050 35 4XX -0.00016 0.00000 0.00179 0.00017 0.00027 36 4YY -0.00016 0.00000 -0.00179 0.00017 -0.00015 37 4ZZ 0.00419 0.00000 0.00000 -0.00083 0.00042 38 4XY 0.00000 0.00207 0.00000 0.00000 0.00000 39 4XZ 0.00000 -0.00506 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 -0.00506 0.00000 -0.00064 41 5 H 1S -0.01426 0.00000 -0.02184 -0.00837 -0.00143 42 2S 0.00645 0.00000 -0.02250 -0.00718 -0.00042 43 3PX 0.00000 -0.00059 0.00000 0.00000 0.00000 44 3PY 0.00180 0.00000 0.00038 0.00079 0.00002 45 3PZ 0.00049 0.00000 -0.00069 -0.00110 0.00034 46 6 H 1S -0.01426 0.01891 0.01092 -0.00837 0.00209 47 2S 0.00645 0.01948 0.01125 -0.00718 0.00361 48 3PX -0.00156 0.00014 0.00042 -0.00069 0.00005 49 3PY -0.00090 0.00042 -0.00034 -0.00040 -0.00003 50 3PZ 0.00049 0.00060 0.00034 -0.00110 0.00050 51 7 H 1S 0.06887 0.00000 -0.08548 -0.01130 -0.00725 52 2S 0.06374 0.00000 -0.09999 -0.01287 -0.00881 53 3PX 0.00000 0.00170 0.00000 0.00000 0.00000 54 3PY 0.00385 0.00000 -0.00176 -0.00044 -0.00008 55 3PZ 0.00069 0.00000 -0.00156 0.00012 -0.00026 56 8 H 1S -0.01426 -0.01891 0.01092 -0.00837 0.00209 57 2S 0.00645 -0.01948 0.01125 -0.00718 0.00361 58 3PX 0.00156 0.00014 -0.00042 0.00069 -0.00005 59 3PY -0.00090 -0.00042 -0.00034 -0.00040 -0.00003 60 3PZ 0.00049 -0.00060 0.00034 -0.00110 0.00050 11 12 13 14 15 11 4YY 0.00172 12 4ZZ -0.00111 0.00274 13 4XY 0.00000 0.00000 0.00118 14 4XZ 0.00000 0.00000 -0.00028 0.00018 15 4YZ 0.00024 0.00000 0.00000 0.00000 0.00018 16 2 H 1S -0.00153 -0.00640 0.01145 -0.00256 -0.00148 17 2S -0.00212 -0.00760 0.01338 -0.00305 -0.00176 18 3PX 0.00007 0.00017 -0.00014 0.00003 0.00005 19 3PY -0.00019 0.00010 -0.00023 0.00005 -0.00002 20 3PZ -0.00015 0.00012 0.00021 -0.00004 -0.00003 21 3 H 1S -0.00153 -0.00640 -0.01145 0.00256 -0.00148 22 2S -0.00212 -0.00760 -0.01338 0.00305 -0.00176 23 3PX -0.00007 -0.00017 -0.00014 0.00003 -0.00005 24 3PY -0.00019 0.00010 0.00023 -0.00005 -0.00002 25 3PZ -0.00015 0.00012 -0.00021 0.00004 -0.00003 26 4 N 1S 0.00327 -0.00803 0.00000 0.00000 0.00000 27 2S -0.00737 0.01970 0.00000 0.00000 0.00000 28 2PX 0.00000 0.00000 -0.00259 0.00809 0.00000 29 2PY 0.00224 0.00000 0.00000 0.00000 0.00809 30 2PZ 0.01547 -0.03037 0.00000 0.00000 0.00000 31 3S -0.01145 0.02723 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 -0.00067 0.00397 0.00000 33 3PY 0.00058 0.00000 0.00000 0.00000 0.00397 34 3PZ 0.01050 -0.02067 0.00000 0.00000 0.00000 35 4XX -0.00015 -0.00025 0.00000 0.00000 -0.00025 36 4YY 0.00027 -0.00025 0.00000 0.00000 0.00025 37 4ZZ 0.00042 -0.00081 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00028 -0.00029 0.00000 39 4XZ 0.00000 0.00000 -0.00073 0.00047 0.00000 40 4YZ 0.00064 0.00000 0.00000 0.00000 0.00047 41 5 H 1S 0.00327 -0.00024 0.00000 0.00000 0.00479 42 2S 0.00495 -0.00425 0.00000 0.00000 0.00309 43 3PX 0.00000 0.00000 -0.00006 0.00020 0.00000 44 3PY -0.00004 -0.00018 0.00000 0.00000 -0.00015 45 3PZ 0.00055 -0.00094 0.00000 0.00000 -0.00007 46 6 H 1S -0.00026 -0.00024 0.00235 -0.00415 -0.00240 47 2S 0.00092 -0.00425 0.00268 -0.00268 -0.00155 48 3PX -0.00003 0.00016 0.00001 -0.00006 -0.00015 49 3PY 0.00004 0.00009 0.00004 -0.00015 0.00011 50 3PZ 0.00039 -0.00094 0.00011 0.00006 0.00003 51 7 H 1S 0.01564 -0.00640 0.00000 0.00000 0.00296 52 2S 0.01795 -0.00760 0.00000 0.00000 0.00352 53 3PX 0.00000 0.00000 0.00026 -0.00005 0.00000 54 3PY 0.00039 -0.00020 0.00000 0.00000 0.00006 55 3PZ 0.00016 0.00012 0.00000 0.00000 0.00005 56 8 H 1S -0.00026 -0.00024 -0.00235 0.00415 -0.00240 57 2S 0.00092 -0.00425 -0.00268 0.00268 -0.00155 58 3PX 0.00003 -0.00016 0.00001 -0.00006 0.00015 59 3PY 0.00004 0.00009 -0.00004 0.00015 0.00011 60 3PZ 0.00039 -0.00094 -0.00011 -0.00006 0.00003 16 17 18 19 20 16 2 H 1S 0.20656 17 2S 0.22930 0.25771 18 3PX -0.00536 -0.00560 0.00020 19 3PY -0.00309 -0.00323 0.00008 0.00011 20 3PZ 0.00315 0.00345 -0.00008 -0.00005 0.00007 21 3 H 1S -0.01643 -0.03125 -0.00268 0.00144 -0.00093 22 2S -0.03125 -0.04677 -0.00247 0.00206 -0.00131 23 3PX 0.00268 0.00247 -0.00017 -0.00003 0.00003 24 3PY 0.00144 0.00206 0.00003 0.00001 0.00004 25 3PZ -0.00093 -0.00131 -0.00003 0.00004 -0.00001 26 4 N 1S 0.00815 0.00974 0.00009 0.00005 -0.00053 27 2S -0.02124 -0.02467 -0.00007 -0.00004 0.00102 28 2PX -0.01655 -0.02301 0.00030 0.00010 -0.00011 29 2PY -0.00956 -0.01329 0.00010 0.00018 -0.00006 30 2PZ 0.02694 0.05306 0.00087 0.00050 -0.00270 31 3S -0.04543 -0.05218 0.00069 0.00040 0.00134 32 3PX -0.00214 -0.00437 0.00008 -0.00007 0.00006 33 3PY -0.00124 -0.00253 -0.00007 0.00016 0.00003 34 3PZ 0.02120 0.03795 0.00042 0.00024 -0.00176 35 4XX 0.00074 0.00106 0.00000 0.00004 0.00000 36 4YY -0.00177 -0.00198 0.00008 0.00001 -0.00004 37 4ZZ 0.00336 0.00340 -0.00013 -0.00007 -0.00001 38 4XY 0.00251 0.00304 -0.00003 -0.00004 0.00004 39 4XZ -0.00679 -0.00809 0.00009 0.00013 -0.00012 40 4YZ -0.00392 -0.00467 0.00013 -0.00006 -0.00007 41 5 H 1S -0.01226 -0.01154 0.00040 0.00001 -0.00038 42 2S -0.00545 -0.00603 0.00024 -0.00034 -0.00051 43 3PX -0.00039 -0.00054 0.00001 0.00000 0.00000 44 3PY 0.00024 -0.00006 0.00000 -0.00001 0.00001 45 3PZ 0.00026 0.00074 0.00004 -0.00001 -0.00009 46 6 H 1S 0.02518 0.03575 -0.00034 -0.00020 0.00012 47 2S 0.04205 0.05150 -0.00080 -0.00046 0.00025 48 3PX 0.00007 0.00049 0.00000 0.00000 -0.00001 49 3PY 0.00004 0.00028 0.00000 0.00000 0.00000 50 3PZ 0.00250 0.00328 -0.00001 -0.00001 -0.00004 51 7 H 1S -0.01643 -0.03125 -0.00010 -0.00304 -0.00093 52 2S -0.03125 -0.04677 0.00055 -0.00317 -0.00131 53 3PX 0.00259 0.00302 -0.00003 -0.00005 0.00005 54 3PY 0.00161 0.00111 -0.00010 -0.00012 0.00001 55 3PZ -0.00093 -0.00131 0.00002 -0.00005 -0.00001 56 8 H 1S -0.01226 -0.01154 0.00021 0.00034 -0.00038 57 2S -0.00545 -0.00603 -0.00017 0.00037 -0.00051 58 3PX 0.00002 -0.00032 0.00000 0.00000 0.00001 59 3PY -0.00045 -0.00044 0.00001 0.00000 -0.00001 60 3PZ 0.00026 0.00074 0.00001 0.00004 -0.00009 21 22 23 24 25 21 3 H 1S 0.20656 22 2S 0.22930 0.25771 23 3PX 0.00536 0.00560 0.00020 24 3PY -0.00309 -0.00323 -0.00008 0.00011 25 3PZ 0.00315 0.00345 0.00008 -0.00005 0.00007 26 4 N 1S 0.00815 0.00974 -0.00009 0.00005 -0.00053 27 2S -0.02124 -0.02467 0.00007 -0.00004 0.00102 28 2PX 0.01655 0.02301 0.00030 -0.00010 0.00011 29 2PY -0.00956 -0.01329 -0.00010 0.00018 -0.00006 30 2PZ 0.02694 0.05306 -0.00087 0.00050 -0.00270 31 3S -0.04543 -0.05218 -0.00069 0.00040 0.00134 32 3PX 0.00214 0.00437 0.00008 0.00007 -0.00006 33 3PY -0.00124 -0.00253 0.00007 0.00016 0.00003 34 3PZ 0.02120 0.03795 -0.00042 0.00024 -0.00176 35 4XX 0.00074 0.00106 0.00000 0.00004 0.00000 36 4YY -0.00177 -0.00198 -0.00008 0.00001 -0.00004 37 4ZZ 0.00336 0.00340 0.00013 -0.00007 -0.00001 38 4XY -0.00251 -0.00304 -0.00003 0.00004 -0.00004 39 4XZ 0.00679 0.00809 0.00009 -0.00013 0.00012 40 4YZ -0.00392 -0.00467 -0.00013 -0.00006 -0.00007 41 5 H 1S -0.01226 -0.01154 -0.00040 0.00001 -0.00038 42 2S -0.00545 -0.00603 -0.00024 -0.00034 -0.00051 43 3PX 0.00039 0.00054 0.00001 0.00000 0.00000 44 3PY 0.00024 -0.00006 0.00000 -0.00001 0.00001 45 3PZ 0.00026 0.00074 -0.00004 -0.00001 -0.00009 46 6 H 1S -0.01226 -0.01154 -0.00021 0.00034 -0.00038 47 2S -0.00545 -0.00603 0.00017 0.00037 -0.00051 48 3PX -0.00002 0.00032 0.00000 0.00000 -0.00001 49 3PY -0.00045 -0.00044 -0.00001 0.00000 -0.00001 50 3PZ 0.00026 0.00074 -0.00001 0.00004 -0.00009 51 7 H 1S -0.01643 -0.03125 0.00010 -0.00304 -0.00093 52 2S -0.03125 -0.04677 -0.00055 -0.00317 -0.00131 53 3PX -0.00259 -0.00302 -0.00003 0.00005 -0.00005 54 3PY 0.00161 0.00111 0.00010 -0.00012 0.00001 55 3PZ -0.00093 -0.00131 -0.00002 -0.00005 -0.00001 56 8 H 