Entering Link 1 = C:\G09W\l1.exe PID= 4288. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 15-Mar-2011 ****************************************** %chk=F:\Computational Lab\Module 2\4. Mini Project\nano2_frequency.chk ------------------------------------------------------- # freq b3lyp/6-311g(d) geom=connectivity pop=(full,nbo) ------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- NaNO2 Frequency --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Na -0.00001 -1.77573 0. N 0. 0.42572 0. O -1.08177 1.03457 0. O 1.08179 1.03454 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 11 0 -0.000013 -1.775727 0.000000 2 7 0 0.000000 0.425723 0.000000 3 8 0 -1.081769 1.034574 0.000000 4 8 0 1.081786 1.034543 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Na 0.000000 2 N 2.201450 0.000000 3 O 3.011310 1.241339 0.000000 4 O 3.011296 1.241339 2.163555 0.000000 Stoichiometry NNaO2 Framework group CS[SG(NNaO2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 -0.000012 -1.775727 0.000000 2 7 0 0.000000 0.425723 0.000000 3 8 0 -1.081769 1.034573 0.000000 4 8 0 1.081786 1.034544 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4998637 4.6270285 3.4459439 Standard basis: 6-311G(d) (5D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 142 primitive gaussians, 84 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 112.8361798994 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 58 22 NBsUse= 80 1.00D-06 NBFU= 58 22 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-02 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (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") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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. Keep R1 ints in memory in canonical form, NReq=7349464. SCF Done: E(RB3LYP) = -367.488765759 A.U. after 13 cycles Convg = 0.4211D-08 -V/T = 2.0024 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 **** Warning!!: The smallest alpha delta epsilon is 0.91833814D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 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=7195326. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 15 vectors produced by pass 0 Test12= 7.14D-15 6.67D-09 XBig12= 1.53D+02 1.16D+01. AX will form 15 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.14D-15 6.67D-09 XBig12= 6.84D+01 3.41D+00. 12 vectors produced by pass 2 Test12= 7.14D-15 6.67D-09 XBig12= 4.96D-01 2.06D-01. 12 vectors produced by pass 3 Test12= 7.14D-15 6.67D-09 XBig12= 6.80D-03 3.00D-02. 12 vectors produced by pass 4 Test12= 7.14D-15 6.67D-09 XBig12= 1.08D-04 2.68D-03. 12 vectors produced by pass 5 Test12= 7.14D-15 6.67D-09 XBig12= 2.15D-07 1.42D-04. 8 vectors produced by pass 6 Test12= 7.14D-15 6.67D-09 XBig12= 3.94D-10 5.43D-06. 3 vectors produced by pass 7 Test12= 7.14D-15 6.67D-09 XBig12= 7.23D-13 2.45D-07. 2 vectors produced by pass 8 Test12= 7.14D-15 6.67D-09 XBig12= 9.45D-16 9.12D-09. Inverted reduced A of dimension 88 with in-core refinement. Isotropic polarizability for W= 0.000000 39.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (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') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -38.50508 -19.07009 -19.07006 -14.41053 -2.26453 Alpha occ. eigenvalues -- -1.20187 -1.20172 -1.19944 -1.11952 -0.95432 Alpha occ. eigenvalues -- -0.55371 -0.43212 -0.42563 -0.42494 -0.23948 Alpha occ. eigenvalues -- -0.22452 -0.18048 Alpha virt. eigenvalues -- -0.08864 -0.01620 -0.01034 0.00775 0.01739 Alpha virt. eigenvalues -- 0.04154 0.05127 0.05430 0.08587 0.30420 Alpha virt. eigenvalues -- 0.31214 0.31624 0.32896 0.32940 0.35920 Alpha virt. eigenvalues -- 0.37481 0.37752 0.47019 0.51903 0.70614 Alpha virt. eigenvalues -- 0.73511 0.78344 0.85056 0.85159 0.87785 Alpha virt. eigenvalues -- 0.87858 0.93786 0.97498 1.07326 1.35209 Alpha virt. eigenvalues -- 1.53368 1.81170 1.90050 1.91703 2.01882 Alpha virt. eigenvalues -- 2.37660 2.38963 2.86941 2.87920 2.88411 Alpha virt. eigenvalues -- 2.92875 3.12565 3.13122 3.40150 3.40698 Alpha virt. eigenvalues -- 3.54212 3.72839 3.79616 4.09053 4.37357 Alpha virt. eigenvalues -- 4.38805 4.43331 4.56044 4.87199 4.89949 Alpha virt. eigenvalues -- 4.89959 4.99150 5.43715 6.04602 35.33953 Alpha virt. eigenvalues -- 49.83122 49.95645 96.16201 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -38.50508 -19.07009 -19.07006 -14.41053 -2.26453 1 1 Na 1S 0.37846 0.00000 0.00000 0.00000 -0.09661 2 2S 0.68539 0.00000 0.00000 0.00001 -0.27555 3 3S 0.00573 0.00000 0.00000 -0.00002 0.64744 4 4S -0.00329 0.00000 -0.00002 -0.00015 0.46294 5 5S 0.00094 0.00000 0.00076 0.00216 0.03329 6 6S -0.00050 0.00000 -0.00004 -0.00048 -0.01643 7 7PX 0.00000 -0.00004 0.00000 0.00000 0.00000 8 7PY -0.00018 0.00000 0.00002 0.00005 -0.00758 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00014 