Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6980. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=H:\Inorganic Computational Chemistry\NK_NH3BH3_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24176 -1.17092 -0.01264 H -1.24175 0.57451 1.02036 H -1.24175 0.59641 -1.00772 H 1.09679 0.95071 0.01026 H 1.0968 -0.48424 0.8182 H 1.0968 -0.46646 -0.82846 B -0.9368 0. 0. N 0.73127 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241757 -1.170915 -0.012641 2 1 0 -1.241748 0.574512 1.020363 3 1 0 -1.241750 0.596407 -1.007720 4 1 0 1.096789 0.950708 0.010260 5 1 0 1.096802 -0.484235 0.818201 6 1 0 1.096800 -0.466462 -0.828463 7 5 0 -0.936799 -0.000001 0.000000 8 7 0 0.731265 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028203 2.028201 0.000000 4 H 3.157627 2.574993 2.574991 0.000000 5 H 2.575012 2.575001 3.157626 1.646764 0.000000 6 H 2.575008 3.157624 2.575003 1.646763 1.646760 7 B 1.210041 1.210041 1.210040 2.244868 2.244876 8 N 2.294344 2.294338 2.294339 1.018607 1.018603 6 7 8 6 H 0.000000 7 B 2.244875 0.000000 8 N 1.018603 1.668064 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.009427 1.146841 1.264053 2 1 0 -1.008662 -0.617816 1.230466 3 1 0 1.019467 -0.600681 1.230046 4 1 0 0.007625 -0.929458 -1.114876 5 1 0 -0.827771 0.489409 -1.087284 6 1 0 0.818930 0.503326 -1.087624 7 5 0 0.000347 -0.018017 0.936625 8 7 0 -0.000271 0.014066 -0.731130 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686196 17.4993006 17.4992919 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349866247 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2246888889 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.08D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.06D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.25D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.33D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00004 -0.00063 0.00783 -0.00220 0.02006 2 2S 0.00008 0.00507 0.00792 -0.00211 0.01923 3 3PX 0.00000 0.00000 0.00001 0.00090 0.00010 4 3PY -0.00001 -0.00029 -0.00132 0.00005 -0.00043 5 3PZ 0.00002 -0.00010 -0.00086 0.00007 -0.00060 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01628 -0.01194 7 2S 0.00008 0.00507 0.00792 -0.01560 -0.01144 8 3PX 0.00001 0.00026 0.00116 -0.00004 -0.00060 9 3PY 0.00001 0.00015 0.00070 -0.00065 0.00049 10 3PZ 0.00002 -0.00009 -0.00082 0.00047 0.00036 11 3 H 1S 0.00004 -0.00063 0.00783 0.01848 -0.00813 12 2S 0.00008 0.00507 0.00792 0.01771 -0.00779 13 3PX -0.00001 -0.00026 -0.00117 -0.00017 0.00057 14 3PY 0.00001 0.00015 0.00068 0.00053 0.00063 15 3PZ 0.00002 -0.00009 -0.00082 -0.00053 0.00025 16 4 H 1S 0.00022 0.00012 0.13830 0.02989 -0.27239 17 2S -0.00040 0.00134 0.01201 0.01686 -0.15367 18 3PX 0.00000 0.00000 -0.00015 0.01209 0.00140 19 3PY -0.00008 0.00013 0.01836 0.00111 -0.00916 20 3PZ -0.00003 0.00023 0.00564 0.00073 -0.00668 21 5 H 1S 0.00022 0.00012 0.13830 -0.25084 0.11031 22 2S -0.00040 0.00134 0.01201 -0.14151 0.06223 23 3PX -0.00007 0.00011 0.01607 -0.00504 0.00877 24 3PY 0.00004 -0.00007 -0.00920 0.00860 0.00779 25 3PZ -0.00003 0.00023 0.00510 -0.00582 0.00278 26 6 H 1S 0.00022 0.00012 0.13830 0.22096 0.16208 27 2S -0.00040 0.00134 0.01201 0.12465 0.09144 28 3PX 0.00007 -0.00011 -0.01591 -0.00285 -0.00975 29 3PY 0.00004 -0.00007 -0.00947 -0.01013 0.00558 30 3PZ -0.00003 0.00023 0.00511 0.00508 0.00398 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 -0.00001 33 2PX 0.00000 0.00000 -0.00002 0.04717 0.00477 34 2PY 0.00000 0.00003 0.00080 -0.00477 0.04717 35 2PZ -0.00021 -0.00146 -0.04151 -0.00011 0.00091 36 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00180 -0.00018 38 3PY 0.00000 -0.00003 -0.00018 0.00018 -0.00180 39 3PZ 0.00024 0.00134 0.00934 0.00000 -0.00003 40 4XX 0.00000 -0.00921 -0.00343 0.00009 -0.00078 41 4YY 0.00000 -0.00921 -0.00342 -0.00012 0.00102 42 4ZZ 0.00046 -0.00924 0.01343 0.00003 -0.00024 43 4XY 0.00000 0.00000 0.00000 -0.00076 -0.00010 44 4XZ 0.00000 0.00000 0.00001 -0.00728 -0.00074 45 4YZ -0.00001 0.00000 -0.00037 0.00073 -0.00724 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00002 0.49232 0.04981 49 2PY 0.00002 0.00001 0.00123 -0.04980 0.49223 50 2PZ -0.00085 -0.00036 -0.06393 -0.00114 0.00944 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00001 0.25182 0.02548 53 3PY -0.00001 -0.00003 0.00040 -0.02547 0.25177 54 3PZ 0.00033 0.00170 -0.02085 -0.00058 0.00483 55 4XX -0.00828 -0.00020 -0.00880 -0.00158 0.01233 56 4YY -0.00828 -0.00020 -0.00880 0.00150 -0.01168 57 4ZZ -0.00847 -0.00058 -0.00782 0.00008 -0.00065 58 4XY 0.00000 0.00000 0.00000 0.01460 0.00184 59 4XZ 0.00000 0.00000 0.00000 -0.01908 -0.00193 60 4YZ 0.00000 0.00001 -0.00002 0.00199 -0.01961 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S 0.10019 -0.13724 0.25426 0.09625 0.01760 2 2S 0.07595 -0.14668 0.29750 0.11262 -0.10497 3 3PX 0.00006 -0.00005 -0.00188 0.00509 0.00002 4 3PY -0.00726 0.00600 -0.00515 -0.00190 -0.00176 5 3PZ -0.00309 -0.00054 -0.00473 -0.00179 0.00456 6 2 H 1S 0.10019 -0.13724 -0.04377 -0.26832 0.01760 7 2S 0.07595 -0.14668 -0.05121 -0.31396 -0.10497 8 3PX 0.00630 -0.00516 -0.00349 -0.00430 0.00144 9 3PY 0.00377 -0.00302 0.00414 -0.00364 0.00076 10 3PZ -0.00288 -0.00071 0.00088 0.00482 0.00461 11 3 H 1S 0.10019 -0.13724 -0.21049 0.17207 0.01760 12 2S 0.07595 -0.14668 -0.24629 0.20133 -0.10497 13 3PX -0.00637 0.00521 0.00545 -0.00101 -0.00145 14 3PY 0.00366 -0.00294 0.00078 0.00545 0.00073 15 3PZ -0.00288 -0.00071 0.00385 -0.00303 0.00461 16 4 H 1S -0.06602 -0.04112 0.06196 0.02346 -0.06483 17 2S -0.03296 -0.06123 0.06520 0.02468 -0.84307 18 3PX 0.00005 0.00003 0.00060 -0.00161 -0.00010 19 3PY -0.00628 -0.00313 0.00107 0.00039 0.01186 20 3PZ 0.00807 0.00989 -0.00209 -0.00079 0.00264 21 5 H 1S -0.06601 -0.04112 -0.05129 0.04193 -0.06482 22 2S -0.03295 -0.06123 -0.05398 0.04413 -0.84306 23 3PX -0.00533 -0.00255 -0.00128 -0.00005 0.01036 24 3PY 0.00286 0.00125 -0.00056 -0.00147 -0.00591 25 3PZ 0.00825 0.00998 0.00174 -0.00146 0.00230 26 6 H 1S -0.06601 -0.04112 -0.01067 -0.06539 -0.06482 27 2S -0.03295 -0.06123 -0.01122 -0.06881 -0.84306 28 3PX 0.00528 0.00253 0.00101 0.00079 -0.01026 29 3PY 0.00295 0.00130 -0.00138 0.00075 -0.00608 30 3PZ 0.00825 0.00998 0.00034 0.00224 0.00230 31 7 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 32 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 33 2PX -0.00003 -0.00009 -0.13549 0.34897 0.00004 34 2PY 0.00143 0.00452 0.34891 0.13547 -0.00227 35 2PZ -0.07406 -0.23489 0.00676 0.00248 0.11809 36 3S 0.15365 -0.13997 0.00000 0.00000 0.21156 37 3PX 0.00000 -0.00002 -0.05692 0.14662 0.00008 38 3PY 0.00024 0.00096 0.14659 0.05692 -0.00431 39 3PZ -0.01272 -0.04995 0.00284 0.00104 0.22364 40 4XX -0.00312 -0.01772 -0.01976 -0.00710 -0.00123 41 4YY -0.00312 -0.01770 0.01956 0.00702 -0.00123 42 4ZZ 0.01027 0.03162 0.00019 0.00007 -0.00569 43 4XY 0.00000 0.00000 0.00824 -0.02291 0.00000 44 4XZ 0.00001 0.00002 -0.00199 0.00512 0.00000 45 4YZ -0.00030 -0.00110 0.00599 0.00232 0.00010 46 8 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 47 2S 0.02581 0.12067 0.00000 0.00000 0.19937 48 2PX 0.00014 0.00014 0.02602 -0.06701 -0.00006 49 2PY -0.00751 -0.00731 -0.06700 -0.02601 0.00308 50 2PZ 0.39108 0.37999 -0.00130 -0.00047 -0.16049 51 3S 0.05278 0.22895 0.00000 0.00000 1.77329 52 3PX 0.00009 0.00009 0.00844 -0.02174 -0.00011 53 3PY -0.00473 -0.00492 -0.02174 -0.00844 0.00579 54 3PZ 0.24646 0.25598 -0.00042 -0.00015 -0.30128 55 4XX -0.00144 0.00034 -0.00522 -0.00186 -0.04114 56 4YY -0.00143 0.00033 0.00472 0.00168 -0.04113 57 4ZZ 0.00291 -0.01054 0.00050 0.00018 -0.02854 58 4XY 0.00000 0.00000 0.00228 -0.00630 0.00000 59 4XZ 0.00000 0.00000 -0.00570 0.01467 0.00001 60 4YZ -0.00010 0.00024 0.01489 0.00578 -0.00028 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22063 1 1 H 1S -0.00730 0.00009 -0.04528 -0.00746 0.10392 2 2S 0.02726 -0.00032 -0.31443 -0.13561 1.88959 3 3PX -0.00002 -0.00215 0.00004 0.01720 0.00123 4 3PY -0.00034 -0.00001 -0.00416 0.00014 0.00005 5 3PZ -0.00359 0.00004 0.01314 -0.00002 0.00017 6 2 H 1S 0.00372 0.00628 -0.04528 0.09373 -0.04550 7 2S -0.01390 -0.02344 -0.31445 1.70423 -0.82734 8 3PX 0.00076 -0.00086 0.00337 0.00379 0.00789 9 3PY -0.00174 0.00071 0.00173 -0.00651 -0.01336 10 3PZ 0.00179 0.00309 0.01325 0.00003 -0.00033 11 3 H 1S 0.00357 -0.00636 -0.04528 -0.08627 -0.05842 12 2S -0.01335 0.02376 -0.31444 -1.56862 -1.06223 13 3PX -0.00075 -0.00083 -0.00340 0.00473 -0.00705 14 3PY -0.00177 -0.00068 0.00167 0.00843 -0.01241 15 3PZ 0.00172 -0.00313 0.01325 0.00002 -0.00033 16 4 H 1S 0.13876 -0.00162 0.04232 0.00389 -0.05427 17 2S 1.57172 -0.01838 0.43320 0.00740 -0.10305 18 3PX 0.00013 0.00816 0.00002 -0.00142 -0.00010 19 3PY -0.00452 0.00012 -0.00213 -0.00006 0.00063 20 3PZ -0.00580 0.00007 0.00395 -0.00132 0.01845 21 5 H 1S -0.06797 0.12098 0.04232 0.04505 0.03051 22 2S -0.76995 1.37035 0.43322 0.08554 0.05793 23 3PX 0.00548 -0.00154 -0.00178 -0.00111 0.00009 24 3PY 0.00502 0.00556 0.00093 0.00000 0.00150 25 3PZ 0.00290 -0.00488 0.00401 -0.01530 -0.01033 26 6 H 1S -0.07078 -0.11935 0.04232 -0.04894 0.02376 27 2S -0.80179 -1.35197 0.43322 -0.09293 0.04511 28 3PX -0.00560 -0.00132 0.00177 -0.00108 -0.00028 29 3PY 0.00480 -0.00570 0.00096 -0.00024 0.00148 30 3PZ 0.00301 0.00481 0.00401 0.01662 -0.00804 31 7 B 1S 0.00000 0.00000 0.03311 0.00000 0.00000 32 2S 0.00000 0.00000 -0.02363 0.00000 0.00000 33 2PX 0.00010 0.03245 0.00013 0.30185 0.02423 34 2PY 0.03244 -0.00010 -0.00695 0.02422 -0.30180 35 2PZ 0.00063 -0.00001 0.36088 0.00036 -0.00582 36 3S -0.00001 0.00000 -0.16975 0.00000 -0.00001 37 3PX -0.00046 -0.14047 0.00050 1.88737 0.15148 38 3PY -0.14044 0.00046 -0.02623 0.15146 -1.88702 39 3PZ -0.00270 0.00006 1.36252 0.00222 -0.03638 40 4XX -0.00413 0.00011 -0.01402 0.00091 -0.01679 41 4YY 0.00434 -0.00012 -0.01401 -0.00088 0.01631 42 4ZZ -0.00020 0.00000 0.00820 -0.00003 0.00048 43 4XY -0.00014 -0.00465 0.00000 0.01965 0.00109 44 4XZ -0.00002 -0.00627 0.00001 -0.01382 -0.00111 45 4YZ -0.00608 0.00002 -0.00049 -0.00117 0.01456 46 8 N 1S 0.00000 0.00000 -0.02416 0.00000 0.00000 47 2S 0.00000 0.00000 0.04944 0.00000 0.00000 48 2PX 0.00135 0.41470 0.00012 -0.00563 -0.00045 49 2PY 0.41462 -0.00134 -0.00642 -0.00045 0.00563 50 2PZ 0.00797 -0.00018 0.33378 -0.00001 0.00011 51 3S 0.00002 0.00000 0.17941 0.00000 -0.00001 52 3PX 0.00324 0.99876 0.00030 -0.19314 -0.01550 53 3PY 0.99858 -0.00324 -0.01543 -0.01550 0.19311 54 3PZ 0.01920 -0.00043 0.80198 -0.00022 0.00372 55 4XX -0.01255 0.00036 0.00650 -0.00008 0.00180 56 4YY 0.01252 -0.00036 0.00649 0.00000 -0.00061 57 4ZZ 0.00003 0.00000 -0.03136 0.00007 -0.00118 58 4XY -0.00041 -0.01450 0.00000 -0.00275 -0.00018 59 4XZ 0.00000 0.00043 -0.00002 0.03540 0.00284 60 4YZ 0.00099 0.00000 0.00084 0.00285 -0.03546 16 17 18 19 20 V V V V V Eigenvalues -- 0.24956 0.45500 0.45500 0.47855 0.65294 1 1 H 1S 0.00252 0.06386 -0.24383 -0.08517 -0.04581 2 2S -1.37646 0.02332 -0.08906 0.07359 0.23442 3 3PX 0.00004 0.00340 0.00056 -0.00010 -0.01778 4 3PY -0.00431 -0.00957 0.03665 0.01119 -0.00463 5 3PZ 0.00052 -0.00299 0.01142 -0.00729 -0.01610 6 2 H 1S 0.00253 0.17923 0.17722 -0.08517 0.12517 7 2S -1.37647 0.06546 0.06473 0.07360 -0.64072 8 3PX 0.00370 0.02457 0.02184 -0.00952 -0.01275 9 3PY 0.00217 0.01181 0.01584 -0.00546 -0.00496 10 3PZ 0.00064 -0.00766 -0.00749 -0.00761 0.04370 11 3 H 1S 0.00252 -0.24309 0.06661 -0.08517 -0.07938 12 2S -1.37648 -0.08878 0.02433 0.07360 0.40625 13 3PX -0.00374 0.03243 -0.00713 0.00961 -0.01457 14 3PY 0.00210 -0.01752 0.00790 -0.00530 -0.00833 15 3PZ 0.00064 0.01033 -0.00277 -0.00761 -0.02792 16 4 H 1S -0.00704 -0.03588 0.13700 -0.11974 0.25666 17 2S -0.04263 -0.02732 0.10430 0.16127 -0.08588 18 3PX 0.00005 0.01560 0.00416 -0.00014 0.06126 19 3PY -0.00572 0.00243 -0.00873 0.01595 0.00408 20 3PZ -0.00784 0.00740 -0.02825 -0.03010 0.00206 21 5 H 1S -0.00704 0.13658 -0.03742 -0.11974 0.44478 22 2S -0.04264 0.10398 -0.02849 0.16125 -0.14882 23 3PX -0.00511 -0.00598 0.00988 0.01337 0.03067 24 3PY 0.00304 0.00882 0.01215 -0.00699 0.04144 25 3PZ -0.00767 -0.02783 0.00790 -0.03054 0.00425 26 6 H 1S -0.00704 -0.10070 -0.09957 -0.11974 -0.70143 27 2S -0.04264 -0.07667 -0.07581 0.16125 0.23469 28 3PX 0.00505 -0.00013 -0.01164 -0.01326 0.01357 29 3PY 0.00312 -0.01364 0.00607 -0.00721 -0.00358 30 3PZ -0.00767 0.02038 0.02053 -0.03054 -0.00554 31 7 B 1S -0.19484 0.00000 0.00000 -0.00082 