1S 0.02518 0.03575 0.00034 -0.00020 0.00012 57 2S 0.04205 0.05150 0.00080 -0.00046 0.00025 58 3PX -0.00007 -0.00049 0.00000 0.00000 0.00001 59 3PY 0.00004 0.00028 0.00000 0.00000 0.00000 60 3PZ 0.00250 0.00328 0.00001 -0.00001 -0.00004 26 27 28 29 30 26 4 N 1S 2.05991 27 2S -0.11910 0.39923 28 2PX 0.00000 0.00000 0.50009 29 2PY 0.00000 0.00000 0.00000 0.50009 30 2PZ 0.02364 -0.05710 0.00000 0.00000 0.60309 31 3S -0.19349 0.43040 0.00000 0.00000 -0.15966 32 3PX 0.00000 0.00000 0.25383 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.25383 0.00000 34 3PZ 0.02280 -0.05667 0.00000 0.00000 0.39012 35 4XX -0.01283 -0.00810 0.00000 -0.01310 -0.00027 36 4YY -0.01283 -0.00810 0.00000 0.01310 -0.00027 37 4ZZ -0.01262 -0.00967 0.00000 0.00000 0.00472 38 4XY 0.00000 0.00000 -0.01512 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.02153 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.02153 0.00000 41 5 H 1S -0.05041 0.10510 0.00000 0.28074 0.10058 42 2S 0.00128 -0.00622 0.00000 0.16298 0.07383 43 3PX 0.00000 0.00000 0.01230 0.00000 0.00000 44 3PY 0.00727 -0.01478 0.00000 -0.00941 -0.00938 45 3PZ 0.00343 -0.00734 0.00000 -0.00615 0.01330 46 6 H 1S -0.05041 0.10510 -0.24313 -0.14037 0.10058 47 2S 0.00128 -0.00622 -0.14115 -0.08149 0.07383 48 3PX -0.00630 0.01280 -0.00398 -0.00940 0.00813 49 3PY -0.00363 0.00739 -0.00940 0.00687 0.00469 50 3PZ 0.00343 -0.00734 0.00533 0.00307 0.01330 51 7 H 1S 0.00815 -0.02124 0.00000 0.01911 0.02694 52 2S 0.00974 -0.02467 0.00000 0.02657 0.05306 53 3PX 0.00000 0.00000 0.00012 0.00000 0.00000 54 3PY -0.00010 0.00008 0.00000 0.00036 -0.00100 55 3PZ -0.00053 0.00102 0.00000 0.00013 -0.00270 56 8 H 1S -0.05041 0.10510 0.24313 -0.14037 0.10058 57 2S 0.00128 -0.00622 0.14115 -0.08149 0.07383 58 3PX 0.00630 -0.01280 -0.00398 0.00940 -0.00813 59 3PY -0.00363 0.00739 0.00940 0.00687 0.00469 60 3PZ 0.00343 -0.00734 -0.00533 0.00307 0.01330 31 32 33 34 35 31 3S 0.48837 32 3PX 0.00000 0.12919 33 3PY 0.00000 0.00000 0.12919 34 3PZ -0.12509 0.00000 0.00000 0.25350 35 4XX -0.00772 0.00000 -0.00655 0.00017 0.00067 36 4YY -0.00772 0.00000 0.00655 0.00017 -0.00007 37 4ZZ -0.01139 0.00000 0.00000 0.00364 0.00026 38 4XY 0.00000 -0.00756 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.01059 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.01059 0.00000 -0.00066 41 5 H 1S 0.09449 0.00000 0.14180 0.05936 -0.00982 42 2S -0.02105 0.00000 0.08148 0.04807 -0.00477 43 3PX 0.00000 0.00624 0.00000 0.00000 0.00000 44 3PY -0.01406 0.00000 -0.00478 -0.00529 0.00055 45 3PZ -0.01001 0.00000 -0.00321 0.00892 0.00025 46 6 H 1S 0.09449 -0.12280 -0.07090 0.05936 0.00150 47 2S -0.02105 -0.07057 -0.04074 0.04807 0.00216 48 3PX 0.01218 -0.00203 -0.00478 0.00458 -0.00002 49 3PY 0.00703 -0.00478 0.00349 0.00265 -0.00033 50 3PZ -0.01001 0.00278 0.00160 0.00892 0.00004 51 7 H 1S -0.04543 0.00000 0.00247 0.02120 -0.00303 52 2S -0.05218 0.00000 0.00505 0.03795 -0.00350 53 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 54 3PY -0.00080 0.00000 0.00003 -0.00049 -0.00010 55 3PZ 0.00134 0.00000 -0.00007 -0.00176 -0.00006 56 8 H 1S 0.09449 0.12280 -0.07090 0.05936 0.00150 57 2S -0.02105 0.07057 -0.04074 0.04807 0.00216 58 3PX -0.01218 -0.00203 0.00478 -0.00458 0.00002 59 3PY 0.00703 0.00478 0.00349 0.00265 -0.00033 60 3PZ -0.01001 -0.00278 0.00160 0.00892 0.00004 36 37 38 39 40 36 4YY 0.00067 37 4ZZ 0.00026 0.00051 38 4XY 0.00000 0.00000 0.00049 39 4XZ 0.00000 0.00000 -0.00076 0.00126 40 4YZ 0.00066 0.00000 0.00000 0.00000 0.00126 41 5 H 1S 0.00527 -0.00169 0.00000 0.00000 0.01276 42 2S 0.00446 0.00092 0.00000 0.00000 0.00823 43 3PX 0.00000 0.00000 -0.00037 0.00053 0.00000 44 3PY 0.00006 0.00026 0.00000 0.00000 -0.00040 45 3PZ -0.00003 0.00024 0.00000 0.00000 -0.00018 46 6 H 1S -0.00605 -0.00169 0.00755 -0.01105 -0.00638 47 2S -0.00246 0.00092 0.00461 -0.00712 -0.00411 48 3PX -0.00051 -0.00023 0.00012 -0.00017 -0.00040 49 3PY 0.00003 -0.00013 0.00028 -0.00040 0.00030 50 3PZ 0.00018 0.00024 -0.00014 0.00016 0.00009 51 7 H 1S 0.00199 0.00336 0.00000 0.00000 0.00784 52 2S 0.00258 0.00340 0.00000 0.00000 0.00934 53 3PX 0.00000 0.00000 0.00004 -0.00014 0.00000 54 3PY 0.00000 0.00015 0.00000 0.00000 0.00016 55 3PZ 0.00002 -0.00001 0.00000 0.00000 0.00013 56 8 H 1S -0.00605 -0.00169 -0.00755 0.01105 -0.00638 57 2S -0.00246 0.00092 -0.00461 0.00712 -0.00411 58 3PX 0.00051 0.00023 0.00012 -0.00017 0.00040 59 3PY 0.00003 -0.00013 -0.00028 0.00040 0.00030 60 3PZ 0.00018 0.00024 0.00014 -0.00016 0.00009 41 42 43 44 45 41 5 H 1S 0.20934 42 2S 0.10665 0.06744 43 3PX 0.00000 0.00000 0.00030 44 3PY -0.01143 -0.00425 0.00000 0.00095 45 3PZ -0.00285 -0.00008 0.00000 0.00015 0.00048 46 6 H 1S -0.02912 -0.03427 -0.00598 -0.00352 0.00208 47 2S -0.03427 -0.01879 -0.00347 0.00031 0.00248 48 3PX 0.00006 -0.00201 -0.00010 -0.00049 0.00009 49 3PY 0.00694 0.00285 -0.00023 -0.00052 -0.00010 50 3PZ 0.00208 0.00248 0.00013 -0.00002 0.00034 51 7 H 1S 0.02518 0.04205 0.00000 -0.00009 0.00250 52 2S 0.03575 0.05150 0.00000 -0.00056 0.00328 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00039 0.00092 0.00000 0.00000 0.00002 55 3PZ 0.00012 0.00025 0.00000 0.00001 -0.00004 56 8 H 1S -0.02912 -0.03427 0.00598 -0.00352 0.00208 57 2S -0.03427 -0.01879 0.00347 0.00031 0.00248 58 3PX -0.00006 0.00201 -0.00010 0.00049 -0.00009 59 3PY 0.00694 0.00285 0.00023 -0.00052 -0.00010 60 3PZ 0.00208 0.00248 -0.00013 -0.00002 0.00034 46 47 48 49 50 46 6 H 1S 0.20934 47 2S 0.10665 0.06744 48 3PX 0.00990 0.00368 0.00079 49 3PY 0.00571 0.00213 0.00028 0.00046 50 3PZ -0.00285 -0.00008 -0.00013 -0.00008 0.00048 51 7 H 1S -0.01226 -0.00545 -0.00040 0.00021 0.00026 52 2S -0.01154 -0.00603 -0.00022 0.00050 0.00074 53 3PX 0.00019 0.00041 0.00000 0.00000 0.00003 54 3PY -0.00035 -0.00004 -0.00001 0.00000 -0.00003 55 3PZ -0.00038 -0.00051 -0.00001 0.00000 -0.00009 56 8 H 1S -0.02912 -0.03427 0.00604 -0.00341 0.00208 57 2S -0.03427 -0.01879 0.00146 -0.00316 0.00248 58 3PX -0.00604 -0.00146 -0.00073 -0.00013 0.00005 59 3PY -0.00341 -0.00316 0.00013 0.00011 0.00012 60 3PZ 0.00208 0.00248 -0.00005 0.00012 0.00034 51 52 53 54 55 51 7 H 1S 0.20656 52 2S 0.22930 0.25771 53 3PX 0.00000 0.00000 0.00006 54 3PY 0.00619 0.00646 0.00000 0.00025 55 3PZ 0.00315 0.00345 0.00000 0.00009 0.00007 56 8 H 1S -0.01226 -0.01154 -0.00019 -0.00035 -0.00038 57 2S -0.00545 -0.00603 -0.00041 -0.00004 -0.00051 58 3PX 0.00040 0.00022 0.00000 0.00001 0.00001 59 3PY 0.00021 0.00050 0.00000 0.00000 0.00000 60 3PZ 0.00026 0.00074 -0.00003 -0.00003 -0.00009 56 57 58 59 60 56 8 H 1S 0.20934 57 2S 0.10665 0.06744 58 3PX -0.00990 -0.00368 0.00079 59 3PY 0.00571 0.00213 -0.00028 0.00046 60 3PZ -0.00285 -0.00008 0.00013 -0.00008 0.00048 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.04323 2 2S 0.00018 0.18004 3 2PX 0.00000 0.00000 0.28490 4 2PY 0.00000 0.00000 0.00000 0.28490 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.12487 6 3S -0.02515 0.09809 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07337 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07337 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.01532 10 4XX -0.00187 0.00217 0.00000 0.00000 0.00000 11 4YY -0.00187 0.00217 0.00000 0.00000 0.00000 12 4ZZ -0.00149 -0.00393 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02554 0.05860 0.01953 0.00486 17 2S -0.00450 0.04452 0.06297 0.02099 0.00520 18 3PX -0.00007 0.00098 0.00037 0.00066 0.00013 19 3PY -0.00002 0.00033 0.00066 0.00007 0.00004 20 3PZ -0.00001 0.00008 0.00031 0.00010 0.00009 21 3 H 1S -0.00165 0.02554 0.05860 0.01953 0.00486 22 2S -0.00450 0.04452 