0.00000 0.00000 0.00000 11 8PY 0.00008 0.00000 -0.00007 -0.00023 -0.01239 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 -0.00055 0.00000 0.00000 0.00000 14 9PY -0.00019 0.00000 0.00046 0.00132 -0.00683 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00010 0.00000 0.00000 0.00000 17 10PY 0.00016 0.00000 0.00053 0.00120 0.00323 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PY -0.00006 0.00000 -0.00005 -0.00031 -0.00110 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 12D 0 -0.00001 0.00000 -0.00033 -0.00054 0.00072 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 -0.00031 -0.00100 0.00163 26 12D-2 0.00000 -0.00051 0.00000 0.00000 0.00000 27 2 N 1S 0.00000 0.00000 0.00001 0.55743 -0.00024 28 2S 0.00000 0.00000 0.00013 0.46606 -0.00033 29 2PX 0.00000 0.00059 0.00000 0.00000 0.00000 30 2PY -0.00006 0.00000 0.00026 0.00155 -0.00077 31 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3S 0.00004 0.00000 -0.00033 0.01351 0.00077 33 3PX 0.00000 -0.00139 0.00001 0.00000 0.00000 34 3PY 0.00021 0.00000 -0.00063 -0.00025 0.00212 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4S -0.00039 0.00003 0.00530 -0.00684 -0.00467 37 4PX 0.00000 0.00534 -0.00003 0.00000 0.00000 38 4PY -0.00055 0.00002 0.00334 0.00167 -0.01380 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 5D 0 0.00002 0.00000 0.00022 -0.00044 -0.00023 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 5D+2 0.00001 0.00000 -0.00028 0.00061 -0.00066 44 5D-2 0.00000 -0.00067 0.00000 0.00000 0.00000 45 3 O 1S 0.00000 -0.38789 0.39174 -0.00003 -0.00002 46 2S 0.00000 -0.33058 0.33393 0.00003 -0.00002 47 2PX 0.00001 -0.00067 0.00080 0.00030 0.00005 48 2PY 0.00002 0.00036 -0.00040 -0.00017 0.00019 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S -0.00001 -0.00918 0.00886 -0.00007 0.00000 51 3PX -0.00002 -0.00060 0.00011 -0.00074 -0.00016 52 3PY -0.00007 0.00033 -0.00015 0.00041 -0.00115 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4S 0.00022 0.00673 -0.00599 0.00020 0.00437 55 4PX 0.00015 0.00178 -0.00183 0.00006 0.00327 56 4PY 0.00017 -0.00154 0.00054 -0.00016 0.00401 57 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D 0 0.00001 0.00009 -0.00007 0.00036 0.00006 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00001 -0.00019 -0.00006 -0.00027 0.00023 62 5D-2 0.00002 0.00015 -0.00007 0.00050 0.00015 63 4 O 1S 0.00000 0.39173 0.38789 -0.00003 -0.00002 64 2S 0.00000 0.33386 0.33065 0.00003 -0.00002 65 2PX -0.00001 -0.00068 -0.00079 -0.00030 -0.00005 66 2PY 0.00002 -0.00036 -0.00039 -0.00017 0.00019 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S -0.00001 0.00926 0.00876 -0.00007 0.00000 69 3PX 0.00002 -0.00060 -0.00010 0.00074 0.00016 70 3PY -0.00007 -0.00033 -0.00014 0.00041 -0.00115 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4S 0.00022 -0.00679 -0.00592 0.00020 0.00437 73 4PX -0.00015 0.00180 0.00181 -0.00006 -0.00327 74 4PY 0.00017 0.00154 0.00053 -0.00016 0.00401 75 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D 0 0.00001 -0.00009 -0.00007 0.00036 0.00006 77 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 79 5D+2 0.00001 0.00019 -0.00006 -0.00027 0.00023 80 5D-2 -0.00002 0.00015 0.00007 -0.00050 -0.00015 6 7 8 9 10 O O O O O Eigenvalues -- -1.20187 -1.20172 -1.19944 -1.11952 -0.95432 1 1 Na 1S 0.00000 0.00000 -0.00196 0.00082 0.00000 2 2S 0.00000 0.00000 -0.00575 0.00242 0.00000 3 3S 0.00000 0.00000 0.01623 -0.00692 0.00000 4 4S 0.00000 0.00000 0.00478 -0.00289 0.00000 5 5S 0.00000 0.00000 -0.00147 -0.00895 0.00000 6 6S 0.00000 0.00000 -0.00033 0.00105 0.00000 7 7PX 0.00000 0.47386 0.00000 0.00000 0.00434 8 7PY 0.00000 0.00000 0.47227 -0.03950 0.00000 9 7PZ 0.47381 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.63482 0.00000 0.00000 0.00611 11 8PY 0.00000 0.00000 0.63083 -0.05219 0.00000 12 8PZ 0.63476 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.06414 0.00000 0.00000 -0.00221 14 9PY 0.00000 0.00000 0.06657 -0.00917 0.00000 15 9PZ 0.06431 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 -0.00797 0.00000 0.00000 0.00018 17 10PY 0.00000 0.00000 -0.00899 -0.00890 0.00000 18 10PZ -0.00781 0.00000 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00322 0.00000 0.00000 -0.00137 20 11PY 0.00000 0.00000 0.00308 0.00262 0.00000 21 11PZ 0.00319 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00144 0.00265 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 -0.00402 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00228 0.00385 0.00000 26 12D-2 0.00000 -0.00405 0.00000 0.00000 -0.00254 27 2 N 1S 0.00000 0.00000 -0.00791 -0.08565 0.00000 28 2S 0.00000 0.00000 -0.01244 -0.13477 0.00000 29 2PX 0.00000 0.00098 0.00000 0.00000 -0.13464 30 2PY 0.00000 0.00000 -0.00039 0.05677 0.00000 31 2PZ 0.00059 0.00000 0.00000 0.00000 0.00000 32 3S 0.00000 