0.00000 32 2S 0.29662 0.00000 -0.00001 0.21443 -0.00003 33 2PX -0.00001 -0.96373 -0.24373 -0.00041 0.19351 34 2PY 0.00041 0.24368 -0.96356 0.02138 0.07692 35 2PZ -0.02157 0.00504 -0.01844 -1.11176 0.00140 36 3S 3.13738 0.00000 0.00001 -0.42986 0.00007 37 3PX -0.00001 1.31938 0.33367 0.00047 -0.96963 38 3PY 0.00084 -0.33360 1.31915 -0.02471 -0.38545 39 3PZ -0.04465 -0.00690 0.02525 1.28525 -0.00705 40 4XX 0.03482 -0.00907 0.03235 0.00084 -0.00668 41 4YY 0.03482 0.00894 -0.03190 0.00085 0.00824 42 4ZZ 0.03510 0.00012 -0.00045 0.02943 -0.00157 43 4XY 0.00000 0.03760 0.01052 0.00000 -0.01828 44 4XZ 0.00000 -0.01251 -0.00316 0.00001 -0.12479 45 4YZ -0.00001 0.00353 -0.01395 -0.00064 -0.04928 46 8 N 1S 0.04561 0.00000 0.00000 0.00821 0.00000 47 2S -0.07648 0.00000 0.00000 -0.15543 0.00000 48 2PX -0.00003 0.05445 0.01377 -0.00002 -0.35718 49 2PY 0.00174 -0.01377 0.05444 0.00099 -0.14199 50 2PZ -0.09037 -0.00029 0.00104 -0.05148 -0.00262 51 3S -0.59494 0.00000 0.00000 0.50759 0.00000 52 3PX -0.00020 -0.06333 -0.01602 -0.00003 1.08893 53 3PY 0.01042 0.01601 -0.06331 0.00176 0.43287 54 3PZ -0.54147 0.00033 -0.00121 -0.09146 0.00794 55 4XX 0.00356 0.00848 -0.03024 -0.07585 -0.04714 56 4YY 0.00357 -0.00829 0.02952 -0.07578 0.04618 57 4ZZ 0.04103 -0.00020 0.00073 0.10735 0.00096 58 4XY 0.00000 -0.03534 -0.00988 0.00000 -0.14924 59 4XZ 0.00002 0.02090 0.00528 0.00008 0.07167 60 4YZ -0.00083 -0.00563 0.02224 -0.00407 0.03070 21 22 23 24 25 V V V V V Eigenvalues -- 0.65294 0.66862 0.78871 0.80133 0.80133 1 1 H 1S -0.11810 -0.21646 -0.25800 -0.10516 -0.00099 2 2S 0.60444 -0.58784 -0.27879 0.03301 0.00031 3 3PX 0.00700 0.00003 0.00013 -0.00006 0.00324 4 3PY -0.01149 -0.00429 -0.01537 0.00281 0.00005 5 3PZ -0.04153 -0.01385 0.00491 -0.02870 -0.00027 6 2 H 1S 0.01937 -0.21647 -0.25798 0.05177 0.09159 7 2S -0.09924 -0.58779 -0.27879 -0.01618 -0.02871 8 3PX 0.00784 0.00392 0.01317 -0.00047 0.00251 9 3PY -0.01743 0.00258 0.00765 0.00272 -0.00086 10 3PZ 0.00644 -0.01372 0.00535 0.01420 0.02502 11 3 H 1S 0.09870 -0.21647 -0.25798 0.05349 -0.09060 12 2S -0.50530 -0.58780 -0.27879 -0.01672 0.02840 13 3PX 0.00310 -0.00397 -0.01329 0.00039 0.00249 14 3PY -0.01617 0.00251 0.00742 0.00271 0.00095 15 3PZ 0.03422 -0.01372 0.00536 0.01466 -0.02475 16 4 H 1S 0.66178 0.18913 -0.54936 -0.48179 -0.00453 17 2S -0.22143 0.04832 0.26712 1.64272 0.01546 18 3PX -0.02385 -0.00002 -0.00065 -0.00087 -0.03402 19 3PY 0.00898 0.00274 0.07769 0.14250 0.00105 20 3PZ 0.00534 0.03259 0.01134 0.06896 0.00066 21 5 H 1S -0.55315 0.18919 -0.54926 0.24493 -0.41504 22 2S 0.18508 0.04831 0.26680 -0.83480 1.41493 23 3PX 0.01355 0.00294 0.06777 -0.07805 0.09930 24 3PY 0.03975 -0.00229 -0.03855 0.01116 -0.07714 25 3PZ -0.00355 0.03249 0.00907 -0.03341 0.05551 26 6 H 1S -0.10861 0.18919 -0.54926 0.23708 0.41958 27 2S 0.03634 0.04831 0.26680 -0.80802 -1.43040 28 3PX -0.03165 -0.00289 -0.06710 0.07597 0.09941 29 3PY 0.05677 -0.00234 -0.03969 0.01100 0.07903 30 3PZ 0.00026 0.03249 0.00910 -0.03239 -0.05618 31 7 B 1S -0.00001 -0.10329 -0.05773 0.00001 0.00000 32 2S -0.00006 -1.00565 -0.75709 0.00010 0.00000 33 2PX -0.07694 -0.00002 0.00010 0.00173 -0.09662 34 2PY 0.19347 0.00101 -0.00503 -0.09661 -0.00173 35 2PZ 0.00374 -0.05293 0.26071 -0.00189 0.00000 36 3S 0.00014 2.33567 2.22010 -0.00030 -0.00001 37 3PX 0.38551 0.00018 -0.00022 -0.00123 0.06912 38 3PY -0.96945 -0.00902 0.01146 0.06911 0.00123 39 3PZ -0.01877 0.47149 -0.59528 0.00141 0.00000 40 4XX -0.01787 -0.03205 -0.09007 0.02470 -0.00018 41 4YY 0.02203 -0.03211 -0.08999 -0.02476 0.00018 42 4ZZ -0.00418 -0.19779 0.13233 0.00006 0.00000 43 4XY 0.00662 0.00000 0.00000 0.00022 0.02846 44 4XZ 0.04961 -0.00007 0.00009 -0.00005 0.00310 45 4YZ -0.12393 0.00369 -0.00494 0.00200 0.00004 46 8 N 1S 0.00000 0.02549 -0.04287 0.00001 0.00000 47 2S -0.00001 -0.15097 0.56194 -0.00007 0.00000 48 2PX 0.14201 -0.00026 -0.00001 0.01528 -0.85567 49 2PY -0.35711 0.01348 0.00048 -0.85551 -0.01529 50 2PZ -0.00696 -0.69999 -0.03068 -0.01645 0.00002 51 3S 0.00000 -0.22931 -1.26354 0.00016 0.00000 52 3PX -0.43295 0.00035 -0.00022 -0.02754 1.54165 53 3PY 1.08873 -0.01878 0.01198 1.54136 0.02754 54 3PZ 0.02113 0.97323 -0.61269 0.02973 -0.00004 55 4XX -0.12806 0.01025 -0.02224 0.15389 -0.00123 56 4YY 0.12551 0.01020 -0.02222 -0.14952 0.00123 57 4ZZ 0.00254 -0.09725 0.14363 -0.00438 0.00000 58 4XY 0.05507 0.00000 0.00000 0.00124 0.18014 59 4XZ -0.02852 -0.00005 0.00007 0.00227 -0.12578 60 4YZ 0.07728 0.00238 -0.00370 -0.13254 -0.00235 26 27 28 29 30 V V V V V Eigenvalues -- 0.88737 0.95655 0.95655 0.99942 1.18498 1 1 H 1S -0.19561 0.20192 -0.79452 0.57105 -0.07680 2 2S -0.67230 -0.43652 1.71763 -1.61113 0.08856 3 3PX 0.00000 -0.04599 -0.01110 -0.00048 0.01172 4 3PY 0.00029 0.01621 -0.06542 0.05666 -0.04287 5 3PZ 0.00312 0.00337 -0.01322 -0.00181 0.10481 6 2 H 1S -0.19561 -0.78904 0.22238 0.57105 0.04620 7 2S -0.67231 1.70576 -0.48075 -1.61115 -0.05329 8 3PX -0.00030 0.04959 -0.03891 -0.04879 -0.06080 9 3PY -0.00024 0.04431 0.02986 -0.02866 0.05590 10 3PZ 0.00311 -0.01104 0.00394 -0.00344 -0.06246 11 3 H 1S -0.19561 0.58711 0.57212 0.57106 0.03059 12 2S -0.67231 -1.26922 -1.23683 -1.61117 -0.03529 13 3PX 0.00031 0.02590 0.05778 0.04927 0.05817 14 3PY -0.00023 -0.05276 0.00606 -0.02783 0.07047 15 3PZ 0.00311 0.00781 0.00871 -0.00346 -0.04074 16 4 H 1S 0.13031 0.02271 -0.08935 -0.11554 0.09304 17 2S -1.08029 0.07812 -0.30737 0.07464 0.12309 18 3PX 0.00057 0.03991 0.01033 -0.00012 0.02249 19 3PY -0.06803 0.00558 -0.02054 0.01490 -0.03890 20 3PZ -0.01463 -0.00094 0.00367 0.02351 0.12751 21 5 H 1S 0.13031 0.06603 0.06434 -0.11553 -0.03706 22 2S -1.08029 0.22713 0.22134 0.07464 -0.04903 23 3PX -0.05944 0.02739 -0.00167 0.01337 0.09859 24 3PY 0.03390 0.01761 -0.03293 -0.00801 0.14551 25 3PZ -0.01265 -0.00268 -0.00356 0.02307 -0.04833 26 6 H 1S 0.13031 -0.08873 0.02501 -0.11554 -0.05598 27 2S -1.08029 -0.30525 0.08603 0.07464 -0.07406 28 3PX 0.05885 0.02326 0.01517 -0.01322 -0.09625 29 3PY 0.03490 0.00064 -0.03709 -0.00823 0.12147 30 3PZ -0.01267 0.00404 -0.00186 0.02307 -0.07480 31 7 B 1S -0.08731 0.00000 0.00000 0.02238 0.00000 32 2S -1.38960 0.00000 0.00001 -1.68257 -0.00001 33 2PX 0.00001 -0.57876 -0.15230 -0.00011 0.00810 34 2PY -0.00061 -0.15228 0.57865 0.00567 0.07446 35 2PZ 0.03178 -0.00272 0.01120 -0.29446 0.00143 36 3S 4.21716 -0.00001 -0.00004 4.48846 0.00003 37 3PX -0.00032 1.29057 0.33962 0.00013 -0.01172 38 3PY 0.01648 0.33957 -1.29034 -0.00612 -0.10773 39 3PZ -0.85749 0.00606 -0.02496 0.31718 -0.00208 40 4XX -0.06601 -0.07581 0.32134 0.13199 0.23317 41 4YY -0.06595 0.07445 -0.31580 0.13187 -0.25198 42 4ZZ 0.08357 0.00135 -0.00555 -0.17488 0.01881 43 4XY 0.00000 -0.37406 -0.08852 0.00000 0.03523 44 4XZ 0.00006 0.15501 0.04084 -0.00013 0.06246 45 4YZ -0.00332 0.04446 -0.16913 0.00682 0.56287 46 8 N 1S 0.01408 0.00000 0.00000 -0.01121 0.00000 47 2S -0.73949 0.00000 0.00000 0.30360 0.00001 48 2PX 0.00023 -0.13888 -0.03655 0.00004 -0.00846 49 2PY -0.01218 -0.03654 0.13886 -0.00199 -0.07773 50 2PZ 0.63355 -0.00065 0.00268 0.10347 -0.00149 51 3S 1.37345 0.00001 0.00000 -0.90110 -0.00002 52 3PX -0.00073 0.37678 0.09915 -0.00014 0.03357 53 3PY 0.03788 0.09914 -0.37671 0.00731 0.30842 54 3PZ -1.96964 0.00177 -0.00728 -0.38021 0.00591 55 4XX -0.04597 -0.01139 0.04801 0.03860 -0.21992 56 4YY -0.04600 0.01194 -0.05030 0.03858 0.23211 57 4ZZ -0.11944 -0.00055 0.00228 -0.00980 -0.01219 58 4XY 0.00000 -0.05413 -0.01272 0.00000 -0.03352 59 4XZ -0.00003 -0.06972 -0.01834 -0.00002 -0.04075 60 4YZ 0.00163 -0.01779 0.06756 0.00108 -0.36408 31 32 33 34 35 V V V V V Eigenvalues -- 1.18498 1.44148 1.54901 1.54901 1.66068 1 1 H 1S 0.00901 0.21641 -0.04547 0.14002 0.27586 2 2S -0.01040 0.41926 -0.07493 0.23072 -0.42646 3 3PX 0.09652 -0.00008 0.03926 0.01314 -0.00037 4 3PY 0.00586 0.01058 0.01235 -0.03691 0.04602 5 3PZ -0.01232 0.02665 -0.06843 0.21071 0.08192 6 2 H 1S 0.06199 0.21641 -0.09853 -0.10941 0.27585 7 2S -0.07150 0.41924 -0.16236 -0.18027 -0.42647 8 3PX 0.00096 -0.00955 -0.00443 -0.03631 -0.04098 9 3PY -0.06519 -0.00613 -0.03541 0.01399 -0.02570 10 3PZ -0.08654 0.02632 -0.14945 -0.16489 0.08055 11 3 H 1S -0.07101 0.21641 0.14401 -0.03065 0.27584 12 2S 0.08189 0.41924 0.23729 -0.05049 -0.42647 13 3PX -0.01396 0.00966 -0.02517 0.02621 0.04144 14 3PY 0.05024 -0.00597 0.02001 0.03258 -0.02500 15 3PZ 0.09866 0.02631 0.21783 -0.04564 0.08053 16 4 H 1S -0.01092 -0.52001 -0.05643 0.17376 0.28367 17 2S -0.01445 -0.26032 -0.04551 0.14015 0.02257 18 3PX 0.18852 -0.00014 -0.08930 -0.03029 0.00025 19 3PY 0.00618 0.01707 -0.04328 0.13070 -0.03141 20 3PZ -0.01501 0.01960 0.09525 -0.29326 -0.07007 21 5 H 1S 0.08604 -0.52002 0.17868 -0.03799 0.28366 22 2S 0.11383 -0.26033 0.14413 -0.03065 0.02257 23 3PX 0.00757 0.01518 0.10235 -0.06927 -0.02853 24 3PY 0.07976 -0.00896 -0.07469 -0.06799 0.01747 25 3PZ 0.12014 0.01911 -0.30565 0.06343 -0.06912 26 6 H 1S -0.07512 -0.52002 -0.12227 -0.13572 0.28366 27 2S -0.09938 -0.26033 -0.09862 -0.10948 0.02257 28 3PX 0.03203 -0.01502 0.04051 0.11645 0.02820 29 3PY -0.11077 -0.00922 0.10108 -0.00917 0.01795 30 3PZ -0.10570 0.01911 0.21006 0.23085 -0.06913 31 7 B 1S 0.00000 0.08794 0.00000 0.00000 0.00348 32 2S 0.00000 0.46560 0.00000 -0.00001 -0.76177 33 2PX 0.07447 0.00015 -0.01201 -0.00379 0.00003 34 2PY -0.00810 -0.00765 0.00379 -0.01201 -0.00150 35 2PZ -0.00018 0.39784 0.00008 -0.00025 0.07812 36 3S 0.00000 -2.99148 -0.00003 0.00011 1.62300 37 3PX -0.10774 0.00029 -0.55860 -0.17619 -0.00021 38 3PY 0.01172 -0.01505 0.17616 -0.55850 0.01119 39 3PZ 0.00027 0.78108 0.00360 -0.01071 -0.58226 40 4XX -0.03100 -0.02017 -0.08389 0.24515 -0.34325 41 4YY 0.03342 -0.02019 0.08892 -0.26008 -0.34281 42 4ZZ -0.00242 -0.02554 -0.00503 0.01493 0.87950 43 4XY 0.25818 0.00000 0.27412 0.09460 -0.00001 44 4XZ 0.57356 0.00000 0.45937 0.14493 0.00052 45 4YZ -0.06122 0.00014 -0.14131 0.44815 -0.02716 46 8 N 1S 0.00000 -0.12499 0.00000 0.00000 0.08454 47 2S 0.00000 -1.67462 -0.00002 0.00006 0.20724 48 2PX -0.07774 -0.00012 -0.12817 -0.04043 -0.00010 49 2PY 0.00846 0.00636 0.04042 -0.12815 0.00502 50 2PZ 0.00019 -0.33084 0.00082 -0.00243 -0.26096 51 3S 0.00001 4.73069 0.00004 -0.00015 -1.56654 52 3PX 0.30848 0.00033 0.63141 0.19916 0.00000 53 3PY -0.03357 -0.01723 -0.19912 0.63129 -0.00041 54 3PZ -0.00076 0.89666 -0.00405 0.01202 0.02174 55 4XX 0.02935 -0.25746 -0.06956 0.20333 -0.07750 56 4YY -0.03092 -0.25748 0.07403 -0.21661 -0.07730 57 4ZZ 0.00157 -0.27564 -0.00448 0.01330 0.48604 58 4XY -0.24675 0.00000 0.22682 0.07830 -0.00001 59 4XZ -0.37408 -0.00001 0.40856 0.12890 0.00024 60 4YZ 0.03959 0.00042 -0.12590 0.39926 -0.01251 36 37 38 39 40 V V V V V Eigenvalues -- 1.76070 1.76070 2.00515 2.08658 2.18092 1 1 H 1S 0.73085 -0.12772 0.00000 0.00000 0.02919 2 2S -0.16348 0.02857 0.00000 0.00000 0.12090 3 3PX 0.03411 0.20541 0.00130 0.57814 0.00317 4 3PY 0.20377 -0.03382 0.00001 0.00488 -0.02157 5 3PZ -0.04762 0.00828 0.00000 -0.00012 -0.09268 6 2 H 1S -0.47603 -0.56907 0.00000 0.00000 -0.01322 7 2S 0.10648 0.12729 0.00000 0.00000 -0.05475 8 3PX 0.03267 0.20368 -0.00066 -0.29330 0.01598 9 3PY 0.20387 -0.03590 0.00112 0.49815 -0.04878 10 3PZ 0.03747 0.03935 0.00002 0.00969 0.04085 11 3 H 1S -0.25482 0.69679 0.00000 0.00000 -0.01597 12 2S 0.05700 -0.15587 0.00000 0.00000 -0.06614 13 3PX 0.03490 0.20324 -0.00064 -0.28485 -0.01174 14 3PY 0.20458 -0.03194 -0.00113 -0.50303 -0.04768 15 3PZ 0.02189 -0.04981 -0.00002 -0.00957 0.04957 16 4 H 1S 0.05723 -0.01000 0.00000 0.00000 0.71037 17 2S -0.02581 0.00451 0.00000 0.00000 -0.06445 18 3PX 0.00515 0.02829 0.58642 -0.00132 0.01545 19 3PY -0.02112 0.00394 0.00496 -0.00001 -0.39702 20 3PZ 0.08152 -0.01425 -0.00012 0.00000 0.02083 21 5 H 1S -0.01996 0.05457 0.00000 0.00000 -0.38865 22 2S 0.00900 -0.02461 0.00000 0.00000 0.03525 23 3PX 0.01924 -0.01135 -0.28892 0.00065 0.09699 24 3PY 0.02068 0.01629 -0.51024 0.00115 -0.26881 25 3PZ -0.02817 0.07842 -0.00971 0.00002 -0.02078 26 6 H 1S -0.03728 -0.04457 0.00000 0.00000 -0.32173 27 2S 0.01681 0.02010 0.00000 0.00000 0.02919 28 3PX -0.02220 -0.00380 -0.29750 0.00067 -0.05411 29 3PY 0.01356 -0.02241 0.50528 -0.00114 -0.26193 30 3PZ -0.05309 -0.06422 0.00983 -0.00002 -0.01791 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00001 33 2PX -0.02115 -0.12735 0.00000 0.00000 0.00216 34 2PY -0.12733 0.02114 0.00000 0.00000 -0.03434 35 2PZ -0.00244 0.00045 0.00000 0.00000 -0.00066 36 3S 0.00000 