0.06297 0.02099 0.00520 23 3PX -0.00007 0.00098 0.00037 0.00066 0.00013 24 3PY -0.00002 0.00033 0.00066 0.00007 0.00004 25 3PZ -0.00001 0.00008 0.00031 0.00010 0.00009 26 4 N 1S 0.00000 -0.00005 0.00000 0.00000 -0.00094 27 2S -0.00001 0.00050 0.00000 0.00000 0.01636 28 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 29 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 30 2PZ -0.00022 0.00729 0.00000 0.00000 0.04452 31 3S 0.00025 -0.00442 0.00000 0.00000 0.04502 32 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00134 0.00000 34 3PZ -0.00273 0.01608 0.00000 0.00000 0.05583 35 4XX 0.00000 -0.00010 0.00000 0.00000 -0.00009 36 4YY 0.00000 -0.00010 0.00000 0.00000 -0.00009 37 4ZZ -0.00005 0.00089 0.00000 0.00000 -0.00162 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00100 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00100 0.00000 41 5 H 1S 0.00000 -0.00011 0.00000 -0.00031 -0.00050 42 2S 0.00001 0.00067 0.00000 -0.00246 -0.00458 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 45 3PZ 0.00000 0.00002 0.00000 0.00003 0.00017 46 6 H 1S 0.00000 -0.00011 -0.00023 -0.00008 -0.00050 47 2S 0.00001 0.00067 -0.00185 -0.00062 -0.00458 48 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00002 0.00003 0.00001 0.00017 51 7 H 1S -0.00165 0.02554 0.00000 0.07813 0.00486 52 2S -0.00450 0.04452 0.00000 0.08396 0.00520 53 3PX 0.00000 0.00000 0.00058 0.00000 0.00000 54 3PY -0.00010 0.00131 0.00000 0.00118 0.00018 55 3PZ -0.00001 0.00008 0.00000 0.00041 0.00009 56 8 H 1S 0.00000 -0.00011 -0.00023 -0.00008 -0.00050 57 2S 0.00001 0.00067 -0.00185 -0.00062 -0.00458 58 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00002 0.00003 0.00001 0.00017 6 7 8 9 10 6 3S 0.08835 7 3PX 0.00000 0.04952 8 3PY 0.00000 0.00000 0.04952 9 3PZ 0.00000 0.00000 0.00000 0.00548 10 4XX 0.00290 0.00000 0.00000 0.00000 0.00172 11 4YY 0.00290 0.00000 0.00000 0.00000 -0.00001 12 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.02294 0.02849 0.00950 0.00131 0.00350 17 2S 0.04352 0.04515 0.01505 0.00202 0.00487 18 3PX 0.00036 -0.00002 0.00012 0.00002 0.00006 19 3PY 0.00012 0.00012 0.00010 0.00001 -0.00001 20 3PZ 0.00002 0.00005 0.00002 0.00002 0.00001 21 3 H 1S 0.02294 0.02849 0.00950 0.00131 0.00350 22 2S 0.04352 0.04515 0.01505 0.00202 0.00487 23 3PX 0.00036 -0.00002 0.00012 0.00002 0.00006 24 3PY 0.00012 0.00012 0.00010 0.00001 -0.00001 25 3PZ 0.00002 0.00005 0.00002 0.00002 0.00001 26 4 N 1S 0.00058 0.00000 0.00000 -0.00015 0.00000 27 2S -0.00895 0.00000 0.00000 0.00187 -0.00015 28 2PX 0.00000 -0.00275 0.00000 0.00000 0.00000 29 2PY 0.00000 0.00000 -0.00275 0.00000 0.00000 30 2PZ 0.00207 0.00000 0.00000 0.00656 -0.00049 31 3S -0.02817 0.00000 0.00000 0.00977 -0.00170 32 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 34 3PZ 0.00229 0.00000 0.00000 0.00778 -0.00334 35 4XX -0.00003 0.00000 0.00000 0.00006 0.00001 36 4YY -0.00003 0.00000 0.00000 0.00006 0.00000 37 4ZZ 0.00108 0.00000 0.00000 -0.00032 0.00003 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00052 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00052 0.00000 0.00000 41 5 H 1S -0.00121 0.00000 -0.00200 -0.00164 0.00000 42 2S 0.00178 0.00000 -0.00445 -0.00303 -0.00003 43 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 44 3PY -0.00004 0.00000 0.00000 -0.00005 0.00000 45 3PZ -0.00002 0.00000 0.00004 0.00010 0.00000 46 6 H 1S -0.00121 -0.00150 -0.00050 -0.00164 0.00001 47 2S 0.00178 -0.00333 -0.00111 -0.00303 0.00029 48 3PX -0.00003 0.00000 0.00000 -0.00003 0.00000 49 3PY -0.00001 0.00000 -0.00001 -0.00001 0.00000 50 3PZ -0.00002 0.00003 0.00001 0.00010 0.00000 51 7 H 1S 0.02294 0.00000 0.03798 0.00131 -0.00067 52 2S 0.04352 0.00000 0.06020 0.00202 -0.00305 53 3PX 0.00000 0.00027 0.00000 0.00000 0.00000 54 3PY 0.00048 0.00000 0.00003 0.00002 -0.00001 55 3PZ 0.00002 0.00000 0.00007 0.00002 -0.00001 56 8 H 1S -0.00121 -0.00150 -0.00050 -0.00164 0.00001 57 2S 0.00178 -0.00333 -0.00111 -0.00303 0.00029 58 3PX -0.00003 0.00000 0.00000 -0.00003 0.00000 59 3PY -0.00001 0.00000 -0.00001 -0.00001 0.00000 60 3PZ -0.00002 0.00003 0.00001 0.00010 0.00000 11 12 13 14 15 11 4YY 0.00172 12 4ZZ -0.00037 0.00274 13 4XY 0.00000 0.00000 0.00118 14 4XZ 0.00000 0.00000 0.00000 0.00018 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 16 2 H 1S -0.00027 -0.00074 0.00298 0.00035 0.00012 17 2S -0.00079 -0.00269 0.00116 0.00014 0.00005 18 3PX -0.00001 -0.00002 0.00003 0.00000 0.00001 19 3PY -0.00001 -0.00001 0.00000 0.00001 0.00000 20 3PZ -0.00001 -0.00001 0.00002 -0.00001 0.00000 21 3 H 1S -0.00027 -0.00074 0.00298 0.00035 0.00012 22 2S -0.00079 -0.00269 0.00116 0.00014 0.00005 23 3PX -0.00001 -0.00002 0.00003 0.00000 0.00001 24 3PY -0.00001 -0.00001 0.00000 0.00001 0.00000 25 3PZ -0.00001 -0.00001 0.00002 -0.00001 0.00000 26 4 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 27 2S -0.00015 0.00360 0.00000 0.00000 0.00000 28 2PX 0.00000 0.00000 0.00000 0.00061 0.00000 29 2PY 0.00000 0.00000 0.00000 0.00000 0.00061 30 2PZ -0.00049 0.00744 0.00000 0.00000 0.00000 31 3S -0.00170 0.00847 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00077 34 3PZ -0.00334 0.00915 0.00000 0.00000 0.00000 35 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 36 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 37 4ZZ 0.00003 -0.00032 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 41 5 H 1S 0.00002 0.00000 0.00000 0.00000 0.00007 42 2S 0.00041 -0.00058 0.00000 0.00000 0.00017 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00001 0.00005 0.00002 47 2S 0.00007 -0.00058 0.00003 0.00013 0.00004 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 51 7 H 1S 0.00688 -0.00074 0.00000 0.00000 0.00046 52 2S 0.00829 -0.00269 0.00000 0.00000 0.00018 53 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 54 3PY 0.00014 -0.00002 0.00000 0.00000 0.00001 55 3PZ 0.00003 -0.00001 0.00000 0.00000 -0.00001 56 8 H 1S 0.00000 0.00000 0.00001 0.00005 0.00002 57 2S 0.00007 -0.00058 0.00003 0.00013 0.00004 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20656 17 2S 0.15095 0.25771 18 3PX 0.00000 0.00000 0.00020 19 3PY 0.00000 0.00000 0.00000 0.00011 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 21 3 H 1S -0.00010 -0.00300 0.00002 0.00000 0.00000 22 2S -0.00300 -0.01432 0.00018 0.00000 0.00000 23 3PX 0.00002 0.00018 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 27 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 28 2PX -0.00002 -0.00058 0.00000 0.00000 0.00000 29 2PY -0.00001 -0.00019 0.00000 0.00000 0.00000 30 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 31 3S -0.00159 -0.00920 -0.00001 0.00000 0.00004 32 3PX -0.00010 -0.00059 0.00000 0.00000 0.00000 33 3PY -0.00003 -0.00020 0.00000 0.00000 0.00000 34 3PZ -0.00194 -0.00992 0.00002 0.00001 0.00011 35 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 36 4YY 0.00000 -0.00011 0.00000 0.00000 0.00000 37 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 39 4XZ 0.00003 0.00027 0.00000 0.00000 0.00000 40 4YZ 0.00001 0.00009 0.00000 0.00000 0.00000 41 5 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 42 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 43 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 47 2S 0.00026 0.00292 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 7 H 1S -0.00010 -0.00300 0.00000 0.00002 0.00000 52 2S -0.00300 -0.01432 -0.00002 0.00020 0.00000 53 3PX 0.00001 0.00011 0.00000 0.00000 0.00000 54 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 57 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20656 22 2S 0.15095 0.25771 23 