0.00000 0.03483 0.38711 0.00000 33 3PX 0.00000 0.00158 0.00000 0.00000 -0.20292 34 3PY 0.00000 0.00000 -0.00288 0.09392 0.00000 35 3PZ 0.00093 0.00000 0.00000 0.00000 0.00000 36 4S 0.00000 0.00000 0.01890 0.15462 0.00000 37 4PX 0.00000 0.00001 0.00000 0.00000 -0.02853 38 4PY 0.00000 0.00000 0.00360 -0.00859 0.00000 39 4PZ 0.00106 0.00000 0.00000 0.00000 0.00000 40 5D 0 0.00000 0.00000 -0.00183 -0.01600 0.00000 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 -0.00048 0.00000 0.00000 0.00000 0.00000 43 5D+2 0.00000 0.00000 -0.00070 0.01093 0.00000 44 5D-2 0.00000 -0.00045 0.00000 0.00000 -0.03157 45 3 O 1S 0.00000 0.00032 -0.00385 -0.06250 -0.08050 46 2S 0.00000 0.00051 -0.00616 -0.09984 -0.12890 47 2PX 0.00000 -0.00015 0.00321 0.05199 0.04116 48 2PY 0.00000 0.00029 -0.00202 -0.02475 -0.03172 49 2PZ 0.00010 0.00000 0.00000 0.00000 0.00000 50 3S 0.00000 -0.00125 0.01794 0.29063 0.37794 51 3PX 0.00000 -0.00042 0.00536 0.08054 0.06144 52 3PY 0.00000 0.00028 -0.00312 -0.03783 -0.04756 53 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 54 4S 0.00000 -0.00182 0.00764 0.17273 0.27013 55 4PX 0.00000 0.00011 -0.00039 0.02845 0.02868 56 4PY 0.00000 0.00072 -0.00136 -0.01227 -0.02437 57 4PZ 0.00020 0.00000 0.00000 0.00000 0.00000 58 5D 0 0.00000 0.00006 -0.00047 -0.00599 -0.00396 59 5D+1 0.00002 0.00000 0.00000 0.00000 0.00000 60 5D-1 -0.00003 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00000 -0.00002 0.00038 0.00830 0.00276 62 5D-2 0.00000 0.00008 -0.00086 -0.00958 -0.00966 63 4 O 1S 0.00000 -0.00032 -0.00385 -0.06250 0.08050 64 2S 0.00000 -0.00051 -0.00616 -0.09984 0.12890 65 2PX 0.00000 -0.00015 -0.00321 -0.05200 0.04116 66 2PY 0.00000 -0.00029 -0.00202 -0.02475 0.03172 67 2PZ 0.00010 0.00000 0.00000 0.00000 0.00000 68 3S 0.00000 0.00125 0.01794 0.29063 -0.37794 69 3PX 0.00000 -0.00042 -0.00536 -0.08054 0.06144 70 3PY 0.00000 -0.00028 -0.00312 -0.03783 0.04756 71 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 72 4S 0.00000 0.00182 0.00764 0.17273 -0.27013 73 4PX 0.00000 0.00011 0.00039 -0.02845 0.02868 74 4PY 0.00000 -0.00072 -0.00136 -0.01226 0.02437 75 4PZ 0.00020 0.00000 0.00000 0.00000 0.00000 76 5D 0 0.00000 -0.00006 -0.00047 -0.00599 0.00396 77 5D+1 -0.00002 0.00000 0.00000 0.00000 0.00000 78 5D-1 -0.00003 0.00000 0.00000 0.00000 0.00000 79 5D+2 0.00000 0.00002 0.00038 0.00830 -0.00276 80 5D-2 0.00000 0.00008 0.00086 0.00958 -0.00966 11 12 13 14 15 O O O O O Eigenvalues -- -0.55371 -0.43212 -0.42563 -0.42494 -0.23948 1 1 Na 1S 0.00266 -0.00427 0.00000 0.00000 0.00000 2 2S 0.00793 -0.01266 0.00000 0.00000 0.00000 3 3S -0.02388 0.03729 0.00000 0.00000 0.00000 4 4S -0.01590 0.03337 0.00000 0.00000 0.00000 5 5S 0.03279 -0.06575 0.00000 0.00000 0.00000 6 6S -0.02996 -0.01778 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 -0.00394 0.00000 8 7PY -0.02488 0.03141 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 -0.00795 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 -0.00595 0.00000 11 8PY -0.03253 0.04182 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 -0.01050 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00761 0.00000 14 9PY -0.00017 -0.00181 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00360 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 -0.00451 0.00000 17 10PY -0.00594 -0.04690 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.01904 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 -0.01367 0.00000 20 11PY -0.01376 0.00092 0.00000 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00545 0.00000 0.00000 22 12D 0 0.00342 0.00806 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.01539 24 12D-1 0.00000 0.00000 0.00721 0.00000 0.00000 25 12D+2 0.00060 0.00586 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00223 0.00000 27 2 N 1S -0.08214 0.01021 0.00000 0.00000 0.00000 28 2S -0.13186 0.01577 0.00000 0.00000 0.00000 29 2PX 0.00000 0.00000 0.00000 0.16901 0.00000 30 2PY -0.05398 0.19975 0.00000 0.00000 0.00000 31 2PZ 0.00000 0.00000 0.20578 0.00000 0.00000 32 3S 0.40194 -0.02907 0.00000 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.26677 0.00000 34 3PY -0.06403 0.29966 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.31030 0.00000 0.00000 36 4S 0.37693 -0.07870 0.00000 0.00000 0.00000 37 4PX 0.00000 0.00000 0.00000 0.11823 0.00000 38 4PY -0.08843 0.23998 0.00000 0.00000 0.00000 39 4PZ 0.00000 0.00000 0.25643 0.00000 0.00000 40 5D 0 0.00152 -0.00906 0.00000 0.00000 0.00000 41 5D+1 0.00000 0.00000 0.00000 0.00000 -0.04590 42 5D-1 0.00000 0.00000 0.02473 0.00000 0.00000 43 5D+2 0.00513 -0.02566 0.00000 0.00000 0.00000 44 5D-2 0.00000 0.00000 0.00000 0.01662 0.00000 45 3 O 1S 0.06086 0.01807 0.00000 -0.03979 0.00000 46 2S 0.09837 0.02900 0.00000 -0.06434 0.00000 47 2PX 0.07022 0.12570 0.00000 -0.12550 0.00000 48 2PY -0.06217 0.06297 0.00000 