0.00001 0.00000 0.00000 -0.00001 37 3PX -0.06472 -0.38974 0.00000 0.00000 0.01785 38 3PY -0.38967 0.06471 0.00000 0.00000 -0.28390 39 3PZ -0.00747 0.00139 0.00000 0.00000 -0.00547 40 4XX 0.62955 -0.12127 0.00000 0.00000 0.07362 41 4YY -0.61601 0.11876 0.00000 0.00000 -0.07882 42 4ZZ -0.01354 0.00251 0.00000 0.00000 0.00520 43 4XY 0.14084 0.73459 0.00000 0.00000 -0.00294 44 4XZ -0.06410 -0.38654 0.00000 0.00000 -0.00996 45 4YZ -0.41439 0.06890 0.00000 0.00000 0.15521 46 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX -0.00290 -0.01747 0.00000 0.00000 0.01521 49 2PY -0.01746 0.00290 0.00000 0.00000 -0.24196 50 2PZ -0.00033 0.00006 0.00000 0.00000 -0.00466 51 3S 0.00001 -0.00001 0.00000 0.00000 0.00002 52 3PX 0.02060 0.12408 0.00000 0.00000 -0.05419 53 3PY 0.12405 -0.02060 0.00000 0.00000 0.86201 54 3PZ 0.00238 -0.00044 0.00000 0.00000 0.01659 55 4XX 0.02435 -0.00469 0.00000 0.00000 0.53466 56 4YY -0.02390 0.00460 0.00000 0.00000 -0.52174 57 4ZZ -0.00046 0.00009 0.00000 0.00000 -0.01292 58 4XY 0.00544 0.02837 0.00000 0.00000 -0.02372 59 4XZ -0.00213 -0.01284 0.00000 0.00000 0.02331 60 4YZ -0.01392 0.00231 0.00000 0.00000 -0.39329 41 42 43 44 45 V V V V V Eigenvalues -- 2.18092 2.27028 2.27028 2.29435 2.44309 1 1 H 1S 0.00159 0.08534 -0.03236 0.06981 -0.07172 2 2S 0.00658 -0.27471 0.10417 -0.32748 0.25785 3 3PX -0.05536 0.04338 0.11127 -0.00023 0.28072 4 3PY -0.00164 -0.11110 0.04320 0.03100 0.03292 5 3PZ -0.00503 0.48886 -0.18538 0.16166 -0.35106 6 2 H 1S -0.02608 -0.01466 0.09010 0.06980 0.08402 7 2S -0.10799 0.04720 -0.29003 -0.32744 -0.30211 8 3PX -0.03068 0.04468 0.10273 -0.02934 -0.06370 9 3PY 0.00943 -0.10882 0.02814 -0.02042 0.15554 10 3PZ 0.08262 -0.08640 0.51884 0.16061 0.41510 11 3 H 1S 0.02449 -0.07071 -0.05773 0.06979 -0.01232 12 2S 0.10142 0.22763 0.18585 -0.32742 0.04427 13 3PX -0.03201 0.03618 0.10551 0.02975 0.22736 14 3PY -0.01521 -0.09952 0.05287 -0.01992 0.39447 15 3PZ -0.07769 -0.40869 -0.33118 0.16057 -0.05280 16 4 H 1S 0.03863 -0.06169 0.02339 -0.07908 0.03293 17 2S -0.00351 0.22945 -0.08699 -0.14062 0.18290 18 3PX -0.22207 0.09776 0.25236 -0.00015 -0.24039 19 3PY -0.02347 -0.20189 0.07899 0.02576 -0.01789 20 3PZ 0.00118 0.50269 -0.19066 0.28379 0.25164 21 5 H 1S 0.59589 0.05112 0.04173 -0.07908 0.00566 22 2S -0.05406 -0.19004 -0.15520 -0.14067 0.03140 23 3PX -0.34945 0.05463 0.21676 0.02728 -0.19324 24 3PY 0.05764 -0.21962 0.12466 -0.02086 -0.33828 25 3PZ 0.02511 -0.42394 -0.34039 0.28279 0.03683 26 6 H 1S -0.63452 0.01060 -0.06512 -0.07908 -0.03857 27 2S 0.05756 -0.03937 0.24219 -0.14066 -0.21432 28 3PX -0.35640 0.10693 0.19781 -0.02680 0.06402 29 3PY -0.09249 -0.24529 0.05563 -0.02131 -0.12868 30 3PZ -0.02707 -0.09175 0.53580 0.28282 -0.29764 31 7 B 1S 0.00000 0.00001 0.00000 -0.09086 0.00000 32 2S 0.00000 -0.00002 0.00000 0.25098 -0.00002 33 2PX -0.03434 0.03194 0.08214 -0.00024 -0.08538 34 2PY -0.00216 -0.08213 0.03193 0.01244 -0.11201 35 2PZ -0.00003 -0.00153 0.00058 -0.64689 -0.00214 36 3S -0.00001 -0.00023 0.00003 2.00733 0.00005 37 3PX -0.28396 -0.10800 -0.27775 -0.00031 -0.26914 38 3PY -0.01785 0.27770 -0.10798 0.01544 -0.35306 39 3PZ -0.00024 0.00547 -0.00199 -0.80072 -0.00675 40 4XX 0.00286 -0.00072 0.00038 -0.42738 -0.10929 41 4YY -0.00308 0.00565 -0.00216 -0.42698 0.09747 42 4ZZ 0.00022 -0.00491 0.00178 0.67547 0.01182 43 4XY 0.08198 -0.00080 -0.00182 -0.00001 -0.10665 44 4XZ 0.15857 0.05594 0.14386 0.00048 0.27241 45 4YZ 0.00977 -0.14374 0.05590 -0.02452 0.36218 46 8 N 1S 0.00000 -0.00001 0.00000 0.06445 0.00000 47 2S 0.00000 -0.00003 0.00000 0.27967 0.00001 48 2PX -0.24200 0.01742 0.04479 0.00004 0.02866 49 2PY -0.01521 -0.04478 0.01741 -0.00180 0.03760 50 2PZ -0.00020 -0.00087 0.00032 0.09329 0.00072 51 3S 0.00001 0.00016 -0.00002 -1.53095 -0.00005 52 3PX 0.86217 -0.11625 -0.29898 -0.00060 0.34984 53 3PY 0.05419 0.29891 -0.11623 0.03077 0.45892 54 3PZ 0.00073 0.00596 -0.00215 -1.59769 0.00868 55 4XX 0.01978 -0.08004 0.02857 0.43255 -0.09216 56 4YY -0.01921 0.06927 -0.02464 0.43212 0.08322 57 4ZZ -0.00057 0.01076 -0.00393 -0.74583 0.00896 58 4XY 0.62457 0.03569 0.09831 0.00001 -0.08944 59 4XZ -0.36979 -0.12270 -0.31554 -0.00051 0.20510 60 4YZ -0.02465 0.31889 -0.12399 0.02620 0.27313 46 47 48 49 50 V V V V V Eigenvalues -- 2.44309 2.44799 2.69152 2.69152 2.72447 1 1 H 1S 0.05562 -0.06256 0.00893 -0.07617 0.02201 2 2S -0.19999 0.03329 -0.04423 0.37725 -0.03573 3 3PX 0.36262 0.00183 0.70780 0.08505 -0.00029 4 3PY -0.02063 -0.20410 0.03339 -0.23305 0.03519 5 3PZ 0.27218 0.56587 -0.03822 0.32477 0.07918 6 2 H 1S 0.03430 -0.06258 0.06150 0.04582 0.02202 7 2S -0.12330 0.03335 -0.30459 -0.22693 -0.03575 8 3PX 0.22526 0.16671 0.05770 -0.40800 -0.03162 9 3PY -0.36330 0.08699 -0.45502 0.42699 -0.02012 10 3PZ 0.16106 0.57133 -0.27465 -0.18971 0.07812 11 3 H 1S -0.08991 -0.06257 -0.07043 0.03035 0.02202 12 2S 0.32329 0.03333 0.34882 -0.15032 -0.03575 13 3PX -0.00484 -0.16792 -0.04391 0.40138 0.03199 14 3PY -0.06036 0.08415 0.34322 0.52752 -0.01959 15 3PZ -0.44209 0.57142 0.31110 -0.12121 0.07810 16 4 H 1S -0.02554 0.05076 -0.00018 0.00151 0.00276 17 2S -0.14186 -0.04813 0.02887 -0.24623 0.18840 18 3PX -0.31032 0.00020 0.22244 0.02710 -0.00251 19 3PY 0.00968 -0.02233 0.01618 -0.12173 0.28306 20 3PZ -0.19507 0.01080 0.01656 -0.14171 -0.58055 21 5 H 1S 0.04128 0.05078 0.00139 -0.00060 0.00276 22 2S 0.22935 -0.04809 -0.22767 0.09811 0.18840 23 3PX 0.01434 -0.01923 -0.05665 0.14463 0.23636 24 3PY 0.04707 0.01072 0.13641 0.15352 -0.12265 25 3PZ 0.31673 0.01150 -0.12624 0.05844 -0.58843 26 6 H 1S -0.01575 0.05078 -0.00122 -0.00091 0.00276 27 2S -0.08747 -0.04808 0.19881 0.14811 0.18840 28 3PX -0.18896 0.01905 -0.01878 -0.15574 -0.23449 29 3PY 0.31279 0.01104 -0.16857 0.11519 -0.12663 30 3PZ -0.11438 0.01151 0.10929 0.08612 -0.58833 31 7 B 1S 0.00000 -0.00129 0.00000 0.00000 0.01070 32 2S 0.00001 -0.23589 0.00000 0.00000 -0.23147 33 2PX -0.11203 -0.00002 -0.09935 -0.01080 0.00000 34 2PY 0.08537 0.00124 0.01080 -0.09933 -0.00007 35 2PZ 0.00169 -0.06356 0.00024 -0.00191 0.00380 36 3S -0.00003 0.31272 0.00000 0.00001 -0.18533 37 3PX -0.35312 -0.00014 -0.37265 -0.04050 0.00003 38 3PY 0.26909 0.00821 0.04049 -0.37258 -0.00139 39 3PZ 0.00533 -0.42399 0.00092 -0.00716 0.07138 40 4XX 0.08814 0.20806 0.05139 -0.38446 0.07659 41 4YY -0.07875 0.20781 -0.05322 0.39877 0.07665 42 4ZZ -0.00939 -0.38853 0.00184 -0.01431 0.21742 43 4XY -0.13343 0.00001 -0.43544 -0.05890 0.00000 44 4XZ 0.35743 -0.00027 -0.44317 -0.04822 0.00007 45 4YZ -0.27606 0.01320 0.04622 -0.42580 -0.00314 46 8 N 1S 0.00000 0.01394 0.00000 0.00000 0.02850 47 2S -0.00001 0.05335 0.00000 0.00000 -0.05449 48 2PX 0.03760 0.00001 -0.11859 -0.01289 0.00000 49 2PY -0.02865 -0.00068 0.01289 -0.11857 0.00028 50 2PZ -0.00057 0.03548 0.00029 -0.00227 -0.01479 51 3S 0.00003 -0.35609 -0.00001 0.00001 -0.37279 52 3PX 0.45900 -0.00004 -0.21794 -0.02369 0.00026 53 3PY -0.34977 0.00131 0.02368 -0.21790 -0.01328 54 3PZ -0.00688 -0.07231 0.00054 -0.00420 0.69092 55 4XX 0.07428 -0.05694 -0.01749 0.12991 0.38591 56 4YY -0.06720 -0.05684 0.01729 -0.12829 0.38555 57 4ZZ -0.00710 0.26533 0.00020 -0.00163 -0.61772 58 4XY -0.11184 0.00000 0.15092 0.02024 0.00001 59 4XZ 0.26912 0.00013 -0.04486 -0.00486 -0.00043 60 4YZ -0.20819 -0.00720 0.00552 -0.05061 0.02228 51 52 53 54 55 V V V V V Eigenvalues -- 2.90641 2.90642 3.04019 3.16338 3.21877 1 1 H 1S 0.00040 -0.02864 -0.21701 0.07917 -0.46043 2 2S -0.00001 0.00025 -0.37765 0.11750 -0.39038 3 3PX -0.07922 -0.00186 -0.00548 0.00190 0.02798 4 3PY -0.00198 0.09473 0.65422 -0.22575 0.81964 5 3PZ -0.00268 0.19446 0.21366 -0.04464 0.17514 6 2 H 1S -0.02500 0.01398 -0.21701 0.07919 0.45317 7 2S 0.00022 -0.00012 -0.37765 0.11751 0.38421 8 3PX -0.09362 0.00628 -0.56717 0.19527 0.67909 9 3PY -0.01352 0.08578 -0.33772 0.11571 0.44517 10 3PZ 0.16794 -0.09236 0.19478 -0.03814 -0.14855 11 3 H 1S 0.02461 0.01466 -0.21701 0.07918 0.00726 12 2S -0.00021 -0.00013 -0.37765 0.11751 0.00615 13 3PX -0.09366 -0.01037 0.57287 -0.19720 0.02391 14 3PY 0.00955 0.08596 -0.32809 0.11239 0.06859 15 3PZ -0.16528 -0.09698 0.19454 -0.03806 -0.00120 16 4 H 1S 0.00020 -0.01461 -0.11133 -0.38381 -0.41036 17 2S -0.00144 0.10355 -0.11778 -0.47548 -0.27438 18 3PX 0.74276 0.00965 0.00176 0.00523 0.06600 19 3PY 0.00536 0.06641 -0.21019 -0.62516 -0.48737 20 3PZ 0.00588 -0.43523 -0.07441 -0.25439 -0.13142 21 5 H 1S 0.01255 0.00748 -0.11133 -0.38379 0.00649 22 2S -0.08897 -0.05303 -0.11778 -0.47546 0.00434 23 3PX 0.14418 -0.34012 -0.18415 -0.54826 0.06924 24 3PY 0.34821 -0.54488 0.10557 0.31495 0.10651 25 3PZ 0.38164 0.21315 -0.06827 -0.23610 0.00395 26 6 H 1S -0.01276 0.00713 -0.11133 -0.38378 0.40391 27 2S 0.09040 -0.05054 -0.11778 -0.47546 0.27007 28 3PX 0.14014 0.35340 0.18231 0.54276 -0.44882 29 3PY -0.33064 -0.54843 0.10867 0.32416 -0.19116 30 3PZ -0.38747 0.20234 -0.06835 -0.23632 0.11660 31 7 B 1S 0.00000 0.00000 -0.10254 0.02803 0.00000 32 2S 0.00000 -0.00001 0.85798 -0.44517 0.00001 33 2PX -0.15492 -0.00346 0.00012 -0.00009 0.39282 34 2PY -0.00346 0.15489 -0.00642 0.00482 0.71655 35 2PZ -0.00001 0.00298 0.33345 -0.24981 0.01365 36 3S 0.00000 0.00001 0.57835 0.08862 0.00000 37 3PX 0.11830 0.00264 0.00005 -0.00008 0.15396 38 3PY 0.00264 -0.11828 -0.00288 0.00443 0.28084 39 3PZ 0.00001 -0.00228 0.14950 -0.22992 0.00535 40 4XX -0.00015 -0.08283 0.21134 -0.09549 -0.58667 41 4YY 0.00014 0.08785 0.21104 -0.09526 0.57456 42 4ZZ 0.00001 -0.00501 -0.61224 0.48137 0.01209 43 4XY 0.09272 -0.00041 0.00001 -0.00001 -0.39762 44 4XZ 0.15308 0.00340 -0.00035 0.00025 0.19020 45 4YZ 0.00335 -0.14931 0.01830 -0.01281 0.37337 46 8 N 1S 0.00000 0.00000 -0.08176 -0.18226 0.00000 47 2S 0.00000 0.00000 0.29029 0.76773 -0.00002 48 2PX 0.07969 0.00178 -0.00002 -0.00014 -0.19435 49 2PY 0.00178 -0.07967 0.00102 0.00715 -0.35453 50 2PZ 0.00000 -0.00153 -0.05328 -0.37242 -0.00674 51 3S 0.00000 0.00001 0.68362 1.61392 -0.00004 52 3PX -0.32720 -0.00730 0.00000 -0.00024 -0.25457 53 3PY -0.00730 0.32714 0.00024 0.01249 -0.46439 54 3PZ -0.00002 0.00628 -0.01291 -0.65038 -0.00882 55 4XX -0.00156 -0.63621 -0.13535 -0.01361 -0.25167 56 4YY 0.00150 0.65517 -0.13533 -0.01391 0.23881 57 4ZZ 0.00005 -0.01897 -0.10741 -0.90083 0.01288 58 4XY 0.72341 -0.00269 0.00000 0.00000 -0.17300 59 4XZ 0.59082 0.01309 0.00001 -0.00038 0.20926 60 4YZ 0.01264 -0.56226 -0.00062 0.01972 0.39297 56 57 58 59 60 V V V V V Eigenvalues -- 3.21877 3.40167 3.40167 3.63707 4.11335 1 1 H 1S 0.25744 -0.30280 -0.01054 0.27306 0.01564 2 2S 0.21827 -0.25231 -0.00878 -0.29963 0.28275 3 3PX 0.06621 -0.00763 0.10060 0.00209 -0.00011 4 3PY -0.45759 0.49361 0.01803 -0.24854 0.01330 5 3PZ -0.09794 0.22185 0.00770 -0.06626 0.00793 6 2 H 1S 0.27002 0.14227 0.26749 0.27306 0.01564 7 2S 0.22894 0.11856 0.22290 -0.29964 0.28275 8 3PX 0.44683 0.15639 0.40295 0.21522 -0.01159 9 3PY 0.19360 0.19725 0.18589 0.12787 -0.00697 10 3PZ -0.08991 -0.09604 -0.18417 -0.05909 0.00755 11 3 H 1S -0.52747 0.16052 -0.25696 0.27306 0.01564 12 2S -0.44721 0.13376 -0.21412 -0.29964 0.28275 13 3PX 0.82061 -0.18759 0.39402 -0.21738 0.01171 14 3PY -0.46684 0.20656 -0.16510 0.12421 -0.00677 15 3PZ 0.17330 -0.10853 0.17689 -0.05900 0.00755 16 4 H 1S 0.22945 0.95084 0.03309 0.07983 0.41595 17 2S 0.15342 0.59759 0.02080 -0.11598 -0.23888 18 3PX 0.10843 -0.00694 -0.03197 -0.00077 -0.00437 19 3PY 0.27374 0.96196 0.03321 0.08935 0.52084 20 3PZ 0.07345 0.41493 0.01445 -0.04915 0.17667 21 5 H 1S -0.47012 -0.50408 0.80692 0.07984 0.41597 22 2S -0.31434 -0.31681 0.50714 -0.11597 -0.23888 23 3PX -0.48804 -0.46073 0.70803 0.07690 0.45620 24 3PY 0.28091 0.23389 -0.42647 -0.04256 -0.26139 25 3PZ -0.13421 -0.20550 0.32796 -0.05170 0.16146 26 6 H 1S 0.24066 -0.44677 -0.84001 0.07984 0.41597 27 2S 0.16091 -0.28080 -0.52793 -0.11597 -0.23888 28 3PX -0.19251 0.40682 0.73064 -0.07619 -0.45165 29 3PY -0.24113 0.21058 0.45411 -0.04386 -0.26906 30 3PZ 0.06700 -0.18237 -0.34175 -0.05167 0.16165 31 7 B 1S 0.00000 0.00000 0.00000 -0.47230 0.09990 32 2S 0.00000 0.00001 0.00000 3.87386 -0.62759 33 2PX 0.71668 -0.01805 0.41734 0.00000 0.00004 34 2PY -0.39274 0.41727 0.01805 0.00006 -0.00227 35 2PZ -0.00782 0.00804 0.00019 -0.00315 0.11812 36 3S 0.00000 0.00000 0.00000 1.11233 -1.68989 37 3PX 0.28089 -0.00437 0.10097 0.00002 0.00016 38 3PY -0.15393 0.10096 0.00437 -0.00085 -0.00851 39 3PZ -0.00306 0.00195 0.00005 0.04376 0.44219 40 4XX 0.34146 -0.43988 -0.00775 -2.28450 0.39154 41 4YY -0.33453 0.43343 0.00759 -2.28442 0.39156 42 4ZZ -0.00693 0.00643 0.00016 -2.04115 0.46038 43 4XY -0.68446 0.00931 -0.51144 0.00000 0.00000 44 4XZ 0.34720 -0.00778 0.17843 0.00010 0.00003 45 4YZ -0.20474 0.19787 0.00850 -0.00541 -0.00153 46 8 N 1S 0.00000 0.00000 0.00000 -0.09118 -0.46568 47 2S 0.00001 0.00002 0.00000 0.06492 0.63568 48 2PX -0.35459 -0.03082 0.71239 0.00003 0.00008 49 2PY 0.19431 0.71224 0.03082 -0.00141 -0.00413 50 2PZ 0.00386 0.01370 0.00033 0.07309 0.21454 51 3S 0.00001 0.00004 0.00000 0.56365 3.47878 52 3PX -0.46447 -0.04109 0.94992 0.00006 0.00023 53 3PY 0.25453 0.94974 0.04109 -0.00288 -0.01195 54 3PZ 0.00506 0.01827 0.00044 0.14941 0.62118 55 4XX 0.14668 0.80959 0.01404 -0.36791 -1.89600 56 4YY -0.13931 -0.78582 -0.01346 -0.36779 -1.89581 57 4ZZ -0.00737 -0.02379 -0.00058 -0.08627 -1.41107 58 4XY -0.29824 -0.01756 0.94818 0.00000 0.00000 59 4XZ 0.38188 0.02980 -0.68650 0.00012 0.00021 60 4YZ -0.21543 -0.72203 -0.03113 -0.00625 -0.01076 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.20651 2 2S 0.22934 0.25787 3 3PX 0.00005 0.00005 0.00006 4 3PY -0.00612 -0.00639 0.00000 0.00024 5 3PZ -0.00326 -0.00357 0.00000 0.00010 0.00007 6 2 H 1S -0.01645 -0.03127 -0.00257 -0.00164 0.00090 7 2S -0.03127 -0.04682 -0.00301 -0.00116 0.00129 8 3PX 0.00007 -0.00058 -0.00003 -0.00010 0.00001 9 3PY 0.00302 0.00314 -0.00005 -0.00012 -0.00005 10 3PZ 0.00099 0.00138 0.00005 0.00001 -0.00001 11 3 H 1S -0.01645 -0.03127 0.00260 -0.00160 0.00090 12 2S -0.03127 -0.04682 0.00303 -0.00111 0.00129 13 3PX -0.00012 0.00052 -0.00003 0.00011 -0.00001 14 3PY 0.00302 0.00315 0.00005 -0.00012 -0.00005 15 3PZ 0.00099 0.00138 -0.00005 0.00001 -0.00001 16 4 H 1S 0.02518 0.03577 0.00000 -0.00039 -0.00012 17 2S 0.04206 0.05154 0.00001 -0.00092 -0.00027 18 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 19 3PY 0.00014 0.00062 0.00000 0.00000 0.00001 20 3PZ -0.00250 -0.00327 0.00000 0.00002 -0.00004 21 5 H 1S -0.01226 -0.01155 0.00019 0.00034 0.00039 22 2S -0.00544 -0.00603 0.00041 0.00003 0.00051 23 3PX -0.00040 -0.00022 0.00000 0.00001 0.00001 24 3PY -0.00021 -0.00048 0.00000 0.00000 0.00000 25 3PZ -0.00026 -0.00075 -0.00003 -0.00003 -0.00009 26 6 H 1S -0.01226 -0.01155 -0.00019 0.00034 0.00039 27 2S -0.00544 -0.00603 -0.00041 0.00002 0.00051 28 3PX 0.00040 0.00023 0.00000 -0.00001 -0.00001 29 3PY -0.00020 -0.00048 0.00000 0.00000 0.00000 30 3PZ -0.00026 -0.00075 0.00003 -0.00003 -0.00009 31 7 B 1S -0.06004 -0.04276 -0.00002 0.00296 0.00074 32 2S 0.09404 0.08606 0.00005 -0.00561 -0.00140 33 2PX -0.00172 -0.00201 0.00415 0.00007 0.00003 34 2PY 0.20447 0.23885 0.00007 -0.00412 -0.00386 35 2PZ 0.05294 0.06160 0.00001 -0.00171 0.00071 36 3S 0.06893 0.06383 0.00003 -0.00384 -0.00076 37 3PX -0.00072 -0.00084 0.00170 0.00003 0.00001 38 3PY 0.08521 0.09972 0.00003 -0.00172 -0.00159 39 3PZ 0.01295 0.01481 0.00000 -0.00047 0.00009 40 4XX -0.00725 -0.00881 0.00000 0.00008 0.00026 41 4YY 0.01553 0.01783 0.00000 -0.00038 -0.00017 42 4ZZ -0.00630 -0.00747 0.00000 0.00020 -0.00012 43 4XY -0.00022 -0.00026 -0.00027 0.00000 0.00000 44 4XZ -0.00003 -0.00003 0.00005 0.00000 0.00000 45 4YZ 0.00344 0.00408 0.00000 -0.00007 -0.00005 46 8 N 1S 0.00816 0.00975 0.00000 0.00009 0.00053 47 2S -0.02125 -0.02469 0.00000 -0.00006 -0.00102 48 2PX 0.00015 0.00020 0.00012 0.00000 0.00000 49 2PY -0.01859 -0.02556 0.00000 0.00038 0.00018 50 2PZ -0.02731 -0.05359 0.00001 -0.00094 -0.00272 51 3S -0.04546 -0.05224 -0.00001 0.00083 -0.00132 52 3PX 0.00001 0.00003 0.00021 0.00000 0.00000 53 3PY -0.00206 -0.00431 0.00000 0.00005 -0.00004 54 3PZ -0.02125 -0.03807 0.00000 -0.00045 -0.00177 55 4XX -0.00303 -0.00350 0.00000 0.00010 0.00006 56 4YY 0.00173 0.00227 0.00000 0.00000 -0.00001 57 4ZZ 0.00362 0.00372 0.00000 -0.00015 0.00000 58 4XY -0.00004 -0.00005 -0.00005 0.00000 0.00000 59 4XZ -0.00006 -0.00008 0.00014 0.00000 0.00000 60 4YZ 0.00780 0.00931 0.00000 -0.00015 -0.00014 6 7 8 9 10 6 2 H 1S 0.20651 7 2S 0.22935 0.25788 8 3PX 0.00533 0.00557 0.00020 9 3PY 0.00320 0.00334 0.00008 0.00011 10 3PZ -0.00308 -0.00338 -0.00008 -0.00005 0.00007 11 3 H 1S -0.01645 -0.03127 0.00269 -0.00143 0.00090 12 2S -0.03127 -0.04682 0.00249 -0.00206 0.00127 13 3PX -0.00267 -0.00245 -0.00017 -0.00003 0.00003 14 3PY -0.00148 -0.00211 0.00002 0.00001 0.00004 15 3PZ 0.00090 0.00128 -0.00003 0.00004 0.00000 16 4 H 1S -0.01226 -0.01155 -0.00040 -0.00002 0.00038 17 2S -0.00544 -0.00603 -0.00024 0.00033 0.00051 18 3PX 0.00039 0.00054 0.00001 0.00000 0.00000 19 3PY -0.00023 0.00008 0.00000 -0.00001 0.00001 20 3PZ -0.00027 -0.00074 0.00004 -0.00001 -0.00009 21 5 H 1S -0.01226 -0.01155 -0.00021 -0.00035 0.00037 22 2S -0.00544 -0.00603 0.00018 -0.00038 0.00050 23 3PX -0.00002 0.00032 0.00000 0.00000 0.00001 24 3PY 0.00046 0.00046 0.00001 0.00000 0.00000 25 3PZ -0.00025 -0.00073 0.00001 0.00004 -0.00008 26 6 H 1S 0.02518 0.03577 0.00034 0.00020 -0.00011 27 2S 0.04206 0.05154 0.00080 0.00047 -0.00024 28 3PX -0.00008 -0.00049 0.00000 0.00000 -0.00001 29 3PY 0.00000 -0.00022 0.00000 0.00000 0.00000 30 3PZ -0.00250 -0.00328 -0.00001 -0.00001 -0.00004 31 7 B 1S -0.06004 -0.04276 -0.00256 -0.00152 0.00065 32 2S 0.09404 0.08606 0.00486 0.00289 -0.00123 33 2PX -0.17704 -0.20681 -0.00207 -0.00372 0.00317 34 2PY -0.10515 -0.12283 -0.00368 0.00194 0.00193 35 2PZ 0.04705 0.05472 0.00132 0.00084 0.00087 36 3S 0.06893 0.06383 0.00332 0.00197 -0.00065 37 3PX -0.07363 -0.08617 -0.00086 -0.00154 0.00131 38 3PY -0.04356 -0.05097 -0.00152 0.00079 0.00080 39 3PZ 0.01050 0.01194 0.00035 0.00024 0.00014 40 4XX 0.00975 0.01107 0.00033 -0.00004 -0.00005 41 4YY -0.00131 -0.00186 -0.00007 0.00019 0.00015 42 4ZZ -0.00645 -0.00766 -0.00017 -0.00010 -0.00012 43 4XY 0.01160 0.01357 0.00014 0.00024 -0.00021 44 4XZ -0.00232 -0.00277 -0.00003 -0.00005 0.00004 45 4YZ -0.00139 -0.00166 -0.00005 0.00003 0.00003 46 8 N 1S 0.00816 0.00975 -0.00009 -0.00006 0.00052 47 2S -0.02125 -0.02469 0.00007 0.00006 -0.00102 48 2PX 0.01646 0.02289 0.00030 0.00011 -0.00011 49 2PY 0.01021 0.01451 0.00009 0.00017 -0.00001 50 2PZ -0.02676 -0.05283 0.00086 0.00056 -0.00269 51 3S -0.04546 -0.05224 -0.00069 -0.00038 -0.00134 52 3PX 0.00212 0.00433 0.00008 -0.00008 0.00006 53 3PY 0.00166 0.00329 -0.00008 0.00016 0.00007 54 3PZ -0.02118 -0.03792 0.00042 0.00028 -0.00175 55 4XX 0.00070 0.00101 0.00000 -0.00004 0.00000 56 4YY -0.00160 -0.00178 -0.00008 -0.00001 0.00004 57 4ZZ 0.00323 0.00325 0.00012 0.00008 0.00001 58 4XY 0.00266 0.00323 0.00004 0.00005 -0.00004 59 4XZ -0.00671 -0.00799 -0.00008 -0.00013 0.00011 60 4YZ -0.00409 -0.00485 -0.00013 0.00006 0.00007 11 12 13 14 15 11 3 H 1S 0.20651 12 2S 0.22935 0.25787 13 3PX -0.00538 -0.00562 0.00020 14 3PY 0.00311 0.00325 -0.00008 0.00011 15 3PZ -0.00308 -0.00338 0.00008 -0.00005 0.00007 16 4 H 1S -0.01226 -0.01155 0.00040 -0.00001 0.00038 17 2S -0.00544 -0.00603 0.00023 0.00033 0.00051 18 3PX -0.00038 -0.00054 0.00001 0.00000 0.00000 19 3PY -0.00024 0.00007 0.00000 -0.00001 0.00001 20 3PZ -0.00027 -0.00074 -0.00004 -0.00001 -0.00009 21 5 H 1S 0.02518 0.03577 -0.00034 0.00020 -0.00011 22 2S 0.04206 0.05154 -0.00081 0.00046 -0.00024 23 3PX 0.00007 0.00049 0.00000 0.00000 0.00001 24 3PY 0.00001 -0.00021 0.00000 0.00000 0.00000 25 3PZ -0.00250 -0.00328 0.00001 -0.00001 -0.00004 26 6 H 1S -0.01226 -0.01155 0.00021 -0.00035 0.00037 27 2S -0.00544 -0.00603 -0.00017 -0.00039 0.00050 28 3PX 0.00001 -0.00032 0.00000 0.00000 -0.00001 29 3PY 0.00046 0.00045 -0.00001 0.00000 0.00000 30 3PZ -0.00025 -0.00073 -0.00001 0.00004 -0.00008 31 7 B 1S -0.06004 -0.04276 0.00259 -0.00148 0.00065 32 2S 0.09404 0.08606 -0.00491 0.00280 -0.00123 33 2PX 0.17881 0.20887 -0.00219 0.00365 -0.00320 34 2PY -0.10215 -0.11931 0.00362 0.00206 0.00188 35 2PZ 0.04697 0.05463 -0.00134 0.00082 0.00087 36 3S 0.06893 0.06383 -0.00336 0.00191 -0.00065 37 3PX 0.07436 0.08702 -0.00092 0.00151 -0.00132 38 3PY -0.04231 -0.04950 0.00149 0.00084 0.00078 39 3PZ 0.01047 0.01190 -0.00035 0.00023 0.00014 40 4XX 0.01009 0.01147 -0.00033 -0.00004 -0.00006 41 4YY -0.00165 -0.00226 0.00007 0.00018 0.00016 42 4ZZ -0.00645 -0.00766 0.00017 -0.00009 -0.00012 43 4XY -0.01138 -0.01331 0.00014 -0.00024 0.00020 44 4XZ 0.00234 0.00279 -0.00003 0.00004 -0.00004 45 4YZ -0.00134 -0.00161 0.00005 0.00003 0.00003 46 8 N 1S 0.00816 0.00975 0.00009 -0.00006 0.00052 47 2S -0.02125 -0.02469 -0.00007 0.00006 -0.00102 48 2PX -0.01664 -0.02316 0.00030 -0.00011 0.00010 49 2PY 0.00993 0.01412 -0.00009 0.00017 -0.00001 50 2PZ -0.02675 -0.05282 -0.00087 0.00055 -0.00269 51 3S -0.04546 -0.05224 0.00070 -0.00037 -0.00134 52 3PX -0.00215 -0.00440 0.00008 0.00008 -0.00006 53 3PY 0.00162 0.00322 0.00008 0.00016 0.00007 54 3PZ -0.02118 -0.03792 -0.00042 0.00028 -0.00175 55 4XX 0.00078 0.00111 0.00000 -0.00004 0.00000 56 4YY -0.00168 -0.00187 0.00008 -0.00001 0.00004 57 4ZZ 0.00322 0.00324 -0.00012 0.00007 0.00001 58 4XY -0.00262 -0.00317 0.00003 -0.00005 0.00004 59 4XZ 0.00677 0.00807 -0.00009 0.00013 -0.00011 60 4YZ -0.00397 -0.00472 0.00013 0.00006 0.00007 16 17 18 19 20 16 4 H 1S 0.20931 17 2S 0.10667 0.06748 18 3PX -0.00010 -0.00004 0.00030 19 3PY 0.01137 0.00425 -0.00001 0.00095 20 3PZ 0.00307 0.00016 0.00000 0.00016 0.00049 21 5 H 1S -0.02913 -0.03427 -0.00601 0.00351 -0.00201 22 2S -0.03427 -0.01879 -0.00347 -0.00030 -0.00249 23 3PX 0.00012 -0.00198 -0.00010 0.00050 -0.00007 24 3PY -0.00689 -0.00281 0.00024 -0.00051 -0.00012 25 3PZ -0.00221 -0.00254 -0.00013 -0.00004 0.00034 26 6 H 1S -0.02913 -0.03427 0.00594 0.00361 -0.00202 27 2S -0.03427 -0.01879 0.00347 -0.00024 -0.00249 28 3PX 0.00000 0.00203 -0.00009 -0.00049 0.00008 29 3PY -0.00689 -0.00278 -0.00023 -0.00052 -0.00012 30 3PZ -0.00221 -0.00254 0.00013 -0.00004 0.00034 31 7 B 1S 0.00608 0.00089 -0.00001 0.00068 -0.00055 32 2S -0.00794 0.00523 0.00001 -0.00061 0.00111 33 2PX -0.00019 -0.00030 -0.00013 0.00000 0.00002 34 2PY 0.02327 0.03690 0.00000 -0.00004 -0.00219 35 2PZ 0.01806 0.03337 -0.00001 0.00087 -0.00636 36 3S -0.01426 0.00647 0.00002 -0.00179 -0.00052 37 3PX -0.00018 -0.00019 -0.00059 -0.00001 0.00001 38 3PY 0.02166 0.02235 -0.00001 0.00038 -0.00066 39 3PZ 0.00879 0.00762 -0.00001 0.00082 -0.00110 40 4XX -0.00143 -0.00042 0.00000 -0.00001 -0.00034 41 4YY 0.00311 0.00485 0.00000 0.00005 -0.00055 42 4ZZ -0.00008 -0.00415 0.00000 0.00017 0.00094 43 4XY -0.00004 -0.00005 0.00007 0.00000 0.00000 44 4XZ -0.00004 -0.00003 -0.00020 0.00000 0.00000 45 4YZ 0.00486 0.00329 0.00000 0.00015 0.00004 46 8 N 1S -0.05040 0.00128 0.00006 -0.00720 -0.00357 47 2S 0.10508 -0.00622 -0.00012 0.01463 0.00763 48 2PX 0.00233 0.00135 0.01229 0.00018 0.00006 49 2PY -0.27872 -0.16156 0.00018 -0.00911 -0.00658 50 2PZ -0.10596 -0.07698 0.00008 -0.00981 0.01299 51 3S 0.09448 -0.02107 -0.00012 0.01387 0.01028 52 3PX 0.00118 0.00067 0.00624 0.00009 0.00003 53 3PY -0.14063 -0.08056 0.00009 -0.00462 -0.00347 54 3PZ -0.06208 -0.04966 0.00005 -0.00555 0.00875 55 4XX -0.00982 -0.00477 0.00000 -0.00055 -0.00026 56 4YY 0.00484 0.00419 0.00001 -0.00008 0.00002 57 4ZZ -0.00126 0.00119 0.00000 -0.00024 -0.00024 58 4XY -0.00014 -0.00009 0.00038 0.00000 0.00000 59 4XZ -0.00011 -0.00007 -0.00052 -0.00001 0.00000 60 4YZ 0.01291 0.00830 -0.00001 0.00040 0.00020 21 22 23 24 25 21 5 H 1S 0.20931 22 2S 0.10667 0.06748 23 3PX 0.00995 0.00370 0.00079 24 3PY -0.00568 -0.00210 -0.00028 0.00046 25 3PZ 0.00273 0.00003 0.00013 -0.00008 0.00048 26 6 H 1S -0.02913 -0.03427 0.00601 0.00350 -0.00202 27 2S -0.03427 -0.01879 0.00143 0.00322 -0.00242 28 3PX -0.00607 -0.00149 -0.00073 0.00012 -0.00004 29 3PY 0.00340 0.00320 -0.00014 0.00011 0.00012 30 3PZ -0.00201 -0.00242 0.00004 0.00012 0.00035 31 7 B 1S 0.00608 0.00089 0.00058 -0.00032 -0.00057 32 2S -0.00794 0.00523 -0.00051 0.00027 0.00113 33 2PX 0.02056 0.03268 -0.00008 0.00001 -0.00201 34 2PY -0.01197 -0.01912 -0.00004 -0.00013 0.00126 35 2PZ 0.01738 0.03228 0.00065 -0.00025 -0.00631 36 3S -0.01426 0.00647 -0.00156 0.00089 -0.00047 37 3PX 0.01900 0.01957 0.00015 -0.00040 -0.00061 38 3PY -0.01091 -0.01122 -0.00043 -0.00035 0.00035 39 3PZ 0.00816 0.00696 0.00068 -0.00038 -0.00110 40 4XX 0.00213 0.00365 0.00005 0.00003 -0.00050 41 4YY -0.00021 0.00094 -0.00002 -0.00003 -0.00039 42 4ZZ -0.00032 -0.00430 0.00015 -0.00011 0.00093 43 4XY -0.00241 -0.00271 -0.00001 0.00004 0.00010 44 4XZ 0.00412 0.00263 0.00007 -0.00015 0.00006 45 4YZ -0.00236 -0.00141 -0.00015 -0.00011 -0.00007 46 8 N 1S -0.05040 0.00128 -0.00633 0.00365 -0.00336 