Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7564. 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 09-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vp1216\Desktop\2nd year inorganic lab\VISHALI_NH3BH3_F REQ2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------ NH3BH3 freq2 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.24139 1.14559 -0.24173 H 1.24139 -0.36345 1.11298 H 1.24139 -0.78214 -0.87124 H -1.09695 -0.93011 0.19629 H -1.09695 0.63505 0.70735 H -1.09695 0.29506 -0.90365 B 0.93721 0. 0. N -0.73134 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 1.241393 1.145592 -0.241732 2 1 0 1.241392 -0.363449 1.112977 3 1 0 1.241393 -0.782143 -0.871242 4 1 0 -1.096946 -0.930112 0.196292 5 1 0 -1.096949 0.635051 0.707351 6 1 0 -1.096947 0.295061 -0.903646 7 5 0 0.937211 0.000001 0.000000 8 7 0 -0.731342 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027915 0.000000 3 H 2.027916 2.027913 0.000000 4 H 3.157252 2.574732 2.574753 0.000000 5 H 2.574734 2.574757 3.157252 1.646486 0.000000 6 H 2.574756 3.157251 2.574733 1.646485 1.646482 7 B 1.209686 1.209686 1.209685 2.245314 2.245315 8 N 2.294014 2.294012 2.294013 1.018482 1.018481 6 7 8 6 H 0.000000 7 B 2.245314 0.000000 8 N 1.018481 1.668553 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 0.160323 1.238185 1.163214 2 1 0 -1.092001 -0.353745 1.262643 3 1 0 0.915475 -0.639595 1.290229 4 1 0 -0.129808 -1.011146 -1.033278 5 1 0 -0.742878 0.513461 -1.136407 6 1 0 0.887004 0.281328 -1.114005 7 5 0 -0.004077 0.061618 0.935175 8 7 0 0.003181 -0.048082 -0.729753 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4910435 17.4948995 17.4948895 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 40.4354303863 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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2246895991 A.U. after 11 cycles NFock= 11 Conv=0.36D-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=2557731. 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= 5.35D-04 7.90D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.45D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 6.29D-06. 4 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= 3.89D-16 Solved reduced A of dimension 124 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 -- -14.41332 -6.67459 -0.94736 -0.54779 -0.54779 Alpha occ. eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02817 0.10589 0.10589 0.18553 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24962 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65288 0.65288 0.66872 0.78881 0.80145 Alpha virt. eigenvalues -- 0.80145 0.88741 0.95673 0.95674 0.99953 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44151 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66070 1.76083 1.76083 2.00534 2.08651 Alpha virt. eigenvalues -- 2.18125 2.18126 2.27048 2.27048 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44766 2.69187 2.69187 Alpha virt. eigenvalues -- 2.72492 2.90672 2.90672 3.04093 3.16375 Alpha virt. eigenvalues -- 3.21927 3.21927 3.40208 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11342 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41332 -6.67459 -0.94736 -0.54779 -0.54779 1 1 H 1S 0.00004 -0.00063 0.00783 0.01908 0.00662 2 2S 0.00008 0.00507 0.00792 0.01828 0.00634 3 3PX 0.00000 -0.00004 -0.00019 -0.00035 0.00083 4 3PY -0.00001 -0.00030 -0.00138 -0.00041 -0.00028 5 3PZ 0.00002 -0.00008 -0.00074 -0.00054 -0.00017 6 2 H 1S 0.00004 -0.00063 0.00783 -0.00381 -0.01983 7 2S 0.00008 0.00507 0.00792 -0.00365 -0.01900 8 3PX 0.00001 0.00028 0.00125 -0.00041 -0.00034 9 3PY 0.00001 0.00010 0.00044 0.00080 -0.00028 10 3PZ 0.00002 -0.00010 -0.00086 0.00006 0.00060 11 3 H 1S 0.00004 -0.00063 0.00783 -0.01527 0.01321 12 2S 0.00008 0.00507 0.00792 -0.01463 0.01266 13 3PX -0.00001 -0.00023 -0.00105 0.00063 0.00020 14 3PY 0.00001 0.00018 0.00077 0.00029 0.00069 15 3PZ 0.00002 -0.00011 -0.00089 0.00043 -0.00043 16 4 H 1S 0.00022 0.00012 0.13834 -0.25889 -0.08985 17 2S -0.00040 0.00134 0.01202 -0.14606 -0.05069 18 3PX -0.00001 0.00002 0.00259 -0.00518 0.01096 19 3PY -0.00008 0.00014 0.01859 -0.00857 -0.00479 20 3PZ -0.00003 0.00022 0.00408 -0.00565 -0.00179 21 5 H 1S 0.00022 0.00012 0.13834 0.20726 -0.17928 22 2S -0.00040 0.00134 0.01202 0.11693 -0.10115 23 3PX -0.00006 0.00010 0.01450 0.01046 0.00090 24 3PY 0.00005 -0.00007 -0.01103 0.00222 0.01071 25 3PZ -0.00004 0.00023 0.00608 0.00486 -0.00499 26 6 H 1S 0.00022 0.00012 0.13834 0.05164 0.26913 27 2S -0.00040 0.00134 0.01202 0.02913 0.15184 28 3PX 0.00007 -0.00012 -0.01716 -0.00609 -0.00769 29 3PY 0.00003 -0.00003 -0.00652 0.01050 -0.00512 30 3PZ -0.00003 0.00023 0.00565 0.00052 0.00674 31 7 B 1S -0.00001 0.99298 -0.02700 0.00000 0.00000 32 2S -0.00017 0.05631 0.03779 0.00000 0.00000 33 2PX 0.00000 0.00001 0.00018 -0.00904 0.04652 34 2PY -0.00001 -0.00010 -0.00273 0.04641 0.00904 35 2PZ -0.00021 -0.00145 -0.04136 -0.00310 -0.00039 36 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 37 3PX 0.00000 -0.00001 -0.00004 0.00034 -0.00176 38 3PY 0.00002 0.00009 0.00061 -0.00176 -0.00034 39 3PZ 0.00024 0.00134 0.00932 0.00012 0.00001 40 4XX 0.00000 -0.00921 -0.00342 -0.00065 -0.00040 41 4YY 0.00000 -0.00921 -0.00335 -0.00017 0.00030 42 4ZZ 0.00046 -0.00924 0.01334 0.00083 0.00011 43 4XY 0.00000 0.00000 -0.00001 0.00065 -0.00121 44 4XZ 0.00000 0.00000 -0.00008 0.00135 -0.00709 45 4YZ 0.00003 0.00000 0.00128 -0.00714 -0.00142 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42798 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00028 -0.09442 0.48574 49 2PY -0.00006 -0.00002 -0.00421 0.48466 0.09435 50 2PZ -0.00085 -0.00036 -0.06390 -0.03235 -0.00410 51 3S 0.00450 0.00153 0.43477 0.00000 0.00000 52 3PX 0.00000 -0.00001 0.00009 -0.04829 0.24842 53 3PY 0.00002 0.00011 -0.00137 0.24787 0.04826 54 3PZ 0.00033 0.00171 -0.02083 -0.01654 -0.00210 55 4XX -0.00828 -0.00020 -0.00880 0.01010 0.00735 56 4YY -0.00828 -0.00020 -0.00880 -0.01226 -0.00759 57 4ZZ -0.00847 -0.00058 -0.00782 0.00216 0.00024 58 4XY 0.00000 0.00000 0.00000 -0.00797 0.01043 59 4XZ 0.00000 0.00000 0.00000 0.00430 -0.01981 60 4YZ -0.00001 -0.00003 0.00007 -0.01822 -0.00310 6 7 8 9 10 O O O O V Eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 0.02817 1 1 H 1S 0.10031 -0.13718 0.27184 0.00539 0.01757 2 2S 0.07604 -0.14659 0.31800 0.00630 -0.10514 3 3PX -0.00102 0.00085 -0.00088 0.00535 -0.00026 4 3PY -0.00743 0.00587 -0.00583 -0.00088 -0.00134 5 3PZ -0.00247 -0.00104 -0.00457 -0.00002 0.00470 6 2 H 1S 0.10031 -0.13718 -0.13126 -0.23812 0.01757 7 2S 0.07605 -0.14659 -0.15354 -0.27855 -0.10514 8 3PX 0.00681 -0.00555 -0.00429 -0.00359 0.00153 9 3PY 0.00253 -0.00227 0.00355 -0.00396 0.00092 10 3PZ -0.00310 -0.00054 0.00214 0.00459 0.00456 11 3 H 1S 0.10031 -0.13718 -0.14059 0.23273 0.01757 12 2S 0.07604 -0.14659 -0.16446 0.27224 -0.10514 13 3PX -0.00575 0.00471 0.00513 -0.00201 -0.00133 14 3PY 0.00432 -0.00373 0.00203 0.00487 0.00133 15 3PZ -0.00327 -0.00039 0.00245 -0.00457 0.00452 16 4 H 1S -0.06597 -0.04116 0.06622 0.00131 -0.06475 17 2S -0.03291 -0.06126 0.06966 0.00138 -0.84313 18 3PX -0.00090 -0.00046 0.00020 -0.00170 0.00167 19 3PY -0.00551 -0.00225 0.00093 0.00026 0.01192 20 3PZ 0.00856 0.01013 -0.00232 -0.00007 0.00165 21 5 H 1S -0.06597 -0.04115 -0.03425 0.05669 -0.06475 22 2S -0.03291 -0.06126 -0.03603 0.05963 -0.84309 23 3PX -0.00485 -0.00236 -0.00136 0.00020 0.00935 24 3PY 0.00431 0.00247 -0.00073 -0.00140 -0.00717 25 3PZ 0.00790 0.00981 0.00121 -0.00184 0.00294 26 6 H 1S -0.06597 -0.04115 -0.03197 -0.05801 -0.06475 27 2S -0.03291 -0.06126 -0.03363 -0.06102 -0.84313 28 3PX 0.00564 0.00269 0.00105 0.00057 -0.01106 29 3PY 0.00281 0.00175 -0.00113 0.00126 -0.00427 30 3PZ 0.00804 0.00988 0.00117 0.00190 0.00266 31 7 B 1S -0.16048 0.09549 0.00000 0.00000 -0.01379 32 2S 0.24189 -0.16414 0.00000 0.00000 0.01919 33 2PX 0.00032 0.00102 0.04564 0.37163 -0.00051 34 2PY -0.00486 -0.01544 0.37084 -0.04544 0.00777 35 2PZ -0.07377 -0.23430 -0.02424 0.00461 0.11798 36 3S 0.15365 -0.13988 0.00000 0.00000 0.21195 37 3PX 0.00006 0.00022 0.01916 0.15598 -0.00098 38 3PY -0.00083 -0.00329 0.15565 -0.01907 0.01471 39 3PZ -0.01267 -0.04994 -0.01017 0.00194 0.22332 40 4XX -0.00310 -0.01771 -0.02004 -0.00633 -0.00123 41 4YY -0.00304 -0.01749 0.02062 0.00616 -0.00125 42 4ZZ 0.01019 0.03143 -0.00058 0.00017 -0.00568 43 4XY 0.00000 -0.00002 0.00725 -0.02269 0.00000 44 4XZ -0.00007 -0.00025 0.00015 0.00738 0.00002 45 4YZ 0.00101 0.00374 0.00437 -0.00129 -0.00034 46 8 N 1S -0.01264 -0.05037 0.00000 0.00000 -0.13142 47 2S 0.02580 0.12075 0.00000 0.00000 0.19933 48 2PX -0.00170 -0.00165 -0.00876 -0.07135 0.00070 49 2PY 0.02570 0.02501 -0.07120 0.00872 -0.01055 50 2PZ 0.39000 0.37953 0.00465 -0.00089 -0.16007 51 3S 0.05284 0.22915 0.00000 0.00000 1.77354 52 3PX -0.00107 -0.00112 -0.00284 -0.02313 0.00132 53 3PY 0.01620 0.01685 -0.02308 0.00283 -0.01982 54 3PZ 0.24584 0.25574 0.00151 -0.00029 -0.30069 55 4XX -0.00143 0.00034 -0.00530 -0.00178 -0.04114 56 4YY -0.00142 0.00029 0.00705 0.00143 -0.04109 57 4ZZ 0.00288 -0.01051 -0.00175 0.00035 -0.02861 58 4XY 0.00000 0.00000 0.00197 -0.00505 0.00000 59 4XZ -0.00002 0.00005 0.00178 0.01610 -0.00006 60 4YZ 0.00033 -0.00083 0.01521 -0.00206 0.00095 11 12 13 14 15 V V V V V Eigenvalues -- 0.10589 0.10589 0.18553 0.22070 0.22071 1 1 H 1S 0.00330 -0.00644 -0.04536 -0.01724 -0.10269 2 2S -0.01269 0.02469 -0.31359 -0.31379 -1.86971 3 3PX 0.00192 0.00094 -0.00061 0.01685 -0.00283 4 3PY 0.00002 -0.00071 -0.00298 -0.00241 0.00036 5 3PZ 0.00165 -0.00314 0.01344 0.00021 -0.00020 6 2 H 1S -0.00723 0.00036 -0.04537 0.09754 0.03642 7 2S 0.02773 -0.00136 -0.31370 1.77606 0.66306 8 3PX 0.00044 0.00078 0.00356 0.00222 -0.00603 9 3PY -0.00018 -0.00199 0.00232 -0.00559 0.01497 10 3PZ -0.00357 0.00031 0.01310 0.00053 -0.00096 11 3 H 1S 0.00393 0.00608 -0.04536 -0.08031 0.06626 12 2S -0.01504 -0.02333 -0.31362 -1.46229 1.20655 13 3PX 0.00129 -0.00046 -0.00312 0.00676 0.00824 14 3PY 0.00141 -0.00093 0.00327 0.00863 0.01045 15 3PZ 0.00186 0.00308 0.01301 -0.00066 -0.00055 16 4 H 1S -0.06329 0.12340 0.04228 0.00899 0.05358 17 2S -0.71753 1.39893 0.43327 0.01718 0.10245 18 3PX -0.00690 -0.00425 -0.00031 -0.00140 0.00017 19 3PY 0.00328 -0.00387 -0.00177 -0.00016 -0.00220 20 3PZ 0.00237 -0.00486 0.00412 -0.00306 -0.01811 21 5 H 1S -0.07523 -0.11652 0.04228 0.04191 -0.03458 22 2S -0.85276 -1.32087 0.43328 0.08015 -0.06608 23 3PX -0.00228 0.00576 -0.00163 -0.00110 -0.00023 24 3PY -0.00672 0.00140 0.00153 -0.00118 -0.00048 25 3PZ 0.00354 0.00474 0.00390 -0.01420 0.01181 26 6 H 1S 0.13852 -0.00689 0.04228 -0.05090 -0.01900 27 2S 1.57027 -0.07808 0.43328 -0.09730 -0.03635 28 3PX 0.00415 -0.00325 0.00189 -0.00113 0.00015 29 3PY 0.00171 0.00748 0.00103 0.00125 -0.00094 30 3PZ -0.00581 -0.00022 0.00395 0.01725 0.00654 31 7 B 1S 0.00000 0.00000 0.03316 0.00000 0.00000 32 2S 0.00000 0.00000 -0.02383 0.00000 0.00000 33 2PX -0.03060 -0.01054 -0.00158 0.30253 -0.00734 34 2PY -0.01053 0.03053 0.02374 0.00741 0.30188 35 2PZ 0.00056 -0.00206 0.36036 0.00084 -0.01991 36 3S 0.00000 0.00000 -0.16982 -0.00001 0.00007 37 3PX 0.13326 0.04595 -0.00598 1.89413 -0.04595 38 3PY 0.04589 -0.13296 0.08946 0.04640 1.89005 39 3PZ -0.00244 0.00896 1.35842 0.00523 -0.12471 40 4XX 0.00280 -0.00301 -0.01403 0.00743 0.01514 41 4YY -0.00260 0.00232 -0.01393 -0.00732 -0.01669 42 4ZZ -0.00020 0.00069 0.00812 -0.00011 0.00156 43 4XY 0.00383 0.00343 -0.00001 0.01651 -0.00834 44 4XZ 0.00561 0.00177 -0.00011 -0.01528 0.00097 45 4YZ 0.00223 -0.00599 0.00169 0.00028 -0.01297 46 8 N 1S 0.00000 0.00000 -0.02413 0.00000 0.00000 47 2S 0.00000 0.00000 0.04948 0.00000 0.00000 48 2PX -0.39204 -0.13510 -0.00145 -0.00540 0.00014 49 2PY -0.13492 0.39116 0.02195 -0.00014 -0.00539 50 2PZ 0.00718 -0.02636 0.33316 0.00000 0.00036 51 3S 0.00001 0.00002 0.17800 0.00000 -0.00001 52 3PX -0.94444 -0.32547 -0.00348 -0.19327 0.00470 53 3PY -0.32504 0.94231 0.05273 -0.00475 -0.19285 54 3PZ 0.01730 -0.06351 0.80020 -0.00051 0.01273 55 4XX 0.00863 -0.00911 0.00653 -0.00104 -0.00160 56 4YY -0.00861 0.00915 0.00637 0.00087 0.00563 57 4ZZ -0.00002 -0.00004 -0.03122 0.00017 -0.00403 58 4XY 0.01046 0.00992 0.00001 0.00048 0.00068 59 4XZ -0.00129 -0.00092 0.00019 0.03554 -0.00092 60 4YZ 0.00048 -0.00001 -0.00287 0.00081 0.03508 16 17 18 19 20 V V V V V Eigenvalues -- 0.24962 0.45491 0.45491 0.47858 0.65288 1 1 H 1S 0.00256 -0.08342 -0.23790 -0.08531 0.02629 2 2S -1.37720 -0.03027 -0.08634 0.07365 -0.13450 3 3PX -0.00061 0.00496 0.00392 0.00159 -0.01811 4 3PY -0.00419 0.01223 0.03634 0.01039 0.00596 5 3PZ 0.00089 0.00288 0.00807 -0.00824 0.00876 6 2 H 1S 0.00256 0.24774 0.04670 -0.08531 0.09405 7 2S -1.37725 0.08991 0.01695 0.07365 -0.48127 8 3PX 0.00397 0.03501 0.00530 -0.01020 -0.01405 9 3PY 0.00163 0.01261 0.00560 -0.00460 0.01030 10 3PZ 0.00053 -0.01156 -0.00240 -0.00731 0.03229 11 3 H 1S 0.00256 -0.16432 0.19120 -0.08531 -0.12031 12 2S -1.37727 -0.05962 0.06939 0.07365 0.61587 13 3PX -0.00337 