0.11188 0.00000 49 2PZ 0.00000 0.00000 0.13690 0.00000 0.21940 50 3S -0.29104 -0.07983 0.00000 0.18492 0.00000 51 3PX 0.09481 0.18154 0.00000 -0.17159 0.00000 52 3PY -0.08723 0.09300 0.00000 0.15850 0.00000 53 3PZ 0.00000 0.00000 0.20203 0.00000 0.31170 54 4S -0.33728 -0.15473 0.00000 0.28151 0.00000 55 4PX 0.05885 0.12006 0.00000 -0.13096 0.00000 56 4PY -0.04638 0.07567 0.00000 0.11592 0.00000 57 4PZ 0.00000 0.00000 0.15415 0.00000 0.33972 58 5D 0 -0.00522 -0.00481 0.00000 0.00816 0.00000 59 5D+1 0.00000 0.00000 0.01795 0.00000 0.01216 60 5D-1 0.00000 0.00000 -0.00986 0.00000 -0.00832 61 5D+2 0.00097 0.01723 0.00000 -0.00087 0.00000 62 5D-2 -0.00853 0.00193 0.00000 0.01352 0.00000 63 4 O 1S 0.06086 0.01807 0.00000 0.03979 0.00000 64 2S 0.09837 0.02900 0.00000 0.06434 0.00000 65 2PX -0.07022 -0.12570 0.00000 -0.12551 0.00000 66 2PY -0.06217 0.06297 0.00000 -0.11188 0.00000 67 2PZ 0.00000 0.00000 0.13690 0.00000 -0.21940 68 3S -0.29104 -0.07983 0.00000 -0.18492 0.00000 69 3PX -0.09482 -0.18154 0.00000 -0.17159 0.00000 70 3PY -0.08723 0.09300 0.00000 -0.15849 0.00000 71 3PZ 0.00000 0.00000 0.20203 0.00000 -0.31170 72 4S -0.33729 -0.15473 0.00000 -0.28151 0.00000 73 4PX -0.05885 -0.12006 0.00000 -0.13096 0.00000 74 4PY -0.04638 0.07568 0.00000 -0.11592 0.00000 75 4PZ 0.00000 0.00000 0.15415 0.00000 -0.33972 76 5D 0 -0.00522 -0.00481 0.00000 -0.00816 0.00000 77 5D+1 0.00000 0.00000 -0.01795 0.00000 0.01216 78 5D-1 0.00000 0.00000 -0.00985 0.00000 0.00832 79 5D+2 0.00097 0.01723 0.00000 0.00087 0.00000 80 5D-2 0.00853 -0.00193 0.00000 0.01352 0.00000 16 17 18 19 20 O O V V V Eigenvalues -- -0.22452 -0.18048 -0.08864 -0.01620 -0.01034 1 1 Na 1S 0.00000 0.00752 0.01427 0.00000 0.00000 2 2S 0.00000 0.02258 0.04228 0.00000 0.00000 3 3S 0.00000 -0.07027 -0.12404 0.00000 0.00000 4 4S 0.00000 -0.06028 -0.15812 0.00000 0.00000 5 5S 0.00000 0.23487 0.63525 0.00000 0.00000 6 6S 0.00000 0.02801 0.33520 0.00000 0.00000 7 7PX -0.01061 0.00000 0.00000 0.00000 -0.05522 8 7PY 0.00000 -0.02688 0.04967 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 -0.06158 0.00000 10 8PX -0.01497 0.00000 0.00000 0.00000 -0.08218 11 8PY 0.00000 -0.03684 0.07470 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 -0.09196 0.00000 13 9PX 0.01172 0.00000 0.00000 0.00000 0.10375 14 9PY 0.00000 0.02573 -0.09864 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.11570 0.00000 16 10PX 0.08816 0.00000 0.00000 0.00000 0.42512 17 10PY 0.00000 -0.01888 -0.29761 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.51650 0.00000 19 11PX 0.00313 0.00000 0.00000 0.00000 0.61917 20 11PY 0.00000 0.07063 -0.07937 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.47423 0.00000 22 12D 0 0.00000 0.00509 0.00006 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 -0.02675 0.00000 25 12D+2 0.00000 -0.02476 -0.00113 0.00000 0.00000 26 12D-2 0.02679 0.00000 0.00000 0.00000 -0.05361 27 2 N 1S 0.00000 -0.02489 0.01474 0.00000 0.00000 28 2S 0.00000 -0.03937 0.02388 0.00000 0.00000 29 2PX -0.01505 0.00000 0.00000 0.00000 0.00415 30 2PY 0.00000 -0.13813 0.05902 0.00000 0.00000 31 2PZ 0.00000 0.00000 0.00000 0.03561 0.00000 32 3S 0.00000 0.08979 -0.06967 0.00000 0.00000 33 3PX -0.03385 0.00000 0.00000 0.00000 0.00900 34 3PY 0.00000 -0.20220 0.08598 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.05752 0.00000 36 4S 0.00000 0.38573 -0.16782 0.00000 0.00000 37 4PX 0.08903 0.00000 0.00000 0.00000 -0.00436 38 4PY 0.00000 -0.15485 0.08011 0.00000 0.00000 39 4PZ 0.00000 0.00000 0.00000 0.07230 0.00000 40 5D 0 0.00000 0.01338 -0.00461 0.00000 0.00000 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 0.00000 -0.01046 0.00000 43 5D+2 0.00000 -0.03936 0.00275 0.00000 0.00000 44 5D-2 -0.03885 0.00000 0.00000 0.00000 0.00053 45 3 O 1S -0.00409 0.00734 -0.00065 0.00000 -0.00563 46 2S -0.00680 0.01228 -0.00111 0.00000 -0.00913 47 2PX 0.15500 0.01005 0.00911 0.00000 -0.02627 48 2PY 0.16067 0.19355 -0.03340 0.00000 -0.02643 49 2PZ 0.00000 0.00000 0.00000 -0.06214 0.00000 50 3S 0.02651 -0.04499 0.00471 0.00000 0.02660 51 3PX 0.22023 0.00738 0.01466 0.00000 -0.03161 52 3PY 0.23112 0.26993 -0.04699 0.00000 -0.03884 53 3PZ 0.00000 0.00000 0.00000 -0.08386 0.00000 54 4S 0.05488 -0.07270 0.00916 0.00000 0.06899 55 4PX 0.23721 0.02221 0.01210 0.00000 -0.05964 56 4PY 0.22822 0.32845 -0.05986 0.00000 -0.04313 57 4PZ 0.00000 0.00000 0.00000 -0.12581 0.00000 58 5D 0 -0.00011 0.00279 -0.00069 0.00000 0.00028 59 5D+1 0.00000 0.00000 0.00000 -0.00136 0.00000 60 5D-1 0.00000 0.00000 0.00000 -0.00064 0.00000 61 5D+2 0.01274 0.00057 0.00164 0.00000 -0.00135 62 5D-2 0.00339 0.00744 0.00017 0.00000 -0.00119 63 4 O 1S 0.00409 0.00734 -0.00065 0.00000 0.00563 64 2S 0.00680 0.01228 -0.00111 0.00000 0.00913 65 2PX 0.15500 -0.01005 -0.00912 0.00000 -0.02627 66 2PY -0.16068 0.19355 -0.03339 0.00000 0.02643 67 2PZ 