47 2S 0.10508 -0.00622 0.01286 -0.00742 0.00720 48 2PX -0.24432 -0.14188 -0.00415 0.00941 -0.00516 49 2PY 0.14021 0.08171 0.00946 0.00688 0.00290 50 2PZ -0.09781 -0.07225 -0.00798 0.00450 0.01345 51 3S 0.09448 -0.02107 0.01224 -0.00712 0.00987 52 3PX -0.12342 -0.07094 -0.00211 0.00478 -0.00269 53 3PY 0.07099 0.04107 0.00482 0.00349 0.00147 54 3PZ -0.05797 -0.04729 -0.00451 0.00250 0.00900 55 4XX 0.00161 0.00223 -0.00002 0.00033 -0.00003 56 4YY -0.00595 -0.00239 -0.00050 -0.00001 -0.00018 57 4ZZ -0.00190 0.00078 -0.00024 0.00012 -0.00024 58 4XY -0.00768 -0.00471 -0.00012 0.00030 -0.00013 59 4XZ 0.01096 0.00707 0.00017 -0.00039 0.00015 60 4YZ -0.00638 -0.00412 -0.00040 -0.00030 -0.00009 26 27 28 29 30 26 6 H 1S 0.20931 27 2S 0.10667 0.06748 28 3PX -0.00985 -0.00366 0.00078 29 3PY -0.00585 -0.00216 0.00029 0.00047 30 3PZ 0.00274 0.00004 -0.00013 -0.00008 0.00048 31 7 B 1S 0.00608 0.00089 -0.00057 -0.00033 -0.00057 32 2S -0.00794 0.00523 0.00051 0.00028 0.00113 33 2PX -0.02035 -0.03234 -0.00008 -0.00001 0.00199 34 2PY -0.01232 -0.01967 0.00004 -0.00013 0.00129 35 2PZ 0.01739 0.03229 -0.00065 -0.00026 -0.00631 36 3S -0.01426 0.00647 0.00155 0.00092 -0.00047 37 3PX -0.01881 -0.01938 0.00013 0.00041 0.00060 38 3PY -0.01123 -0.01155 0.00043 -0.00034 0.00036 39 3PZ 0.00816 0.00697 -0.00068 -0.00039 -0.00110 40 4XX 0.00206 0.00357 -0.00005 0.00004 -0.00049 41 4YY -0.00014 0.00102 0.00002 -0.00003 -0.00039 42 4ZZ -0.00032 -0.00430 -0.00015 -0.00011 0.00093 43 4XY 0.00245 0.00276 -0.00001 -0.00004 -0.00011 44 4XZ -0.00408 -0.00261 0.00006 0.00015 -0.00006 45 4YZ -0.00243 -0.00145 0.00016 -0.00011 -0.00007 46 8 N 1S -0.05040 0.00128 0.00626 0.00375 -0.00337 47 2S 0.10508 -0.00622 -0.01273 -0.00763 0.00720 48 2PX 0.24188 0.14045 -0.00382 -0.00959 0.00512 49 2PY 0.14432 0.08410 -0.00964 0.00656 0.00299 50 2PZ -0.09791 -0.07231 0.00791 0.00463 0.01344 51 3S 0.09448 -0.02107 -0.01212 -0.00733 0.00988 52 3PX 0.12218 0.07022 -0.00195 -0.00487 0.00267 53 3PY 0.07307 0.04226 -0.00491 0.00332 0.00152 54 3PZ -0.05802 -0.04732 0.00447 0.00258 0.00899 55 4XX 0.00138 0.00208 0.00002 0.00034 -0.00004 56 4YY -0.00572 -0.00225 0.00050 -0.00001 -0.00017 57 4ZZ -0.00189 0.00078 0.00024 0.00013 -0.00024 58 4XY 0.00782 0.00479 -0.00012 -0.00029 0.00014 59 4XZ -0.01085 -0.00700 0.00016 0.00040 -0.00015 60 4YZ -0.00657 -0.00425 0.00041 -0.00029 -0.00010 31 32 33 34 35 31 7 B 1S 2.04321 32 2S 0.00082 0.18005 33 2PX -0.00001 0.00001 0.28477 34 2PY 0.00042 -0.00073 0.00000 0.28471 35 2PZ -0.02175 0.03800 -0.00006 0.00308 0.12488 36 3S -0.12660 0.11584 0.00002 -0.00086 0.04472 37 3PX 0.00000 0.00000 0.11758 0.00000 -0.00003 38 3PY 0.00006 -0.00021 0.00000 0.11755 0.00179 39 3PZ -0.00331 0.01111 -0.00003 0.00179 0.02462 40 4XX -0.02048 0.00301 0.00041 -0.01596 0.00879 41 4YY -0.02048 0.00301 -0.00040 0.01548 0.00939 42 4ZZ -0.01633 -0.00544 -0.00001 0.00047 -0.01746 43 4XY 0.00000 0.00000 -0.01830 -0.00046 0.00000 44 4XZ 0.00000 0.00000 0.00342 0.00000 -0.00001 45 4YZ -0.00009 0.00019 0.00000 0.00411 0.00067 46 8 N 1S 0.00528 -0.00544 0.00002 -0.00081 0.04211 47 2S -0.00834 0.00524 -0.00004 0.00185 -0.09606 48 2PX -0.00002 0.00002 -0.00689 0.00000 -0.00008 49 2PY 0.00096 -0.00114 0.00000 -0.00698 0.00431 50 2PZ -0.05015 0.05949 -0.00008 0.00431 -0.23114 51 3S 0.00631 -0.01657 -0.00006 0.00292 -0.15148 52 3PX -0.00001 0.00001 0.00654 0.00000 -0.00006 53 3PY 0.00049 -0.00065 0.00000 0.00648 0.00311 54 3PZ -0.02567 0.03376 -0.00006 0.00311 -0.15504 55 4XX 0.00061 -0.00149 0.00008 -0.00298 0.00073 56 4YY 0.00061 -0.00149 -0.00007 0.00262 0.00084 57 4ZZ -0.00368 0.00422 0.00000 0.00024 0.00518 58 4XY 0.00000 0.00000 -0.00362 -0.00008 0.00000 59 4XZ 0.00000 0.00000 0.00996 0.00000 0.00000 60 4YZ 0.00010 -0.00013 0.00000 0.01009 0.00010 36 37 38 39 40 36 3S 0.08854 37 3PX 0.00000 0.04948 38 3PY -0.00019 0.00000 0.04946 39 3PZ 0.00964 -0.00002 0.00085 0.00551 40 4XX 0.00462 0.00017 -0.00663 0.00163 0.00172 41 4YY 0.00461 -0.00017 0.00650 0.00188 -0.00003 42 4ZZ -0.00575 0.00000 0.00013 -0.00319 -0.00111 43 4XY 0.00000 -0.00765 -0.00019 0.00000 0.00000 44 4XZ 0.00000 0.00176 0.00000 0.00000 0.00000 45 4YZ 0.00023 0.00000 0.00205 0.00015 -0.00022 46 8 N 1S 0.01688 0.00000 -0.00004 0.00200 0.00327 47 2S -0.04285 0.00000 0.00009 -0.00470 -0.00737 48 2PX 0.00001 -0.02440 0.00000 -0.00001 -0.00007 49 2PY -0.00031 0.00000 -0.02441 0.00047 0.00254 50 2PZ 0.01635 -0.00001 0.00048 -0.04911 -0.01542 51 3S -0.06517 -0.00001 0.00031 -0.01609 -0.01145 52 3PX 0.00000 -0.00825 0.00000 -0.00001 -0.00002 53 3PY -0.00009 0.00000 -0.00826 0.00046 0.00078 54 3PZ 0.00481 -0.00001 0.00046 -0.03223 -0.01049 55 4XX -0.00016 0.00005 -0.00178 -0.00020 0.00027 56 4YY -0.00016 -0.00005 0.00162 -0.00013 -0.00013 57 4ZZ 0.00420 0.00000 0.00015 0.00083 0.00040 58 4XY 0.00000 -0.00216 -0.00005 0.00000 0.00000 59 4XZ 0.00000 0.00502 0.00000 0.00000 0.00002 60 4YZ -0.00010 0.00000 0.00510 0.00008 -0.00065 41 42 43 44 45 41 4YY 0.00171 42 4ZZ -0.00110 0.00274 43 4XY 0.00000 0.00000 0.00119 44 4XZ -0.00001 0.00000 -0.00026 0.00017 45 4YZ 0.00030 -0.00008 -0.00001 0.00000 0.00019 46 8 N 1S 0.00326 -0.00803 0.00000 0.00000 0.00025 47 2S -0.00736 0.01969 0.00000 0.00001 -0.00060 48 2PX 0.00005 0.00002 0.00274 -0.00803 0.00000 49 2PY -0.00167 -0.00085 0.00006 0.00000 -0.00810 50 2PZ -0.01548 0.03035 0.00000 0.00002 -0.00117 51 3S -0.01144 0.02722 0.00000 0.00002 -0.00086 52 3PX 0.00001 0.00001 0.00075 -0.00396 0.00000 53 3PY -0.00025 -0.00053 0.00002 0.00000 -0.00397 54 3PZ -0.01049 0.02066 0.00000 0.00001 -0.00077 55 4XX -0.00014 -0.00026 0.00000 0.00001 -0.00025 56 4YY 0.00025 -0.00024 0.00000 -0.00001 0.00024 57 4ZZ 0.00044 -0.00081 0.00000 0.00000 0.00004 58 4XY 0.00000 0.00000 0.00030 -0.00029 -0.00001 59 4XZ -0.00002 0.00000 -0.00074 0.00045 0.00000 60 4YZ 0.00062 0.00003 -0.00002 0.00000 0.00049 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.11910 0.39926 48 2PX -0.00001 0.00002 0.50005 49 2PY 0.00045 -0.00110 0.00000 0.50008 50 2PZ -0.02364 0.05711 0.00004 -0.00198 0.60303 51 3S -0.19352 0.43049 0.00006 -0.00307 0.15968 52 3PX -0.00001 0.00002 0.25384 0.00000 0.00005 53 3PY 0.00044 -0.00109 0.00000 0.25389 -0.00262 54 3PZ -0.02280 0.05667 0.00005 -0.00262 0.39007 55 4XX -0.01283 -0.00810 -0.00035 0.01308 0.00052 56 4YY -0.01283 -0.00810 0.00033 -0.01237 0.00003 57 4ZZ -0.01262 -0.00967 0.00001 -0.00063 -0.00473 58 4XY 0.00000 0.00000 0.01553 0.00038 0.00000 59 4XZ 0.00000 0.00000 -0.02124 0.00000 0.00001 60 4YZ 0.00000 0.00003 0.00000 -0.02180 -0.00031 51 52 53 54 55 51 3S 0.48855 52 3PX 0.00005 0.12921 53 3PY -0.00241 0.00000 0.12926 54 3PZ 0.12511 0.00005 -0.00239 0.25347 55 4XX -0.00772 -0.00017 0.00655 -0.00005 0.00067 56 4YY -0.00772 0.00017 -0.00619 -0.00030 -0.00005 57 4ZZ -0.01139 0.00001 -0.00028 -0.00365 0.00024 58 4XY 0.00000 0.00776 0.00019 0.00000 0.00000 59 4XZ 0.00000 -0.01044 0.00000 0.00000 0.00002 60 4YZ 0.00008 0.00000 -0.01072 -0.00013 -0.00067 56 57 58 59 60 56 4YY 0.00062 57 4ZZ 0.00028 0.00051 58 4XY 0.00000 0.00000 0.00052 59 4XZ -0.00002 0.00000 -0.00078 0.00123 60 4YZ 0.00062 0.00004 -0.00002 0.00000 0.00129 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.20651 2 2S 0.15098 0.25787 3 3PX 0.00000 0.00000 0.00006 4 3PY 0.00000 0.00000 0.00000 0.00024 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 6 2 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 7 2S -0.00300 -0.01432 0.00011 0.00007 0.00000 8 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 9 3PY 0.00002 0.00019 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 12 2S -0.00300 -0.01432 0.00011 0.00007 0.00000 13 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 14 3PY 0.00002 0.00019 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 17 2S 0.00026 0.00292 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 22 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 27 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 31 7 B 1S -0.00164 -0.00449 0.00000 -0.00010 -0.00001 32 2S 0.02551 0.04451 0.00000 0.00129 0.00009 33 2PX 0.00001 0.00001 0.00058 0.00000 0.00000 34 2PY 0.07728 0.08313 0.00000 0.00113 0.00045 35 2PZ 0.00562 0.00603 0.00000 0.00020 0.00008 36 3S 0.02295 0.04356 0.00000 0.00048 0.00003 37 3PX 0.00000 0.00000 0.00027 0.00000 0.00000 38 3PY 0.03766 0.05974 0.00000 0.00003 0.00008 39 3PZ 0.00161 0.00249 0.00000 0.00002 0.00001 40 4XX -0.00067 -0.00305 0.00000 -0.00001 -0.00001 41 4YY 0.00677 0.00821 0.00000 0.00013 0.00003 42 4ZZ -0.00075 -0.00265 0.00000 -0.00002 -0.00001 43 4XY 0.00000 0.00000 -0.00007 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00057 0.00023 0.00000 0.00001 -0.00001 46 8 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00003 -0.00072 0.00000 0.00000 0.00000 50 2PZ -0.00007 -0.00266 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 0.00000 -0.00001 0.00004 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00011 -0.00065 0.00000 0.00000 0.00000 54 3PZ -0.00196 -0.01006 0.00000 0.00002 0.00012 55 4XX 0.00000 -0.00017 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00014 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00033 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00004 0.00035 0.00000 0.00000 0.00000 6 7 8 9 10 6 2 H 1S 0.20651 7 2S 0.15098 0.25788 8 3PX 0.00000 0.00000 0.00020 9 3PY 0.00000 0.00000 0.00000 0.00011 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 11 3 H 1S -0.00010 -0.00300 0.00002 0.00000 0.00000 12 2S -0.00300 -0.01432 0.00018 0.00000 0.00000 13 3PX 0.00002 0.00017 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 17 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 18 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 22 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 27 2S 0.00026 0.00292 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 31 7 B 1S -0.00164 -0.00449 -0.00007 -0.00003 -0.00001 32 2S 0.02551 0.04451 0.00097 0.00034 0.00007 33 2PX 0.05796 0.06235 0.00035 0.00069 0.00029 34 2PY 0.02046 0.02201 0.00068 0.00006 0.00010 35 2PZ 0.00449 0.00480 0.00012 0.00005 0.00010 36 3S 0.02295 0.04356 0.00036 0.00013 0.00002 37 3PX 0.02819 0.04471 -0.00002 0.00012 0.00005 38 3PY 0.00991 0.01572 0.00012 0.00009 0.00002 39 3PZ 0.00117 0.00180 0.00001 0.00001 0.00002 40 4XX 0.00341 0.00478 0.00006 -0.00001 0.00001 41 4YY -0.00024 -0.00070 -0.00001 -0.00001 -0.00001 42 4ZZ -0.00074 -0.00270 -0.00002 -0.00001 -0.00001 43 4XY 0.00308 0.00120 0.00003 0.00000 0.00002 44 4XZ 0.00030 0.00012 0.00000 0.00000 -0.00001 45 4YZ 0.00011 0.00004 0.00001 0.00000 0.00000 46 8 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 48 2PX -0.00002 -0.00057 0.00000 0.00000 0.00000 49 2PY -0.00001 -0.00023 0.00000 0.00000 0.00000 50 2PZ -0.00007 -0.00257 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 52 3PX -0.00010 -0.00058 0.00000 0.00000 0.00000 53 3PY -0.00005 -0.00028 0.00000 0.00000 0.00000 54 3PZ -0.00193 -0.00986 0.00002 0.00001 0.00011 55 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00010 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00028 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00003 0.00026 0.00000 0.00000 0.00000 60 4YZ 0.00001 0.00010 0.00000 0.00000 0.00000 11 12 13 14 15 11 3 H 1S 0.20651 12 2S 0.15098 0.25787 13 3PX 0.00000 0.00000 0.00020 14 3PY 0.00000 0.00000 0.00000 0.00011 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 16 4 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 17 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 18 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 22 2S 0.00026 0.00292 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 27 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 31 7 B 1S -0.00164 -0.00449 -0.00007 -0.00002 -0.00001 32 2S 0.02551 0.04451 0.00099 0.00032 0.00007 33 2PX 0.05913 0.06360 0.00039 0.00066 0.00029 34 2PY 0.01931 0.02077 0.00066 0.00007 0.00010 35 2PZ 0.00447 0.00479 0.00012 0.00004 0.00010 36 3S 0.02295 0.04356 0.00037 0.00012 0.00002 37 3PX 0.02876 0.04560 -0.00002 0.00012 0.00005 38 3PY 0.00935 0.01483 0.00011 0.00010 0.00002 39 3PZ 0.00117 0.00180 0.00001 0.00001 0.00002 40 4XX 0.00358 0.00497 0.00006 -0.00001 0.00001 41 4YY -0.00029 -0.00085 -0.00001 -0.00001 -0.00001 42 4ZZ -0.00074 -0.00270 -0.00002 -0.00001 -0.00001 43 4XY 0.00296 0.00116 0.00003 0.00000 0.00002 44 4XZ 0.00031 0.00012 0.00000 0.00000 -0.00001 45 4YZ 0.00010 0.00004 