0.02109 -0.02130 0.00870 -0.01339 14 3PY 0.00268 -0.01278 0.01899 -0.00729 0.00038 15 3PZ 0.00043 0.00815 -0.00974 -0.00705 -0.04234 16 4 H 1S -0.00701 0.04685 0.13359 -0.11947 -0.14743 17 2S -0.04236 0.03566 0.10168 0.16107 0.04922 18 3PX -0.00080 0.01465 -0.00645 0.00231 0.06332 19 3PY -0.00631 -0.00592 -0.01001 0.01319 -0.01117 20 3PZ -0.00733 -0.00917 -0.02680 -0.03130 -0.00013 21 5 H 1S -0.00701 0.09226 -0.10736 -0.11946 0.67496 22 2S -0.04236 0.07023 -0.08172 0.16107 -0.22543 23 3PX -0.00458 0.00271 0.01213 0.01222 0.01995 24 3PY 0.00311 0.01222 0.00521 -0.01147 0.01047 25 3PZ -0.00797 -0.01974 0.02176 -0.02963 0.00463 26 6 H 1S -0.00701 -0.13911 -0.02622 -0.11947 -0.52756 27 2S -0.04236 -0.10589 -0.01996 0.16108 0.17620 28 3PX 0.00548 -0.00778 -0.00758 -0.01413 0.02323 29 3PY 0.00168 -0.00440 0.01436 -0.00771 -0.03822 30 3PZ -0.00783 0.02883 0.00441 -0.02999 -0.00147 31 7 B 1S -0.19480 0.00000 0.00000 -0.00082 0.00001 32 2S 0.29665 0.00000 0.00000 0.21315 0.00005 33 2PX 0.00009 -0.97499 0.19281 0.00484 0.19550 34 2PY -0.00144 -0.19268 -0.97283 -0.07312 -0.07143 35 2PZ -0.02168 0.00844 0.06494 -1.10965 0.00556 36 3S 3.13875 -0.00002 0.00000 -0.42888 -0.00012 37 3PX 0.00020 1.33452 -0.26392 -0.00560 -0.97895 38 3PY -0.00300 0.26373 1.33157 0.08456 0.35773 39 3PZ -0.04492 -0.01156 -0.08889 1.28323 -0.02787 40 4XX 0.03482 0.01964 0.02728 0.00076 -0.00047 41 4YY 0.03482 -0.01974 -0.02871 0.00088 0.00663 42 4ZZ 0.03512 0.00010 0.00143 0.02926 -0.00615 43 4XY 0.00000 0.03059 -0.02227 -0.00001 -0.03025 44 4XZ 0.00000 -0.01530 0.00425 -0.00014 -0.12405 45 4YZ 0.00002 -0.00101 -0.01127 0.00217 0.04542 46 8 N 1S 0.04561 0.00000 0.00000 0.00820 0.00000 47 2S -0.07643 0.00000 0.00000 -0.15549 0.00001 48 2PX 0.00039 0.05501 -0.01088 0.00022 -0.36090 49 2PY -0.00592 0.01087 0.05489 -0.00340 0.13189 50 2PZ -0.08993 -0.00047 -0.00366 -0.05169 -0.01023 51 3S -0.59507 0.00000 0.00000 0.50794 0.00000 52 3PX 0.00235 -0.06393 0.01265 0.00040 1.10032 53 3PY -0.03558 -0.01263 -0.06378 -0.00594 -0.40210 54 3PZ -0.54006 0.00055 0.00426 -0.09006 0.03124 55 4XX 0.00357 -0.01844 -0.02549 -0.07581 -0.01077 56 4YY 0.00373 0.01867 0.02790 -0.07502 0.00695 57 4ZZ 0.04090 -0.00023 -0.00242 0.10649 0.00383 58 4XY -0.00001 -0.02799 0.02067 -0.00006 -0.15163 59 4XZ -0.00019 0.02366 -0.00582 -0.00092 0.08543 60 4YZ 0.00284 0.00279 0.01982 0.01387 -0.02877 21 22 23 24 25 V V V V V Eigenvalues -- 0.65288 0.66872 0.78881 0.80145 0.80145 1 1 H 1S -0.12376 -0.21640 -0.25814 -0.09756 0.03915 2 2S 0.63343 -0.58842 -0.27926 0.03058 -0.01232 3 3PX -0.00557 -0.00059 -0.00219 0.00161 0.00283 4 3PY -0.01513 -0.00544 -0.01478 0.00011 -0.00054 5 3PZ -0.04249 -0.01347 0.00617 -0.02677 0.01080 6 2 H 1S 0.08463 -0.21639 -0.25814 0.08273 0.06490 7 2S -0.43322 -0.58844 -0.27927 -0.02591 -0.02037 8 3PX -0.00310 0.00432 0.01418 0.00077 0.00215 9 3PY -0.01447 0.00080 0.00603 0.00400 -0.00069 10 3PZ 0.03067 -0.01386 0.00488 0.02243 0.01787 11 3 H 1S 0.03912 -0.21641 -0.25813 0.01488 -0.10412 12 2S -0.20023 -0.58838 -0.27927 -0.00463 0.03259 13 3PX -0.00802 -0.00355 -0.01206 0.00173 0.00213 14 3PY -0.01586 0.00192 0.00977 0.00299 -0.00286 15 3PZ 0.01475 -0.01397 0.00452 0.00389 -0.02836 16 4 H 1S 0.69428 0.18912 -0.54927 -0.44720 0.17951 17 2S -0.23187 0.04823 0.26594 1.52462 -0.61209 18 3PX 0.01486 0.00034 0.01099 0.00607 -0.03877 19 3PY 0.00802 0.00547 0.07757 0.13770 -0.05010 20 3PZ 0.00492 0.03228 0.00475 0.05257 -0.02160 21 5 H 1S -0.21946 0.18917 -0.54919 0.06816 -0.47714 22 2S 0.07330 0.04819 0.26564 -0.23223 1.62645 23 3PX 0.03617 0.00251 0.06119 -0.03678 0.10875 24 3PY 0.05082 0.00007 -0.04731 -0.01456 -0.08720 25 3PZ -0.00489 0.03265 0.01318 -0.00859 0.07195 26 6 H 1S -0.47481 0.18911 -0.54924 0.37914 0.29750 27 2S 0.15858 0.04823 0.26581 -1.29244 -1.01429 28 3PX -0.01200 -0.00327 -0.07231 0.11309 0.07262 29 3PY 0.04744 0.00088 -0.02831 0.01918 0.05514 30 3PZ -0.00686 0.03257 0.01136 -0.05300 -0.04431 31 7 B 1S 0.00000 -0.10328 -0.05785 0.00000 -0.00001 32 2S -0.00001 -1.00607 -0.75762 0.00004 -0.00008 33 2PX 0.07165 0.00023 -0.00113 -0.04827 -0.08355 34 2PY 0.19511 -0.00341 0.01714 -0.08339 0.04814 35 2PZ -0.01255 -0.05161 0.26021 0.00527 -0.00351 36 3S 0.00002 2.33873 2.22317 -0.00013 0.00023 37 3PX -0.35878 -0.00209 0.00259 0.03453 0.05981 38 3PY -0.97695 0.03085 -0.03925 0.05970 -0.03445 39 3PZ 0.06281 0.46782 -0.59576 -0.00375 0.00247 40 4XX -0.01856 -0.03212 -0.09013 0.02464 -0.00244 41 4YY 0.00453 -0.03283 -0.08917 -0.02429 0.00227 42 4ZZ 0.01402 -0.19704 0.13168 -0.00035 0.00016 43 4XY -0.00086 0.00005 -0.00008 0.00286 0.02854 44 4XZ -0.04622 0.00082 -0.00112 0.00116 0.00022 45 4YZ -0.12613 -0.01254 0.01688 0.00397 -0.00127 46 8 N 1S 0.00000 0.02550 -0.04284 0.00000 0.00000 47 2S 0.00000 -0.15064 0.56123 -0.00003 0.00005 48 2PX -0.13227 0.00304 0.00017 -0.42805 -0.74098 49 2PY -0.36016 -0.04603 -0.00206 -0.73951 0.42691 50 2PZ 0.02314 -0.69865 -0.03006 0.04686 -0.03137 51 3S -0.00001 -0.23118 -1.26205 0.00008 -0.00012 52 3PX 0.40327 -0.00419 0.00261 0.77120 1.33498 53 3PY 1.09808 0.06393 -0.04030 1.33233 -0.76915 54 3PZ -0.07058 0.97062 -0.61388 -0.08439 0.05645 55 4XX -0.13620 0.01032 -0.02235 0.15372 -0.01417 56 4YY 0.14398 0.00985 -0.02166 -0.16528 0.02238 57 4ZZ -0.00777 -0.09704 0.14308 0.01156 -0.00820 58 4XY 0.01320 0.00003 -0.00007 0.01358 0.16891 59 4XZ 0.02611 0.00055 -0.00083 -0.06494 -0.12340 60 4YZ 0.06444 -0.00817 0.01258 -0.09935 0.06368 26 27 28 29 30 V V V V V Eigenvalues -- 0.88741 0.95673 0.95674 0.99953 1.18502 1 1 H 1S -0.19538 0.45077 0.68458 0.57085 0.01228 2 2S -0.67246 -0.97504 -1.48078 -1.61161 -0.01414 3 3PX 0.00003 -0.03391 0.03376 0.00803 0.09587 4 3PY 0.00054 0.04287 0.05297 0.05578 -0.00813 5 3PZ 0.00307 0.00381 0.00696 -0.00656 -0.01607 6 2 H 1S -0.19539 -0.81826 0.04810 0.57084 0.05959 7 2S -0.67246 1.76994 -0.10406 -1.61158 -0.06855 8 3PX -0.00033 0.06394 0.01391 -0.05257 -0.00641 9 3PY 0.00008 0.02180 -0.04522 -0.02126 -0.07408 10 3PZ 0.00310 -0.01347 0.00376 -0.00175 -0.07781 11 3 H 1S -0.19538 0.36746 -0.73267 0.57086 -0.07187 12 2S -0.67246 -0.79482 1.58480 -1.61164 0.08268 13 3PX 0.00025 -0.00225 -0.06076 0.04458 -0.00939 14 3PY 0.00000 -0.05161 0.01996 -0.03510 0.05732 15 3PZ 0.00310 0.00892 -0.01261 -0.00042 0.09587 16 4 H 1S 0.13073 0.05062 0.07686 -0.11570 -0.01495 17 2S -1.08057 0.17446 0.26497 0.07458 -0.01985 18 3PX -0.00963 0.03567 -0.01987 0.00208 0.18654 19 3PY -0.06845 0.00654 0.02047 0.01672 -0.02198 20 3PZ -0.00892 -0.00261 -0.00499 0.02218 -0.01839 21 5 H 1S 0.13073 0.04126 -0.08226 -0.11570 0.08755 22 2S -1.08058 0.14224 -0.28357 0.07459 0.11620 23 3PX -0.05374 0.03020 -0.00355 0.01199 0.01407 24 3PY 0.04126 0.02287 0.02641 -0.00795 0.08213 25 3PZ -0.01634 -0.00328 0.00205 0.02385 0.11557 26 6 H 1S 0.13073 -0.09187 0.00540 -0.11570 -0.07260 27 2S -1.08057 -0.31669 0.01862 0.07457 -0.09635 28 3PX 0.06354 0.01875 -0.01644 -0.01437 0.01862 29 3PY 0.02455 0.01040 0.03754 -0.00419 -0.12832 30 3PZ -0.01472 0.00364 -0.00279 0.02349 -0.09173 31 7 B 1S -0.08733 0.00000 0.00000 0.02235 0.00000 32 2S -1.38896 0.00003 -0.00001 -1.68291 0.00000 33 2PX -0.00014 -0.54156 0.25515 0.00127 0.07119 34 2PY 0.00210 -0.25475 -0.54032 -0.01933 -0.02214 35 2PZ 0.03190 0.01443 0.03671 -0.29341 0.00177 36 3S 4.21603 -0.00008 0.00003 4.49074 0.00001 37 3PX 0.00373 1.20807 -0.56917 -0.00135 -0.10294 38 3PY -0.05644 0.56829 1.20530 0.02074 0.03203 39 3PZ -0.85648 -0.03218 -0.08189 0.31492 -0.00256 40 4XX -0.06591 -0.25297 -0.21349 0.13214 0.02485 41 4YY -0.06526 0.25872 0.23044 0.13082 -0.04804 42 4ZZ 0.08282 -0.00576 -0.01695 -0.17405 0.02319 43 4XY -0.00005 -0.23705 0.28474 0.00010 0.30510 44 4XZ -0.00075 0.16600 -0.09129 0.00154 0.52729 45 4YZ 0.01131 0.05062 0.13501 -0.02330 -0.16520 46 8 N 1S 0.01414 0.00000 0.00000 -0.01126 0.00000 47 2S -0.74011 0.00000 0.00001 0.30379 0.00001 48 2PX -0.00276 -0.12995 0.06122 -0.00045 -0.07493 49 2PY 0.04166 -0.06112 -0.12965 0.00682 0.02331 50 2PZ 0.63224 0.00346 0.00881 0.10344 -0.00186 51 3S 1.37508 0.00001 -0.00002 -0.90130 -0.00002 52 3PX 0.00857 0.35239 -0.16600 0.00166 0.29660 53 3PY -0.12950 0.16573 0.35158 -0.02504 -0.09225 54 3PZ -1.96551 -0.00937 -0.02389 -0.37997 0.00737 55 4XX -0.04595 -0.03702 -0.03209 0.03859 -0.02474 56 4YY -0.04627 0.03389 0.02447 0.03838 0.03972 57 4ZZ -0.11919 0.00313 0.00763 -0.00975 -0.01498 58 4XY 0.00002 -0.04081 0.04546 0.00002 -0.27759 59 4XZ 0.00037 -0.06175 0.02712 0.00024 -0.33719 60 4YZ -0.00557 -0.03298 -0.06577 -0.00368 0.10627 31 32 33 34 35 V V V V V Eigenvalues -- 1.18502 1.44151 1.54896 1.54896 1.66070 1 1 H 1S -0.07590 0.21672 0.14598 -0.00589 0.27617 2 2S 0.08731 0.41936 0.24254 -0.00979 -0.42732 3 3PX 0.00913 0.00146 -0.00424 0.04087 0.00640 4 3PY -0.03542 0.01274 -0.01990 -0.00499 0.05245 5 3PZ 0.10765 0.02559 0.22387 -0.00848 0.07754 6 2 H 1S 0.04858 0.21672 -0.07810 -0.12348 0.27617 7 2S -0.05591 0.41937 -0.12975 -0.20515 -0.42732 8 3PX -0.05186 -0.01045 -0.02963 -0.01824 -0.04464 9 3PY 0.05558 -0.00241 0.01744 -0.04359 -0.01243 10 3PZ -0.07128 0.02654 -0.12035 -0.18547 0.08159 11 3 H 1S 0.02732 0.21671 -0.06789 0.12937 0.27617 12 2S -0.03142 0.41937 -0.11280 0.21494 -0.42732 13 3PX 0.06770 0.00865 0.03560 -0.01325 0.03718 14 3PY 0.05974 -0.00513 0.01183 0.04686 -0.02408 15 3PZ -0.04154 0.02680 -0.10413 0.19411 0.08272 16 4 H 1S 0.09246 -0.51987 0.18239 -0.00736 0.28406 17 2S 0.12271 -0.26052 0.14743 -0.00595 0.02315 18 3PX 0.02431 0.00239 0.01622 -0.09424 -0.00433 19 3PY -0.03183 0.01852 0.11016 0.00888 -0.03692 20 3PZ 0.12990 0.01802 -0.31858 0.01157 -0.06732 21 5 H 1S -0.03328 -0.51988 -0.08482 0.16163 0.28406 22 2S -0.04417 -0.26052 -0.06856 0.13065 0.02315 23 3PX 0.12014 0.01366 -0.10044 0.06585 -0.02545 24 3PY 0.12829 -0.00950 -0.01844 -0.12443 0.01560 25 3PZ -0.05390 0.01992 0.14559 -0.26747 -0.07087 26 6 H 1S -0.05918 -0.51988 -0.09756 -0.15427 0.28406 27 2S -0.07854 -0.26052 -0.07887 -0.12470 0.02315 28 3PX -0.07607 -0.01630 0.09437 0.08341 0.03069 29 3PY 0.12231 -0.00524 -0.03681 0.10544 0.00760 30 3PZ -0.09012 0.01951 0.16941 0.25681 -0.07010 31 7 B 1S 0.00000 0.08808 0.00000 0.00000 0.00360 32 2S -0.00001 0.46586 0.00000 0.00000 -0.76310 33 2PX 0.02221 -0.00173 -0.00223 -0.01211 -0.00034 34 2PY 0.07104 0.02613 -0.01209 0.00222 0.00515 35 2PZ -0.00458 0.39667 0.00078 -0.00020 0.07813 36 3S 0.00003 -2.99149 0.00002 -0.00001 1.62473 37 3PX -0.03213 -0.00339 -0.10608 -0.57523 0.00254 38 3PY -0.10273 0.05139 -0.57402 0.10569 -0.03827 39 3PZ 0.00662 0.77995 0.03735 -0.00947 -0.58076 40 4XX 0.23171 -0.02041 0.24955 0.05868 -0.34273 41 4YY -0.16995 -0.02043 -0.19588 -0.07162 -0.33748 42 4ZZ -0.06176 -0.02511 -0.05368 0.01294 0.87451 43 4XY -0.02447 -0.00001 -0.06795 0.31951 -0.00041 44 4XZ 0.17349 0.00003 0.09241 0.44918 -0.00613 45 4YZ 0.55896 -0.00036 0.48355 -0.07951 0.09261 46 8 N 1S 0.00000 -0.12495 0.00000 0.00000 0.08462 47 2S 0.00000 -1.67443 0.00001 -0.00001 0.20832 48 2PX -0.02337 0.00144 -0.02437 -0.13215 0.00113 49 2PY -0.07478 -0.02177 -0.13187 0.02428 -0.01713 50 2PZ 0.00483 -0.33039 0.00858 -0.00218 -0.26001 51 3S -0.00001 4.72994 -0.00002 0.00003 -1.56911 52 3PX 0.09252 -0.00390 0.12002 0.65079 -0.00010 53 3PY 0.29599 0.05894 0.64942 -0.11958 0.00147 54 3PZ -0.01911 0.89447 -0.04227 0.01072 0.02227 55 4XX -0.21943 -0.25755 0.20799 0.04874 -0.07744 56 4YY 0.17903 -0.25763 -0.16035 -0.06025 -0.07501 57 4ZZ 0.04040 -0.27526 -0.04763 0.01151 0.48436 58 4XY 0.02578 0.00000 -0.05646 0.26806 -0.00019 59 4XZ -0.11365 0.00009 0.08177 0.40012 -0.00283 60 4YZ -0.36813 -0.00135 0.42861 -0.07096 0.04274 36 37 38 39 40 V V V V V Eigenvalues -- 1.76083 1.76083 2.00534 2.08651 2.18125 1 1 H 1S 0.71121 -0.21288 0.00000 0.00000 0.02925 2 2S -0.15825 0.04737 0.00001 0.00000 0.12108 3 3PX 0.08730 0.18948 0.00129 0.57234 -0.00320 4 3PY 0.18270 -0.08539 -0.00018 -0.08150 -0.02913 5 3PZ -0.06169 0.02143 0.00002 0.00787 -0.09096 6 2 H 1S -0.53996 -0.50948 0.00000 0.00000 -0.01477 7 2S 0.12015 0.11337 0.00001 0.00000 -0.06112 8 3PX 0.08518 0.18720 -0.00049 -0.21530 0.00661 9 3PY 0.19065 -0.08575 0.00121 0.53536 -0.04546 10 3PZ 0.02580 0.04231 -0.00008 -0.03621 0.04990 11 3 H 1S -0.17124 0.72237 0.00000 0.00000 -0.01449 12 2S 0.03810 -0.16073 0.00000 0.00000 -0.05995 13 3PX 0.08806 0.18716 -0.00080 -0.35704 -0.02072 14 3PY 0.18936 -0.08869 -0.00102 -0.45386 -0.04178 15 3PZ -0.00005 -0.04416 0.00006 0.02835 0.04865 16 4 H 1S 0.05599 -0.01676 0.00000 0.00000 0.71145 17 2S -0.02500 0.00748 0.00000 0.00000 -0.06455 18 3PX 0.00514 0.02808 0.58054 -0.00132 -0.05758 19 3PY -0.01450 0.00012 -0.08268 0.00019 -0.39037 20 3PZ 0.08010 -0.02357 0.00798 -0.00002 0.05391 21 5 H 1S -0.01348 0.05687 -0.00001 0.00000 -0.35233 22 2S 0.00602 -0.02539 0.00000 0.00000 0.03196 23 3PX 0.02086 -0.01125 -0.36217 0.00082 0.03544 24 3PY 0.01786 0.02220 -0.46036 0.00104 -0.27382 25 3PZ -0.02014 0.07885 0.02875 -0.00006 0.00411 26 6 H 1S -0.04252 -0.04011 0.00000 0.00000 -0.35912 27 2S 0.01897 0.01791 0.00000 0.00000 0.03258 28 3PX -0.02028 -0.00446 -0.21836 0.00050 -0.11453 29 3PY 0.00898 -0.02802 0.54304 -0.00123 -0.25332 30 3PZ -0.06075 -0.05485 -0.03673 0.00008 0.00183 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00001 0.00000 0.00000 33 2PX -0.05438 -0.11769 0.00000 0.00000 -0.00506 34 2PY -0.11745 0.05423 0.00000 0.00000 -0.03395 35 2PZ 0.00750 -0.00409 0.00000 0.00000 0.00222 36 3S -0.00001 -0.00001 -0.00002 0.00000 -0.00001 37 3PX -0.16627 -0.35983 0.00000 0.00000 -0.04183 38 3PY -0.35910 0.16581 0.00000 0.00000 -0.28080 39 3PZ 0.02294 -0.01249 0.00000 0.00000 0.01832 40 4XX 0.64290 -0.00159 0.00000 0.00000 0.07062 41 4YY -0.68062 0.02398 0.00000 0.00000 -0.05279 42 4ZZ 0.03772 -0.02240 0.00000 0.00000 -0.01782 43 4XY -0.00434 0.71438 0.00000 0.00000 -0.02245 44 4XZ -0.16669 -0.41542 0.00000 0.00000 0.02504 45 4YZ -0.31584 0.17103 0.00000 0.00000 0.15970 46 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 48 2PX -0.00745 -0.01611 0.00000 0.00000 -0.03563 49 2PY -0.01608 0.00743 0.00000 0.00000 -0.23921 50 2PZ 0.00103 -0.00056 0.00000 0.00000 0.01561 51 3S 0.00001 0.00002 0.00000 -0.00001 0.00002 52 3PX 0.05316 0.11504 -0.00001 0.00000 0.12698 53 3PY 0.11480 -0.05301 0.00001 0.00000 0.85248 54 3PZ -0.00733 0.00400 0.00000 0.00000 -0.05561 55 4XX 0.02516 -0.00008 0.00000 0.00000 0.51484 56 4YY -0.02635 0.00080 0.00000 0.00000 -0.55531 57 4ZZ 0.00119 -0.00072 0.00000 0.00000 0.04047 58 4XY -0.00010 0.02815 -0.00001 0.00000 -0.17143 59 4XZ -0.00533 -0.01365 0.00000 0.00000 -0.04251 60 4YZ -0.00977 0.00551 0.00000 0.00000 -0.33711 41 42 43 44 45 V V V V V Eigenvalues -- 2.18126 2.27048 2.27048 2.29432 2.44337 1 1 H 1S -0.00016 -0.01045 0.09081 0.07012 -0.03216 2 2S -0.00067 0.03357 -0.29164 -0.32828 0.11539 3 3PX -0.05465 -0.11508 -0.03101 0.00418 0.42636 4 3PY 0.00794 0.02499 -0.07027 0.04457 -0.06024 5 3PZ -0.00025 -0.06228 0.52675 0.15796 -0.15233 6 2 H 1S -0.02525 -0.07342 -0.05446 0.07013 0.08974 7 2S -0.10452 0.23577 0.17489 -0.32830 -0.32191 8 3PX -0.02945 -0.10544 -0.02302 -0.03265 0.05311 9 3PY 0.02357 0.00559 -0.13312 -0.00225 -0.02845 10 3PZ 0.07849 -0.42304 -0.30453 0.16091 0.44302 11 3 H 1S 0.02542 0.08387 -0.03635 0.07012 -0.05756 12 2S 0.10519 -0.26936 0.11674 -0.32828 0.20650 13 3PX -0.03251 -0.10962 -0.03263 0.02638 0.23521 14 3PY -0.01426 0.05579 -0.12604 -0.01065 0.24807 15 3PZ -0.07989 0.47820 -0.20088 0.16169 -0.29829 16 4 H 1S -0.00392 0.00751 -0.06524 -0.07928 0.01463 17 2S 0.00036 -0.02809 0.24394 -0.14073 0.08190 18 3PX -0.21989 -0.26293 -0.06210 0.00318 -0.36453 19 3PY 0.03351 0.05724 -0.16310 0.04934 0.05440 20 3PZ -0.00332 -0.06704 0.55027 0.28047 0.10770 21 5 H 1S 0.61809 -0.06025 0.02611 -0.07929 0.02620 22 2S -0.05608 0.22529 -0.09765 -0.14073 0.14651 23 3PX -0.33958 -0.21793 -0.08797 0.02325 -0.19526 24 3PY 0.12774 0.06494 -0.26004 -0.00055 -0.21991 25 3PZ 0.01481 0.49331 -0.19933 0.28384 0.21558 26 6 H 1S -0.61418 0.05273 0.03912 -0.07929 -0.04085 27 2S 0.05573 -0.19722 -0.14629 -0.14072 -0.22839 28 3PX -0.35997 -0.21234 -0.03185 -0.03010 -0.03467 29 3PY -0.02514 0.05914 -0.26861 0.00704 0.03294 30 3PZ -0.02446 -0.44122 -0.30614 0.28313 -0.31714 31 7 B 1S 0.00000 0.00000 0.00000 -0.09089 0.00000 32 2S 0.00000 0.00001 0.00001 0.24943 0.00003 33 2PX -0.03402 -0.08511 -0.02234 0.00281 -0.13737 34 2PY 0.00503 0.02226 -0.08494 -0.04248 -0.03064 35 2PZ -0.00048 -0.00185 0.00549 -0.64480 0.00143 36 3S 0.00000 0.00005 0.00002 2.00890 -0.00003 37 3PX -0.28140 0.28732 0.07541 0.00347 -0.43278 38 3PY 0.04166 -0.07517 0.28672 -0.05265 -0.09651 39 3PZ -0.00397 0.00618 -0.01857 -0.79900 0.00452 40 4XX 0.01907 0.00100 -0.00036 -0.42760 -0.08789 41 4YY -0.02274 0.00454 -0.01630 -0.42285 0.09531 42 4ZZ 0.00367 -0.00554 0.01666 0.67178 -0.00743 43 4XY 0.09192 -0.01071 -0.00180 -0.00036 -0.10064 44 4XZ 0.15015 -0.14867 -0.03909 -0.00553 0.44957 45 4YZ -0.02098 0.03869 -0.14784 0.08365 0.09119 46 8 N 1S 0.00000 0.00000 0.00000 0.06439 0.00000 47 2S 0.00000 0.00001 0.00000 0.27948 -0.00001 48 2PX -0.23972 -0.04655 -0.01222 -0.00040 0.04646 49 2PY 0.03549 0.01218 -0.04645 0.00614 0.01036 50 2PZ -0.00338 -0.00100 0.00301 0.09322 -0.00048 51 3S 0.00000 -0.00004 -0.00001 -1.52921 0.00004 52 3PX 0.85427 0.31136 0.08171 0.00694 0.56237 53 3PY -0.12646 -0.08144 0.31070 -0.10503 0.12542 54 3PZ 0.01206 0.00668 -0.02014 -1.59415 -0.00581 55 4XX 0.15000 -0.01677 -0.08420 0.43245 -0.07392 56 4YY -0.13983 0.00438 0.12068 0.42736 0.07950 57 4ZZ -0.01016 0.01240 -0.03648 -0.74097 -0.00561 58 4XY 0.56763 -0.07421 0.02071 0.00039 -0.08769 59 4XZ -0.41606 0.33526 0.08494 0.00590 0.33848 60 4YZ 0.06928 -0.08710 0.32069 -0.08928 0.06785 46 47 48 49 50 V V V V V Eigenvalues -- 2.44337 2.44766 2.69187 2.69187 2.72492 1 1 H 1S -0.08503 -0.06263 -0.02306 -0.07327 0.02202 2 2S 0.30508 0.03235 0.11434 0.36324 -0.03564 3 3PX -0.15466 -0.02973 0.66332 -0.24437 0.00482 4 3PY 0.02323 -0.15292 -0.15747 -0.16541 0.04130 5 3PZ -0.42023 0.58101 0.11296 0.32656 0.07609 6 2 H 1S 0.01467 -0.06260 0.07499 0.01666 0.02202 7 2S -0.05261 0.03225 -0.37174 -0.08260 -0.03563 8 3PX -0.16420 0.17637 -0.14901 -0.30520 -0.03428 9 3PY 0.42516 0.10919 -0.24788 0.62149 -0.00843 10 3PZ 0.04326 0.56478 -0.30845 -0.11431 0.07921 11 3 H 1S 0.07038 -0.06261 -0.05192 0.05661 0.02202 12 2S -0.25248 0.03228 0.25740 -0.28064 -0.03564 13 3PX 0.15932 -0.15401 0.20155 0.43190 0.02842 14 3PY 0.26468 0.15625 0.52297 0.25819 -0.01737 15 3PZ 0.32905 0.56019 0.19087 -0.25982 0.08006 16 4 H 1S 0.03871 0.05071 0.00046 0.00146 0.00283 17 2S 0.21646 -0.04811 -0.07428 -0.23601 0.18849 18 3PX 0.13436 -0.00322 0.20600 -0.08281 0.04104 19 3PY -0.01258 -0.02112 -0.07000 -0.11740 0.23006 20 3PZ 0.29976 0.01318 -0.03660 -0.12639 -0.60221 21 5 H 1S -0.03204 0.05070 0.00104 -0.00113 0.00283 22 2S -0.17914 -0.04815 -0.16725 0.18234 0.18848 23 3PX -0.14407 -0.01753 0.03556 0.16554 0.21639 24 3PY -0.21772 0.01437 0.17533 0.06852 -0.20602 25 3PZ -0.23321 0.01072 -0.10620 0.09954 -0.57272 26 6 H 1S -0.00668 0.05070 -0.00149 -0.00033 0.00283 27 2S -0.03730 -0.04818 0.24154 0.05367 0.18847 28 3PX 0.14240 0.02054 -0.09609 -0.10665 -0.24978 29 3PY -0.36283 0.00897 -0.08142 0.19401 -0.13962 30 3PZ -0.02689 0.01120 0.14182 0.01717 -0.57913 31 7 B 1S 0.00000 -0.00144 0.00000 0.00000 0.01071 32 2S 0.00004 -0.23610 -0.00001 0.00000 -0.23100 33 2PX 0.03067 0.00027 -0.09955 0.01637 -0.00001 34 2PY -0.13707 -0.00426 -0.01636 -0.09934 0.00025 35 2PZ 0.00917 -0.06432 0.00064 0.00661 0.00378 36 3S -0.00004 0.31660 0.00001 0.00000 -0.18567 37 3PX 0.09660 0.00181 -0.37043 0.06089 -0.00030 38 3PY -0.43182 -0.02798 -0.06087 -0.36962 0.00470 39 3PZ 0.02893 -0.42353 0.00239 0.02462 0.07127 40 4XX -0.11148 0.20750 -0.21220 -0.32302 0.07648 41 4YY 0.16199 0.20499 0.20627 0.27222 0.07707 42 4ZZ -0.05053 -0.38531 0.00593 0.05080 0.21642 43 4XY 0.08895 0.00020 -0.39969 0.25467 -0.00004 44 4XZ -0.10539 0.00303 -0.40693 0.05263 -0.00069 45 4YZ 0.43047 -0.04503 -0.08844 -0.45084 0.01065 46 8 N 1S 0.00000 0.01409 0.00000 0.00000 0.02851 47 2S -0.00001 0.05311 0.00000 0.00000 -0.05438 48 2PX -0.01037 -0.00015 -0.11756 0.01932 0.00007 49 2PY 0.04636 0.00232 -0.01931 -0.11730 -0.00096 50 2PZ -0.00310 0.03513 0.00076 0.00781 -0.01461 51 3S 0.00005 -0.35780 -0.00002 0.00000 -0.37313 52 3PX -0.12553 0.00037 -0.21561 0.03544 -0.00300 53 3PY 0.56113 -0.00476 -0.03542 -0.21513 0.04546 54 3PZ -0.03751 -0.07364 0.00140 0.01433 0.68984 55 4XX -0.09421 -0.05651 0.07312 0.10881 0.38605 56 4YY 0.13217 -0.05508 -0.07325 -0.11378 0.38174 57 4ZZ -0.03799 0.26380 0.00013 0.00497 -0.61381 58 4XY 0.07594 -0.00011 0.12241 -0.08308 0.00033 59 4XZ -0.07983 -0.00158 -0.05481 0.01376 0.00504 60 4YZ 0.32261 0.02442 -0.00163 -0.03872 -0.07607 51 52 53 54 55 V V V V V Eigenvalues -- 2.90672 2.90672 3.04093 3.16375 3.21927 1 1 H 1S 0.00925 0.02683 -0.21753 0.07974 -0.41454 2 2S -0.00016 -0.00049 -0.37699 0.11770 -0.35053 3 3PX -0.07826 0.01322 0.09232 -0.03204 0.14834 4 3PY -0.02507 -0.10689 0.66357 -0.22752 0.73372 5 3PZ -0.06158 -0.17532 0.15777 -0.02560 0.09549 6 2 H 1S -0.02786 -0.00540 -0.21753 0.07974 0.49069 7 2S 0.00051 0.00011 -0.37699 0.11770 0.41492 8 3PX -0.09550 0.01148 -0.61190 0.21145 0.80330 9 3PY -0.00930 -0.07640 -0.23162 0.08200 0.33915 10 3PZ 0.18962 0.04184 0.21368 -0.04493 -0.18832 11 3 H 1S 0.01861 -0.02143 -0.21752 0.07973 -0.07615 12 2S -0.00035 0.00039 -0.37699 0.11769 -0.06439 13 3PX -0.08673 0.02539 0.51696 -0.17886 0.15085 14 3PY -0.01569 -0.07663 -0.39236 0.13756 -0.02589 15 3PZ -0.12588 0.15083 0.22920 -0.05029 0.02866 16 4 H 1S 0.00478 0.01386 -0.11198 -0.38375 -0.36986 17 2S -0.03378 -0.09796 -0.11817 -0.47540 -0.24735 18 3PX 0.69210 -0.24929 -0.02976 -0.08809 0.01562 19 3PY -0.10834 0.00717 -0.21445 -0.63794 -0.45456 20 3PZ 0.15273 0.41201 -0.05695 -0.20119 -0.08064 21 5 H 1S 0.00961 -0.01106 -0.11198 -0.38376 -0.06795 22 2S -0.06795 0.07823 -0.11817 -0.47540 -0.04544 23 3PX 0.31531 0.33676 -0.16673 -0.49419 0.01365 24 3PY 0.48258 0.33389 0.12617 0.37196 0.14699 25 3PZ 0.25645 -0.35079 -0.07999 -0.26950 -0.02996 26 6 H 1S -0.01439 -0.00279 -0.11198 -0.38375 0.43782 27 2S 0.10172 0.01973 -0.11817 -0.47539 0.29280 28 3PX 0.00177 -0.28149 0.19741 0.58544 -0.50317 29 3PY -0.18035 0.66589 0.07431 0.21819 -0.14242 30 3PZ -0.41756 -0.12841 -0.07498 -0.25466 0.13819 31 7 B 1S 0.00000 0.00000 -0.10222 0.02794 0.00000 32 2S 0.00000 0.00000 0.85781 -0.44549 0.00001 33 2PX -0.15154 0.02914 -0.00145 0.00110 0.59268 34 2PY -0.02913 -0.15120 0.02189 -0.01642 0.56283 35 2PZ 0.00126 0.01009 0.33228 -0.24929 -0.03450 36 3S 0.00001 0.00000 0.57577 0.08882 0.00000 37 3PX 0.11625 -0.02234 -0.00065 0.00100 0.23148 38 3PY 0.02233 0.11599 0.00982 -0.01512 0.21981 39 3PZ -0.00097 -0.00774 0.14906 -0.22954 -0.01347 40 4XX 0.04646 0.06743 0.21242 -0.09667 -0.63202 41 4YY -0.04408 -0.05002 0.20887 -0.09418 0.65903 42 4ZZ -0.00238 -0.01740 -0.60832 0.47894 -0.02703 43 4XY 0.08713 -0.05733 0.00027 -0.00020 -0.27530 44 4XZ 0.14379 -0.02458 0.00413 -0.00289 0.31257 45 4YZ 0.03241 0.15252 -0.06244 0.04380 0.23128 46 8 N 1S 0.00000 0.00000 -0.08195 -0.18221 0.00000 47 2S 0.00000 0.00000 0.29082 0.76805 -0.00001 48 2PX 0.07827 -0.01505 0.00024 0.00162 -0.29367 49 2PY 0.01504 0.07809 -0.00356 -0.02449 -0.27885 50 2PZ -0.00065 -0.00521 -0.05403 -0.37167 0.01710 51 3S 0.00000 -0.00001 0.68638 1.61366 -0.00002 52 3PX -0.32147 0.06181 0.00006 0.00283 -0.38439 53 3PY -0.06177 -0.32076 -0.00085 -0.04276 -0.36499 54 3PZ 0.00266 0.02140 -0.01291 -0.64897 0.02238 55 4XX 0.36351 0.52027 -0.13519 -0.01391 -0.27349 56 4YY -0.35350 -0.45303 -0.13508 -0.01771 0.30448 57 4ZZ -0.01000 -0.06723 -0.10856 -0.89680 -0.03099 58 4XY 0.63541 -0.43321 -0.00001 0.00029 -0.10662 59 4XZ 0.52783 -0.07801 -0.00013 0.00445 0.32670 60 4YZ 0.13877 0.59918 0.00203 -0.06718 0.28122 56 57 58 59 60 V V V V V Eigenvalues -- 3.21927 3.40208 3.40208 3.63682 4.11342 1 1 H 1S 0.32726 -0.30257 -0.02942 0.27333 0.01550 2 2S 0.27673 -0.25158 -0.02446 -0.30028 0.28304 3 3PX -0.02607 0.05972 0.10646 -0.03506 0.00189 4 3PY -0.59219 0.50611 0.03487 -0.25052 0.01393 5 3PZ -0.07412 0.17883 0.01877 -0.04497 0.00695 6 2 H 1S 0.19537 0.12581 0.27674 0.27333 0.01549 7 2S 0.16520 0.10460 0.23010 -0.30028 0.28304 8 3PX 0.34878 0.15782 0.43820 0.23185 -0.01264 9 3PY 0.06310 0.15635 0.11749 0.08876 -0.00454 10 3PZ -0.07012 -0.09773 -0.19965 -0.06616 0.00811 11 3 H 1S -0.52264 0.17676 -0.24733 0.27333 0.01550 12 2S -0.44193 0.14698 -0.20564 -0.30028 0.28304 13 3PX 0.72622 -0.17692 0.35503 -0.19600 0.01065 14 3PY -0.57073 0.23532 -0.19263 0.14969 -0.00785 15 3PZ 0.22129 -0.14007 0.18746 -0.07204 0.00843 16 4 H 1S 0.29201 0.94692 0.09203 0.08018 0.41623 17 2S 0.19529 0.59490 0.05782 -0.11591 -0.23898 18 3PX 0.14734 0.13802 -0.01829 0.01277 0.07350 19 3PY 0.33614 0.97919 0.09968 0.08422 0.52885 20 3PZ 0.06587 0.33154 0.03179 -0.05621 0.13254 21 5 H 1S -0.46631 -0.55316 0.77405 0.08018 0.41624 22 2S -0.31186 -0.34752 0.48629 -0.11591 -0.23897 23 3PX -0.44858 -0.45858 0.60784 0.06992 0.41162 24 3PY 0.31950 0.31190 -0.47949 -0.05792 -0.31200 25 3PZ -0.16253 -0.25356 0.35750 -0.04660 0.18942 26 6 H 1S 0.17431 -0.39376 -0.86608 0.08018 0.41624 27 2S 0.11657 -0.24738 -0.54411 -0.11591 -0.23897 28 3PX -0.14959 0.38411 0.81616 -0.08203 -0.48730 29 3PY -0.18288 0.11161 0.31680 -0.03628 -0.18397 30 3PZ 0.06356 -0.17012 -0.37901 -0.04869 0.17706 31 7 B 1S 0.00000 0.00000 0.00000 -0.47238 0.10002 32 2S 0.00000 0.00000 0.00000 3.87366 -0.62746 33 2PX 0.56387 0.01890 0.41870 0.00001 -0.00052 34 2PY -0.59124 0.41781 -0.01874 -0.00020 0.00778 35 2PZ 0.04142 -0.02745 0.00306 -0.00304 0.11803 36 3S 0.00000 0.00000 0.00000 1.11447 -1.69073 37 3PX 0.22022 0.00455 0.10103 -0.00019 -0.00193 38 3PY -0.23092 0.10081 -0.00451 0.00284 0.02910 39 3PZ 0.01618 -0.00662 0.00074 0.04314 0.44163 40 4XX 0.25250 -0.40944 -0.16538 -2.28469 0.39198 41 4YY -0.28762 0.42908 0.16207 -2.28364 0.39227 42 4ZZ 0.03513 -0.01964 0.00332 -2.04186 0.45980 43 4XY -0.70569 0.18853 -0.45934 -0.00008 -0.00002 44 4XZ 0.33091 -0.00597 0.21796 -0.00122 -0.00034 45 4YZ -0.27809 0.15631 -0.02277 0.01847 0.00516 46 8 N 1S 0.00000 0.00000 0.00000 -0.09114 -0.46570 47 2S 0.00000 0.00000 0.00000 0.06502 0.63518 48 2PX -0.27937 0.03220 0.71229 -0.00032 -0.00094 49 2PY 0.29296 0.71077 -0.03192 0.00481 0.01413 50 2PZ -0.02052 -0.04669 0.00521 0.07303 0.21456 51 3S -0.00001 0.00001 0.00000 0.56227 3.47891 52 3PX -0.36567 0.04292 0.94942 -0.00064 -0.00270 53 3PY 0.38346 0.94739 -0.04255 0.00979 0.04085 54 3PZ -0.02686 -0.06224 0.00694 0.14863 0.62001 55 4XX 0.10729 0.75138 0.30619 -0.36813 -1.89602 56 4YY -0.14567 -0.82817 -0.29556 -0.36692 -1.89393 57 4ZZ 0.03838 0.07678 -0.01063 -0.08732 -1.41292 58 4XY -0.29087 -0.34546 0.81911 -0.00009 -0.00016 59 4XZ 0.32512 -0.00538 -0.75871 -0.00141 -0.00243 60 4YZ -0.31046 -0.64326 0.05771 0.02136 0.03676 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.20656 2 2S 0.22933 0.25779 3 3PX -0.00086 -0.00090 0.00006 4 3PY -0.00632 -0.00662 0.00003 0.00025 5 3PZ -0.00273 -0.00301 0.00001 0.00008 0.00006 6 2 H 1S -0.01645 -0.03128 -0.00279 -0.00116 0.00100 7 2S -0.03128 -0.04682 -0.00315 -0.00058 0.00134 8 3PX 0.00052 -0.00010 -0.00006 -0.00011 0.00002 9 3PY 0.00305 0.00329 -0.00006 -0.00010 -0.00004 10 3PZ 0.00074 0.00110 0.00005 0.00001 0.00000 11 3 H 1S -0.01645 -0.03128 0.00233 -0.00189 0.00107 12 2S -0.03128 -0.04682 0.00283 -0.00143 0.00142 13 3PX 0.00033 0.00099 -0.00001 0.00009 -0.00003 14 3PY 0.00308 0.00314 0.00003 -0.00014 -0.00003 15 3PZ 0.00073 0.00112 -0.00005 0.00003 0.00000 16 4 H 1S 0.02517 0.03576 -0.00006 -0.00040 -0.00009 17 2S 0.04203 0.05150 -0.00013 -0.00093 -0.00019 18 3PX 0.00002 0.00009 0.00000 0.00000 0.00000 19 3PY -0.00008 0.00034 0.00000 0.00000 0.00001 20 3PZ -0.00250 -0.00331 0.00000 0.00001 -0.00004 21 5 H 1S -0.01225 -0.01154 0.00024 0.00035 0.00036 22 2S -0.00543 -0.00601 0.00041 0.00001 0.00051 23 3PX -0.00043 -0.00029 0.00000 0.00001 0.00001 24 3PY -0.00017 -0.00051 0.00000 0.00000 -0.00001 25 3PZ -0.00025 -0.00071 -0.00004 -0.00003 -0.00008 26 6 H 1S -0.01225 -0.01154 -0.00014 0.00040 0.00035 27 2S -0.00543 -0.00601 -0.00040 0.00013 0.00050 28 3PX 0.00037 0.00015 0.00000 -0.00001 -0.00001 29 3PY -0.00028 -0.00057 0.00000 0.00000 -0.00001 30 3PZ -0.00024 -0.00071 0.00003 -0.00004 -0.00008 31 7 B 1S -0.06007 -0.04276 0.00042 0.00298 0.00048 32 2S 0.09408 0.08608 -0.00079 -0.00566 -0.00092 33 2PX 0.02888 0.03372 0.00398 -0.00120 -0.00044 34 2PY 0.20624 0.24084 -0.00117 -0.00439 -0.00338 35 2PZ 0.03559 0.04133 -0.00014 -0.00126 0.00114 36 3S 0.06893 0.06380 -0.00054 -0.00385 -0.00043 37 3PX 0.01204 0.01408 0.00163 -0.00050 -0.00018 38 3PY 0.08509 0.09953 -0.00048 -0.00181 -0.00141 39 3PZ 0.00580 0.00643 -0.00002 -0.00031 0.00025 40 4XX -0.00680 -0.00828 -0.00005 0.00010 0.00024 41 4YY 0.01542 0.01771 0.00001 -0.00040 -0.00013 42 4ZZ -0.00664 -0.00788 0.00003 0.00019 -0.00013 43 4XY 0.00371 0.00434 -0.00026 -0.00004 -0.00007 44 4XZ 0.00017 0.00021 0.00007 -0.00001 0.00000 45 4YZ 0.00127 0.00156 -0.00001 -0.00002 -0.00005 46 8 N 1S 0.00816 0.00975 0.00001 0.00014 0.00052 47 2S -0.02125 -0.02469 -0.00001 -0.00015 -0.00101 48 2PX -0.00259 -0.00353 0.00013 0.00004 0.00003 49 2PY -0.02064 -0.02975 0.00003 0.00029 -0.00007 50 2PZ -0.02565 -0.05126 -0.00013 -0.00119 -0.00263 51 3S -0.04546 -0.05224 0.00012 0.00070 -0.00139 52 3PX -0.00025 -0.00055 0.00020 -0.00002 0.00000 53 3PY -0.00382 -0.00747 -0.00003 0.00000 -0.00018 54 3PZ -0.02101 -0.03758 -0.00006 -0.00060 -0.00171 55 4XX -0.00294 -0.00339 0.00000 0.00010 0.00005 56 4YY 0.00278 0.00351 0.00001 -0.00002 -0.00003 57 4ZZ 0.00248 0.00236 -0.00002 -0.00013 0.00003 58 4XY 0.00085 0.00103 -0.00003 -0.00001 -0.00001 59 4XZ 0.00102 0.00122 0.00013 -0.00004 -0.00001 60 4YZ 0.00781 0.00924 -0.00004 -0.00017 -0.00012 6 7 8 9 10 6 2 H 1S 0.20656 7 2S 0.22933 0.25780 8 3PX 0.00576 0.00602 0.00022 9 3PY 0.00210 0.00218 0.00006 0.00008 10 3PZ -0.00326 -0.00356 -0.00009 -0.00004 0.00007 11 3 H 1S -0.01645 -0.03128 0.00245 -0.00174 0.00106 12 2S -0.03128 -0.04682 0.00214 -0.00230 0.00148 13 3PX -0.00286 -0.00274 -0.00016 0.00000 0.00004 14 3PY -0.00098 -0.00160 0.00005 0.00002 0.00003 15 3PZ 0.00099 0.00141 -0.00003 0.00004 -0.00001 16 4 H 1S -0.01225 -0.01154 -0.00040 0.00007 0.00037 17 2S -0.00543 -0.00601 -0.00019 0.00040 0.00048 18 3PX 0.00035 0.00055 0.00001 0.00000 0.00000 19 3PY -0.00031 -0.00007 0.00000 -0.00001 0.00000 20 3PZ -0.00024 -0.00074 0.00004 -0.00002 -0.00008 21 5 H 1S -0.01225 -0.01154 -0.00026 -0.00028 0.00040 22 2S -0.00543 -0.00601 0.00012 -0.00036 0.00053 23 3PX 0.00005 0.00038 0.00000 0.00000 0.00001 24 3PY 0.00043 0.00034 0.00001 0.00000 -0.00001 25 3PZ -0.00029 -0.00077 0.00002 0.00003 -0.00009 26 6 H 1S 0.02517 0.03576 0.00037 0.00014 -0.00012 27 2S 0.04203 0.05149 0.00086 0.00033 -0.00027 28 3PX -0.00007 -0.00051 0.00000 0.00000 -0.00001 29 3PY -0.00020 -0.00042 0.00000 0.00000 -0.00001 30 3PZ -0.00249 -0.00326 -0.00001 -0.00001 -0.00004 31 7 B 1S -0.06007 -0.04276 -0.00276 -0.00106 0.00074 32 2S 0.09408 0.08608 0.00524 0.00201 -0.00140 33 2PX -0.19095 -0.22300 -0.00309 -0.00266 0.00366 34 2PY -0.07320 -0.08551 -0.00280 0.00311 0.00124 35 2PZ 0.05304 0.06171 0.00167 0.00044 0.00072 36 3S 0.06892 0.06380 0.00358 0.00139 -0.00076 37 3PX -0.07929 -0.09277 -0.00128 -0.00110 0.00151 38 3PY -0.03101 -0.03630 -0.00117 0.00127 0.00050 39 3PZ 0.01305 0.01492 0.00048 0.00008 0.00009 40 4XX 0.01249 0.01427 0.00036 -0.00003 -0.00010 41 4YY -0.00421 -0.00526 -0.00008 0.00016 0.00019 42 4ZZ -0.00629 -0.00747 -0.00018 -0.00009 -0.00012 43 4XY 0.00895 0.01046 0.00010 0.00023 -0.00018 44 4XZ -0.00323 -0.00384 -0.00005 -0.00005 0.00006 45 4YZ -0.00122 -0.00144 -0.00005 0.00002 -0.00001 46 8 N 1S 0.00816 0.00975 -0.00010 0.00000 0.00053 47 2S -0.02125 -0.02469 0.00008 -0.00004 -0.00102 48 2PX 0.01785 0.02490 0.00033 0.00008 -0.00011 49 2PY 0.00533 0.00639 0.00015 0.00016 -0.00023 50 2PZ -0.02727 -0.05352 0.00093 0.00018 -0.00271 51 3S -0.04546 -0.05224 -0.00074 -0.00039 -0.00132 52 3PX 0.00237 0.00484 0.00006 -0.00006 0.00008 53 3PY -0.00048 -0.00062 -0.00003 0.00019 -0.00010 54 3PZ -0.02122 -0.03800 0.00046 0.00005 -0.00176 55 4XX 0.00135 0.00180 0.00000 -0.00003 -0.00001 56 4YY -0.00264 -0.00303 -0.00010 0.00001 0.00006 57 4ZZ 0.00361 0.00371 0.00015 0.00004 0.00000 58 4XY 0.00153 0.00187 0.00002 0.00004 -0.00003 59 4XZ -0.00740 -0.00881 -0.00012 -0.00010 0.00013 60 4YZ -0.00246 -0.00298 -0.00008 0.00010 0.00004 11 12 13 14 15 11 3 H 1S 0.20656 12 2S 0.22933 0.25780 13 3PX -0.00486 -0.00507 0.00017 14 3PY 0.00361 0.00376 -0.00008 0.00012 15 3PZ -0.00340 -0.00372 0.00008 -0.00006 0.00008 16 4 H 1S -0.01225 -0.01154 0.00039 -0.00004 0.00038 17 2S -0.00543 -0.00601 0.00028 0.00033 0.00049 18 3PX -0.00042 -0.00052 0.00001 0.00000 0.00000 19 3PY -0.00020 0.00008 0.00000 -0.00001 0.00000 20 3PZ -0.00025 -0.00075 -0.00004 -0.00001 -0.00009 21 5 H 1S 0.02517 0.03576 -0.00031 0.00024 -0.00013 22 2S 0.04203 0.05150 -0.00073 0.00055 -0.00029 23 3PX 0.00008 0.00046 0.00000 0.00000 0.00001 24 3PY -0.00022 -0.00056 0.00000 0.00000 -0.00001 25 3PZ -0.00249 -0.00325 0.00001 -0.00001 -0.00004 26 6 H 1S -0.01225 -0.01154 0.00016 -0.00034 0.00040 27 2S -0.00543 -0.00601 -0.00023 -0.00031 0.00053 28 3PX 0.00008 -0.00025 -0.00001 0.00000 -0.00001 29 3PY 0.00043 0.00043 -0.00001 0.00001 -0.00001 30 3PZ -0.00029 -0.00078 0.00000 0.00004 -0.00009 31 7 B 1S -0.06007 -0.04276 0.00234 -0.00179 0.00081 32 2S 0.09408 0.08608 -0.00443 0.00339 -0.00153 33 2PX 0.16144 0.18853 -0.00102 0.00386 -0.00323 34 2PY -0.12338 -0.14410 0.00397 0.00117 0.00231 35 2PZ 0.05788 0.06737 -0.00154 0.00099 0.00058 36 3S 0.06893 0.06380 -0.00303 0.00233 -0.00085 37 3PX 0.06711 0.07852 -0.00043 0.00159 -0.00133 38 3PY -0.05185 -0.06069 0.00165 0.00046 0.00094 39 3PZ 0.01506 0.01727 -0.00046 0.00026 0.00004 40 4XX 0.00689 0.00773 -0.00030 -0.00005 0.00000 41 4YY 0.00123 0.00110 0.00007 0.00024 0.00009 42 4ZZ -0.00614 -0.00729 0.00015 -0.00013 -0.00012 43 4XY -0.01265 -0.01479 0.00017 -0.00019 0.00024 44 4XZ 0.00322 0.00381 -0.00003 0.00006 -0.00006 45 4YZ -0.00245 -0.00289 0.00006 -0.00002 0.00002 46 8 N 1S 0.00816 0.00975 0.00008 -0.00003 0.00053 47 2S -0.02125 -0.02469 -0.00006 -0.00002 -0.00102 48 2PX -0.01491 -0.02068 0.00027 -0.00011 0.00012 49 2PY 0.01000 0.01289 -0.00017 0.00024 -0.00027 50 2PZ -0.02772 -0.05414 -0.00076 0.00042 -0.00273 51 3S -0.04546 -0.05224 0.00064 -0.00058 -0.00130 52 3PX -0.00184 -0.00379 0.00010 0.00008 -0.00005 53 3PY 0.00011 0.00060 0.00006 0.00016 -0.00008 54 3PZ -0.02128 -0.03812 -0.00038 0.00017 -0.00177 55 4XX 0.00003 0.00021 0.00001 -0.00005 0.00002 56 4YY -0.00165 -0.00182 0.00009 0.00000 0.00004 57 4ZZ 0.00394 0.00410 -0.00013 0.00009 -0.00001 58 4XY -0.00238 -0.00290 0.00003 -0.00003 0.00004 59 4XZ 0.00632 0.00753 -0.00005 0.00014 -0.00012 60 4YZ -0.00447 -0.00538 0.00013 0.00004 0.00008 16 17 18 19 20 16 4 H 1S 0.20934 17 2S 0.10668 0.06748 18 3PX 0.00161 0.00060 0.00032 19 3PY 0.01147 0.00420 0.00009 0.00096 20 3PZ 0.00211 -0.00020 0.00002 0.00012 0.00047 21 5 H 1S -0.02912 -0.03427 -0.00541 0.00419 -0.00239 22 2S -0.03427 -0.01879 -0.00347 0.00002 -0.00251 23 3PX -0.00091 -0.00238 0.00000 0.00041 -0.00013 24 3PY -0.00700 -0.00269 0.00015 -0.00061 -0.00003 25 3PZ -0.00163 -0.00232 -0.00014 0.00006 0.00034 26 6 H 1S -0.02912 -0.03427 0.00643 0.00250 -0.00222 27 2S -0.03427 -0.01879 0.00340 -0.00096 -0.00241 28 3PX -0.00104 0.00159 -0.00021 -0.00053 0.00010 29 3PY -0.00698 -0.00326 -0.00027 -0.00041 -0.00006 30 3PZ -0.00163 -0.00227 0.00014 0.00001 0.00035 31 7 B 1S 0.00607 0.00087 0.00010 0.00062 -0.00060 32 2S -0.00794 0.00525 -0.00009 -0.00050 0.00115 33 2PX 0.00327 0.00517 -0.00013 -0.00001 -0.00030 34 2PY 0.02450 0.03921 0.00003 -0.00019 -0.00269 35 2PZ 0.01605 0.03015 0.00013 0.00034 -0.00620 36 3S -0.01425 0.00648 -0.00025 -0.00181 -0.00037 37 3PX 0.00305 0.00315 -0.00057 0.00013 -0.00010 38 3PY 0.02209 0.02265 0.00015 0.00036 -0.00077 39 3PZ 0.00695 0.00573 0.00011 0.00069 -0.00111 40 4XX -0.00134 -0.00031 0.00002 -0.00004 -0.00034 41 4YY 0.00370 0.00515 0.00000 0.00003 -0.00053 42 4ZZ -0.00076 -0.00456 0.00001 0.00022 0.00091 43 4XY 0.00078 0.00088 0.00005 0.00000 -0.00003 44 4XZ 0.00062 0.00040 -0.00019 0.00005 0.00000 45 4YZ 0.00444 0.00234 0.00005 0.00016 0.00017 46 8 N 1S -0.05041 0.00129 -0.00101 -0.00741 -0.00296 47 2S 0.10509 -0.00623 0.00206 0.01508 0.00638 48 2PX -0.03931 -0.02276 0.01187 -0.00305 -0.00068 49 2PY -0.28393 -0.16590 -0.00310 -0.00989 -0.00457 50 2PZ -0.08228 -0.06320 -0.00113 -0.00778 0.01420 51 3S 0.09446 -0.02110 0.00195 0.01455 0.00909 52 3PX -0.01982 -0.01133 0.00603 -0.00155 -0.00037 53 3PY -0.14397 -0.08367 -0.00158 -0.00506 -0.00226 54 3PZ -0.05011 -0.04276 -0.00066 -0.00433 0.00941 55 4XX -0.00953 -0.00459 0.00002 -0.00057 -0.00020 56 4YY 0.00637 0.00519 -0.00008 -0.00001 0.00004 57 4ZZ -0.00308 0.00002 -0.00005 -0.00032 -0.00024 58 4XY 0.00250 0.00153 0.00033 0.00004 0.00004 59 4XZ 0.00161 0.00104 -0.00053 0.00013 0.00001 60 4YZ 0.01204 0.00783 0.00013 0.00037 0.00014 21 22 23 24 25 21 5 H 1S 0.20934 22 2S 0.10668 0.06748 23 3PX 0.00897 0.00334 0.00070 24 3PY -0.00685 -0.00261 -0.00031 0.00054 25 3PZ 0.00335 0.00026 0.00014 -0.00010 0.00050 26 6 H 1S -0.02912 -0.03427 0.00647 0.00238 -0.00222 27 2S -0.03427 -0.01879 0.00191 0.00275 -0.00266 28 3PX -0.00549 -0.00099 -0.00071 0.00025 -0.00005 29 3PY 0.00409 0.00317 -0.00001 0.00011 0.00015 30 3PZ -0.00238 -0.00270 0.00006 0.00013 0.00032 31 7 B 1S 0.00607 0.00087 0.00053 -0.00045 -0.00053 32 2S -0.00794 0.00525 -0.00047 0.00043 0.00109 33 2PX 0.01851 0.02937 -0.00009 -0.00015 -0.00178 34 2PY -0.01340 -0.02097 0.00000 -0.00007 0.00101 35 2PZ 0.01861 0.03421 0.00062 -0.00088 -0.00637 36 3S -0.01425 0.00648 -0.00141 0.00107 -0.00057 37 3PX 0.01711 0.01763 0.00001 -0.00050 -0.00050 38 3PY -0.01288 -0.01336 -0.00043 -0.00023 0.00036 39 3PZ 0.00932 0.00817 0.00066 -0.00055 -0.00110 40 4XX 0.00145 0.00288 0.00005 0.00000 -0.00047 41 4YY 0.00002 0.00139 -0.00004 -0.00008 -0.00041 42 4ZZ 0.00012 -0.00399 0.00016 -0.00004 0.00094 43 4XY -0.00237 -0.00283 -0.00002 0.00003 0.00012 44 4XZ 0.00393 0.00265 0.00002 -0.00017 0.00005 45 4YZ -0.00298 -0.00234 -0.00015 -0.00007 0.00006 46 8 N 1S -0.05041 0.00129 -0.00570 0.00425 -0.00375 47 2S 0.10509 -0.00623 0.01159 -0.00862 0.00798 48 2PX -0.22036 -0.12790 -0.00108 0.01017 -0.00558 49 2PY 0.16632 0.09557 0.01001 0.00470 0.00441 50 2PZ -0.11273 -0.08088 -0.00812 0.00641 0.01257 51 3S 0.09446 -0.02110 0.01102 -0.00800 0.01062 52 3PX -0.11126 -0.06389 -0.00055 0.00516 -0.00291 53 3PY 0.08344 0.04704 0.00506 0.00242 0.00243 54 3PZ -0.06549 -0.05160 -0.00455 0.00372 0.00851 55 4XX -0.00056 0.00089 0.00000 0.00040 -0.00010 56 4YY -0.00496 -0.00182 -0.00053 -0.00005 -0.00015 57 4ZZ -0.00071 0.00154 -0.00015 0.00016 -0.00024 58 4XY -0.00775 -0.00472 -0.00016 0.00020 -0.00016 59 4XZ 0.01058 0.00680 0.00006 -0.00045 0.00019 60 4YZ -0.00767 -0.00489 -0.00043 -0.00017 -0.00011 26 27 28 29 30 26 6 H 1S 0.20934 27 2S 0.10668 