0.00000 0.00000 0.00000 -0.06214 0.00000 68 3S -0.02651 -0.04499 0.00471 0.00000 -0.02660 69 3PX 0.22023 -0.00737 -0.01466 0.00000 -0.03161 70 3PY -0.23113 0.26993 -0.04699 0.00000 0.03884 71 3PZ 0.00000 0.00000 0.00000 -0.08386 0.00000 72 4S -0.05488 -0.07270 0.00916 0.00000 -0.06899 73 4PX 0.23720 -0.02220 -0.01210 0.00000 -0.05964 74 4PY -0.22823 0.32845 -0.05986 0.00000 0.04314 75 4PZ 0.00000 0.00000 0.00000 -0.12581 0.00000 76 5D 0 0.00011 0.00279 -0.00069 0.00000 -0.00028 77 5D+1 0.00000 0.00000 0.00000 0.00136 0.00000 78 5D-1 0.00000 0.00000 0.00000 -0.00064 0.00000 79 5D+2 -0.01274 0.00057 0.00164 0.00000 0.00135 80 5D-2 0.00339 -0.00744 -0.00017 0.00000 -0.00119 21 22 23 24 25 V V V V V Eigenvalues -- 0.00775 0.01739 0.04154 0.05127 0.05430 1 1 Na 1S 0.00000 0.00837 -0.00868 0.00000 0.00000 2 2S 0.00000 0.02459 -0.02528 0.00000 0.00000 3 3S 0.00000 -0.06961 0.06818 0.00000 0.00000 4 4S 0.00000 -0.11189 0.13562 0.00000 0.00000 5 5S 0.00000 0.84256 -1.63562 0.00000 0.00000 6 6S 0.00000 -0.52904 1.91424 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 -0.06848 0.00000 8 7PY 0.00000 0.00772 -0.04094 0.00000 0.00000 9 7PZ 0.01583 0.00000 0.00000 0.00000 -0.06031 10 8PX 0.00000 0.00000 0.00000 -0.09480 0.00000 11 8PY 0.00000 0.01093 -0.05483 0.00000 0.00000 12 8PZ 0.02322 0.00000 0.00000 0.00000 -0.08291 13 9PX 0.00000 0.00000 0.00000 0.07656 0.00000 14 9PY 0.00000 -0.01988 0.03074 0.00000 0.00000 15 9PZ -0.03241 0.00000 0.00000 0.00000 0.05757 16 10PX 0.00000 0.00000 0.00000 1.29872 0.00000 17 10PY 0.00000 -0.21356 0.59138 -0.00001 0.00000 18 10PZ -0.21724 0.00000 0.00000 0.00000 1.25797 19 11PX 0.00000 0.00001 0.00000 -1.29395 0.00000 20 11PY 0.00000 1.09535 -0.04405 0.00001 0.00000 21 11PZ 0.54986 0.00000 0.00000 0.00000 -1.23666 22 12D 0 0.00000 0.03165 0.06400 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 -0.05944 0.00000 0.00000 0.00000 -0.07350 25 12D+2 0.00000 0.04756 0.09219 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 -0.05949 0.00000 27 2 N 1S 0.00000 0.01158 0.00346 0.00000 0.00000 28 2S 0.00000 0.01865 0.00533 0.00000 0.00000 29 2PX 0.00000 0.00000 0.00000 -0.00766 0.00000 30 2PY 0.00000 0.04991 0.02508 0.00000 0.00000 31 2PZ -0.21909 0.00000 0.00000 0.00000 -0.09804 32 3S 0.00000 -0.05241 -0.01021 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 -0.00877 0.00000 34 3PY 0.00000 0.07306 0.05604 0.00000 0.00000 35 3PZ -0.33039 0.00000 0.00000 0.00000 -0.14086 36 4S 0.00000 -0.22236 -0.19257 0.00000 0.00000 37 4PX 0.00000 0.00000 0.00000 0.00372 0.00000 38 4PY 0.00000 0.05459 -0.08747 0.00000 0.00000 39 4PZ -0.43535 0.00000 0.00000 0.00000 -0.21974 40 5D 0 0.00000 0.00013 0.00795 0.00000 0.00000 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.01091 0.00000 0.00000 0.00000 -0.00229 43 5D+2 0.00000 -0.00131 -0.00394 0.00000 0.00000 44 5D-2 0.00000 0.00000 0.00000 -0.00366 0.00000 45 3 O 1S 0.00000 0.00662 0.01141 -0.00054 0.00000 46 2S 0.00000 0.01074 0.01851 -0.00081 0.00000 47 2PX 0.00000 0.01014 0.00755 -0.00591 0.00000 48 2PY 0.00000 -0.02894 -0.00843 -0.02205 0.00000 49 2PZ 0.15751 0.00000 0.00000 0.00000 0.05665 50 3S 0.00000 -0.03207 -0.05531 0.00123 0.00000 51 3PX 0.00000 0.01243 0.00346 -0.00674 0.00000 52 3PY 0.00000 -0.03425 -0.01013 -0.02900 0.00000 53 3PZ 0.21459 0.00000 0.00000 0.00000 0.07765 54 4S 0.00000 -0.06823 -0.11819 0.02382 0.00000 55 4PX 0.00000 0.03537 0.06545 -0.01508 0.00000 56 4PY 0.00000 -0.07614 -0.01792 -0.04957 0.00000 57 4PZ 0.32864 0.00000 0.00000 0.00000 0.12238 58 5D 0 0.00000 -0.00025 0.00105 -0.00024 0.00000 59 5D+1 -0.00570 0.00000 0.00000 0.00000 -0.00349 60 5D-1 0.00458 0.00000 0.00000 0.00000 0.00110 61 5D+2 0.00000 0.00149 0.00228 0.00031 0.00000 62 5D-2 0.00000 0.00047 0.00155 -0.00220 0.00000 63 4 O 1S 0.00000 0.00662 0.01141 0.00054 0.00000 64 2S 0.00000 0.01074 0.01851 0.00081 0.00000 65 2PX 0.00000 -0.01014 -0.00755 -0.00591 0.00000 66 2PY 0.00000 -0.02893 -0.00843 0.02205 0.00000 67 2PZ 0.15751 0.00000 0.00000 0.00000 0.05665 68 3S 0.00000 -0.03207 -0.05531 -0.00123 0.00000 69 3PX 0.00000 -0.01243 -0.00346 -0.00674 0.00000 70 3PY 0.00000 -0.03425 -0.01013 0.02900 0.00000 71 3PZ 0.21459 0.00000 0.00000 0.00000 0.07765 72 4S 0.00000 -0.06823 -0.11819 -0.02382 0.00000 73 4PX 0.00000 -0.03537 -0.06545 -0.01508 0.00000 74 4PY 0.00000 -0.07614 -0.01792 0.04957 0.00000 75 4PZ 0.32864 0.00000 0.00000 0.00000 0.12237 76 5D 0 0.00000 -0.00025 0.00105 0.00024 0.00000 77 5D+1 0.00570 0.00000 0.00000 0.00000 0.00349 78 5D-1 0.00458 0.00000 0.00000 0.00000 0.00110 79 5D+2 0.00000 0.00149 0.00228 -0.00031 0.00000 80 5D-2 0.00000 -0.00047 -0.00155 -0.00220 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.08587 0.30420 0.31214 0.31624 0.32896 1 1 Na 1S 0.01099 0.00000 -0.00065 0.00000 0.00000 2 2S 0.03229 0.00000 -0.00218 0.00000 0.00000 3 3S -0.09154 