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 48 2PX -0.00002 -0.00059 0.00000 0.00000 0.00000 49 2PY -0.00001 -0.00022 0.00000 0.00000 0.00000 50 2PZ -0.00007 -0.00257 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 52 3PX -0.00010 -0.00060 0.00000 0.00000 0.00000 53 3PY -0.00005 -0.00026 0.00000 0.00000 0.00000 54 3PZ -0.00192 -0.00985 0.00002 0.00001 0.00011 55 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00010 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00028 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00003 0.00027 0.00000 0.00000 0.00000 60 4YZ 0.00001 0.00009 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 H 1S 0.20931 17 2S 0.07022 0.06748 18 3PX 0.00000 0.00000 0.00030 19 3PY 0.00000 0.00000 0.00000 0.00095 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00049 21 5 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 22 2S -0.00633 -0.00861 0.00021 -0.00003 0.00000 23 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 24 3PY 0.00022 0.00028 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00092 -0.00633 0.00011 0.00012 0.00000 27 2S -0.00633 -0.00861 0.00020 -0.00002 0.00000 28 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 29 3PY 0.00022 0.00028 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S -0.00011 0.00067 0.00000 0.00000 0.00002 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00029 -0.00232 0.00000 0.00000 0.00003 35 2PZ -0.00051 -0.00472 0.00000 -0.00001 0.00018 36 3S -0.00121 0.00178 0.00000 -0.00004 -0.00003 37 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 38 3PY -0.00190 -0.00423 0.00000 0.00000 0.00004 39 3PZ -0.00174 -0.00325 0.00000 -0.00005 0.00010 40 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 41 4YY 0.00002 0.00040 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00057 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00007 0.00018 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 0.00000 -0.00035 -0.00007 47 2S 0.02709 -0.00263 0.00000 0.00433 0.00092 48 2PX 0.00001 0.00000 0.00181 0.00000 0.00000 49 2PY 0.08363 0.02916 0.00000 0.00280 0.00122 50 2PZ 0.01293 0.00565 0.00000 0.00181 0.00093 51 3S 0.03829 -0.01480 0.00000 0.00274 0.00083 52 3PX 0.00001 0.00000 0.00150 0.00000 0.00000 53 3PY 0.07208 0.04014 0.00000 0.00014 0.00038 54 3PZ 0.01294 0.01006 0.00000 0.00061 0.00171 55 4XX -0.00140 -0.00180 0.00000 -0.00007 -0.00001 56 4YY 0.00222 0.00185 0.00000 -0.00002 0.00001 57 4ZZ -0.00025 0.00046 0.00000 -0.00005 0.00001 58 4XY 0.00000 0.00000 -0.00012 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00007 0.00000 0.00000 60 4YZ 0.00287 0.00038 0.00000 0.00010 -0.00003 21 22 23 24 25 21 5 H 1S 0.20931 22 2S 0.07022 0.06748 23 3PX 0.00000 0.00000 0.00079 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 26 6 H 1S -0.00092 -0.00633 0.00022 0.00000 0.00000 27 2S -0.00633 -0.00861 0.00017 0.00000 0.00000 28 3PX 0.00023 0.00017 0.00003 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S -0.00011 0.00067 0.00000 0.00000 0.00002 33 2PX -0.00024 -0.00187 0.00000 0.00000 0.00003 34 2PY -0.00008 -0.00067 0.00000 0.00000 0.00001 35 2PZ -0.00049 -0.00451 -0.00001 0.00000 0.00017 36 3S -0.00121 0.00178 -0.00003 -0.00001 -0.00002 37 3PX -0.00151 -0.00337 0.00000 -0.00001 0.00003 38 3PY -0.00053 -0.00118 -0.00001 -0.00001 0.00001 39 3PZ -0.00159 -0.00293 -0.00003 -0.00001 0.00010 40 4XX 0.00001 0.00029 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 42 4ZZ -0.00001 -0.00059 0.00000 0.00000 0.00002 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00005 0.00013 0.00000 0.00000 0.00000 45 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00027 -0.00009 -0.00006 47 2S 0.02709 -0.00263 0.00334 0.00111 0.00080 48 2PX 0.06429 0.02246 0.00084 0.00189 0.00078 49 2PY 0.02119 0.00743 0.00190 0.00022 0.00025 50 2PZ 0.01108 0.00492 0.00120 0.00039 0.00111 51 3S 0.03829 -0.01480 0.00212 0.00071 0.00074 52 3PX 0.05548 0.03100 -0.00007 0.00057 0.00024 53 3PY 0.01833 0.01031 0.00058 0.00060 0.00008 54 3PZ 0.01121 0.00889 0.00041 0.00013 0.00182 55 4XX 0.00062 0.00095 0.00000 -0.00009 -0.00001 56 4YY -0.00133 -0.00094 -0.00012 0.00000 -0.00002 57 4ZZ -0.00036 0.00030 -0.00004 -0.00001 0.00001 58 4XY 0.00186 0.00023 0.00002 -0.00002 0.00002 59 4XZ 0.00199 0.00026 0.00003 0.00006 -0.00002 60 4YZ 0.00066 0.00009 0.00006 0.00001 -0.00001 26 27 28 29 30 26 6 H 1S 0.20931 27 2S 0.07022 0.06748 28 3PX 0.00000 0.00000 0.00078 29 3PY 0.00000 0.00000 0.00000 0.00047 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 31 7 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S -0.00011 0.00067 0.00000 0.00000 0.00002 33 2PX -0.00023 -0.00183 0.00000 0.00000 0.00003 34 2PY -0.00009 -0.00071 0.00000 0.00000 0.00001 35 2PZ -0.00049 -0.00451 -0.00001 0.00000 0.00017 36 3S -0.00121 0.00178 -0.00003 -0.00001 -0.00002 37 3PX -0.00148 -0.00330 0.00000 -0.00001 0.00003 38 3PY -0.00056 -0.00125 -0.00001 -0.00001 0.00001 39 3PZ -0.00159 -0.00293 -0.00003 -0.00001 0.00010 40 4XX 0.00001 0.00028 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 42 4ZZ -0.00001 -0.00059 0.00000 0.00000 0.00002 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00005 0.00012 0.00000 0.00000 0.00000 45 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00026 -0.00009 -0.00006 47 2S 0.02709 -0.00263 0.00327 0.00117 0.00081 48 2PX 0.06301 0.02201 0.00075 0.00196 0.00076 49 2PY 0.02245 0.00787 0.00197 0.00016 0.00027 50 2PZ 0.01110 0.00493 0.00118 0.00041 0.00110 51 3S 0.03829 -0.01480 0.00208 0.00075 0.00074 52 3PX 0.05437 0.03037 -0.00007 0.00060 0.00024 53 3PY 0.01942 0.01092 0.00060 0.00056 0.00008 54 3PZ 0.01123 0.00891 0.00040 0.00014 0.00182 55 4XX 0.00053 0.00089 0.00000 -0.00010 -0.00001 56 4YY -0.00130 -0.00089 -0.00012 0.00000 -0.00002 57 4ZZ -0.00036 0.00030 -0.00004 -0.00001 0.00001 58 4XY 0.00193 0.00024 0.00003 -0.00002 0.00002 59 4XZ 0.00195 0.00026 0.00002 0.00006 -0.00002 60 4YZ 0.00070 0.00009 0.00007 0.00001 -0.00001 31 32 33 34 35 31 7 B 1S 2.04321 32 2S 0.00018 0.18005 33 2PX 0.00000 0.00000 0.28477 34 2PY 0.00000 0.00000 0.00000 0.28471 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12488 36 3S -0.02516 0.09821 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07331 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01535 40 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00393 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 -0.00005 0.00000 0.00000 -0.00094 47 2S -0.00001 0.00050 0.00000 0.00001 0.01635 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00002 50 2PZ -0.00022 0.00729 0.00000 0.00002 0.04447 51 3S 0.00025 -0.00444 0.00000 0.00002 0.04500 52 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 53 3PY 0.00000 0.00001 0.00000 0.00133 0.00003 54 3PZ -0.00273 0.01607 0.00000 0.00003 0.05578 55 4XX 0.00000 -0.00010 0.00000 -0.00001 -0.00009 56 4YY 0.00000 -0.00010 0.00000 0.00000 -0.00010 57 4ZZ -0.00005 0.00089 0.00000 0.00000 -0.00162 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00099 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00100 0.00000 36 37 38 39 40 36 3S 0.08854 37 3PX 0.00000 0.04948 38 3PY 0.00000 0.00000 0.04946 39 3PZ 0.00000 0.00000 0.00000 0.00551 40 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 41 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00059 0.00000 0.00000 -0.00015 0.00000 47 2S -0.00895 0.00000 0.00000 0.00188 -0.00015 48 2PX 0.00000 -0.00275 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00274 0.00000 0.00000 50 2PZ 0.00206 0.00000 0.00000 0.00656 -0.00049 51 3S -0.02821 0.00000 0.00000 0.00978 -0.00170 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00001 0.00000 54 3PZ 0.00226 0.00000 0.00001 0.00778 -0.00333 55 4XX -0.00003 0.00000 -0.00001 0.00007 0.00001 56 4YY -0.00003 0.00000 0.00001 0.00005 0.00000 57 4ZZ 0.00108 0.00000 0.00000 -0.00032 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00051 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00052 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00171 42 4ZZ -0.00037 0.00274 43 4XY 0.00000 0.00000 0.00119 44 4XZ 0.00000 0.00000 0.00000 0.00017 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00019 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00360 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00060 0.00000 49 2PY 0.00000 0.00001 0.00000 0.00000 0.00061 50 2PZ -0.00050 0.00743 0.00000 0.00000 0.00001 51 3S -0.00169 0.00846 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 53 3PY 0.00000 0.00001 0.00000 0.00000 0.00077 54 3PZ -0.00333 0.00914 0.00000 0.00000 0.00001 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00003 -0.00031 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.02647 0.39926 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50008 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60303 51 3S -0.03326 0.33385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13184 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20256 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48855 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12926 54 3PZ 0.00000 0.00000 0.00000 0.25347 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00062 57 4ZZ 0.00009 0.00051 58 4XY 0.00000 0.00000 0.00052 59 4XZ 0.00000 0.00000 0.00000 0.00123 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00129 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58889 3 3PX 0.00108 4 3PY 0.00359 5 3PZ 0.00095 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00297 9 3PY 0.00176 10 3PZ 0.00088 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00301 14 3PY 0.00172 15 3PZ 0.00088 16 4 H 1S 0.50803 17 2S 0.16573 18 3PX 0.00416 19 3PY 0.01313 20 3PZ 0.00668 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.01104 24 3PY 0.00642 25 3PZ 0.00652 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.01090 29 3PY 0.00655 30 3PZ 0.00652 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60222 35 2PZ 0.31540 36 3S 0.33514 37 3PX 0.25533 38 3PY 0.25525 39 3PZ 0.04280 40 4XX 0.01262 41 4YY 0.01247 42 4ZZ 0.00902 43 4XY 0.00972 44 4XZ 0.00267 45 4YZ 0.00297 46 8 N 1S 1.99170 47 2S 0.78805 48 2PX 0.80878 49 2PY 0.80882 50 2PZ 0.92299 51 3S 0.84749 52 3PX 0.43256 53 3PY 0.43262 54 3PZ 0.57282 55 4XX -0.01099 56 4YY -0.01121 57 4ZZ -0.01309 58 4XY 0.00481 59 4XZ 0.00789 60 4YZ 0.00833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766713 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766715 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766714 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418971 7 B 0.417343 0.417343 0.417343 -0.017535 -0.017535 -0.017535 8 N -0.027546 -0.027546 -0.027546 0.338484 0.338484 0.338484 7 8 1 H 0.417343 -0.027546 2 H 0.417343 -0.027546 3 H 0.417343 -0.027546 4 H -0.017535 0.338484 5 H -0.017535 0.338484 6 H -0.017535 0.338484 7 B 3.582090 0.182849 8 N 0.182849 6.475919 Mulliken charges: 1 1 H -0.116957 2 H -0.116958 3 H -0.116958 4 H 0.302273 5 H 0.302273 6 H 0.302272 7 B 0.035637 8 N -0.591583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315235 8 N 0.315235 APT charges: 1 1 H -0.235384 2 H -0.235388 3 H -0.235386 4 H 0.180592 5 H 0.180590 6 H 0.180590 7 B 0.527714 8 N -0.363329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178443 8 N 0.178443 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0021 Y= 0.1070 Z= -5.5641 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5753 ZZ= -16.1080 XY= 0.0000 XZ= -0.0002 YZ= 0.0102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1775 ZZ= -0.3552 XY= 0.0000 XZ= -0.0002 YZ= 0.0102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0493 YYY= -1.1226 ZZZ= -18.3924 XYY= 0.0373 XXY= 1.7470 XXZ= -8.0766 XZZ= -0.0008 YZZ= 0.0413 YYZ= -8.1356 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2962 YYYY= -34.3834 ZZZZ= -106.6959 XXXY= -0.0010 XXXZ= 0.0064 YYYX= 0.0017 YYYZ= 1.4802 ZZZX= -0.0134 ZZZY= 0.6960 XXYY= -11.4064 XXZZ= -23.5490 YYZZ= -23.4932 XXYZ= -0.5510 YYXZ= -0.0243 ZZXY= -0.0001 N-N= 4.043498662469D+01 E-N=-2.729565428519D+02 KE= 8.236638728160D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956808 2 O -6.674654 10.799453 3 O -0.947389 1.854136 4 O -0.547840 1.347938 5 O -0.547839 1.347936 6 O -0.503767 1.216543 7 O -0.346819 1.213969 8 O -0.266990 0.723205 9 O -0.266990 0.723204 10 V 0.028115 1.063502 11 V 0.105802 1.056162 12 V 0.105803 1.056159 13 V 0.185677 1.078833 14 V 0.220633 0.666549 15 V 0.220634 0.666551 