3PX 0.00000 0.00000 0.00020 24 3PY 0.00000 0.00000 0.00000 0.00011 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 26 4 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 27 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 28 2PX -0.00002 -0.00058 0.00000 0.00000 0.00000 29 2PY -0.00001 -0.00019 0.00000 0.00000 0.00000 30 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 31 3S -0.00159 -0.00920 -0.00001 0.00000 0.00004 32 3PX -0.00010 -0.00059 0.00000 0.00000 0.00000 33 3PY -0.00003 -0.00020 0.00000 0.00000 0.00000 34 3PZ -0.00194 -0.00992 0.00002 0.00001 0.00011 35 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 36 4YY 0.00000 -0.00011 0.00000 0.00000 0.00000 37 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 39 4XZ 0.00003 0.00027 0.00000 0.00000 0.00000 40 4YZ 0.00001 0.00009 0.00000 0.00000 0.00000 41 5 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 42 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 43 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 47 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 51 7 H 1S -0.00010 -0.00300 0.00000 0.00002 0.00000 52 2S -0.00300 -0.01432 -0.00002 0.00020 0.00000 53 3PX 0.00001 0.00011 0.00000 0.00000 0.00000 54 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 57 2S 0.00026 0.00292 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 N 1S 2.05991 27 2S -0.02646 0.39923 28 2PX 0.00000 0.00000 0.50009 29 2PY 0.00000 0.00000 0.00000 0.50009 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.60309 31 3S -0.03325 0.33378 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.13181 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.13181 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.20259 35 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 36 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 37 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00171 0.02710 0.00000 0.08491 0.01169 42 2S 0.00010 -0.00263 0.00000 0.02964 0.00516 43 3PX 0.00000 0.00000 0.00181 0.00000 0.00000 44 3PY -0.00035 0.00441 0.00000 0.00296 0.00167 45 3PZ -0.00006 0.00084 0.00000 0.00109 0.00105 46 6 H 1S -0.00171 0.02710 0.06368 0.02123 0.01169 47 2S 0.00010 -0.00263 0.02223 0.00741 0.00516 48 3PX -0.00026 0.00331 0.00079 0.00188 0.00125 49 3PY -0.00009 0.00110 0.00188 0.00022 0.00042 50 3PZ -0.00006 0.00084 0.00082 0.00027 0.00105 51 7 H 1S 0.00000 -0.00003 0.00000 -0.00003 -0.00007 52 2S 0.00007 -0.00142 0.00000 -0.00077 -0.00260 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00171 0.02710 0.06368 0.02123 0.01169 57 2S 0.00010 -0.00263 0.02223 0.00741 0.00516 58 3PX -0.00026 0.00331 0.00079 0.00188 0.00125 59 3PY -0.00009 0.00110 0.00188 0.00022 0.00042 60 3PZ -0.00006 0.00084 0.00082 0.00027 0.00105 31 32 33 34 35 31 3S 0.48837 32 3PX 0.00000 0.12919 33 3PY 0.00000 0.00000 0.12919 34 3PZ 0.00000 0.00000 0.00000 0.25350 35 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 36 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 37 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.03830 0.00000 0.07324 0.01179 -0.00141 42 2S -0.01478 0.00000 0.04090 0.00928 -0.00180 43 3PX 0.00000 0.00150 0.00000 0.00000 0.00000 44 3PY 0.00280 0.00000 0.00017 0.00056 -0.00008 45 3PZ 0.00077 0.00000 0.00034 0.00178 -0.00001 46 6 H 1S 0.03830 0.05493 0.01831 0.01179 0.00057 47 2S -0.01478 0.03068 0.01023 0.00928 0.00092 48 3PX 0.00210 -0.00007 0.00057 0.00042 0.00000 49 3PY 0.00070 0.00057 0.00060 0.00014 -0.00009 50 3PZ 0.00077 0.00026 0.00009 0.00178 -0.00001 51 7 H 1S -0.00159 0.00000 -0.00013 -0.00194 0.00000 52 2S -0.00920 0.00000 -0.00078 -0.00992 -0.00017 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY -0.00001 0.00000 0.00000 0.00002 0.00000 55 3PZ 0.00004 0.00000 0.00000 0.00011 0.00000 56 8 H 1S 0.03830 0.05493 0.01831 0.01179 0.00057 57 2S -0.01478 0.03068 0.01023 0.00928 0.00092 58 3PX 0.00210 -0.00007 0.00057 0.00042 0.00000 59 3PY 0.00070 0.00057 0.00060 0.00014 -0.00009 60 3PZ 0.00077 0.00026 0.00009 0.00178 -0.00001 36 37 38 39 40 36 4YY 0.00067 37 4ZZ 0.00009 0.00051 38 4XY 0.00000 0.00000 0.00049 39 4XZ 0.00000 0.00000 0.00000 0.00126 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 41 5 H 1S 0.00244 -0.00032 0.00000 0.00000 0.00273 42 2S 0.00198 0.00035 0.00000 0.00000 0.00036 43 3PX 0.00000 0.00000 -0.00012 0.00007 0.00000 44 3PY -0.00002 -0.00006 0.00000 0.00000 0.00010 45 3PZ 0.00001 0.00001 0.00000 0.00000 -0.00003 46 6 H 1S -0.00135 -0.00032 0.00182 0.00205 0.00068 47 2S -0.00097 0.00035 0.00023 0.00027 0.00009 48 3PX -0.00012 -0.00004 0.00002 0.00003 0.00006 49 3PY 0.00000 -0.00001 -0.00002 0.00006 0.00001 50 3PZ -0.00002 0.00001 0.00002 -0.00002 -0.00001 51 7 H 1S 0.00000 0.00002 0.00000 0.00000 0.00004 52 2S 0.00016 0.00030 0.00000 0.00000 0.00036 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00135 -0.00032 0.00182 0.00205 0.00068 57 2S -0.00097 0.00035 0.00023 0.00027 0.00009 58 3PX -0.00012 -0.00004 0.00002 0.00003 0.00006 59 3PY 0.00000 -0.00001 -0.00002 0.00006 0.00001 60 3PZ -0.00002 0.00001 0.00002 -0.00002 -0.00001 41 42 43 44 45 41 5 H 1S 0.20934 42 2S 0.07020 0.06744 43 3PX 0.00000 0.00000 0.00030 44 3PY 0.00000 0.00000 0.00000 0.00095 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 46 6 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 47 2S -0.00633 -0.00861 0.00020 -0.00003 0.00000 48 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 49 3PY 0.00022 0.00029 0.00001 0.00002 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 52 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 57 2S -0.00633 -0.00861 0.00020 -0.00003 0.00000 58 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 59 3PY 0.00022 0.00029 0.00001 0.00002 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.20934 47 2S 0.07020 0.06744 48 3PX 0.00000 0.00000 0.00079 49 3PY 0.00000 0.00000 0.00000 0.00046 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 51 7 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 52 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 8 H 1S -0.00092 -0.00633 0.00022 0.00000 0.00000 57 2S -0.00633 -0.00861 0.00017 0.00000 0.00000 58 3PX 0.00022 0.00017 0.00003 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20656 52 2S 0.15095 0.25771 53 3PX 0.00000 0.00000 0.00006 54 3PY 0.00000 0.00000 0.00000 0.00025 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 56 8 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 57 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20934 57 2S 0.07020 0.06744 58 3PX 0.00000 0.00000 0.00079 59 3PY 0.00000 0.00000 0.00000 0.00046 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 Gross orbital populations: 1 1 1 B 1S 1.99158 2 2S 0.51488 3 2PX 0.60258 4 2PY 0.60258 5 2PZ 0.31544 6 3S 0.33472 7 3PX 0.25540 8 3PY 0.25540 9 3PZ 0.04269 10 4XX 0.01260 11 4YY 0.01260 12 4ZZ 0.00904 13 4XY 0.00958 14 4XZ 0.00281 15 4YZ 0.00281 16 2 H 1S 0.52259 17 2S 0.58864 18 3PX 0.00300 19 3PY 0.00172 20 3PZ 0.00090 21 3 H 1S 0.52259 22 2S 0.58864 23 3PX 0.00300 24 3PY 0.00172 25 3PZ 0.00090 26 4 N 1S 1.99170 27 2S 0.78802 28 2PX 0.80886 29 2PY 0.80886 30 2PZ 0.92308 31 3S 0.84740 32 3PX 0.43251 33 3PY 0.43251 34 3PZ 0.57286 35 4XX -0.01099 36 4YY -0.01099 37 4ZZ -0.01310 38 4XY 0.00459 39 4XZ 0.00812 40 4YZ 0.00812 41 5 H 1S 0.50809 42 2S 0.16565 43 3PX 0.00417 44 3PY 0.01324 45 3PZ 0.00657 46 6 H 1S 0.50809 47 2S 0.16565 48 3PX 0.01097 49 3PY 0.00643 50 3PZ 0.00657 51 7 H 1S 0.52259 52 2S 0.58864 53 3PX 0.00108 54 3PY 0.00364 55 3PZ 0.00090 56 8 H 1S 0.50809 57 2S 0.16565 58 3PX 0.01097 59 3PY 0.00643 60 3PZ 