0.00000 0.01008 0.00000 0.00000 4 4S -0.15369 0.00000 -0.01155 0.00000 0.00000 5 5S 1.24905 0.00000 0.20262 0.00000 0.00000 6 6S -0.84074 0.00000 -0.11763 0.00000 0.00000 7 7PX 0.00000 -0.02858 0.00000 0.00000 0.00000 8 7PY -0.03800 0.00000 0.05222 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.04743 10 8PX 0.00000 -0.04821 0.00000 0.00000 0.00000 11 8PY -0.04584 0.00000 0.09162 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.09456 13 9PX 0.00000 0.15552 -0.00001 0.00000 0.00000 14 9PY -0.04717 0.00000 -0.29659 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.39681 16 10PX 0.00001 -0.13165 0.00001 0.00000 0.00000 17 10PY 1.46155 0.00000 0.41786 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.48147 19 11PX -0.00001 0.03885 0.00000 0.00000 0.00000 20 11PY -0.99907 0.00000 -0.21637 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.21958 22 12D 0 0.07390 0.00002 0.61359 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.99762 0.00001 24 12D-1 0.00000 0.00000 0.00000 -0.00001 0.96004 25 12D+2 0.10587 -0.00001 -0.62714 0.00000 0.00000 26 12D-2 0.00000 0.76714 -0.00001 0.00000 0.00000 27 2 N 1S 0.02358 0.00000 -0.02424 0.00000 0.00000 28 2S 0.03765 0.00000 -0.04010 0.00000 0.00000 29 2PX 0.00000 0.08373 0.00000 0.00000 0.00000 30 2PY 0.05376 0.00000 0.06726 0.00000 0.00000 31 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09835 32 3S -0.10068 0.00000 0.11102 0.00000 0.00000 33 3PX 0.00000 0.09121 0.00000 0.00000 0.00000 34 3PY 0.06338 0.00000 0.10189 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 -0.19588 36 4S -0.48250 0.00002 0.83057 0.00000 0.00000 37 4PX 0.00000 0.71666 -0.00001 0.00000 0.00000 38 4PY 0.10631 0.00000 0.59158 0.00000 0.00000 39 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09547 40 5D 0 -0.00192 0.00000 0.02373 0.00000 0.00000 41 5D+1 0.00000 0.00000 0.00000 0.00440 0.00000 42 5D-1 0.00000 0.00000 0.00000 0.00000 -0.02808 43 5D+2 -0.00947 0.00000 -0.00319 0.00000 0.00000 44 5D-2 0.00000 -0.04109 0.00000 0.00000 0.00000 45 3 O 1S -0.00205 -0.02195 0.01479 0.00000 0.00000 46 2S -0.00370 -0.03729 0.02367 0.00000 0.00000 47 2PX 0.01708 0.02238 -0.07013 0.00000 0.00000 48 2PY 0.00683 -0.08737 0.00208 0.00000 0.00000 49 2PZ 0.00000 0.00000 0.00000 0.01536 0.00578 50 3S 0.01680 0.13965 -0.05309 0.00000 0.00000 51 3PX 0.02460 0.01511 -0.09548 0.00000 0.00000 52 3PY 0.00512 -0.13373 -0.00063 0.00000 0.00000 53 3PZ 0.00000 0.00000 0.00000 0.03583 -0.01000 54 4S -0.00532 0.42783 -0.53049 0.00000 0.00000 55 4PX 0.05774 0.21197 -0.37077 0.00000 0.00000 56 4PY 0.01302 -0.23018 0.07892 0.00000 0.00000 57 4PZ 0.00000 0.00000 0.00000 -0.01582 0.06575 58 5D 0 0.00030 0.00486 0.00315 0.00000 0.00000 59 5D+1 0.00000 0.00000 0.00000 0.00085 -0.00933 60 5D-1 0.00000 0.00000 0.00000 0.00215 0.00040 61 5D+2 0.00219 0.00578 0.00550 0.00000 0.00000 62 5D-2 0.00361 0.00236 -0.00077 0.00000 0.00000 63 4 O 1S -0.00205 0.02195 0.01479 0.00000 0.00000 64 2S -0.00370 0.03729 0.02367 0.00000 0.00000 65 2PX -0.01708 0.02239 0.07013 0.00000 0.00000 66 2PY 0.00683 0.08737 0.00207 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 -0.01536 0.00578 68 3S 0.01680 -0.13965 -0.05308 0.00000 0.00000 69 3PX -0.02460 0.01511 0.09548 0.00000 0.00000 70 3PY 0.00512 0.13373 -0.00064 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 -0.03584 -0.01000 72 4S -0.00532 -0.42786 -0.53047 0.00000 0.00000 73 4PX -0.05774 0.21200 0.37076 0.00000 0.00000 74 4PY 0.01302 0.23018 0.07889 0.00000 0.00000 75 4PZ 0.00000 0.00000 0.00000 0.01582 0.06575 76 5D 0 0.00030 -0.00486 0.00315 0.00000 0.00000 77 5D+1 0.00000 0.00000 0.00000 0.00085 0.00933 78 5D-1 0.00000 0.00000 0.00000 -0.00215 0.00040 79 5D+2 0.00219 -0.00578 0.00550 0.00000 0.00000 80 5D-2 -0.00361 0.00236 0.00077 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 0.32940 0.35920 0.37481 0.37752 0.47019 1 1 Na 1S -0.00049 0.00000 -0.00098 0.00000 0.00000 2 2S -0.00189 0.00000 -0.00279 0.00000 0.00000 3 3S 0.01229 0.00000 0.00636 0.00000 0.00000 4 4S -0.03326 0.00000 0.02873 0.00000 0.00000 5 5S 0.42616 0.00000 -0.06016 0.00000 0.00000 6 6S -0.16837 0.00000 -0.22650 0.00000 0.00000 7 7PX 0.00000 0.16277 0.00000 0.00000 0.07510 8 7PY 0.08887 0.00000 -0.06500 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 -0.17750 0.00000 10 8PX 0.00000 0.30703 -0.00001 0.00000 0.14656 11 8PY 0.15104 0.00000 -0.11589 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 -0.33670 0.00000 13 9PX -0.00001 -1.22887 0.00002 0.00000 -0.63582 14 9PY -0.49239 0.00002 0.50346 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 1.35468 0.00000 16 10PX 0.00001 1.25924 -0.00003 0.00000 0.33196 17 10PY 0.88315 -0.00002 -0.91369 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 -1.17882 0.00000 19 11PX 0.00000 -0.53441 0.00001 0.00000 -0.19921 20 11PY -0.41743 0.00001 0.26471 