0.06748 28 3PX -0.01062 -0.00394 0.00086 29 3PY -0.00406 -0.00158 0.00021 0.00039 30 3PZ 0.00308 0.00016 -0.00016 -0.00005 0.00049 31 7 B 1S 0.00607 0.00087 -0.00062 -0.00028 -0.00055 32 2S -0.00794 0.00525 0.00054 0.00029 0.00110 33 2PX -0.02200 -0.03496 -0.00008 0.00017 0.00216 34 2PY -0.00763 -0.01180 -0.00002 -0.00012 0.00045 35 2PZ 0.01806 0.03333 -0.00067 -0.00069 -0.00633 36 3S -0.01425 0.00648 0.00167 0.00064 -0.00053 37 3PX -0.02027 -0.02087 0.00024 0.00038 0.00062 38 3PY -0.00756 -0.00788 0.00028 -0.00046 0.00021 39 3PZ 0.00881 0.00764 -0.00075 -0.00034 -0.00110 40 4XX 0.00265 0.00423 -0.00005 -0.00001 -0.00052 41 4YY -0.00098 0.00018 0.00004 -0.00007 -0.00036 42 4ZZ -0.00008 -0.00413 -0.00018 0.00001 0.00093 43 4XY 0.00159 0.00196 0.00000 -0.00005 -0.00009 44 4XZ -0.00454 -0.00295 0.00010 0.00012 -0.00007 45 4YZ -0.00172 -0.00148 0.00010 -0.00015 0.00008 46 8 N 1S -0.05041 0.00129 0.00676 0.00248 -0.00358 47 2S 0.10509 -0.00623 -0.01374 -0.00501 0.00763 48 2PX 0.26098 0.15162 -0.00646 -0.00713 0.00610 49 2PY 0.09777 0.05576 -0.00693 0.00968 0.00250 50 2PZ -0.10612 -0.07704 0.00910 0.00370 0.01297 51 3S 0.09446 -0.02110 -0.01309 -0.00457 0.01029 52 3PX 0.13185 0.07585 -0.00329 -0.00362 0.00317 53 3PY 0.04882 0.02714 -0.00349 0.00494 0.00144 54 3PZ -0.06215 -0.04968 0.00510 0.00222 0.00873 55 4XX 0.00326 0.00324 0.00004 0.00025 -0.00002 56 4YY -0.00824 -0.00382 0.00057 -0.00008 -0.00021 57 4ZZ -0.00126 0.00119 0.00021 0.00013 -0.00025 58 4XY 0.00525 0.00319 -0.00007 -0.00029 0.00012 59 4XZ -0.01220 -0.00785 0.00027 0.00033 -0.00020 60 4YZ -0.00424 -0.00269 0.00030 -0.00039 -0.00004 31 32 33 34 35 31 7 B 1S 2.04323 32 2S 0.00079 0.18010 33 2PX 0.00009 -0.00017 0.28488 34 2PY -0.00143 0.00250 0.00005 0.28419 35 2PZ -0.02172 0.03794 0.00070 -0.01051 0.12534 36 3S -0.12662 0.11583 -0.00019 0.00294 0.04459 37 3PX 0.00001 -0.00005 0.11751 0.00003 0.00040 38 3PY -0.00022 0.00073 0.00003 0.11711 -0.00610 39 3PZ -0.00331 0.01112 0.00040 -0.00610 0.02500 40 4XX -0.02049 0.00302 -0.00660 -0.01376 0.00998 41 4YY -0.02047 0.00298 0.00645 0.01531 0.00801 42 4ZZ -0.01634 -0.00542 0.00014 -0.00151 -0.01728 43 4XY 0.00000 0.00000 -0.01633 0.00748 -0.00055 44 4XZ -0.00002 0.00004 0.00481 -0.00056 0.00019 45 4YZ 0.00032 -0.00064 -0.00056 0.00254 -0.00218 46 8 N 1S 0.00526 -0.00542 -0.00018 0.00277 0.04200 47 2S -0.00830 0.00518 0.00042 -0.00631 -0.09581 48 2PX 0.00022 -0.00026 -0.00694 0.00006 0.00097 49 2PY -0.00329 0.00390 0.00006 -0.00790 -0.01471 50 2PZ -0.04995 0.05922 0.00097 -0.01471 -0.23013 51 3S 0.00637 -0.01663 0.00066 -0.00996 -0.15115 52 3PX 0.00011 -0.00015 0.00653 0.00005 0.00070 53 3PY -0.00168 0.00221 0.00004 0.00584 -0.01060 54 3PZ -0.02556 0.03360 0.00070 -0.01060 -0.15437 55 4XX 0.00061 -0.00149 -0.00131 -0.00265 0.00096 56 4YY 0.00059 -0.00146 0.00122 0.00388 0.00056 57 4ZZ -0.00366 0.00419 0.00006 -0.00079 0.00523 58 4XY 0.00000 0.00000 -0.00246 0.00137 -0.00010 59 4XZ 0.00002 -0.00003 0.01021 -0.00010 0.00003 60 4YZ -0.00032 0.00043 -0.00010 0.00975 -0.00031 36 37 38 39 40 36 3S 0.08849 37 3PX -0.00004 0.04940 38 3PY 0.00064 0.00001 0.04921 39 3PZ 0.00964 0.00019 -0.00288 0.00570 40 4XX 0.00462 -0.00275 -0.00588 0.00214 0.00172 41 4YY 0.00457 0.00270 0.00630 0.00134 -0.00007 42 4ZZ -0.00571 0.00004 -0.00040 -0.00316 -0.00108 43 4XY 0.00000 -0.00680 0.00312 -0.00023 0.00000 44 4XZ 0.00005 0.00233 -0.00023 0.00005 -0.00009 45 4YZ -0.00079 -0.00023 0.00141 -0.00047 -0.00030 46 8 N 1S 0.01689 -0.00001 0.00013 0.00201 0.00326 47 2S -0.04286 0.00002 -0.00031 -0.00472 -0.00736 48 2PX -0.00007 -0.02437 0.00001 0.00011 0.00105 49 2PY 0.00107 0.00001 -0.02448 -0.00163 0.00102 50 2PZ 0.01622 0.00011 -0.00163 -0.04908 -0.01554 51 3S -0.06518 0.00007 -0.00106 -0.01612 -0.01145 52 3PX -0.00002 -0.00823 0.00001 0.00010 0.00031 53 3PY 0.00031 0.00001 -0.00834 -0.00158 -0.00016 54 3PZ 0.00474 0.00010 -0.00158 -0.03219 -0.01050 55 4XX -0.00016 -0.00078 -0.00163 -0.00006 0.00028 56 4YY -0.00015 0.00073 0.00218 -0.00030 -0.00022 57 4ZZ 0.00418 0.00004 -0.00051 0.00086 0.00048 58 4XY 0.00000 -0.00154 0.00083 -0.00006 -0.00001 59 4XZ -0.00002 0.00516 -0.00006 0.00002 -0.00027 60 4YZ 0.00033 -0.00006 0.00489 -0.00025 -0.00053 41 42 43 44 45 41 4YY 0.00175 42 4ZZ -0.00110 0.00271 43 4XY 0.00002 -0.00002 0.00114 44 4XZ 0.00010 -0.00002 -0.00031 0.00021 45 4YZ 0.00002 0.00027 0.00012 -0.00002 0.00018 46 8 N 1S 0.00321 -0.00798 0.00000 0.00006 -0.00086 47 2S -0.00725 0.01957 -0.00001 -0.00014 0.00205 48 2PX -0.00085 -0.00020 0.00182 -0.00820 0.00006 49 2PY -0.00394 0.00289 -0.00103 0.00006 -0.00760 50 2PZ -0.01503 0.03004 0.00006 -0.00027 0.00398 51 3S -0.01128 0.02706 -0.00001 -0.00019 0.00293 52 3PX -0.00019 -0.00012 0.00035 -0.00400 0.00001 53 3PY -0.00165 0.00180 -0.00026 0.00001 -0.00373 54 3PZ -0.01027 0.02046 0.00001 -0.00017 0.00261 55 4XX -0.00018 -0.00022 0.00000 -0.00010 -0.00023 56 4YY 0.00037 -0.00028 0.00004 0.00010 0.00023 57 4ZZ 0.00034 -0.00080 -0.00004 0.00001 -0.00014 58 4XY 0.00003 -0.00001 0.00022 -0.00024 0.00011 59 4XZ 0.00026 0.00001 -0.00065 0.00053 -0.00003 60 4YZ 0.00063 -0.00009 0.00030 -0.00003 0.00040 46 47 48 49 50 46 8 N 1S 2.05992 47 2S -0.11911 0.39924 48 2PX 0.00010 -0.00025 0.50006 49 2PY -0.00156 0.00376 -0.00003 0.50050 50 2PZ -0.02362 0.05702 -0.00045 0.00676 0.60262 51 3S -0.19355 0.43052 -0.00070 0.01051 0.15959 52 3PX 0.00010 -0.00025 0.25381 -0.00004 -0.00059 53 3PY -0.00150 0.00373 -0.00004 0.25440 0.00895 54 3PZ -0.02279 0.05664 -0.00059 0.00895 0.38964 55 4XX -0.01283 -0.00810 0.00557 0.01192 -0.00048 56 4YY -0.01283 -0.00811 -0.00538 -0.01428 0.00117 57 4ZZ -0.01262 -0.00967 -0.00017 0.00208 -0.00488 58 4XY 0.00000 0.00000 0.01232 -0.00612 0.00046 59 4XZ 0.00000 0.00001 -0.02238 0.00046 -0.00010 60 4YZ 0.00002 -0.00012 0.00046 -0.02047 0.00097 51 52 53 54 55 51 3S 0.48870 52 3PX -0.00055 0.12918 53 3PY 0.00824 -0.00004 0.12972 54 3PZ 0.12509 -0.00054 0.00817 0.25312 55 4XX -0.00772 0.00279 0.00594 -0.00055 0.00067 56 4YY -0.00774 -0.00269 -0.00714 0.00027 -0.00014 57 4ZZ -0.01139 -0.00008 0.00094 -0.00372 0.00033 58 4XY 0.00000 0.00617 -0.00306 0.00023 -0.00001 59 4XZ 0.00002 -0.01101 0.00023 -0.00005 -0.00028 60 4YZ -0.00028 0.00023 -0.01006 0.00040 -0.00057 56 57 58 59 60 56 4YY 0.00082 57 4ZZ 0.00018 0.00052 58 4XY 0.00005 -0.00004 0.00040 59 4XZ 0.00027 0.00001 -0.00064 0.00135 60 4YZ 0.00070 -0.00012 0.00031 -0.00005 0.00116 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.20656 2 2S 0.15097 0.25779 3 3PX 0.00000 0.00000 0.00006 4 3PY 0.00000 0.00000 0.00000 0.00025 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 6 2 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 7 2S -0.00300 -0.01432 0.00014 0.00003 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00001 0.00018 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 12 2S -0.00300 -0.01432 0.00007 0.00009 0.00001 13 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 14 3PY 0.00002 0.00021 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 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 31 7 B 1S -0.00165 -0.00450 0.00000 -0.00010 0.00000 32 2S 0.02554 0.04453 0.00003 0.00132 0.00004 33 2PX 0.00154 0.00166 0.00053 0.00007 0.00001 34 2PY 0.07879 0.08470 0.00007 0.00125 0.00028 35 2PZ 0.00264 0.00282 0.00000 0.00010 0.00014 36 3S 0.02296 0.04356 0.00001 0.00049 0.00001 37 3PX 0.00075 0.00119 0.00026 0.00001 0.00000 38 3PY 0.03800 0.06023 0.00001 0.00004 0.00005 39 3PZ 0.00050 0.00075 0.00000 0.00001 0.00004 40 4XX -0.00068 -0.00288 0.00000 -0.00001 0.00000 41 4YY 0.00684 0.00820 0.00000 0.00014 0.00002 42 4ZZ -0.00070 -0.00276 0.00000 -0.00002 0.00000 43 4XY 0.00032 0.00012 -0.00006 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00015 0.00006 0.00000 0.00000 -0.00001 46 8 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00143 0.00000 0.00000 0.00000 48 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 49 2PY -0.00003 -0.00095 0.00000 0.00000 0.00000 50 2PZ -0.00006 -0.00241 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 0.00000 -0.00001 0.00004 52 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 53 3PY -0.00023 -0.00127 0.00000 0.00000 0.00001 54 3PZ -0.00184 -0.00943 0.00000 0.00003 0.00010 55 4XX 0.00000 -0.00017 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00023 0.00000 0.00000 0.00000 57 4ZZ 0.00001 0.00020 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 60 4YZ 0.00004 0.00038 0.00000 0.00000 0.00000 6 7 8 9 10 6 2 H 1S 0.20656 7 2S 0.15097 0.25780 8 3PX 0.00000 0.00000 0.00022 9 3PY 0.00000 0.00000 0.00000 0.00008 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 11 3 H 1S -0.00010 -0.00300 0.00001 0.00000 0.00000 12 2S -0.00300 -0.01432 0.00015 0.00002 0.00000 13 3PX 0.00002 0.00019 0.00000 0.00000 0.00000 14 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.00034 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 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 27 2S 0.00026 0.00292 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 31 7 B 1S -0.00165 -0.00450 -0.00008 -0.00001 -0.00001 32 2S 0.02554 0.04453 0.00113 0.00017 0.00009 33 2PX 0.06746 0.07251 0.00069 0.00037 0.00040 34 2PY 0.00987 0.01062 0.00039 0.00027 0.00005 35 2PZ 0.00564 0.00604 0.00018 0.00002 0.00008 36 3S 0.02295 0.04355 0.00042 0.00006 0.00003 37 3PX 0.03275 0.05191 -0.00001 0.00006 0.00007 38 3PY 0.00489 0.00776 0.00007 0.00017 0.00001 39 3PZ 0.00162 0.00251 0.00002 0.00000 0.00001 40 4XX 0.00490 0.00636 0.00009 -0.00001 0.00002 41 4YY -0.00057 -0.00190 -0.00001 -0.00001 -0.00001 42 4ZZ -0.00075 -0.00265 -0.00002 0.00000 -0.00001 43 4XY 0.00178 0.00069 0.00002 -0.00003 0.00002 44 4XZ 0.00051 0.00020 0.00001 0.00000 -0.00001 45 4YZ 0.00007 0.00003 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00143 0.00000 0.00000 0.00000 48 2PX -0.00002 -0.00068 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00005 0.00000 0.00000 0.00000 50 2PZ -0.00007 -0.00265 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 52 3PX -0.00012 -0.00070 0.00000 0.00000 0.00000 53 3PY 0.00001 0.00003 0.00000 0.00000 0.00000 54 3PZ -0.00196 -0.01004 0.00002 0.00000 0.00012 55 4XX 0.00000 0.00011 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00015 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00033 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00004 0.00032 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 11 12 13 14 15 11 3 H 1S 0.20656 12 2S 0.15097 0.25780 13 3PX 0.00000 0.00000 0.00017 14 3PY 0.00000 0.00000 0.00000 0.00012 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 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 -0.00165 -0.00450 -0.00006 -0.00004 -0.00001 32 2S 0.02554 0.04453 0.00081 0.00047 0.00011 33 2PX 0.04820 0.05182 0.00012 0.00076 0.00032 34 2PY 0.02809 0.03020 0.00078 -0.00001 0.00018 35 2PZ 0.00667 0.00715 0.00015 0.00008 0.00006 36 3S 0.02295 0.04356 0.00030 0.00018 0.00003 37 3PX 0.02343 0.03714 -0.00002 0.00013 0.00006 38 3PY 0.01380 0.02189 0.00014 0.00004 0.00003 39 3PZ 0.00203 0.00315 0.00002 0.00001 0.00001 40 4XX 0.00211 0.00323 0.00003 -0.00001 0.00000 41 4YY 0.00027 0.00043 -0.00002 0.00000 -0.00001 42 4ZZ -0.00076 -0.00260 -0.00002 -0.00001 -0.00001 43 4XY 0.00358 0.00139 0.00003 0.00001 0.00003 44 4XZ 0.00046 0.00018 0.00000 0.00001 -0.00001 45 4YZ 0.00027 0.00011 0.00001 0.00000 0.00000 46 8 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00143 0.00000 0.00000 0.00000 48 2PX -0.00002 -0.00047 0.00000 0.00000 0.00000 49 2PY -0.00001 -0.00019 0.00000 0.00000 0.00000 50 2PZ -0.00007 -0.00272 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 52 3PX -0.00008 -0.00046 0.00000 0.00000 0.00000 53 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 54 3PZ -0.00199 -0.01021 0.00001 0.00000 0.00012 55 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00010 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00037 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00003 0.00023 0.00000 0.00000 0.00000 60 4YZ 0.00001 0.00011 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 H 1S 0.20934 17 2S 0.07022 0.06748 18 3PX 0.00000 0.00000 0.00032 19 3PY 0.00000 0.00000 0.00000 0.00096 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 21 5 H 1S -0.00092 -0.00633 0.00008 0.00014 0.00001 22 2S -0.00633 -0.00861 0.00015 0.00000 0.00002 23 3PX -0.00001 -0.00010 0.00000 0.00001 0.00000 24 3PY 0.00024 0.00029 0.00000 0.00002 0.00000 25 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 26 6 H 1S -0.00092 -0.00633 0.00015 0.00007 0.00000 27 2S -0.00633 -0.00861 0.00025 -0.00009 0.00001 28 3PX 0.00002 -0.00011 0.00000 0.00001 0.00000 29 3PY 0.00020 0.00030 0.00001 0.00001 0.00000 30 3PZ 0.00000 -0.00001 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 -0.00001 -0.00004 0.00000 0.00000 0.00000 34 2PY -0.00036 -0.00290 0.00000 0.00000 0.00004 35 2PZ -0.00044 -0.00409 0.00000 -0.00001 0.00016 36 3S -0.00121 0.00179 0.00000 -0.00005 -0.00002 37 3PX -0.00004 -0.00008 -0.00002 