0.00657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.582184 0.417415 0.417415 0.182923 -0.017543 -0.017543 2 H 0.417415 0.766538 -0.020046 -0.027530 -0.001440 0.003400 3 H 0.417415 -0.020046 0.766538 -0.027530 -0.001440 -0.001440 4 N 0.182923 -0.027530 -0.027530 6.475601 0.338540 0.338540 5 H -0.017543 -0.001440 -0.001440 0.338540 0.418928 -0.021362 6 H -0.017543 0.003400 -0.001440 0.338540 -0.021362 0.418928 7 H 0.417415 -0.020046 -0.020046 -0.027530 0.003400 -0.001440 8 H -0.017543 -0.001440 0.003400 0.338540 -0.021362 -0.021362 7 8 1 B 0.417415 -0.017543 2 H -0.020046 -0.001440 3 H -0.020046 0.003400 4 N -0.027530 0.338540 5 H 0.003400 -0.021362 6 H -0.001440 -0.021362 7 H 0.766538 -0.001440 8 H -0.001440 0.418928 Mulliken charges: 1 1 B 0.035276 2 H -0.116852 3 H -0.116852 4 N -0.591555 5 H 0.302278 6 H 0.302278 7 H -0.116852 8 H 0.302278 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315280 4 N 0.315280 APT charges: 1 1 B 0.527156 2 H -0.235264 3 H -0.235264 4 N -0.363336 5 H 0.180652 6 H 0.180657 7 H -0.235266 8 H 0.180657 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.178638 4 N 0.178630 Electronic spatial extent (au): = 117.9313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5656 Tot= 5.5656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5726 YY= -15.5726 ZZ= -16.1064 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1779 YY= 0.1779 ZZ= -0.3559 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5908 ZZZ= 18.3890 XYY= 0.0000 XXY= -1.5908 XXZ= 8.1055 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1055 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2724 YYYY= -34.2724 ZZZZ= -106.7051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7845 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4241 XXZZ= -23.5153 YYZZ= -23.5153 XXYZ= -0.7845 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044129091222D+01 E-N=-2.729707795214D+02 KE= 8.236847400421D+01 Symmetry A' KE= 7.822543168921D+01 Symmetry A" KE= 4.143042315003D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413409 21.956798 2 (A1)--O -6.674457 10.799407 3 (A1)--O -0.947461 1.854209 4 (E)--O -0.547897 1.348086 5 (E)--O -0.547897 1.348086 6 (A1)--O -0.503799 1.216640 7 (A1)--O -0.346902 1.214141 8 (E)--O -0.266979 0.723435 9 (E)--O -0.266979 0.723435 10 (A1)--V 0.028153 1.063405 11 (E)--V 0.105846 1.055997 12 (E)--V 0.105846 1.055997 13 (A1)--V 0.185783 1.079478 14 (E)--V 0.220759 0.666437 15 (E)--V 0.220759 0.666437 16 (A1)--V 0.249755 1.206375 17 (E)--V 0.454953 1.389487 18 (E)--V 0.454953 1.389487 19 (A1)--V 0.478573 1.641519 20 (E)--V 0.652981 1.724230 21 (E)--V 0.652981 1.724230 22 (A1)--V 0.668589 2.060546 23 (A1)--V 0.788852 2.227937 24 (E)--V 0.801391 2.818099 25 (E)--V 0.801391 2.818099 26 (A1)--V 0.887404 2.303527 27 (E)--V 0.956703 2.076408 28 (E)--V 0.956703 2.076408 29 (A1)--V 0.999931 2.326179 30 (E)--V 1.184991 2.115839 31 (E)--V 1.184991 2.115839 32 (A1)--V 1.441527 2.589144 33 (E)--V 1.548919 2.505701 34 (E)--V 1.548919 2.505701 35 (A1)--V 1.660848 2.851910 36 (E)--V 1.761540 2.731068 37 (E)--V 1.761540 2.731068 38 (A2)--V 2.005231 2.906691 39 (A2)--V 2.086666 2.772459 40 (E)--V 2.181180 3.442250 41 (E)--V 2.181180 3.442250 42 (E)--V 2.270341 3.109578 43 (E)--V 2.270341 3.109578 44 (A1)--V 2.294442 3.614852 45 (E)--V 2.443315 3.301963 46 (E)--V 2.443315 3.301963 47 (A1)--V 2.448885 3.175415 48 (E)--V 2.692500 3.491209 49 (E)--V 2.692500 3.491209 50 (A1)--V 2.724631 3.722158 51 (E)--V 2.906735 3.974406 52 (E)--V 2.906735 3.974406 53 (A1)--V 3.041199 4.393496 54 (A1)--V 3.163812 5.629866 55 (E)--V 3.219534 4.595413 56 (E)--V 3.219534 4.595413 57 (E)--V 3.402013 5.212861 58 (E)--V 3.402013 5.212861 59 (A1)--V 3.636845 7.739828 60 (A1)--V 4.113495 9.217119 Total kinetic energy from orbitals= 8.236847400421D+01 Exact polarizability: 24.095 0.000 24.094 0.000 0.000 22.949 Approx polarizability: 31.221 0.000 31.221 0.000 0.000 26.337 ******************************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 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 B 1 S Cor( 1S) 1.99948 -6.58875 2 B 1 S Val( 2S) 0.85068 0.04328 3 B 1 S Ryd( 3S) 0.00019 0.80500 4 B 1 S Ryd( 4S) 0.00001 3.57302 5 B 1 px Val( 2p) 0.95414 0.11569 6 B 1 px Ryd( 3p) 0.00098 0.44947 7 B 1 py Val( 2p) 0.95414 0.11569 8 B 1 py Ryd( 3p) 0.00098 0.44947 9 B 1 pz Val( 2p) 0.40545 0.09590 10 B 1 pz Ryd( 3p) 0.00133 0.48327 11 B 1 dxy Ryd( 3d) 0.00093 1.98482 12 B 1 dxz Ryd( 3d) 0.00008 1.70412 13 B 1 dyz Ryd( 3d) 0.00008 1.70412 14 B 1 dx2y2 Ryd( 3d) 0.00093 1.98482 15 B 1 dz2 Ryd( 3d) 0.00143 1.93893 16 H 2 S Val( 1S) 1.05820 0.04416 17 H 2 S Ryd( 2S) 0.00014 0.80210 18 H 2 px Ryd( 2p) 0.00022 2.76127 19 H 2 py Ryd( 2p) 0.00008 2.47504 20 H 2 pz Ryd( 2p) 0.00008 2.33671 21 H 3 S Val( 1S) 1.05820 0.04416 22 H 3 S Ryd( 2S) 0.00014 0.80210 23 H 3 px Ryd( 2p) 0.00022 2.76127 24 H 3 py Ryd( 2p) 0.00008 2.47504 25 H 3 pz Ryd( 2p) 0.00008 2.33671 26 N 4 S Cor( 1S) 1.99973 -14.26083 27 N 4 S Val( 2S) 1.43834 -0.67179 28 N 4 S Ryd( 3S) 0.00104 1.39031 29 N 4 S Ryd( 4S) 0.00000 3.83682 30 N 4 px Val( 2p) 1.44428 -0.27993 31 N 4 px Ryd( 3p) 0.00047 0.76248 32 N 4 py Val( 2p) 1.44428 -0.27993 33 N 4 py Ryd( 3p) 0.00047 0.76248 34 N 4 pz Val( 2p) 1.62707 -0.30116 35 N 4 pz Ryd( 3p) 0.00337 0.79993 36 N 4 dxy Ryd( 3d) 0.00029 2.38755 37 N 4 dxz Ryd( 3d) 0.00111 2.16264 38 N 4 dyz Ryd( 3d) 0.00111 2.16264 39 N 4 dx2y2 Ryd( 3d) 0.00029 2.38755 40 N 4 dz2 Ryd( 3d) 0.00004 2.30091 41 H 5 S Val( 1S) 0.56153 0.09989 42 H 5 S Ryd( 2S) 0.00110 0.55192 43 H 5 px Ryd( 2p) 0.00022 2.29807 44 H 5 py Ryd( 2p) 0.00056 2.91494 45 H 5 pz Ryd( 2p) 0.00031 2.37513 46 H 6 S Val( 1S) 0.56153 0.09989 47 H 6 S Ryd( 2S) 0.00110 0.55192 48 H 6 px Ryd( 2p) 0.00048 2.76072 49 H 6 py Ryd( 2p) 0.00031 2.45229 50 H 6 pz Ryd( 2p) 0.00031 2.37513 51 H 7 S Val( 1S) 1.05820 0.04416 52 H 7 S Ryd( 2S) 0.00014 0.80210 53 H 7 px Ryd( 2p) 0.00001 2.33193 54 H 7 py Ryd( 2p) 0.00029 2.90439 55 H 7 pz Ryd( 2p) 0.00008 2.33671 56 H 8 S Val( 1S) 0.56153 0.09989 57 H 8 S Ryd( 2S) 0.00110 0.55192 58 H 8 px Ryd( 2p) 0.00048 2.76072 59 H 8 py Ryd( 2p) 0.00031 2.45229 60 H 8 pz Ryd( 2p) 0.00031 2.37513 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.17079 1.99948 3.16440 0.00692 5.17079 H 2 -0.05872 0.00000 1.05820 0.00052 1.05872 H 3 -0.05872 0.00000 1.05820 0.00052 1.05872 N 4 -0.96189 1.99973 5.95398 0.00818 7.96189 H 5 0.43628 0.00000 0.56153 0.00219 0.56372 H 6 0.43628 0.00000 0.56153 0.00219 0.56372 H 7 -0.05872 0.00000 1.05820 0.00052 1.05872 H 8 0.43628 0.00000 0.56153 0.00219 0.56372 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9801% 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 ---------------------------------------------------------------------------- B 1 [core]2S( 0.85)2p( 2.31) H 2 1S( 1.06) H 3 1S( 1.06) N 4 [core]2S( 1.44)2p( 4.52) H 5 1S( 0.56) H 6 1S( 0.56) H 7 1S( 1.06) H 8 1S( 0.56) 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 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95579 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) B 1 - H 2 ( 46.88%) 0.6847* B 1 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2261 -0.0155 0.0219 -0.0035 -0.0020 0.0127 -0.0157 ( 53.12%) 0.7288* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 2. (1.99085) BD ( 1) B 1 - H 3 ( 46.88%) 0.6847* B 1 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2261 -0.0155 -0.0219 0.0035 -0.0020 0.0127 -0.0157 ( 53.12%) 0.7288* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 3. (1.99381) BD ( 1) B 1 - N 4 ( 18.12%) 0.4257* B 