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.51808 0.00000 22 12D 0 -0.72584 0.00001 0.29319 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.24390 0.00000 25 12D+2 -0.21540 0.00002 0.67979 0.00000 -0.00001 26 12D-2 0.00001 0.43561 -0.00002 0.00000 -0.55464 27 2 N 1S -0.03739 0.00000 -0.05777 0.00000 0.00000 28 2S -0.06314 0.00000 -0.09608 0.00000 0.00000 29 2PX 0.00000 -0.06349 0.00000 0.00000 0.28013 30 2PY 0.09233 0.00000 0.15054 0.00000 0.00000 31 2PZ 0.00000 0.00000 0.00000 -0.06027 0.00000 32 3S 0.21408 0.00000 0.29116 0.00000 0.00000 33 3PX 0.00000 -0.07322 0.00000 0.00000 0.51826 34 3PY 0.10977 0.00000 0.29814 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 -0.14008 0.00000 36 4S 0.92904 0.00002 1.83187 0.00000 0.00000 37 4PX 0.00001 -0.87143 0.00002 0.00000 1.56783 38 4PY 0.98528 0.00001 0.33005 0.00000 -0.00002 39 4PZ 0.00000 0.00000 0.00000 0.08641 0.00000 40 5D 0 0.03077 0.00000 0.01911 0.00000 0.00000 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 0.00000 -0.02329 0.00000 43 5D+2 -0.01596 0.00000 -0.03028 0.00000 0.00000 44 5D-2 0.00000 0.00793 0.00000 0.00000 -0.02782 45 3 O 1S 0.02927 0.00596 0.02218 0.00000 -0.03562 46 2S 0.04851 0.00901 0.03656 0.00000 -0.05866 47 2PX -0.08743 -0.03425 -0.13355 0.00000 0.08521 48 2PY 0.02888 0.01742 0.02368 0.00000 -0.07568 49 2PZ 0.00000 0.00000 0.00000 0.02047 0.00000 50 3S -0.15147 -0.00465 -0.10392 0.00000 0.16295 51 3PX -0.10535 -0.05148 -0.17814 0.00000 0.09907 52 3PY 0.04752 0.01761 0.03955 0.00000 -0.05994 53 3PZ 0.00000 0.00000 0.00000 0.03081 0.00000 54 4S -0.73227 -0.50212 -0.57104 0.00000 1.11727 55 4PX -0.52472 -0.22956 -0.57017 0.00000 0.61801 56 4PY 0.08265 0.21180 0.15917 0.00000 -0.61484 57 4PZ 0.00000 0.00000 0.00000 0.01433 0.00000 58 5D 0 0.00093 -0.00115 -0.00467 0.00000 0.00872 59 5D+1 0.00000 0.00000 0.00000 -0.00522 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00195 0.00000 61 5D+2 0.00651 -0.00236 0.01642 0.00000 0.00411 62 5D-2 0.00047 -0.00389 -0.00555 0.00000 0.01917 63 4 O 1S 0.02927 -0.00595 0.02218 0.00000 0.03562 64 2S 0.04852 -0.00901 0.03656 0.00000 0.05866 65 2PX 0.08743 -0.03425 0.13355 0.00000 0.08521 66 2PY 0.02888 -0.01742 0.02368 0.00000 0.07568 67 2PZ 0.00000 0.00000 0.00000 0.02047 0.00000 68 3S -0.15147 0.00465 -0.10392 0.00000 -0.16295 69 3PX 0.10535 -0.05148 0.17814 0.00000 0.09907 70 3PY 0.04752 -0.01761 0.03954 0.00000 0.05994 71 3PZ 0.00000 0.00000 0.00000 0.03081 0.00000 72 4S -0.73226 0.50211 -0.57105 0.00000 -1.11728 73 4PX 0.52472 -0.22956 0.57018 0.00000 0.61803 74 4PY 0.08264 -0.21179 0.15916 0.00000 0.61482 75 4PZ 0.00000 0.00000 0.00000 0.01433 0.00000 76 5D 0 0.00093 0.00115 -0.00467 0.00000 -0.00872 77 5D+1 0.00000 0.00000 0.00000 0.00522 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00195 0.00000 79 5D+2 0.00651 0.00236 0.01642 0.00000 -0.00410 80 5D-2 -0.00047 -0.00389 0.00555 0.00000 0.01917 36 37 38 39 40 V V V V V Eigenvalues -- 0.51903 0.70614 0.73511 0.78344 0.85056 1 1 Na 1S 0.00170 0.00000 -0.00538 0.00000 -0.00171 2 2S 0.00392 0.00000 -0.01800 0.00000 -0.00580 3 3S 0.00440 0.00000 0.08529 -0.00001 0.02865 4 4S -0.10330 0.00000 -0.05877 0.00000 -0.02235 5 5S 0.91580 0.00000 0.60226 -0.00002 0.38116 6 6S -0.42968 0.00000 -0.45946 0.00001 -0.41159 7 7PX 0.00000 0.00000 0.00000 0.03264 0.00000 8 7PY -0.14983 0.00000 -0.00967 0.00000 -0.01120 9 7PZ 0.00000 0.01397 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.06687 -0.00001 11 8PY -0.29164 0.00000 -0.04233 0.00000 -0.02293 12 8PZ 0.00000 0.02781 0.00000 0.00000 0.00000 13 9PX 0.00001 0.00000 0.00000 -0.34746 0.00003 14 9PY 1.36407 0.00000 0.46467 -0.00001 0.22986 15 9PZ 0.00000 -0.11472 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 -0.16858 0.00000 17 10PY -0.38099 0.00000 -0.25129 0.00001 -0.17576 18 10PZ 0.00000 -0.24581 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00289 -0.00001 20 11PY 0.13816 0.00000 -0.04130 0.00000 -0.10686 21 11PZ 0.00000 0.03586 0.00000 0.00000 0.00000 22 12D 0 -0.45396 0.00000 -0.01403 0.00000 0.02485 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 -0.44239 0.00000 0.00000 0.00000 25 12D+2 -0.84577 0.00000 0.04965 -0.00001 0.02221 26 12D-2 0.00001 0.00000 0.00000 -0.59341 0.00004 27 2 N 1S 0.03803 0.00000 0.05335 0.00000 0.01749 28 2S 0.06797 0.00000 0.11072 0.00000 0.02859 29 2PX 0.00000 0.00000 0.00000 -0.21633 0.00000 30 2PY 0.15996 0.00000 -0.13191 0.00000 -0.07807 31 2PZ 0.00000 -0.18606 0.00000 0.00000 0.00000 32 3S -0.33675 0.00000 -0.90613 0.00000 -0.12803 33 3PX 0.00000 0.00000 -0.00001 -0.70077 0.00004 34 3PY 0.20557 0.00000 -0.56101 0.00001 -0.07032 35 3PZ 0.00000 -0.72090 0.00000 0.00000 0.00000 36 4S 0.04470 0.00000 2.02616 -0.00002 2.48709 37 4PX -0.00002 0.00000 0.00002 2.90347 -0.00008 38 4PY 1.04089 0.00000 1.75007 -0.00006 1.17907 39 4PZ 0.00000 