16 V 0.249557 1.207399 17 V 0.455002 1.389709 18 V 0.455003 1.389708 19 V 0.478553 1.641501 20 V 0.652940 1.724200 21 V 0.652940 1.724201 22 V 0.668620 2.060969 23 V 0.788715 2.228191 24 V 0.801332 2.818009 25 V 0.801333 2.818012 26 V 0.887371 2.302799 27 V 0.956545 2.076313 28 V 0.956546 2.076314 29 V 0.999418 2.325145 30 V 1.184978 2.115826 31 V 1.184980 2.115830 32 V 1.441476 2.589150 33 V 1.549008 2.505684 34 V 1.549009 2.505686 35 V 1.660682 2.851517 36 V 1.760701 2.729963 37 V 1.760703 2.729966 38 V 2.005152 2.906544 39 V 2.086578 2.772312 40 V 2.180918 3.442021 41 V 2.180921 3.442024 42 V 2.270284 3.109384 43 V 2.270285 3.109380 44 V 2.294349 3.614711 45 V 2.443093 3.301691 46 V 2.443095 3.301693 47 V 2.447990 3.174359 48 V 2.691518 3.490051 49 V 2.691519 3.490049 50 V 2.724470 3.721898 51 V 2.906414 3.974053 52 V 2.906418 3.974057 53 V 3.040190 4.391617 54 V 3.163382 5.630170 55 V 3.218766 4.592790 56 V 3.218767 4.592793 57 V 3.401668 5.212710 58 V 3.401672 5.212729 59 V 3.637070 7.738856 60 V 4.113346 9.217332 Total kinetic energy from orbitals= 8.236638728160D+01 Exact polarizability: 24.110 0.000 24.110 0.000 0.022 22.954 Approx polarizability: 31.244 0.000 31.242 -0.002 0.094 26.344 ******************************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: Title Card Required Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05827 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00001 2.33165 4 H 1 py Ryd( 2p) 0.00028 2.89720 5 H 1 pz Ryd( 2p) 0.00009 2.34271 6 H 2 S Val( 1S) 1.05827 0.04387 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00022 2.75640 9 H 2 py Ryd( 2p) 0.00009 2.48199 10 H 2 pz Ryd( 2p) 0.00008 2.33316 11 H 3 S Val( 1S) 1.05827 0.04387 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00022 2.76498 14 H 3 py Ryd( 2p) 0.00008 2.47353 15 H 3 pz Ryd( 2p) 0.00008 2.33305 16 H 4 S Val( 1S) 0.56150 0.09976 17 H 4 S Ryd( 2S) 0.00110 0.55199 18 H 4 px Ryd( 2p) 0.00022 2.29796 19 H 4 py Ryd( 2p) 0.00056 2.90549 20 H 4 pz Ryd( 2p) 0.00031 2.38409 21 H 5 S Val( 1S) 0.56150 0.09976 22 H 5 S Ryd( 2S) 0.00110 0.55198 23 H 5 px Ryd( 2p) 0.00048 2.76510 24 H 5 py Ryd( 2p) 0.00031 2.45197 25 H 5 pz Ryd( 2p) 0.00030 2.37048 26 H 6 S Val( 1S) 0.56150 0.09976 27 H 6 S Ryd( 2S) 0.00110 0.55198 28 H 6 px Ryd( 2p) 0.00048 2.75578 29 H 6 py Ryd( 2p) 0.00031 2.46113 30 H 6 pz Ryd( 2p) 0.00030 2.37065 31 B 7 S Cor( 1S) 1.99948 -6.58903 32 B 7 S Val( 2S) 0.85099 0.04279 33 B 7 S Ryd( 3S) 0.00019 0.80498 34 B 7 S Ryd( 4S) 0.00001 3.57322 35 B 7 px Val( 2p) 0.95392 0.11550 36 B 7 px Ryd( 3p) 0.00097 0.44952 37 B 7 py Val( 2p) 0.95372 0.11549 38 B 7 py Ryd( 3p) 0.00097 0.44954 39 B 7 pz Val( 2p) 0.40546 0.09576 40 B 7 pz Ryd( 3p) 0.00133 0.48329 41 B 7 dxy Ryd( 3d) 0.00093 1.99045 42 B 7 dxz Ryd( 3d) 0.00007 1.69727 43 B 7 dyz Ryd( 3d) 0.00009 1.70998 44 B 7 dx2y2 Ryd( 3d) 0.00092 1.97801 45 B 7 dz2 Ryd( 3d) 0.00143 1.93852 46 N 8 S Cor( 1S) 1.99973 -14.26088 47 N 8 S Val( 2S) 1.43848 -0.67187 48 N 8 S Ryd( 3S) 0.00104 1.39021 49 N 8 S Ryd( 4S) 0.00000 3.83675 50 N 8 px Val( 2p) 1.44429 -0.27996 51 N 8 px Ryd( 3p) 0.00046 0.76248 52 N 8 py Val( 2p) 1.44436 -0.27997 53 N 8 py Ryd( 3p) 0.00047 0.76249 54 N 8 pz Val( 2p) 1.62704 -0.30117 55 N 8 pz Ryd( 3p) 0.00337 0.79994 56 N 8 dxy Ryd( 3d) 0.00031 2.39813 57 N 8 dxz Ryd( 3d) 0.00109 2.15169 58 N 8 dyz Ryd( 3d) 0.00113 2.17362 59 N 8 dx2y2 Ryd( 3d) 0.00027 2.37636 60 N 8 dz2 Ryd( 3d) 0.00004 2.30057 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05878 0.00000 1.05827 0.00052 1.05878 H 2 -0.05878 0.00000 1.05827 0.00052 1.05878 H 3 -0.05878 0.00000 1.05827 0.00052 1.05878 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 B 7 -0.17049 1.99948 3.16409 0.00692 5.17049 N 8 -0.96208 1.99973 5.95417 0.00819 7.96208 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95499 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 13.95578 ( 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) H 1 - B 7 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0001 -0.0160 -0.0083 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.0068 0.0001 0.8115 -0.0073 0.2417 0.0153 -0.0004 0.0000 0.0050 -0.0253 -0.0156 2. (1.99085) BD ( 1) H 2 - B 7 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0139 0.0084 -0.0078 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7032 0.0060 -0.4183 0.0032 0.2183 0.0155 0.0222 -0.0030 -0.0017 0.0123 -0.0158 3. (1.99085) BD ( 1) H 3 - B 7 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0141 0.0081 -0.0078 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7102 -0.0061 -0.4063 0.0031 0.2180 0.0155 -0.0218 0.0030 -0.0017 0.0130 -0.0158 4. (1.99648) BD ( 1) H 4 - N 8 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0003 -0.0311 -0.0055 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.0068 -0.0001 0.8093 0.0145 0.3591 0.0048 0.0002 0.0002 -0.0201 0.0110 0.0014 5. (1.99648) BD ( 1) H 5 - N 8 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0271 0.0155 -0.0045 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7103 0.0127 -0.4086 -0.0073 0.3354 0.0044 0.0101 -0.0171 0.0098 -0.0057 0.0024 6. (1.99648) BD ( 1) H 6 - N 8 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0269 -0.0159 0.0046 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7031 0.0126 0.4205 0.0075 -0.3357 -0.0044 0.0103 -0.0169 -0.0101 0.0053 -0.0024 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0003 0.0000 0.0177 0.0005 -0.9174 -0.0261 0.0000 0.0000 -0.0017 0.0000 0.0506 ( 81.89%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0003 0.0000 -0.0154 0.0008 0.8028 -0.0434 0.0000 0.0000 0.0001 0.0000 -0.0024 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00014) RY*( 1) H 1 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0003 0.0370 -0.1377 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00001) RY*( 3) H 1 s( 0.16%)p99.99( 99.84%) 13. (0.00001) RY*( 4) H 1 s( 1.91%)p51.45( 98.09%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0296 -0.0148 -0.1387 15. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 16. (0.00001) RY*( 3) H 2 s( 0.03%)p99.99( 99.97%) 17. (0.00001) RY*( 4) H 2 s( 1.93%)p50.74( 98.07%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0298 -0.0143 -0.1387 19. (0.00001) RY*( 2) H 3 s( 0.11%)p99.99( 99.89%) 20. (0.00001) RY*( 3) H 3 s( 0.03%)p99.99( 99.97%) 21. (0.00001) RY*( 4) H 3 s( 1.93%)p50.74( 98.07%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0005 0.0471 -0.2933 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0085 -0.0002 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.0016 -0.1566 0.9419 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0360 -0.0148 -0.2945 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4927 0.8701 0.0166 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1202 0.0500 0.9459 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0359 -0.0154 -0.2945 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5073 0.8616 0.0168 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1197 0.0521 0.9459 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0004 0.0000 -0.0003 0.1315 -0.2411 -0.0001 -0.0033 0.0002 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0133 0.9613 0.0003 0.0185 0.0031 0.0001 -0.2459 0.1221 -0.0082 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1224 0.0000 -0.0004 -0.0009 0.0186 0.0470 -0.9659 0.0000 0.0001 -0.0072 -0.0001 0.2147 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.93%)d50.70( 98.07%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.71%)d16.51( 94.29%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.15%)d15.27( 93.85%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.50%)d65.82( 98.50%) 43. (0.00000) RY*(10) B 7 s( 0.75%)p 6.80( 5.07%)d99.99( 94.18%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0000 -0.0002 0.0007 0.0118 -0.0350 -0.6132 0.0000 -0.0001 0.0051 0.0000 -0.1534 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0258 0.0560 0.0000 0.0001 0.0000 0.0000 -0.2391 0.9690 0.0012 0.0057 -0.0006 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0257 0.0561 0.0005 0.0011 -0.0049 -0.0012 0.9770 -0.2017 0.0325 47. (0.00003) RY*( 4) N 8 s( 38.62%)p 1.59( 61.31%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.57%)d52.75( 97.58%) 54. (0.00206) BD*( 1) H 1 - B 7 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0001 0.0160 0.0083 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.0068 -0.0001 -0.8115 0.0073 -0.2417 -0.0153 0.0004 0.0000 -0.0050 0.0253 0.0156 55. (0.00206) BD*( 1) H 2 - B 7 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0139 -0.0084 0.0078 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.7032 -0.0060 0.4183 -0.0032 -0.2183 -0.0155 -0.0222 0.0030 0.0017 -0.0123 0.0158 56. (0.00206) BD*( 1) H 3 - B 7 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0141 -0.0081 0.0078 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.7102 0.0061 0.4063 -0.0031 -0.2180 -0.0155 0.0218 -0.0030 0.0017 -0.0130 0.0158 57. (0.00812) BD*( 1) H 4 - N 8 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0003 -0.0311 -0.0055 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.0068 -0.0001 0.8093 0.0145 0.3591 0.0048 0.0002 0.0002 -0.0201 0.0110 0.0014 58. (0.00812) BD*( 1) H 5 - N 8 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0271 0.0155 -0.0045 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7103 0.0127 -0.4086 -0.0073 0.3354 0.0044 0.0101 -0.0171 0.0098 -0.0057 0.0024 59. (0.00812) BD*( 1) H 6 - N 8 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0269 -0.0159 0.0046 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7031 0.0126 0.4205 0.0075 -0.3357 -0.0044 0.0103 -0.0169 -0.0101 0.0053 -0.0024 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0003 0.0000 0.0177 0.0005 -0.9174 -0.0261 0.0000 0.0000 -0.0017 0.0000 0.0506 ( 18.11%) -0.4256* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0003 0.0000 -0.0154 0.0008 0.8028 -0.0434 0.0000 0.0000 0.0001 0.0000 -0.0024 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 7 105.7 270.5 -- -- -- 72.3 90.5 2.0 2. BD ( 1) H 2 - B 7 104.1 30.7 -- -- -- 73.9 210.8 2.0 3. BD ( 1) H 3 - B 7 104.0 150.2 -- -- -- 73.9 330.2 2.0 4. BD ( 1) H 4 - N 8 67.9 90.5 -- -- -- 113.8 270.5 1.7 5. BD ( 1) H 5 - N 8 69.5 330.1 -- -- -- 112.2 150.1 1.7 6. BD ( 1) H 6 - N 8 69.5 210.8 -- -- -- 112.2 30.9 1.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 7 / 57. BD*( 1) H 4 - N 8 2.15 0.76 0.036 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 7 / 59. BD*( 1) H 6 - N 8 2.15 0.76 0.036 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 7 / 58. BD*( 1) H 5 - N 8 2.15 0.76 0.036 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 8 / 35. RY*( 2) B 7 0.52 1.22 0.023 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99648 -0.67477 60(g),35(v) 5. BD ( 1) H 5 - N 8 1.99648 -0.67477 60(g) 6. BD ( 1) H 6 - N 8 1.99648 -0.67477 60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59796 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58909 60(g) 9. CR ( 1) N 8 1.99973 -14.26075 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83238 11. RY*( 2) H 1 0.00001 2.33165 12. RY*( 3) H 1 0.00001 2.89981 13. RY*( 4) H 1 0.00001 2.30765 14. RY*( 1) H 2 0.00014 0.83238 15. RY*( 2) H 2 0.00001 2.75824 16. RY*( 3) H 2 0.00001 2.48240 17. RY*( 4) H 2 0.00001 2.29847 18. RY*( 1) H 3 0.00014 0.83238 19. RY*( 2) H 3 0.00001 2.76684 20. RY*( 3) H 3 0.00001 2.47391 21. RY*( 4) H 3 0.00001 2.29836 22. RY*( 1) H 4 0.00119 0.72001 23. RY*( 2) H 4 0.00022 2.29792 24. RY*( 3) H 4 0.00021 2.15136 25. RY*( 4) H 4 0.00001 2.96011 26. RY*( 1) H 5 0.00119 0.71999 27. RY*( 2) H 5 0.00022 2.29792 28. RY*( 3) H 5 0.00021 2.15137 29. RY*( 4) H 5 0.00001 2.96012 30. RY*( 1) H 6 0.00119 0.71999 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15137 33. RY*( 4) H 6 0.00001 2.96012 34. RY*( 1) B 7 0.00100 0.54822 35. RY*( 2) B 7 0.00100 0.54822 36. RY*( 3) B 7 0.00067 0.60728 37. RY*( 4) B 7 0.00002 0.82440 38. RY*( 5) B 7 0.00000 3.51455 39. RY*( 6) B 7 0.00000 1.95615 40. RY*( 7) B 7 0.00000 1.62664 41. RY*( 8) B 7 0.00000 1.64289 42. RY*( 9) B 7 0.00000 1.94011 43. RY*( 10) B 7 0.00000 1.83559 44. RY*( 1) N 8 0.00048 1.25773 45. RY*( 2) N 8 0.00032 2.28892 46. RY*( 3) N 8 0.00032 2.28891 47. RY*( 4) N 8 0.00003 0.95480 48. RY*( 5) N 8 0.00000 3.82322 49. RY*( 6) N 8 0.00000 2.25285 50. RY*( 7) N 8 0.00000 0.76438 51. RY*( 