1 s( 15.50%)p 5.44( 84.24%)d 0.02( 0.26%) -0.0001 -0.3932 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 81.88%) 0.9049* N 4 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 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 4. (1.99085) BD ( 1) B 1 - H 7 ( 46.88%) 0.6847* B 1 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2261 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 ( 53.12%) 0.7288* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 5. (1.99648) BD ( 1) N 4 - H 5 ( 72.14%) 0.8493* N 4 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3434 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 6. (1.99648) BD ( 1) N 4 - H 6 ( 72.14%) 0.8493* N 4 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3434 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 7. (1.99648) BD ( 1) N 4 - H 8 ( 72.14%) 0.8493* N 4 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3434 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 ( 27.86%) 0.5278* H 8 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 8. (1.99947) CR ( 1) B 1 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 4 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. (0.00100) RY*( 1) B 1 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 -0.1267 0.2435 0.0000 0.0000 0.0000 11. (0.00100) RY*( 2) B 1 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 0.2435 -0.1267 0.0000 12. (0.00067) RY*( 3) B 1 s( 1.84%)p50.75( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0564 0.1226 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2150 13. (0.00002) RY*( 4) B 1 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 14. (0.00000) RY*( 5) B 1 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 1.80%)d54.44( 98.20%) 16. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 5.83%)d16.15( 94.17%) 17. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 6.03%)d15.58( 93.97%) 18. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 1.60%)d61.31( 98.40%) 19. (0.00000) RY*(10) B 1 s( 0.75%)p 6.78( 5.07%)d99.99( 94.18%) 20. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0296 0.0171 0.1381 21. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 22. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 23. (0.00001) RY*( 4) H 2 s( 1.92%)p51.17( 98.08%) 24. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0296 0.0171 0.1381 25. (0.00001) RY*( 2) H 3 s( 0.11%)p99.99( 99.89%) 26. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 27. (0.00001) RY*( 4) H 3 s( 1.92%)p51.17( 98.08%) 28. (0.00047) RY*( 1) N 4 s( 59.90%)p 0.63( 37.74%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0000 0.0000 0.0000 0.0000 0.0350 0.6133 0.0000 0.0000 0.0000 0.0000 -0.1538 29. (0.00032) RY*( 2) N 4 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0574 0.0000 0.0000 0.0000 0.0000 -0.2204 0.9734 0.0000 0.0000 0.0000 30. (0.00032) RY*( 3) N 4 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0574 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2204 0.0000 31. (0.00003) RY*( 4) N 4 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.07%) 32. (0.00000) RY*( 5) N 4 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 33. (0.00000) RY*( 6) N 4 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 34. (0.00000) RY*( 7) N 4 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 35. (0.00000) RY*( 8) N 4 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 36. (0.00000) RY*( 9) N 4 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 37. (0.00000) RY*(10) N 4 s( 1.86%)p 0.31( 0.57%)d52.44( 97.57%) 38. (0.00119) RY*( 1) H 5 s( 91.18%)p 0.10( 8.82%) 0.0016 0.9549 0.0000 -0.0415 0.2941 39. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 40. (0.00021) RY*( 3) H 5 s( 8.82%)p10.34( 91.18%) 0.0002 0.2970 0.0000 0.1386 -0.9448 41. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 42. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0016 0.9549 0.0360 0.0208 0.2941 43. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 44. (0.00021) RY*( 3) H 6 s( 8.82%)p10.34( 91.18%) 0.0002 0.2970 -0.1201 -0.0693 -0.9448 45. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 46. (0.00014) RY*( 1) H 7 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0000 -0.0342 0.1381 47. (0.00001) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 48. (0.00001) RY*( 3) H 7 s( 0.14%)p99.99( 99.86%) 49. (0.00001) RY*( 4) H 7 s( 1.92%)p51.17( 98.08%) 50. (0.00119) RY*( 1) H 8 s( 91.18%)p 0.10( 8.82%) 0.0016 0.9549 -0.0360 0.0208 0.2941 51. (0.00022) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 52. (0.00021) RY*( 3) H 8 s( 8.82%)p10.34( 91.18%) 0.0002 0.2970 0.1201 -0.0693 -0.9448 53. (0.00001) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 54. (0.00206) BD*( 1) B 1 - H 2 ( 53.12%) 0.7288* B 1 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2261 -0.0155 0.0219 -0.0035 -0.0020 0.0127 -0.0157 ( 46.88%) -0.6847* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 55. (0.00206) BD*( 1) B 1 - H 3 ( 53.12%) 0.7288* B 1 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2261 -0.0155 -0.0219 0.0035 -0.0020 0.0127 -0.0157 ( 46.88%) -0.6847* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 56. (0.00524) BD*( 1) B 1 - N 4 ( 81.88%) 0.9049* B 1 s( 15.50%)p 5.44( 84.24%)d 0.02( 0.26%) -0.0001 -0.3932 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 ( 18.12%) -0.4257* N 4 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 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 57. (0.00206) BD*( 1) B 1 - H 7 ( 53.12%) 0.7288* B 1 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2261 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 ( 46.88%) -0.6847* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 58. (0.00812) BD*( 1) N 4 - H 5 ( 27.86%) 0.5278* N 4 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0000 0.0000 -0.8160 -0.0146 -0.3434 -0.0045 0.0000 0.0000 -0.0199 0.0114 0.0021 ( 72.14%) -0.8493* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0000 0.0312 0.0049 59. (0.00812) BD*( 1) N 4 - H 6 ( 27.86%) 0.5278* N 4 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.7067 -0.0126 -0.4080 -0.0073 0.3434 0.0045 0.0098 -0.0172 -0.0099 0.0057 -0.0021 ( 72.14%) -0.8493* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0270 0.0156 -0.0049 60. (0.00812) BD*( 1) N 4 - H 8 ( 27.86%) 0.5278* N 4 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.7067 -0.0126 0.4080 0.0073 -0.3434 -0.0045 0.0098 -0.0172 0.0099 -0.0057 0.0021 ( 72.14%) -0.8493* H 8 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0270 -0.0156 0.0049 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) B 1 - H 2 104.6 30.0 106.6 30.0 2.0 -- -- -- 2. BD ( 1) B 1 - H 3 104.6 150.0 106.6 150.0 2.0 -- -- -- 4. BD ( 1) B 1 - H 7 104.6 270.0 106.6 270.0 2.0 -- -- -- 5. BD ( 1) N 4 - H 5 69.0 90.0 67.3 90.0 1.7 -- -- -- 6. BD ( 1) N 4 - H 6 69.0 210.0 67.3 210.0 1.7 -- -- -- 7. BD ( 1) N 4 - H 8 69.0 330.0 67.3 330.0 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) B 1 - H 2 / 56. BD*( 1) B 1 - N 4 0.54 0.61 0.016 1. BD ( 1) B 1 - H 2 / 59. BD*( 1) N 4 - H 6 2.15 0.76 0.036 2. BD ( 1) B 1 - H 3 / 56. BD*( 1) B 1 - N 4 0.54 0.61 0.016 2. BD ( 1) B 1 - H 3 / 60. BD*( 1) N 4 - H 8 2.15 0.76 0.036 3. BD ( 1) B 1 - N 4 / 38. RY*( 1) H 5 0.73 1.32 0.028 3. BD ( 1) B 1 - N 4 / 42. RY*( 1) H 6 0.73 1.32 0.028 3. BD ( 1) B 1 - N 4 / 50. RY*( 1) H 8 0.73 1.32 0.028 3. BD ( 1) B 1 - N 4 / 58. BD*( 1) N 4 - H 5 1.47 1.02 0.035 3. BD ( 1) B 1 - N 4 / 59. BD*( 1) N 4 - H 6 1.47 1.02 0.035 3. BD ( 1) B 1 - N 4 / 60. BD*( 1) N 4 - H 8 1.47 1.02 0.035 