0.00000 0.00000 38 3PY -0.00228 -0.00505 0.00000 0.00000 0.00005 39 3PZ -0.00132 -0.00234 0.00000 -0.00004 0.00009 40 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 41 4YY 0.00002 0.00045 0.00000 0.00000 0.00000 42 4ZZ -0.00001 -0.00060 0.00000 0.00000 0.00001 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 0.00014 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00001 -0.00036 -0.00005 47 2S 0.02710 -0.00263 0.00009 0.00456 0.00061 48 2PX 0.00166 0.00058 0.00164 0.00020 0.00001 49 2PY 0.08699 0.03057 0.00020 0.00323 0.00068 50 2PZ 0.00794 0.00367 0.00002 0.00116 0.00142 51 3S 0.03829 -0.01482 0.00005 0.00293 0.00058 52 3PX 0.00143 0.00080 0.00142 0.00006 0.00000 53 3PY 0.07533 0.04255 0.00006 0.00022 0.00020 54 3PZ 0.00826 0.00685 0.00001 0.00039 0.00200 55 4XX -0.00142 -0.00174 0.00000 -0.00008 -0.00001 56 4YY 0.00301 0.00231 -0.00001 -0.00001 0.00001 57 4ZZ -0.00054 0.00001 0.00000 -0.00006 0.00001 58 4XY 0.00020 0.00002 -0.00010 0.00000 0.00000 59 4XZ 0.00004 0.00001 0.00005 0.00001 0.00000 60 4YZ 0.00216 0.00029 0.00001 0.00008 -0.00003 21 22 23 24 25 21 5 H 1S 0.20934 22 2S 0.07022 0.06748 23 3PX 0.00000 0.00000 0.00070 24 3PY 0.00000 0.00000 0.00000 0.00054 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00050 26 6 H 1S -0.00092 -0.00633 0.00024 -0.00001 0.00000 27 2S -0.00633 -0.00861 0.00022 -0.00005 0.00000 28 3PX 0.00020 0.00011 0.00003 0.00000 0.00000 29 3PY 0.00002 0.00005 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 -0.00019 -0.00150 0.00000 0.00000 0.00002 34 2PY -0.00008 -0.00065 0.00000 0.00000 0.00001 35 2PZ -0.00053 -0.00489 -0.00001 -0.00001 0.00018 36 3S -0.00121 0.00179 -0.00003 -0.00001 -0.00003 37 3PX -0.00122 -0.00270 0.00000 -0.00001 0.00002 38 3PY -0.00056 -0.00125 0.00000 -0.00001 0.00001 39 3PZ -0.00186 -0.00351 -0.00003 -0.00002 0.00010 40 4XX 0.00001 0.00022 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00010 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00056 0.00000 0.00000 0.00002 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00004 0.00012 0.00000 0.00000 0.00000 45 4YZ 0.00002 0.00006 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00022 -0.00012 -0.00008 47 2S 0.02710 -0.00263 0.00271 0.00152 0.00102 48 2PX 0.05230 0.01826 0.00015 0.00218 0.00086 49 2PY 0.02971 0.01027 0.00214 -0.00007 0.00051 50 2PZ 0.01458 0.00629 0.00126 0.00075 0.00079 51 3S 0.03828 -0.01482 0.00172 0.00094 0.00090 52 3PX 0.04510 0.02517 -0.00004 0.00066 0.00027 53 3PY 0.02546 0.01395 0.00065 0.00035 0.00017 54 3PZ 0.01447 0.01108 0.00042 0.00026 0.00162 55 4XX -0.00019 0.00037 0.00000 -0.00011 -0.00002 56 4YY -0.00126 -0.00073 -0.00014 0.00000 -0.00002 57 4ZZ -0.00014 0.00060 -0.00003 -0.00002 0.00001 58 4XY 0.00200 0.00025 0.00003 0.00000 0.00003 59 4XZ 0.00197 0.00026 0.00001 0.00009 -0.00002 60 4YZ 0.00108 0.00014 0.00008 0.00000 -0.00001 26 27 28 29 30 26 6 H 1S 0.20934 27 2S 0.07022 0.06748 28 3PX 0.00000 0.00000 0.00086 29 3PY 0.00000 0.00000 0.00000 0.00039 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00049 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 -0.00027 -0.00215 0.00000 0.00000 0.00003 34 2PY -0.00002 -0.00018 0.00000 0.00000 0.00000 35 2PZ -0.00051 -0.00471 -0.00001 0.00000 0.00018 36 3S -0.00121 0.00179 -0.00004 0.00000 -0.00003 37 3PX -0.00174 -0.00386 0.00000 0.00000 0.00003 38 3PY -0.00016 -0.00036 0.00000 -0.00002 0.00000 39 3PZ -0.00174 -0.00325 -0.00004 0.00000 0.00010 40 4XX 0.00001 0.00034 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00057 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00006 0.00016 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00002 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00030 -0.00004 -0.00007 47 2S 0.02710 -0.00263 0.00381 0.00052 0.00092 48 2PX 0.07338 0.02564 0.00163 0.00106 0.00106 49 2PY 0.01025 0.00351 0.00103 0.00089 0.00016 50 2PZ 0.01297 0.00566 0.00158 0.00024 0.00093 51 3S 0.03828 -0.01482 0.00242 0.00032 0.00083 52 3PX 0.06331 0.03540 -0.00001 0.00032 0.00033 53 3PY 0.00874 0.00472 0.00031 0.00102 0.00006 54 3PZ 0.01297 0.01008 0.00053 0.00009 0.00171 55 4XX 0.00137 0.00141 -0.00001 -0.00005 -0.00001 56 4YY -0.00150 -0.00147 -0.00011 -0.00001 -0.00002 57 4ZZ -0.00025 0.00046 -0.00004 -0.00001 0.00001 58 4XY 0.00094 0.00012 0.00001 -0.00006 0.00001 59 4XZ 0.00255 0.00034 0.00006 0.00004 -0.00003 60 4YZ 0.00033 0.00004 0.00004 0.00003 0.00000 31 32 33 34 35 31 7 B 1S 2.04323 32 2S 0.00018 0.18010 33 2PX 0.00000 0.00000 0.28488 34 2PY 0.00000 0.00000 0.00000 0.28419 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12534 36 3S -0.02516 0.09820 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07329 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07304 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01559 40 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 41 4YY -0.00186 0.00215 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00392 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 0.00049 0.00000 0.00007 0.01626 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00003 0.00000 -0.00035 0.00023 50 2PZ -0.00021 0.00723 0.00000 0.00023 0.04402 51 3S 0.00025 -0.00445 0.00000 0.00019 0.04479 52 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 53 3PY -0.00001 0.00007 0.00000 0.00118 0.00039 54 3PZ -0.00271 0.01595 0.00000 0.00039 0.05520 55 4XX 0.00000 -0.00010 0.00000 0.00002 -0.00011 56 4YY 0.00000 -0.00010 0.00000 0.00000 -0.00007 57 4ZZ -0.00005 0.00088 0.00000 0.00002 -0.00162 58 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00101 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00000 0.00095 0.00001 36 37 38 39 40 36 3S 0.08849 37 3PX 0.00000 0.04940 38 3PY 0.00000 0.00000 0.04921 39 3PZ 0.00000 0.00000 0.00000 0.00570 40 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 41 4YY 0.00288 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00360 0.00000 0.00000 0.00000 -0.00036 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 0.00001 0.00188 -0.00015 48 2PX 0.00000 -0.00274 0.00000 0.00000 0.00000 49 2PY 0.00001 0.00000 -0.00273 0.00003 0.00000 50 2PZ 0.00204 0.00000 0.00003 0.00651 -0.00049 51 3S -0.02820 0.00000 0.00004 0.00978 -0.00169 52 3PX 0.00000 -0.00345 0.00000 0.00000 0.00000 53 3PY 0.00001 0.00000 -0.00347 0.00007 0.00000 54 3PZ 0.00222 0.00000 0.00007 0.00769 -0.00333 55 4XX -0.00003 0.00000 0.00004 0.00002 0.00001 56 4YY -0.00003 0.00000 -0.00004 0.00011 0.00000 57 4ZZ 0.00107 0.00000 0.00002 -0.00033 0.00003 58 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00052 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00049 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00175 42 4ZZ -0.00037 0.00271 43 4XY 0.00000 0.00000 0.00114 44 4XZ 0.00000 0.00000 0.00000 0.00021 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00356 0.00000 0.00000 0.00004 48 2PX 0.00000 0.00000 -0.00001 0.00061 0.00000 49 2PY 0.00001 0.00006 0.00000 0.00000 0.00055 50 2PZ -0.00050 0.00730 0.00000 0.00000 0.00012 51 3S -0.00168 0.00839 0.00000 0.00000 0.00005 52 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 53 3PY -0.00001 0.00008 0.00000 0.00000 0.00071 54 3PZ -0.00327 0.00901 0.00000 0.00000 0.00007 55 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 56 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00002 -0.00031 0.00000 0.00000 -0.00001 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00001 -0.00010 0.00000 60 4YZ -0.00001 0.00000 0.00000 0.00000 -0.00007 46 47 48 49 50 46 8 N 1S 2.05992 47 2S -0.02647 0.39924 48 2PX 0.00000 0.00000 0.50006 49 2PY 0.00000 0.00000 0.00000 0.50050 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60262 51 3S -0.03326 0.33387 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13180 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13211 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20234 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00516 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 0.48870 52 3PX 0.00000 0.12918 53 3PY 0.00000 0.00000 0.12972 54 3PZ 0.00000 0.00000 0.00000 0.25312 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00519 0.00000 0.00000 0.00000 -0.00005 57 4ZZ -0.00763 0.00000 0.00000 0.00000 0.00011 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 0.00082 57 4ZZ 0.00006 0.00052 58 4XY 0.00000 0.00000 0.00040 59 4XZ 0.00000 0.00000 0.00000 0.00135 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00116 Gross orbital populations: 1 1 1 H 1S 0.52257 2 2S 0.58875 3 3PX 0.00113 4 3PY 0.00373 5 3PZ 0.00076 6 2 H 1S 0.52257 7 2S 0.58875 8 3PX 0.00329 9 3PY 0.00137 10 3PZ 0.00095 11 3 H 1S 0.52257 12 2S 0.58875 13 3PX 0.00265 14 3PY 0.00195 15 3PZ 0.00101 16 4 H 1S 0.50810 17 2S 0.16571 18 3PX 0.00434 19 3PY 0.01337 20 3PZ 0.00626 21 5 H 1S 0.50810 22 2S 0.16571 23 3PX 0.00976 24 3PY 0.00741 25 3PZ 0.00681 26 6 H 1S 0.50810 27 2S 0.16572 28 3PX 0.01200 29 3PY 0.00530 30 3PZ 0.00668 31 7 B 1S 1.99158 32 2S 0.51496 33 2PX 0.60254 34 2PY 0.60130 35 2PZ 0.31618 36 3S 0.33504 37 3PX 0.25513 38 3PY 0.25422 39 3PZ 0.04373 40 4XX 0.01264 41 4YY 0.01292 42 4ZZ 0.00887 43 4XY 0.00911 44 4XZ 0.00325 45 4YZ 0.00265 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80880 49 2PY 0.80929 50 2PZ 0.92253 51 3S 0.84755 52 3PX 0.43251 53 3PY 0.43312 54 3PZ 0.57243 55 4XX -0.01097 56 4YY -0.01025 57 4ZZ -0.01303 58 4XY 0.00389 59 4XZ 0.00878 60 4YZ 0.00734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766661 -0.020044 -0.020045 0.003400 -0.001437 -0.001436 2 H -0.020044 0.766669 -0.020044 -0.001437 -0.001437 0.003400 3 H -0.020045 -0.020044 0.766667 -0.001437 0.003400 -0.001437 4 H 0.003400 -0.001437 -0.001437 0.419001 -0.021365 -0.021365 5 H -0.001437 -0.001437 0.003400 -0.021365 0.419001 -0.021365 6 H -0.001436 0.003400 -0.001437 -0.021365 -0.021365 0.419004 7 B 0.417391 0.417388 0.417389 -0.017511 -0.017511 -0.017511 8 N -0.027559 -0.027559 -0.027559 0.338500 0.338501 0.338501 7 8 1 H 0.417391 -0.027559 2 H 0.417388 -0.027559 3 H 0.417389 -0.027559 4 H -0.017511 0.338500 5 H -0.017511 0.338501 6 H -0.017511 0.338501 7 B 3.581802 0.182680 8 N 0.182680 6.476211 Mulliken charges: 1 1 H -0.116930 2 H -0.116937 3 H -0.116934 4 H 0.302213 5 H 0.302213 6 H 0.302210 7 B 0.035883 8 N -0.591717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314918 8 N 0.314918 APT charges: 1 1 H -0.235337 2 H -0.235317 3 H -0.235312 4 H 0.180543 5 H 0.180539 6 H 0.180546 7 B 0.527840 8 N -0.363502 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178125 8 N 0.178125 Electronic spatial extent (au): = 117.9515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0242 Y= -0.3657 Z= -5.5504 Tot= 5.5625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5738 YY= -15.5761 ZZ= -16.1018 XY= 0.0001 XZ= 0.0023 YZ= -0.0348 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1767 YY= 0.1745 ZZ= -0.3513 XY= 0.0001 XZ= 0.0023 YZ= -0.0348 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7632 YYY= -3.0364 ZZZ= -18.3722 XYY= -0.6186 XXY= 0.9123 XXZ= -8.1801 XZZ= 0.0059 YZZ= -0.1506 YYZ= -7.9703 XYZ= 0.0477 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2800 YYYY= -34.4113 ZZZZ= -106.4028 XXXY= -0.0017 XXXZ= -0.1664 YYYX= 0.0708 YYYZ= -1.6812 ZZZX= 0.1624 ZZZY= -2.3630 XXYY= -11.5770 XXZZ= -23.3785 YYZZ= -23.6108 XXYZ= -1.5008 YYXZ= 0.3710 ZZXY= -0.0451 N-N= 4.043543038629D+01 E-N=-2.729589999279D+02 KE= 8.236778350846D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413325 21.956803 2 O -6.674594 10.799436 3 O -0.947355 1.854119 4 O -0.547792 1.348010 5 O -0.547792 1.348012 6 O -0.503739 1.215922 7 O -0.346770 1.214827 8 O -0.267081 0.723382 9 O -0.267080 0.723381 10 V 0.028174 1.063303 11 V 0.105891 1.056011 12 V 0.105892 1.056013 13 V 0.185533 1.079150 14 V 0.220705 0.666309 15 V 0.220706 0.666309 16 V 0.249615 1.207034 17 V 0.454908 1.389412 18 V 0.454910 1.389412 19 V 0.478584 1.641359 20 V 0.652875 1.724092 21 V 0.652876 1.724093 22 V 0.668717 2.060923 23 V 0.788815 2.227465 24 V 0.801453 2.818099 25 V 0.801454 2.818097 26 V 0.887406 2.303609 27 V 0.956735 2.076655 28 V 0.956736 2.076656 29 V 0.999532 2.325236 30 V 1.185022 2.115899 31 V 1.185023 2.115898 32 V 1.441506 2.589448 33 V 1.548959 2.505598 34 V 1.548960 2.505599 35 V 1.660701 2.851526 36 V 1.760828 2.730264 37 V 1.760829 2.730266 38 V 2.005337 2.906727 39 V 2.086510 2.772351 40 V 2.181253 3.442326 41 V 2.181256 3.442329 42 V 2.270478 3.109834 43 V 2.270480 3.109837 44 V 2.294317 3.614229 45 V 2.443370 3.301953 46 V 2.443374 3.301956 47 V 2.447657 3.173990 48 V 2.691868 3.490307 49 V 2.691870 3.490308 50 V 2.724922 3.722325 51 V 2.906721 3.974292 52 V 2.906723 3.974294 53 V 3.040931 4.392909 54 V 3.163753 5.630108 55 V 3.219272 4.594713 56 V 3.219274 4.594717 57 V 3.402075 5.213053 58 V 3.402079 5.213054 59 V 3.636816 7.739134 60 V 4.113425 9.217198 Total kinetic energy from orbitals= 8.236778350846D+01 Exact polarizability: 24.104 0.001 24.098 0.005 -0.076 22.955 Approx polarizability: 31.233 0.001 31.212 0.021 -0.321 26.359 