8) N 8 0.00000 0.76584 52. RY*( 9) N 8 0.00000 2.25142 53. RY*( 10) N 8 0.00000 2.29888 54. BD*( 1) H 1 - B 7 0.00206 0.48687 55. BD*( 1) H 2 - B 7 0.00206 0.48687 56. BD*( 1) H 3 - B 7 0.00206 0.48687 57. BD*( 1) H 4 - N 8 0.00812 0.41799 58. BD*( 1) H 5 - N 8 0.00812 0.41800 59. BD*( 1) H 6 - N 8 0.00812 0.41800 60. BD*( 1) B 7 - N 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 0.0004 0.0009 16.1826 17.3444 37.1736 Low frequencies --- 265.8334 632.2043 639.2681 Diagonal vibrational polarizability: 2.5467213 2.5478551 5.0252038 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 265.8334 632.2043 639.2681 Red. masses -- 1.0078 5.0015 1.0452 Frc consts -- 0.0420 1.1778 0.2517 IR Inten -- 0.0000 14.0355 3.5516 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.00 0.00 0.00 0.03 0.29 -0.01 -0.12 0.46 2 1 0.18 -0.31 -0.01 -0.03 -0.02 0.29 0.01 -0.14 -0.26 3 1 0.18 0.32 0.01 0.03 -0.02 0.29 -0.03 -0.14 -0.21 4 1 -0.45 0.00 0.00 0.00 0.01 -0.36 -0.01 -0.19 0.58 5 1 0.22 0.39 0.01 0.00 0.01 -0.36 -0.03 -0.20 -0.26 6 1 0.23 -0.39 -0.01 0.00 0.01 -0.36 0.01 -0.20 -0.33 7 5 0.00 0.00 0.00 0.00 -0.01 0.48 0.00 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.01 -0.36 0.00 0.05 0.00 4 5 6 A A A Frequencies -- 639.3664 1069.3150 1069.3577 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8990 0.8991 IR Inten -- 3.5482 40.5022 40.5053 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.01 -0.03 -0.01 -0.05 0.63 -0.17 0.00 -0.02 2 1 -0.12 0.04 -0.38 0.05 -0.13 -0.34 -0.07 0.07 -0.53 3 1 -0.12 -0.02 0.41 -0.06 -0.13 -0.30 -0.07 -0.06 0.56 4 1 -0.21 0.01 -0.04 0.00 0.08 -0.45 0.13 0.00 0.02 5 1 -0.18 -0.02 0.53 0.03 0.11 0.21 0.08 0.03 -0.39 6 1 -0.19 0.04 -0.49 -0.02 0.11 0.24 0.08 -0.04 0.38 7 5 0.03 0.00 0.00 0.00 0.14 0.00 0.14 0.00 0.00 8 7 0.05 0.00 0.00 0.00 -0.11 0.00 -0.11 0.00 0.00 7 8 9 A A A Frequencies -- 1196.4425 1203.7703 1203.7777 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9658 0.9058 0.9058 IR Inten -- 109.0468 3.4990 3.4986 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.18 0.54 -0.39 -0.12 0.24 0.64 -0.07 0.14 2 1 0.15 0.08 0.55 -0.38 0.65 0.02 -0.12 -0.05 -0.28 3 1 -0.15 0.08 0.55 0.28 0.26 -0.24 0.27 0.60 0.15 4 1 0.00 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.00 -0.01 5 1 0.00 0.00 -0.02 0.00 -0.01 0.02 -0.01 -0.01 -0.01 6 1 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 7 5 0.00 0.00 -0.11 0.04 -0.06 0.00 -0.06 -0.04 0.00 8 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 1329.3025 1676.2191 1676.2256 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2276 1.7474 1.7474 IR Inten -- 113.5327 27.5525 27.5521 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 2 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 3 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 4 1 0.00 -0.22 0.53 0.56 -0.10 0.19 0.49 0.12 -0.21 5 1 -0.18 0.09 0.53 0.31 0.64 0.10 -0.24 -0.14 0.27 6 1 0.18 0.10 0.53 -0.20 0.06 -0.28 0.35 -0.65 -0.07 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 7 0.00 0.00 -0.11 -0.04 -0.04 0.00 -0.04 0.04 0.00 13 14 15 A A A Frequencies -- 2470.3512 2530.2844 2530.2987 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2159 IR Inten -- 67.2091 231.3337 231.3246 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.55 0.16 -0.02 0.07 0.02 -0.01 0.78 0.23 2 1 -0.48 -0.29 0.14 0.61 0.37 -0.19 0.29 0.16 -0.09 3 1 0.49 -0.28 0.14 0.55 -0.33 0.17 -0.40 0.21 -0.12 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 7 5 0.00 0.00 -0.04 -0.10 -0.01 0.00 0.01 -0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3462.6414 3579.5615 3579.6149 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2446 8.2448 IR Inten -- 2.5089 27.9215 27.9226 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.54 0.19 -0.01 0.76 0.30 -0.02 -0.01 0.00 5 1 0.48 -0.27 0.17 -0.33 0.17 -0.14 0.57 -0.34 0.24 6 1 -0.47 -0.28 0.17 0.34 0.19 -0.14 0.56 0.34 -0.24 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56479 103.13219 103.13224 X 0.00037 0.00000 1.00000 Y -0.01923 0.99982 0.00001 Z 0.99981 0.01923 -0.00037 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46862 17.49930 17.49929 Zero-point vibrational energy 183948.8 (Joules/Mol) 43.96481 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.47 909.60 919.76 919.90 1538.50 (Kelvin) 1538.57 1721.41 1731.95 1731.97 1912.57 2411.70 2411.71 3554.28 3640.51 3640.53 4981.96 5150.18 5150.26 Zero-point correction= 0.070062 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.046565 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149842 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.007 59.524 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.597 6.045 3.094 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.381429D-21 -21.418587 -49.318119 Total V=0 0.642402D+11 10.807807 24.885895 Vib (Bot) 0.968886D-32 -32.013727 -73.714331 Vib (Bot) 1 0.728537D+00 -0.137548 -0.316717 Vib (V=0) 0.163180D+01 0.212666 0.489682 Vib (V=0) 1 0.138361D+01 0.141014 0.324696 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000040649 0.000115445 0.000001219 2 1 0.000039921 -0.000056683 -0.000100199 3 1 0.000039900 -0.000058610 0.000098497 4 1 -0.000052681 -0.000100445 -0.000000963 5 1 -0.000051929 0.000049728 -0.000083935 6 1 -0.000051920 0.000047741 0.000084995 7 5 -0.000021329 -0.000000301 0.000000639 8 7 0.000057389 0.000003124 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115445 RMS 0.000059720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00270 0.01759 0.01760 0.04247 0.05834 Eigenvalues --- 0.05835 0.08908 0.08908 0.12356 0.14023 Eigenvalues --- 0.14023 0.19804 0.30421 0.50806 0.50807 Eigenvalues --- 0.61172 0.94705 0.94708 Angle between quadratic step and forces= 45.58 degrees. Linear search not attempted -- first point. TrRot= 0.000007 0.000002 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34658 0.00004 0.00000 0.00053 0.00054 -2.34604 Y1 -2.21271 0.00012 0.00000 0.00050 0.00050 -2.21221 Z1 -0.02389 0.00000 0.00000 0.00000 0.00000 -0.02388 X2 -2.34656 0.00004 0.00000 0.00050 0.00051 -2.34605 Y2 1.08567 -0.00006 0.00000 -0.00025 -0.00025 1.08542 Z2 1.92821 -0.00010 0.00000 -0.00043 -0.00043 1.92777 X3 -2.34657 0.00004 0.00000 0.00051 0.00051 -2.34605 Y3 1.12705 -0.00006 0.00000 -0.00026 -0.00026 1.12679 Z3 -1.90431 0.00010 0.00000 0.00043 0.00043 -1.90389 X4 2.07263 -0.00005 0.00000 -0.00056 -0.00056 2.07208 Y4 1.79658 -0.00010 0.00000 -0.00016 -0.00016 1.79642 Z4 0.01939 0.00000 0.00000 0.00000 0.00000 0.01939 X5 2.07266 -0.00005 0.00000 -0.00059 -0.00058 2.07207 Y5 -0.91507 0.00005 0.00000 0.00008 0.00008 -0.91499 Z5 1.54618 -0.00008 0.00000 -0.00013 -0.00013 1.54604 X6 2.07265 -0.00005 0.00000 -0.00059 -0.00058 2.07207 Y6 -0.88149 0.00005 0.00000 0.00007 0.00007 -0.88141 Z6 -1.56557 0.00008 0.00000 0.00013 0.00013 -1.56543 X7 -1.77029 -0.00002 0.00000 0.00041 0.00042 -1.76988 Y7 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.38189 0.00006 0.00000 -0.00027 -0.00026 1.38163 Y8 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000581 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.732764D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-105|Freq|RB3LYP|6-31G(d,p)|B1H6N1|NK1616|03 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|H,-1.241757,-1.17091 5,-0.012641|H,-1.241748,0.574512,1.020363|H,-1.24175,0.596407,-1.00772 |H,1.096789,0.950708,0.01026|H,1.096802,-0.484235,0.818201|H,1.0968,-0 .466462,-0.828463|B,-0.936799,-0.000001,0.|N,0.731265,-0.000001,0.||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-83.2246889|RMSD=3.884e-009|RMSF=5 .972e-005|ZeroPoint=0.0700624|Thermal=0.0739029|Dipole=2.189496,0.0000 038,-0.0000022|DipoleDeriv=-0.1964515,0.0138497,0.0001498,-0.088015,-0 .4051026,-0.0032452,-0.0009503,-0.0032453,-0.1045978,-0.1964492,-0.006 7965,-0.0120741,0.0431849,-0.176917,-0.1285031,0.076696,-0.1285011,-0. 3327964,-0.1964487,-0.0070553,0.0119239,0.0448303,-0.1825349,0.1317481 ,-0.0757451,0.1317455,-0.327175,0.1660522,-0.0605654,-0.0006537,-0.037 2351,0.1719136,-0.0003444,-0.0004021,-0.0003444,0.2038096,0.1660471,0. 0308495,-0.0521195,0.018968,0.1955368,0.0139826,-0.0320474,0.0139818,0 .1801872,0.1660471,0.0297171,0.0527733,0.0182722,0.1961327,-0.0136382, 0.0324498,-0.0136376,0.1795902,0.7839068,0.,-0.0000003,-0.0000017,0.39 9613,0.0000004,-0.0000007,0.0000007,0.399623,-0.6927039,0.0000007,0.00 00006,-0.0000036,-0.1986417,-0.0000002,-0.0000002,0.0000005,-0.1986408 |Polar=22.9533379,0.0001016,24.1100043,-0.0000049,0.0000183,24.1101843 |PG=C01 [X(B1H6N1)]|NImag=0||0.05020368,0.04800048,0.20890437,0.000518 32,0.00191669,0.03144043,0.00436032,-0.00224931,-0.00508283,0.05020795 ,0.00553851,-0.00772761,-0.01642942,-0.02355203,0.07414717,-0.00047381 ,-0.00102599,0.00185417,-0.04182634,0.07588786,0.16619245,0.00436050,- 0.00235864,0.00503297,0.00436165,-0.00327632,0.00448868,0.05020817,0.0 0552672,-0.00809980,0.01621470,-0.00317875,0.00701781,-0.00748722,-0.0 2444851,0.07746488,0.00059319,0.00081094,0.00222648,-0.00455869,0.0079 1708,-0.01289080,0.04130926,-0.07780334,0.16287547,-0.00667882,0.00131 661,0.00001422,0.00191888,0.00106149,0.00043282,0.00191925,0.00107074, -0.00040971,0.08767916,0.00002739,0.00165373,0.00000901,0.00065633,-0. 00000788,0.00008734,0.00065618,-0.00000810,-0.00007405,0.12830860,0.40 260220,0.00000029,0.00000901,0.00081834,0.00001045,-0.00007982,-0.0006 2440,0.00000367,0.00009314,-0.00062420,0.00138451,0.00370487,0.0592382 1,0.00191825,-0.00090515,0.00070327,0.00191925,-0.00018120,0.00113209, -0.00667896,-0.00067064,0.00113310,0.00306531,-0.00775144,0.01379912,0 .08769477,-0.00033737,-0.00046688,-0.00018526,-0.00033110,-0.00046208, -0.00035508,-0.00001397,0.00103503,-0.00036620,0.01581898,-0.01490686, 0.03176038,-0.06536131,0.14828872,0.00056296,-0.00035264,-0.00016557,0 .00056643,-0.00018777,-0.00017033,0.00002361,-0.00036623,0.00143704,0. 00052823,-0.00300808,0.00253122,0.11043464,-0.15054140,0.31356171,0.00 191865,-0.00088982,-0.00072284,-0.00667897,-0.00064602,-0.00114732,0.0 0191911,-0.00015658,-0.00113570,0.00306548,-0.00745199,-0.01396318,0.0 0306535,-0.00807491,-0.01361266,0.08769382,-0.00032497,-0.00047835,0.0 0017842,-0.00001346,0.00101940,0.00035720,-0.00031876,-0.00047355,0.00 034855,0.01582666,-0.01427828,-0.03212335,-0.00836686,0.01062182,0.017 74742,-0.06296233,0.14186878,-0.00057008,0.00034585,-0.00015405,-0.000 02389,0.00035722,0.00145266,-0.00057346,0.00018119,-0.00015875,-0.0001 8659,0.00264520,0.00190266,0.01343527,-0.01702140,-0.02299839,-0.11181 953,0.14683353,0.31998288,-0.04193749,-0.04135428,-0.00044628,-0.04194 544,0.02029078,0.03603507,-0.04194631,0.02106313,-0.03558960,-0.004868 62,-0.00269252,-0.00002913,-0.00486601,0.00137118,-0.00231692,-0.00486 646,0.00132070,0.00234595,0.19691932,-0.03295389,-0.19415478,-0.001703 60,0.01616915,-0.07439722,-0.06744105,0.01678452,-0.07734569,0.0691433 6,-0.02326517,0.00196753,0.00001340,0.01184931,0.00104979,-0.00054340, 0.01141429,0.00102654,0.00053006,-0.00000172,0.39519740,-0.00035579,-0 .00170325,-0.03644317,0.02871497,-0.06744212,-0.15619639,-0.02836000,0 .06914417,-0.15324895,-0.00025136,0.00001342,0.00072814,-0.02002084,-0 .00054368,0.00164649,0.02027218,0.00053030,0.00166966,0.00000070,0.000 00113,0.39519071,-0.01414509,-0.00155988,-0.00001684,-0.01414364,0.000 76479,0.00135880,-0.01414341,0.00079390,-0.00134186,-0.08610065,-0.111 75255,-0.00120574,-0.08611796,0.05692851,-0.09618629,-0.08611699,0.054 83902,0.09739232,-0.05648900,0.00000351,0.00000015,0.35725674,-0.02547 686,0.00036932,-0.00000054,0.01249918,0.00041040,-0.00002305,0.0129755 1,0.00040942,0.00002367,-0.14013792,-0.37702233,-0.00337763,0.07138729 ,-0.14515954,0.13725211,0.06876735,-0.13930635,-0.13387165,0.00000274, -0.05334357,0.00000004,-0.00001729,0.71364264,-0.00027509,-0.00000061, 0.00042338,0.02219988,-0.00002303,0.00038264,-0.02192473,0.00002360,0. 00038370,-0.00151212,-0.00337770,-0.06396997,-0.12061664,0.13725266,-0 .29584216,0.12212905,-0.13387206,-0.30169668,0.00000022,0.00000010,-0. 05334650,-0.00000056,-0.00000295,0.71366558||-0.00004065,-0.00011545,- 0.00000122,-0.00003992,0.00005668,0.00010020,-0.00003990,0.00005861,-0 .00009850,0.00005268,0.00010044,0.00000096,0.00005193,-0.00004973,0.00 008393,0.00005192,-0.00004774,-0.00008500,0.00002133,0.00000030,-0.000 00064,-0.00005739,-0.00000312,0.00000025|||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 16:01:39 2018.