4. BD ( 1) B 1 - H 7 / 56. BD*( 1) B 1 - N 4 0.54 0.61 0.016 4. BD ( 1) B 1 - H 7 / 58. BD*( 1) N 4 - H 5 2.15 0.76 0.036 5. BD ( 1) N 4 - H 5 / 11. RY*( 2) B 1 0.52 1.22 0.023 5. BD ( 1) N 4 - H 5 / 56. BD*( 1) B 1 - N 4 0.81 0.94 0.025 6. BD ( 1) N 4 - H 6 / 56. BD*( 1) B 1 - N 4 0.81 0.94 0.025 7. BD ( 1) N 4 - H 8 / 56. BD*( 1) B 1 - N 4 0.81 0.94 0.025 8. CR ( 1) B 1 / 56. BD*( 1) B 1 - N 4 1.02 6.86 0.075 9. CR ( 1) N 4 / 12. RY*( 3) B 1 0.92 14.87 0.104 9. CR ( 1) N 4 / 56. BD*( 1) B 1 - N 4 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) B 1 - H 2 1.99085 -0.33985 59(v),56(g) 2. BD ( 1) B 1 - H 3 1.99085 -0.33985 60(v),56(g) 3. BD ( 1) B 1 - N 4 1.99381 -0.59797 58(g),59(g),60(g),38(v) 42(v),50(v) 4. BD ( 1) B 1 - H 7 1.99085 -0.33985 58(v),56(g) 5. BD ( 1) N 4 - H 5 1.99648 -0.67485 56(g),11(v) 6. BD ( 1) N 4 - H 6 1.99648 -0.67485 56(g) 7. BD ( 1) N 4 - H 8 1.99648 -0.67485 56(g) 8. CR ( 1) B 1 1.99947 -6.58882 56(g) 9. CR ( 1) N 4 1.99973 -14.26071 12(v),56(g) 10. RY*( 1) B 1 0.00100 0.54805 11. RY*( 2) B 1 0.00100 0.54805 12. RY*( 3) B 1 0.00067 0.60748 13. RY*( 4) B 1 0.00002 0.82431 14. RY*( 5) B 1 0.00000 3.51430 15. RY*( 6) B 1 0.00000 1.95257 16. RY*( 7) B 1 0.00000 1.63155 17. RY*( 8) B 1 0.00000 1.63888 18. RY*( 9) B 1 0.00000 1.94523 19. RY*( 10) B 1 0.00000 1.83586 20. RY*( 1) H 2 0.00014 0.83226 21. RY*( 2) H 2 0.00001 2.76316 22. RY*( 3) H 2 0.00001 2.47554 23. RY*( 4) H 2 0.00001 2.30197 24. RY*( 1) H 3 0.00014 0.83226 25. RY*( 2) H 3 0.00001 2.76316 26. RY*( 3) H 3 0.00001 2.47554 27. RY*( 4) H 3 0.00001 2.30197 28. RY*( 1) N 4 0.00047 1.25783 29. RY*( 2) N 4 0.00032 2.28885 30. RY*( 3) N 4 0.00032 2.28885 31. RY*( 4) N 4 0.00003 0.95493 32. RY*( 5) N 4 0.00000 3.82320 33. RY*( 6) N 4 0.00000 2.25311 34. RY*( 7) N 4 0.00000 0.76456 35. RY*( 8) N 4 0.00000 0.76620 36. RY*( 9) N 4 0.00000 2.25147 37. RY*( 10) N 4 0.00000 2.29902 38. RY*( 1) H 5 0.00119 0.71988 39. RY*( 2) H 5 0.00022 2.29807 40. RY*( 3) H 5 0.00021 2.15150 41. RY*( 4) H 5 0.00001 2.96047 42. RY*( 1) H 6 0.00119 0.71988 43. RY*( 2) H 6 0.00022 2.29807 44. RY*( 3) H 6 0.00021 2.15150 45. RY*( 4) H 6 0.00001 2.96047 46. RY*( 1) H 7 0.00014 0.83226 47. RY*( 2) H 7 0.00001 2.33193 48. RY*( 3) H 7 0.00001 2.90677 49. RY*( 4) H 7 0.00001 2.30197 50. RY*( 1) H 8 0.00119 0.71988 51. RY*( 2) H 8 0.00022 2.29807 52. RY*( 3) H 8 0.00021 2.15150 53. RY*( 4) H 8 0.00001 2.96047 54. BD*( 1) B 1 - H 2 0.00206 0.48753 55. BD*( 1) B 1 - H 3 0.00206 0.48753 56. BD*( 1) B 1 - N 4 0.00524 0.26767 57. BD*( 1) B 1 - H 7 0.00206 0.48753 58. BD*( 1) N 4 - H 5 0.00812 0.41824 59. BD*( 1) N 4 - H 6 0.00812 0.41824 60. BD*( 1) N 4 - H 8 0.00812 0.41824 ------------------------------- Total Lewis 17.95499 ( 99.7500%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -19.0249 -0.0628 -0.0410 0.0482 15.1389 15.3494 Low frequencies --- 262.7369 632.6342 639.0151 Diagonal vibrational polarizability: 2.5436125 2.5435643 5.0196176 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 A1 E Frequencies -- 262.7074 632.6342 639.0148 Red. masses -- 1.0078 4.9989 1.0452 Frc consts -- 0.0410 1.1788 0.2515 IR Inten -- 0.0000 13.9875 3.5478 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.48 -0.03 -0.01 0.00 2 1 0.18 -0.32 0.00 -0.03 -0.02 0.29 0.11 0.03 0.45 3 1 0.18 0.32 0.00 0.03 -0.02 0.29 0.12 0.06 -0.30 4 7 0.00 0.00 0.00 0.00 0.00 -0.36 -0.04 -0.01 0.00 5 1 -0.45 0.00 0.00 0.00 0.00 -0.36 0.20 0.06 -0.19 6 1 0.22 -0.39 0.00 0.00 0.00 -0.36 0.17 0.05 0.57 7 1 -0.36 0.00 0.00 0.00 0.03 0.29 0.15 0.03 -0.15 8 1 0.22 0.39 0.00 0.00 0.00 -0.36 0.18 0.08 -0.39 4 5 6 E E E Frequencies -- 639.0170 1068.9015 1068.9051 Red. masses -- 1.0452 1.3351 1.3351 Frc consts -- 0.2515 0.8987 0.8987 IR Inten -- 3.5506 40.5346 40.5312 Atom AN X Y Z X Y Z X Y Z 1 5 -0.01 0.03 0.00 0.13 0.05 0.00 -0.05 0.13 0.00 2 1 0.06 -0.14 -0.09 -0.05 0.00 -0.62 0.08 -0.15 -0.10 3 1 0.02 -0.13 -0.34 -0.09 -0.10 0.40 -0.03 -0.11 -0.49 4 7 -0.01 0.04 0.00 -0.10 -0.04 0.00 0.04 -0.10 0.00 5 1 0.07 -0.17 0.56 0.12 0.02 -0.16 -0.05 0.06 -0.42 6 1 0.07 -0.20 -0.12 0.07 0.02 0.44 -0.05 0.12 0.07 7 1 0.05 -0.10 0.43 -0.16 -0.01 0.22 0.06 -0.04 0.59 8 1 0.04 -0.19 -0.44 0.09 0.06 -0.28 -0.01 0.10 0.35 7 8 9 A1 E E Frequencies -- 1196.1174 1203.4383 1203.4430 Red. masses -- 1.1451 1.0606 1.0606 Frc consts -- 0.9653 0.9050 0.9050 IR Inten -- 108.7568 3.4243 3.4231 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.11 0.02 -0.07 0.00 0.07 0.02 0.00 2 1 0.15 0.09 0.55 -0.39 0.61 -0.07 0.02 0.23 0.27 3 1 -0.15 0.09 0.55 0.35 0.41 -0.20 -0.19 -0.51 -0.20 4 7 0.00 0.00 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 5 1 0.00 0.00 -0.02 0.00 0.00 -0.02 0.02 0.00 0.01 6 1 0.00 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.02 7 1 0.00 -0.17 0.55 -0.20 -0.13 0.27 -0.72 0.04 -0.08 8 1 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.01 0.01 10 11 12 A1 E E Frequencies -- 1329.6964 1676.4580 1676.4585 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2284 1.7478 1.7478 IR Inten -- 113.7865 27.5568 27.5572 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 3 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 4 7 0.00 0.00 0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 5 1 0.00 0.21 -0.53 0.75 0.00 0.00 0.01 -0.15 0.29 6 1 -0.18 -0.11 -0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 7 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 8 1 0.18 -0.11 -0.53 0.07 0.38 0.25 0.39 0.53 -0.14 13 14 15 A1 E E Frequencies -- 2473.4771 2533.6921 2533.7004 Red. masses -- 1.0219 1.1176 1.1176 Frc consts -- 3.6835 4.2272 4.2272 IR Inten -- 67.2629 231.1371 231.0937 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.04 0.10 0.03 0.00 -0.03 0.10 0.00 2 1 0.48 0.28 -0.15 -0.65 -0.38 0.21 -0.19 -0.09 0.06 3 1 -0.48 0.28 -0.15 -0.48 0.29 -0.15 0.48 -0.26 0.15 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.56 -0.15 0.01 -0.19 -0.05 0.00 -0.76 -0.21 8 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 16 17 18 A1 E E Frequencies -- 3464.1449 3581.0609 3581.0613 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2614 8.2514 8.2515 IR Inten -- 2.5181 27.9556 27.9556 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 7 0.00 0.00 -0.04 0.00 0.08 0.00 0.08 0.00 0.00 5 1 0.00 0.55 0.18 0.00 -0.76 -0.28 0.02 0.00 0.00 6 1 -0.47 -0.27 0.18 -0.34 -0.18 0.14 -0.57 -0.34 0.24 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.47 -0.27 0.18 0.33 -0.18 0.14 -0.57 0.34 -0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.54623 103.11921 103.11921 X 0.00000 0.38764 0.92181 Y 0.00000 0.92181 -0.38764 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52860 0.83994 0.83994 Rotational constants (GHZ): 73.52417 17.50150 17.50150 Zero-point vibrational energy 184009.2 (Joules/Mol) 43.97924 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 377.98 910.22 919.40 919.40 1537.91 (Kelvin) 1537.91 1720.94 1731.48 1731.48 1913.13 2412.05 2412.05 3558.78 3645.41 3645.43 4984.13 5152.34 5152.34 Zero-point correction= 0.070085 (Hartree/Particle) Thermal correction to Energy= 0.073930 Thermal correction to Enthalpy= 0.074875 Thermal correction to Gibbs Free Energy= 0.047621 Sum of electronic and zero-point Energies= -83.154606 Sum of electronic and thermal Energies= -83.150761 Sum of electronic and thermal Enthalpies= -83.149817 Sum of electronic and thermal Free Energies= -83.177070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.392 12.014 57.361 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.615 6.052 3.116 Vibration 1 0.670 1.741 1.644 Q