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3BH3 freq2 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) 1.05830 0.04398 2 H 1 S Ryd( 2S) 0.00014 0.80205 3 H 1 px Ryd( 2p) 0.00002 2.34307 4 H 1 py Ryd( 2p) 0.00030 2.91179 5 H 1 pz Ryd( 2p) 0.00007 2.31747 6 H 2 S Val( 1S) 1.05830 0.04398 7 H 2 S Ryd( 2S) 0.00014 0.80205 8 H 2 px Ryd( 2p) 0.00025 2.82631 9 H 2 py Ryd( 2p) 0.00005 2.40301 10 H 2 pz Ryd( 2p) 0.00009 2.34302 11 H 3 S Val( 1S) 1.05830 0.04398 12 H 3 S Ryd( 2S) 0.00014 0.80205 13 H 3 px Ryd( 2p) 0.00018 2.68490 14 H 3 py Ryd( 2p) 0.00011 2.53586 15 H 3 pz Ryd( 2p) 0.00009 2.35157 16 H 4 S Val( 1S) 0.56158 0.09991 17 H 4 S Ryd( 2S) 0.00110 0.55193 18 H 4 px Ryd( 2p) 0.00023 2.31011 19 H 4 py Ryd( 2p) 0.00056 2.93040 20 H 4 pz Ryd( 2p) 0.00030 2.34760 21 H 5 S Val( 1S) 0.56158 0.09991 22 H 5 S Ryd( 2S) 0.00110 0.55193 23 H 5 px Ryd( 2p) 0.00043 2.67803 24 H 5 py Ryd( 2p) 0.00035 2.51368 25 H 5 pz Ryd( 2p) 0.00031 2.39640 26 H 6 S Val( 1S) 0.56158 0.09991 27 H 6 S Ryd( 2S) 0.00110 0.55193 28 H 6 px Ryd( 2p) 0.00052 2.83123 29 H 6 py Ryd( 2p) 0.00027 2.37231 30 H 6 pz Ryd( 2p) 0.00031 2.38457 31 B 7 S Cor( 1S) 1.99948 -6.58892 32 B 7 S Val( 2S) 0.85102 0.04295 33 B 7 S Ryd( 3S) 0.00019 0.80540 34 B 7 S Ryd( 4S) 0.00001 3.57273 35 B 7 px Val( 2p) 0.95392 0.11569 36 B 7 px Ryd( 3p) 0.00097 0.44943 37 B 7 py Val( 2p) 0.95156 0.11561 38 B 7 py Ryd( 3p) 0.00097 0.44957 39 B 7 pz Val( 2p) 0.40736 0.09578 40 B 7 pz Ryd( 3p) 0.00132 0.48317 41 B 7 dxy Ryd( 3d) 0.00090 1.96415 42 B 7 dxz Ryd( 3d) 0.00010 1.72300 43 B 7 dyz Ryd( 3d) 0.00008 1.68873 44 B 7 dx2y2 Ryd( 3d) 0.00094 2.00389 45 B 7 dz2 Ryd( 3d) 0.00141 1.93588 46 N 8 S Cor( 1S) 1.99973 -14.26079 47 N 8 S Val( 2S) 1.43850 -0.67172 48 N 8 S Ryd( 3S) 0.00104 1.39030 49 N 8 S Ryd( 4S) 0.00000 3.83675 50 N 8 px Val( 2p) 1.44423 -0.27984 51 N 8 px Ryd( 3p) 0.00047 0.76242 52 N 8 py Val( 2p) 1.44502 -0.27993 53 N 8 py Ryd( 3p) 0.00048 0.76258 54 N 8 pz Val( 2p) 1.62631 -0.30096 55 N 8 pz Ryd( 3p) 0.00336 0.79991 56 N 8 dxy Ryd( 3d) 0.00023 2.35155 57 N 8 dxz Ryd( 3d) 0.00117 2.19661 58 N 8 dyz Ryd( 3d) 0.00104 2.13296 59 N 8 dx2y2 Ryd( 3d) 0.00036 2.42124 60 N 8 dz2 Ryd( 3d) 0.00005 2.29851 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05882 0.00000 1.05830 0.00052 1.05882 H 2 -0.05882 0.00000 1.05830 0.00052 1.05882 H 3 -0.05882 0.00000 1.05830 0.00052 1.05882 H 4 0.43623 0.00000 0.56158 0.00219 0.56377 H 5 0.43623 0.00000 0.56158 0.00219 0.56377 H 6 0.43623 0.00000 0.56158 0.00219 0.56377 B 7 -0.17024 1.99948 3.16386 0.00690 5.17024 N 8 -0.96199 1.99973 5.95406 0.00820 7.96199 ======================================================================= * Total * 0.00000 3.99921 13.97757 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97757 ( 99.8398% of 14) Natural Minimal Basis 17.97677 ( 99.8710% of 18) Natural Rydberg Basis 0.02323 ( 0.1290% 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 17.95505 0.04495 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95584 ( 99.685% of 14) ================== ============================ Total Lewis 17.95505 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03575 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04495 ( 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 -0.0023 -0.0165 -0.0069 ( 46.87%) 0.6846* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.1145 -0.0010 0.8210 -0.0058 0.1727 0.0158 0.0071 0.0001 0.0005 -0.0245 -0.0160 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 0.0151 0.0055 -0.0083 ( 46.87%) 0.6846* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.7583 0.0064 -0.2886 0.0036 0.2420 0.0153 0.0173 -0.0046 -0.0020 0.0184 -0.0156 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 -0.0127 0.0095 -0.0087 ( 46.87%) 0.6846* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.6409 -0.0055 -0.4878 0.0053 0.2613 0.0151 -0.0243 0.0049 -0.0039 0.0062 -0.0153 4. (1.99649) BD ( 1) H 4 - N 8 ( 27.86%) 0.5279* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0044 -0.0311 -0.0028 ( 72.14%) 0.8493* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.1140 0.0021 0.8287 0.0147 0.2901 0.0036 -0.0033 -0.0026 -0.0186 0.0122 0.0042 5. (1.99649) BD ( 1) H 5 - N 8 ( 27.86%) 0.5279* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0245 0.0189 -0.0062 ( 72.14%) 0.8493* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.6403 0.0115 -0.4801 -0.0087 0.3786 0.0052 0.0099 -0.0163 0.0123 -0.0034 0.0005 6. (1.99649) BD ( 1) H 6 - N 8 ( 27.86%) 0.5279* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0290 -0.0113 0.0055 ( 72.14%) 0.8493* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7589 0.0136 0.2808 0.0051 -0.3594 -0.0048 0.0067 -0.0189 -0.0070 0.0088 -0.0014 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4255* B 7 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) 0.0001 0.3927 -0.0205 0.0003 0.0040 0.0001 -0.0603 -0.0017 -0.9157 -0.0259 0.0000 -0.0004 0.0058 -0.0002 0.0503 ( 81.89%) 0.9050* N 8 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 -0.0035 0.0002 0.0528 -0.0029 0.8013 -0.0434 0.0000 0.0000 -0.0003 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( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0055 0.0253 -0.1412 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 3) H 1 s( 0.09%)p99.99( 99.91%) 13. (0.00001) RY*( 4) H 1 s( 2.00%)p49.01( 98.00%) 14. (0.00014) RY*( 1) H 2 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 -0.0318 -0.0221 -0.1382 15. (0.00001) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 16. (0.00001) RY*( 3) H 2 s( 0.05%)p99.99( 99.95%) 17. (0.00001) RY*( 4) H 2 s( 1.92%)p51.08( 98.08%) 18. (0.00014) RY*( 1) H 3 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0280 -0.0306 -0.1374 19. (0.00001) RY*( 2) H 3 s( 0.09%)p99.99( 99.91%) 20. (0.00001) RY*( 3) H 3 s( 0.10%)p99.99( 99.90%) 21. (0.00001) RY*( 4) H 3 s( 1.90%)p51.67( 98.10%) 22. (0.00119) RY*( 1) H 4 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0072 0.0216 -0.2963 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9899 -0.1410 0.0136 24. (0.00021) RY*( 3) H 4 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.0237 -0.0748 0.9516 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0339 -0.0449 -0.2918 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.6176 0.7850 -0.0491 28. (0.00021) RY*( 3) H 5 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.1130 0.1475 0.9366 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0372 -0.0348 -0.2928 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.3724 0.9260 -0.0626 32. (0.00021) RY*( 3) H 6 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.1245 0.1136 0.9398 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( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0012 0.0001 0.0041 0.0992 -0.2503 0.0036 0.0535 -0.0021 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.47%)d 0.08( 7.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0133 0.9594 -0.0009 -0.0632 -0.0513 0.0041 -0.2340 0.1312 0.0273 36. (0.00066) RY*( 3) B 7 s( 1.83%)p51.09( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0555 0.1225 -0.0002 0.0042 0.0031 -0.0635 0.0467 -0.9640 -0.0001 -0.0016 0.0244 -0.0008 0.2135 37. (0.00002) RY*( 4) B 7 s( 99.00%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.39%)d70.82( 98.61%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.22%)d15.08( 93.78%) 41. (0.00000) RY*( 8) B 7 s( 0.01%)p 1.00( 5.66%)d16.68( 94.34%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.99%)d49.23( 98.01%) 43. (0.00000) RY*(10) B 7 s( 0.74%)p 6.86( 5.07%)d99.99( 94.19%) 44. (0.00048) RY*( 1) N 8 s( 59.82%)p 0.63( 37.82%)d 0.04( 2.36%) 0.0000 -0.0191 0.7726 -0.0315 0.0002 0.0027 -0.0023 -0.0403 -0.0349 -0.6126 0.0001 0.0011 -0.0174 0.0006 -0.1527 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0258 0.0556 0.0002 0.0005 0.0001 0.0002 -0.1355 0.9841 0.0006 -0.0970 0.0069 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0004 0.0257 0.0554 -0.0017 -0.0036 0.0875 -0.0137 0.9523 -0.2633 -0.1100 47. (0.00003) RY*( 4) N 8 s( 38.71%)p 1.58( 61.23%)d 0.00( 0.07%) 48. (0.00000) RY*( 5) N 8 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.58%)d52.60( 97.57%) 54. (0.00205) BD*( 1) H 1 - B 7 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0023 0.0165 0.0069 ( 53.13%) -0.7289* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 -0.1145 0.0010 -0.8210 0.0058 -0.1727 -0.0158 -0.0071 -0.0001 -0.0005 0.0245 0.0160 55. (0.00205) BD*( 1) H 2 - B 7 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0151 -0.0055 0.0083 ( 53.13%) -0.7289* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.7583 -0.0064 0.2886 -0.0036 -0.2420 -0.0153 -0.0173 0.0046 0.0020 -0.0184 0.0156 56. (0.00205) BD*( 1) H 3 - B 7 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0127 -0.0095 0.0087 ( 53.13%) -0.7289* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 -0.6409 0.0055 0.4878 -0.0053 -0.2613 -0.0151 0.0243 -0.0049 0.0039 -0.0062 0.0153 57. (0.00811) BD*( 1) H 4 - N 8 ( 72.14%) 0.8493* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0044 -0.0311 -0.0028 ( 27.86%) -0.5279* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.1140 0.0021 0.8287 0.0147 0.2901 0.0036 -0.0033 -0.0026 -0.0186 0.0122 0.0042 58. (0.00811) BD*( 1) H 5 - N 8 ( 72.14%) 0.8493* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0245 0.0189 -0.0062 ( 27.86%) -0.5279* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.6403 0.0115 -0.4801 -0.0087 0.3786 0.0052 0.0099 -0.0163 0.0123 -0.0034 0.0005 59. (0.00811) BD*( 1) H 6 - N 8 ( 72.14%) 0.8493* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0290 -0.0113 0.0055 ( 27.86%) -0.5279* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7589 0.0136 0.2808 0.0051 -0.3594 -0.0048 0.0067 -0.0189 -0.0070 0.0088 -0.0014 60. (0.00525) BD*( 1) B 7 - N 8 ( 81.89%) 0.9050* B 7 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) 0.0001 0.3927 -0.0205 0.0003 0.0040 0.0001 -0.0603 -0.0017 -0.9157 -0.0259 0.0000 -0.0004 0.0058 -0.0002 0.0503 ( 18.11%) -0.4255* N 8 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 -0.0035 0.0002 0.0528 -0.0029 0.8013 -0.0434 0.0000 0.0000 -0.0003 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 7 100.9 262.0 -- -- -- 77.1 82.1 2.0 2. BD ( 1) H 2 - B 7 105.7 20.9 -- -- -- 72.3 200.8 2.0 3. BD ( 1) H 3 - B 7 107.1 142.7 -- -- -- 70.9 322.8 2.0 4. BD ( 1) H 4 - N 8 72.7 82.1 -- -- -- 109.0 262.2 1.7 5. BD ( 1) H 5 - N 8 66.5 323.0 -- -- -- 115.2 143.1 1.7 6. BD ( 1) H 6 - N 8 67.8 200.4 -- -- -- 113.9 20.3 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 0.51 1.22 0.022 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.47 1.02 0.034 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.47 1.02 0.034 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.47 1.02 0.034 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 0.91 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 -0.33992 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99085 -0.33992 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99085 -0.33992 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99649 -0.67478 60(g),35(v) 5. BD ( 1) H 5 - N 8 1.99649 -0.67478 60(g) 6. BD ( 1) H 6 - N 8 1.99649 -0.67478 60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59762 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58899 60(g) 9. CR ( 1) N 8 1.99973 -14.26066 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83264 11. RY*( 2) H 1 0.00001 2.34311 12. RY*( 3) H 1 0.00000 2.91323 13. RY*( 4) H 1 0.00001 2.28320 14. RY*( 1) H 2 0.00014 0.83263 15. RY*( 2) H 2 0.00001 2.82850 16. RY*( 3) H 2 0.00001 2.40333 17. RY*( 4) H 2 0.00001 2.30771 18. RY*( 1) H 3 0.00014 0.83263 19. RY*( 2) H 3 0.00001 2.68671 20. RY*( 3) H 3 0.00001 2.53688 21. RY*( 4) H 3 0.00001 2.31597 22. RY*( 1) H 4 0.00119 0.72011 23. RY*( 2) H 4 0.00022 2.29803 24. RY*( 3) H 4 0.00021 2.15138 25. RY*( 4) H 4 0.00001 2.96040 26. RY*( 1) H 5 0.00119 0.72010 27. RY*( 2) H 5 0.00022 2.29803 28. RY*( 3) H 5 0.00021 2.15139 29. RY*( 4) H 5 0.00001 2.96040 30. RY*( 1) H 6 0.00119 0.72011 31. RY*( 2) H 6 0.00022 2.29803 32. RY*( 3) H 6 0.00021 2.15138 33. RY*( 4) H 6 0.00001 2.96040 34. RY*( 1) B 7 0.00100 0.54794 35. RY*( 2) B 7 0.00100 0.54793 36. RY*( 3) B 7 0.00066 0.60751 37. RY*( 4) B 7 0.00002 0.82440 38. RY*( 5) B 7 0.00000 3.51433 39. RY*( 6) B 7 0.00000 1.93652 40. RY*( 7) B 7 0.00000 1.64620 41. RY*( 8) B 7 0.00000 1.62817 42. RY*( 9) B 7 0.00000 1.95869 43. RY*( 10) B 7 0.00000 1.83352 44. RY*( 1) N 8 0.00048 1.25744 45. RY*( 2) N 8 0.00032 2.28916 46. RY*( 3) N 8 0.00032 2.28916 47. RY*( 4) N 8 0.00003 0.95552 48. RY*( 5) N 8 0.00000 3.82301 49. RY*( 6) N 8 0.00000 2.25305 50. RY*( 7) N 8 0.00000 0.76425 51. RY*( 8) N 8 0.00000 0.76433 52. RY*( 9) N 8 0.00000 2.25306 53. RY*( 10) N 8 0.00000 2.29856 54. BD*( 1) H 1 - B 7 0.00205 0.48727 55. BD*( 1) H 2 - B 7 0.00205 0.48727 56. BD*( 1) H 3 - B 7 0.00205 0.48727 57. BD*( 1) H 4 - N 8 0.00811 0.41827 58. BD*( 