Log10(Q) Ln(Q) Total Bot 0.124757D-21 -21.903933 -50.435670 Total V=0 0.215297D+11 10.333037 23.792697 Vib (Bot) 0.951188D-32 -32.021734 -73.732767 Vib (Bot) 1 0.738358D+00 -0.131733 -0.303327 Vib (V=0) 0.164148D+01 0.215237 0.495601 Vib (V=0) 1 0.139172D+01 0.143553 0.330543 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192778D+04 3.285057 7.564124 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000014528 2 1 0.000096961 -0.000055980 -0.000033337 3 1 -0.000096961 -0.000055980 -0.000033337 4 7 0.000000000 0.000000000 0.000031034 5 1 0.000000000 -0.000010894 0.000018150 6 1 -0.000009434 0.000005447 0.000018150 7 1 0.000000000 0.000111961 -0.000033337 8 1 0.000009434 0.000005447 0.000018150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111961 RMS 0.000042553 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 --- 0.00263 0.01758 0.01758 0.04250 0.05834 Eigenvalues --- 0.05834 0.08905 0.08905 0.12351 0.14025 Eigenvalues --- 0.14025 0.19826 0.30502 0.50923 0.50923 Eigenvalues --- 0.61235 0.94778 0.94778 Angle between quadratic step and forces= 38.09 degrees. ClnCor: largest displacement from symmetrization is 6.31D-08 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 1. TrRot= 0.000000 0.000000 0.000078 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.77001 0.00001 0.00000 0.00006 0.00014 1.77015 X2 1.91534 0.00010 0.00000 0.00062 0.00062 1.91596 Y2 -1.10582 -0.00006 0.00000 -0.00036 -0.00036 -1.10618 Z2 2.34705 -0.00003 0.00000 -0.00094 -0.00086 2.34619 X3 -1.91534 -0.00010 0.00000 -0.00062 -0.00062 -1.91596 Y3 -1.10582 -0.00006 0.00000 -0.00036 -0.00036 -1.10618 Z3 2.34705 -0.00003 0.00000 -0.00094 -0.00086 2.34619 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -1.38193 0.00003 0.00000 0.00033 0.00041 -1.38152 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -1.79643 -0.00001 0.00000 -0.00010 -0.00010 -1.79653 Z5 -2.07256 0.00002 0.00000 0.00060 0.00068 -2.07189 X6 -1.55575 -0.00001 0.00000 -0.00009 -0.00009 -1.55584 Y6 0.89822 0.00001 0.00000 0.00005 0.00005 0.89826 Z6 -2.07256 0.00002 0.00000 0.00060 0.00068 -2.07189 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 2.21165 0.00011 0.00000 0.00071 0.00071 2.21236 Z7 2.34705 -0.00003 0.00000 -0.00094 -0.00086 2.34619 X8 1.55575 0.00001 0.00000 0.00009 0.00009 1.55584 Y8 0.89822 0.00001 0.00000 0.00005 0.00005 0.89826 Z8 -2.07256 0.00002 0.00000 0.00060 0.00068 -2.07189 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000860 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-1.903531D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-112|Freq|RB3LYP|6-31G(d,p)|B1H6N1|EMW15|15- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| NH3BH3 frequency||0,1|B,0.,0.0000000006,0.93664723|H,1.0135560585,-0.5 851768626,1.24200735|H,-1.0135560585,-0.5851768626,1.24200735|N,0.,0.0 000000006,-0.73128577|H,0.,-0.95062992,-1.0967526|H,-0.8232696608,0.47 53149608,-1.0967526|H,0.,1.170353727,1.24200735|H,0.8232696608,0.47531 49608,-1.0967526||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.2246911|R MSD=6.076e-009|RMSF=4.255e-005|ZeroPoint=0.0700854|Thermal=0.0739304|D ipole=0.,0.,-2.1896587|DipoleDeriv=0.3989724,0.,0.,0.,0.3989367,0.0000 49,0.,0.0000685,0.7835582,-0.3298667,0.1301648,-0.0762159,0.1301898,-0 .1795084,0.0440049,0.0118766,-0.0068559,-0.1964166,-0.3298667,-0.13016 48,0.0762159,-0.1301899,-0.1795084,0.0440049,-0.0118766,-0.0068559,-0. 1964166,-0.1986523,0.,0.,0.,-0.1986894,0.0000124,0.,-0.0000204,-0.6926 676,0.2038575,0.,0.,0.,0.1719856,-0.0372044,0.,-0.0605422,0.166114,0.1 799536,0.0137997,-0.032218,0.0137994,0.1958904,0.0185997,-0.0524213,0. 0302659,0.1661269,-0.1043564,0.0000029,-0.0000007,0.0000154,-0.4050063 ,-0.0880344,-0.0000004,0.0136989,-0.1964339,0.1799536,-0.0137997,0.032 218,-0.0137994,0.1958904,0.0185997,0.0524213,0.0302659,0.1661269|Polar =24.0946921,0.,24.0939841,0.,0.0004394,22.94851|PG=C03V [C3(B1N1),3SGV (H2)]|NImag=0||0.39591662,0.,0.39591662,0.,-0.00000053,0.19721176,-0.1 5510678,0.06856073,-0.03600735,0.16491246,0.06856061,-0.07594062,0.020 78837,-0.07710930,0.07587473,-0.02873810,0.01659167,-0.04198748,0.0417 4805,-0.02410250,0.05024662,-0.15510678,-0.06856073,0.03600735,-0.0129 0690,-0.00771690,0.00453402,0.16491246,-0.06856061,-0.07594062,0.02078 837,0.00771690,0.00702427,-0.00323427,0.07710930,0.07587473,0.02873810 ,0.01659167,-0.04198748,-0.00453402,-0.00323427,0.00436160,-0.04174805 ,-0.02410250,0.05024662,-0.05339582,0.,0.,0.00040032,0.00001134,-0.022 06025,0.00040032,-0.00001134,0.02206025,0.71411065,0.,-0.05339408,-0.0 0000275,0.00001212,0.00041240,0.01273693,-0.00001212,0.00041240,0.0127 3693,0.,0.71410970,0.,0.00000216,-0.05667636,-0.00133582,0.00077066,-0 .01414016,0.00133582,0.00077066,-0.01414016,0.,0.00000243,0.35766322,0 .00072497,0.,0.,-0.00062056,0.00008728,-0.00000272,-0.00062056,-0.0000 8728,0.00000272,-0.06391939,0.,0.,0.05919043,0.,0.00197434,-0.00269690 ,-0.00008076,-0.00000935,0.00066247,0.00008076,-0.00000935,0.00066247, 0.,-0.37736881,-0.11188906,0.,0.40297883,0.,-0.02324994,-0.00485757,-0 .00042054,0.00106192,0.00191797,0.00042054,0.00106192,0.00191797,0.,-0 .14031488,-0.08618920,0.,0.12844212,0.08776513,0.00166226,-0.00054113, -0.00233554,0.00144455,-0.00036227,0.00002661,-0.00016498,-0.00018225, 0.00057512,-0.29900696,0.13572763,-0.09689852,0.00221412,-0.00282031,0 .00036122,0.31703173,-0.00054117,0.00103738,0.00134849,-0.00036231,0.0 0102635,-0.00001543,-0.00035025,-0.00046488,-0.00032891,0.13572795,-0. 14228202,0.05594430,0.03196034,-0.01460988,0.01583806,-0.14886474,0.14 513753,-0.02013491,0.01162499,-0.00485723,0.00114534,-0.00066116,-0.00 667793,0.00112988,-0.00016671,0.00191786,-0.12151584,0.07015715,-0.086 18914,0.01389677,-0.00760620,0.00306189,0.11123414,-0.06422106,0.08776 513,-0.03635706,-0.00000016,0.00000021,0.00204174,0.01634720,0.0050677 7,0.00204194,-0.01634707,-0.00506776,0.00041919,-0.00000012,0.00000025 ,0.00081714,0.00000004,-0.00000009,-0.00015933,-0.00017898,0.00070931, 0.03135555,-0.00000022,-0.19469053,-0.04157553,0.00091302,-0.00792353, -0.00230966,-0.00091253,-0.00792290,-0.00230954,-0.00000051,0.00039309 ,-0.00154359,0.00000008,0.00165375,0.00132248,-0.00034699,-0.00047054, -0.00089516,0.00000019,0.20943164,0.00000012,-0.03318439,-0.04198828,0 .00053404,0.00554363,0.00436155,-0.00053376,0.00554357,0.00436150,-0.0 0000019,-0.02547279,-0.01413968,0.00000006,0.00003075,-0.00667793,0.00 057241,-0.00033361,0.00191786,-0.00000065,0.04820612,0.05024662,0.0016 6226,0.00054113,0.00233554,-0.00016498,0.00018225,-0.00057512,0.001444 55,0.00036227,-0.00002661,-0.29900696,-0.13572763,0.09689852,0.0022141 2,0.00282031,-0.00036122,-0.02302188,-0.01739033,0.01353555,-0.0001593 3,0.00034705,-0.00057235,0.31703173,0.00054117,0.00103738,0.00134849,0 .00035025,-0.00046488,-0.00032891,0.00036231,0.00102635,-0.00001543,-0 .13572795,-0.14228202,0.05594430,-0.03196034,-0.01460988,0.01583806,0. 01739033,0.01062613,-0.00823185,0.00017902,-0.00047058,-0.00033359,0.1 4886474,0.14513753,0.02013491,0.01162499,-0.00485723,-0.00112988,-0.00 016671,0.00191786,-0.00114534,-0.00066116,-0.00667793,0.12151584,0.070 15715,-0.08618913,-0.01389677,-0.00760620,0.00306189,-0.01353555,-0.00 823186,0.00306189,-0.00070938,-0.00089516,0.00191797,-0.11123414,-0.06 422106,0.08776513||0.,0.,-0.00001453,-0.00009696,0.00005598,0.00003334 ,0.00009696,0.00005598,0.00003334,0.,0.,-0.00003103,0.,0.00001089,-0.0 0001815,0.00000943,-0.00000545,-0.00001815,0.,-0.00011196,0.00003334,- 0.00000943,-0.00000545,-0.00001815|||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 17:22:42 2018.