1) H 5 - N 8 0.00811 0.41827 59. BD*( 1) H 6 - N 8 0.00811 0.41827 60. BD*( 1) B 7 - N 8 0.00525 0.26732 ------------------------------- Total Lewis 17.95505 ( 99.7503%) Valence non-Lewis 0.03575 ( 0.1986%) Rydberg non-Lewis 0.00920 ( 0.0511%) ------------------------------- 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 --- -18.7482 0.0005 0.0012 0.0013 13.0949 18.9696 Low frequencies --- 262.6515 631.2075 638.2865 Diagonal vibrational polarizability: 2.5461910 2.5567781 5.0274245 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 -- 262.6504 631.2074 638.2865 Red. masses -- 1.0078 5.0070 1.0452 Frc consts -- 0.0410 1.1754 0.2509 IR Inten -- 0.0000 14.1446 3.5568 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.05 0.00 0.01 0.05 0.29 0.15 0.01 -0.16 2 1 0.14 -0.34 0.02 -0.03 0.01 0.29 0.11 0.04 0.45 3 1 0.22 0.29 -0.02 0.03 0.00 0.28 0.13 0.03 -0.30 4 1 -0.44 0.06 -0.01 0.00 -0.02 -0.36 0.21 0.02 -0.20 5 1 0.28 0.35 -0.02 0.01 -0.03 -0.37 0.19 0.04 -0.38 6 1 0.17 -0.42 0.03 0.00 -0.03 -0.35 0.17 0.07 0.58 7 5 0.00 0.00 0.00 0.00 0.03 0.48 -0.03 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 -0.02 -0.36 -0.05 -0.01 0.00 4 5 6 A A A Frequencies -- 639.0103 1068.8376 1069.1114 Red. masses -- 1.0452 1.3341 1.3344 Frc consts -- 0.2515 0.8980 0.8986 IR Inten -- 3.5688 40.4947 40.5292 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.08 0.44 0.17 -0.02 -0.06 0.01 0.00 0.63 2 1 0.04 -0.15 -0.07 0.06 -0.01 0.58 0.04 -0.17 -0.25 3 1 0.01 -0.15 -0.34 0.09 0.03 -0.51 -0.06 -0.14 -0.36 4 1 0.05 -0.14 0.56 -0.13 0.01 0.04 0.00 0.04 -0.45 5 1 0.02 -0.22 -0.44 -0.09 0.00 0.36 0.03 0.12 0.26 6 1 0.05 -0.21 -0.08 -0.08 0.00 -0.41 -0.02 0.13 0.17 7 5 -0.01 0.03 0.00 -0.14 0.00 0.00 0.00 0.13 -0.01 8 7 -0.01 0.05 0.00 0.11 0.00 0.00 0.00 -0.10 0.01 7 8 9 A A A Frequencies -- 1196.0482 1203.3907 1203.6794 Red. masses -- 1.1448 1.0608 1.0610 Frc consts -- 0.9649 0.9051 0.9057 IR Inten -- 108.8535 3.4952 3.6350 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.13 0.55 -0.53 -0.01 0.19 0.52 -0.16 0.23 2 1 0.16 0.11 0.55 -0.24 0.69 0.01 -0.18 0.11 -0.26 3 1 -0.15 0.12 0.53 0.23 0.06 -0.28 0.41 0.60 0.06 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 0.00 0.02 -0.01 -0.01 -0.01 6 1 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 0.02 7 5 0.00 -0.01 -0.11 0.04 -0.06 0.01 -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 -- 1329.1798 1675.8311 1676.2950 Red. masses -- 1.1790 1.0556 1.0555 Frc consts -- 1.2273 1.7466 1.7475 IR Inten -- 113.6607 27.5500 27.5439 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 -0.01 0.00 0.00 0.00 0.01 3 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 4 1 -0.03 -0.17 0.55 0.55 0.01 -0.20 0.50 -0.17 0.22 5 1 -0.17 0.17 0.52 -0.23 -0.03 0.28 0.42 0.60 0.03 6 1 0.19 0.11 0.53 0.23 -0.69 -0.03 -0.21 0.12 -0.28 7 5 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 8 7 0.00 -0.01 -0.11 -0.04 0.05 0.00 -0.05 -0.04 0.00 13 14 15 A A A Frequencies -- 2472.4522 2532.7184 2532.8343 Red. masses -- 1.0218 1.1177 1.1176 Frc consts -- 3.6801 4.2241 4.2244 IR Inten -- 67.0448 231.2125 231.1251 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.56 0.11 0.06 0.50 0.10 -0.09 -0.61 -0.13 2 1 -0.52 -0.20 0.16 0.72 0.27 -0.23 0.12 0.06 -0.04 3 1 0.44 -0.33 0.17 0.21 -0.17 0.09 0.58 -0.43 0.23 4 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 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 -0.09 -0.05 0.00 -0.05 0.09 -0.01 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 -- 3463.8207 3580.7255 3580.7394 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2600 8.2499 8.2501 IR Inten -- 2.5153 27.8823 27.8842 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.08 0.55 0.14 -0.04 -0.15 -0.05 0.10 0.76 0.23 5 1 0.43 -0.33 0.20 0.57 -0.43 0.30 -0.20 0.13 -0.10 6 1 -0.51 -0.19 0.19 0.52 0.21 -0.22 0.48 0.16 -0.20 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 -0.08 0.03 0.00 -0.03 -0.08 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55729 103.15814 103.15819 X -0.00435 0.00000 0.99999 Y 0.06575 0.99784 0.00029 Z 0.99783 -0.06575 0.00434 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52701 0.83962 0.83962 Rotational constants (GHZ): 73.49104 17.49490 17.49489 Zero-point vibrational energy 183966.6 (Joules/Mol) 43.96908 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 377.89 908.17 918.35 919.39 1537.82 (Kelvin) 1538.21 1720.84 1731.41 1731.82 1912.39 2411.14 2411.81 3557.30 3644.01 3644.18 4983.66 5151.86 5151.88 Zero-point correction= 0.070069 (Hartree/Particle) Thermal correction to Energy= 0.073915 Thermal correction to Enthalpy= 0.074859 Thermal correction to Gibbs Free Energy= 0.046566 Sum of electronic and zero-point Energies= -83.154620 Sum of electronic and thermal Energies= -83.150774 Sum of electronic and thermal Enthalpies= -83.149830 Sum of electronic and thermal Free Energies= -83.178124 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.018 59.549 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.605 6.057 3.119 Vibration 1 0.670 1.741 1.644 Q Log10(Q) Ln(Q) Total Bot 0.381215D-21 -21.418830 -49.318680 Total V=0 0.646681D+11 10.810690 24.892533 Vib (Bot) 0.968246D-32 -32.014014 -73.714992 Vib (Bot) 1 0.738539D+00 -0.131627 -0.303082 Vib (V=0) 0.164250D+01 0.215506 0.496221 Vib (V=0) 1 0.139187D+01 0.143600 0.330651 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578682D+04 3.762440 8.663339 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000049692 0.000022088 -0.000001608 2 1 0.000051877 0.000000347 0.000018765 3 1 0.000041938 -0.000010467 -0.000015330 4 1 0.000026186 -0.000005807 0.000000189 5 1 0.000033785 -0.000001835 0.000005974 6 1 0.000033032 -0.000005143 -0.000001779 7 5 -0.000291416 -0.000016657 -0.000000335 8 7 0.000054906 0.000017474 -0.000005875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291416 RMS 0.000064447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00263 0.01754 0.01758 0.04243 0.05831 Eigenvalues --- 0.05834 0.08903 0.08905 0.12350 0.14018 Eigenvalues --- 0.14024 0.19795 0.30414 0.50894 0.50899 Eigenvalues --- 0.61203 0.94752 0.94763 Angle between quadratic step and forces= 37.07 degrees. Linear search not attempted -- first point. TrRot= -0.000151 -0.000004 0.000003 -0.000001 -0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.34589 0.00005 0.00000 0.00004 -0.00010 2.34579 Y1 2.16486 0.00002 0.00000 -0.00021 -0.00022 2.16464 Z1 -0.45681 0.00000 0.00000 0.00000 0.00000 -0.45681 X2 2.34589 0.00005 0.00000 0.00019 0.00003 2.34592 Y2 -0.68682 0.00000 0.00000 0.00026 0.00025 -0.68657 Z2 2.10322 0.00002 0.00000 -0.00012 -0.00012 2.10310 X3 2.34589 0.00004 0.00000 -0.00006 -0.00022 2.34568 Y3 -1.47804 -0.00001 0.00000 0.00007 0.00006 -1.47798 Z3 -1.64641 -0.00002 0.00000 0.00015 0.00016 -1.64625 X4 -2.07293 0.00003 0.00000 0.00064 0.00049 -2.07244 Y4 -1.75766 -0.00001 0.00000 -0.00013 -0.00013 -1.75779 Z4 0.37094 0.00000 0.00000 -0.00014 -0.00014 0.37080 X5 -2.07293 0.00003 0.00000 0.00069 0.00054 -2.07239 Y5 1.20007 0.00000 0.00000 -0.00004 -0.00003 1.20004 Z5 1.33670 0.00001 0.00000 0.00019 0.00019 1.33689 X6 -2.07293 0.00003 0.00000 0.00080 0.00065 -2.07228 Y6 0.55758 -0.00001 0.00000 0.00011 0.00011 0.55770 Z6 -1.70764 0.00000 0.00000 -0.00012 -0.00012 -1.70776 X7 1.77107 -0.00029 0.00000 -0.00142 -0.00157 1.76950 Y7 0.00000 -0.00002 0.00000 -0.00004 -0.00005 -0.00005 Z7 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 X8 -1.38204 0.00005 0.00000 0.00033 0.00018 -1.38185 Y8 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 Z8 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001574 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-2.506627D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-138|Freq|RB3LYP|6-31G(d,p)|B1H6N1|VP1216|09 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |NH3BH3 freq2||0,1|H,1.241393,1.145592,-0.241732|H,1.241392,-0.363449, 1.112977|H,1.241393,-0.782143,-0.871242|H,-1.096946,-0.930112,0.196292 |H,-1.096949,0.635051,0.707351|H,-1.096947,0.295061,-0.903646|B,0.9372 11,0.000001,0.|N,-0.731342,0.,0.||Version=EM64W-G09RevD.01|State=1-A|H F=-83.2246896|RMSD=3.560e-009|RMSF=6.445e-005|ZeroPoint=0.0700692|Ther mal=0.0739153|Dipole=-2.1884694,0.0000013,-0.0000015|DipoleDeriv=-0.19 64483,0.0137523,-0.0029001,-0.086033,-0.3921894,0.0607387,0.0181771,0. 0607147,-0.1173722,-0.1964388,-0.0043143,0.0133665,0.0273199,-0.133478 9,0.0886808,-0.0835874,0.0886961,-0.3760336,-0.1964601,-0.009368,-0.01 04348,0.0587366,-0.2386028,-0.1493474,0.0654271,-0.1493383,-0.270872,0 .1660159,-0.059277,0.0125123,-0.036446,0.1731843,0.0064589,0.00769,0.0 064557,0.2024273,0.1660105,0.0404797,0.0450865,0.0248619,0.1895289,-0. 0158891,0.0276974,-0.0158988,0.1860787,0.1660065,0.018803,-0.0575836,0 .0115588,0.2007234,0.0094202,-0.0353929,0.0094416,0.1749067,0.7844982, -0.0000781,-0.0000354,-0.0000397,0.3994988,-0.0000409,-0.0000139,-0.00 0043,0.3995241,-0.6931838,0.0000023,-0.0000113,0.0000416,-0.1986642,-0 .0000212,0.0000025,-0.000028,-0.1986591|Polar=22.9498693,-0.0001455,24 .1033134,0.0003086,-0.0005876,24.1037832|PG=C01 [X(B1H6N1)]|NImag=0||0 .05017856,0.04699757,0.20177897,-0.00991316,-0.03594031,0.03897409,0.0 0435581,-0.00120678,0.00543185,0.05013049,0.00553105,-0.00400400,0.017 60548,-0.01493502,0.04851861,-0.00061691,0.00218936,-0.00186387,0.0456 4546,-0.05252901,0.19218370,0.00436280,-0.00330065,-0.00447846,0.00436 827,-0.00409676,-0.00376636,0.05019049,0.00530559,-0.01097188,-0.01358 788,-0.00222299,0.00617774,0.00368497,-0.03206840,0.11083093,-0.001667 95,0.00183391,0.00510743,0.00508300,-0.01174232,-0.01203832,-0.0357665 9,0.08847255,0.12992753,-0.00668506,0.00128576,-0.00027083,0.00191903, 0.00095485,-0.00064341,0.00191141,0.00111745,0.00019342,0.08773212,0.0 0002600,0.00161529,-0.00016859,0.00063433,-0.00003445,-0.00020907,0.00 064694,-0.00003233,-0.00004686,0.12566143,0.38823582,-0.00000571,-0.00 016895,0.00085330,-0.00012939,-0.00003594,-0.00059548,-0.00012799,-0.0 0020651,-0.00059862,-0.02651998,-0.06945329,0.07382725,0.00192089,-0.0 0102295,-0.00051343,0.00191086,-0.00039786,-0.00107305,-0.00668235,-0. 00087897,-0.00097924,0.00307306,-0.01031242,-0.01201524,0.08774244,-0. 00044090,-0.00035337,0.00022758,-0.00042517,-0.00035018,0.00039272,-0. 00001907,0.00118954,0.00041524,0.01541445,-0.01977849,-0.02731944,-0.0 8580296,0.21257812,-0.00048465,0.00039222,-0.00028079,-0.00049585,0.00 023005,-0.00028504,-0.00002091,0.00041472,0.00127886,-0.00361638,0.007 46032,0.00738713,-0.09561283,0.17084949,0.24950349,0.00191458,-0.00072 442,0.00089090,-0.00668395,-0.00040771,0.00125073,0.00191519,0.0000721 2,0.00114318,0.00306531,-0.00456563,0.01514895,0.00307647,-0.00525115, 0.01493666,0.08767612,-0.00020659,-0.00056352,-0.00009230,-0.00000760, 0.00089877,-0.00024652,-0.00020203,-0.00056056,-0.00026776,0.01554827, -0.00799186,0.03412106,-0.01083266,0.00919456,-0.02419222,-0.03991317, 0.09223744,0.00061241,-0.00026767,-0.00006807,0.00002575,-0.00024644,0 .00157057,0.00061992,-0.00009401,-0.00007137,-0.00291016,-0.00067615,- 0.00438398,-0.01153381,0.01059608,-0.02159071,0.12207709,-0.10144686,0 .36976583,-0.04189850,-0.04049484,0.00853287,-0.04185532,0.01287758,-0 .03931143,-0.04192779,0.02763460,0.03083557,-0.00484555,-0.00263323,0. 00053590,-0.00482731,0.00178780,0.00200007,-0.00485379,0.00082378,-0.0 0254553,0.19641988,-0.03227999,-0.18786898,0.03194840,0.01024600,-0.05 162986,0.04669705,0.02201471,-0.10703122,-0.07863221,-0.02272508,0.001 91051,-0.00027057,0.01553005,0.00128382,0.00061215,0.00721390,0.000847 89,-0.00036270,-0.00000009,0.39583226,0.00679473,0.03194255,-0.0431439 4,-0.03133423,0.04670149,-0.17934384,0.02457452,-0.07865127,-0.1239975 6,0.00482937,-0.00025280,0.00078265,0.01728895,0.00061551,0.00141358,- 0.02210117,-0.00036612,0.00186069,-0.00003503,0.00001379,0.39578759,-0 .01414909,-0.00153369,0.00032025,-0.01414519,0.00047388,-0.00148502,-0 .01413801,0.00104060,0.00115860,-0.08617033,-0.10945742,0.02311345,-0. 08621406,0.07473699,0.08329390,-0.08610993,0.03478999,-0.10634568,-0.0 5621162,0.00000049,-0.00001713,0.35713824,-0.02493273,0.00036749,0.000 00762,0.00791723,0.00042337,0.00002050,0.01702527,0.00039779,-0.000032 54,-0.13725714,-0.36392449,0.06333362,0.09371778,-0.20376400,-0.155766 73,0.04357606,-0.09406273,0.09249775,0.00000439,-0.05334442,-0.0000031 4,-0.00005084,0.71390699,0.00528124,0.00001889,0.00042185,-0.02422659, 0.00001670,0.00037229,0.01896586,-0.00003257,0.00039203,0.02893795,0.0 6334644,-0.07727225,0.10443866,-0.15577718,-0.23742653,-0.13334635,0.0 9249072,-0.34708296,-0.00001242,-0.00000591,-0.05335917,-0.00003837,-0 .00005708,0.71395473||-0.00004969,-0.00002209,0.00000161,-0.00005188,- 0.00000035,-0.00001876,-0.00004194,0.00001047,0.00001533,-0.00002619,0 .00000581,-0.00000019,-0.00003378,0.00000183,-0.00000597,-0.00003303,0 .00000514,0.00000178,0.00029142,0.00001666,0.00000034,-0.00005491,-0.0 0001747,0.00000588|||@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 09 15:01:50 2018.