1.27034 0.00000 0.00000 0.00000 40 5D 0 -0.00868 0.00000 0.03015 0.00000 -0.06654 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 -0.01624 0.00000 0.00000 0.00000 43 5D+2 -0.04649 0.00000 0.03160 0.00000 0.05417 44 5D-2 0.00000 0.00000 0.00000 0.02615 0.00001 45 3 O 1S 0.00984 0.00000 0.02032 -0.02540 0.01915 46 2S 0.01772 0.00000 0.03840 -0.04637 0.03291 47 2PX -0.01499 0.00000 -0.01807 -0.11778 0.18360 48 2PY -0.00433 0.00000 -0.10988 0.03559 -0.02456 49 2PZ 0.00000 -0.10358 0.00000 0.00000 0.00000 50 3S -0.08359 0.00000 -0.21884 0.24477 -0.10610 51 3PX -0.00977 0.00000 -0.11346 -0.26934 0.53202 52 3PY 0.04101 0.00000 -0.23006 0.08910 -0.08065 53 3PZ 0.00000 -0.28692 0.00000 0.00000 0.00000 54 4S -0.27004 0.00000 -0.73340 1.24574 -0.95445 55 4PX -0.26086 0.00000 -0.28695 0.58103 -1.43036 56 4PY -0.18630 0.00000 0.14423 -0.56463 0.32045 57 4PZ 0.00000 0.10548 0.00000 0.00000 0.00000 58 5D 0 -0.00024 0.00000 0.02769 -0.02031 0.00866 59 5D+1 0.00000 -0.01214 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.01098 0.00000 0.00000 0.00000 61 5D+2 0.00758 0.00000 -0.02531 0.01244 -0.00849 62 5D-2 0.01339 0.00000 0.03306 -0.02953 -0.00577 63 4 O 1S 0.00984 0.00000 0.02032 0.02540 0.01915 64 2S 0.01772 0.00000 0.03840 0.04637 0.03292 65 2PX 0.01499 0.00000 0.01807 -0.11778 -0.18362 66 2PY -0.00433 0.00000 -0.10988 -0.03559 -0.02459 67 2PZ 0.00000 -0.10357 0.00000 0.00000 0.00000 68 3S -0.08359 0.00000 -0.21884 -0.24476 -0.10613 69 3PX 0.00977 0.00000 0.11345 -0.26934 -0.53212 70 3PY 0.04101 0.00000 -0.23006 -0.08910 -0.08072 71 3PZ 0.00000 -0.28692 0.00000 0.00000 0.00000 72 4S -0.27001 0.00000 -0.73339 -1.24573 -0.95439 73 4PX 0.26084 0.00000 0.28695 0.58102 1.43058 74 4PY -0.18632 0.00000 0.14422 0.56463 0.32052 75 4PZ 0.00000 0.10548 0.00000 0.00000 0.00000 76 5D 0 -0.00024 0.00000 0.02769 0.02031 0.00865 77 5D+1 0.00000 0.01214 0.00000 0.00000 0.00000 78 5D-1 0.00000 0.01098 0.00000 0.00000 0.00000 79 5D+2 0.00758 0.00000 -0.02531 -0.01244 -0.00849 80 5D-2 -0.01339 0.00000 -0.03306 -0.02953 0.00577 41 42 43 44 45 V V V V V Eigenvalues -- 0.85159 0.87785 0.87858 0.93786 0.97498 1 1 Na 1S 0.00000 0.00000 -0.01374 0.00000 0.00000 2 2S 0.00000 0.00000 -0.04672 0.00000 0.00000 3 3S 0.00000 0.00000 0.23091 0.00000 0.00000 4 4S 0.00000 0.00000 -0.15860 0.00000 0.00000 5 5S 0.00003 0.00000 0.53402 0.00000 -0.00002 6 6S -0.00004 0.00000 -0.30744 0.00000 0.00000 7 7PX 0.03597 0.00000 0.00000 0.00000 0.00444 8 7PY 0.00000 0.00000 0.01341 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.02473 0.00000 10 8PX 0.05330 0.00000 0.00000 0.00000 0.01783 11 8PY 0.00000 0.00000 -0.03152 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.04077 0.00000 13 9PX -0.25965 0.00000 -0.00001 0.00000 -0.14598 14 9PY 0.00001 0.00000 0.50071 0.00000 -0.00001 15 9PZ 0.00000 0.00000 0.00000 -0.22546 0.00000 16 10PX -0.03050 0.00000 -0.00001 0.00000 0.21380 17 10PY -0.00001 0.00000 -0.33241 0.00000 -0.00001 18 10PZ 0.00000 0.00000 0.00000 -0.05677 0.00000 19 11PX 0.08883 0.00000 0.00000 0.00000 -0.05836 20 11PY -0.00002 0.00000 0.18733 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.06140 0.00000 22 12D 0 0.00000 0.00000 0.04506 0.00000 0.00000 23 12D+1 0.00000 -0.08628 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 -0.30142 0.00000 25 12D+2 0.00000 0.00000 -0.06741 0.00000 0.00001 26 12D-2 -0.34686 0.00000 -0.00002 0.00000 0.07846 27 2 N 1S 0.00000 0.00000 0.00640 0.00000 0.00000 28 2S 0.00000 0.00000 0.01823 0.00000 0.00000 29 2PX 0.00906 0.00000 0.00000 0.00000 -0.04334 30 2PY -0.00001 0.00000 -0.09450 0.00000 0.00000 31 2PZ 0.00000 0.00000 0.00000 -0.13398 0.00000 32 3S -0.00001 0.00000 -0.27235 0.00000 -0.00002 33 3PX -0.34182 0.00000 -0.00002 0.00000 -0.11069 34 3PY 0.00000 0.00000 -0.37139 0.00000 0.00001 35 3PZ 0.00000 0.00000 0.00000 -0.39004 0.00000 36 4S 0.00031 0.00000 0.63382 0.00000 0.00004 37 4PX 0.83394 0.00000 0.00008 0.00000 1.03371 38 4PY 0.00011 0.00000 1.72206 0.00000 -0.00003 39 4PZ 0.00000 -0.00001 0.00000 1.46763 0.00000 40 5D 0 -0.00001 0.00000 0.04904 0.00000 0.00000 41 5D+1 0.00000 -0.04621 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 0.00000 0.00602 0.00000 43 5D+2 0.00001 0.00000 -0.05283 0.00000 0.00000 44 5D-2 -0.09741 0.00000 0.00000 0.00000 -0.05043 45 3 O 1S 0.01522 0.00000 -0.00612 0.00000 0.00269 46 2S 0.02675 0.00000 -0.01123 0.00000 0.00537 47 2PX 0.09833 0.00000 0.03212 0.00000 0.07791 48 2PY -0.10732 0.00000 0.13826 0.00000 0.14378 49 2PZ 0.00000 0.18348 0.00000 0.14702 0.00000 50 3S -0.10441 0.00000 0.06090 0.00000 -0.03944 51 3PX 0.37061 0.00000 0.06958 0.00000 0.30704 52 3PY -0.30375 0.00000 0.48801 0.00000 0.47966 53 3PZ 0.00000 0.57325 0.00000 0.49891 0.00000 54 4S 0.29135 0.00000 -0.59678 0.00000 0.53290 55 4PX -0.76979 0.00000 -0.37999 0.00000 -0.48415 56 4PY 0.38513 0.00000 -0.97153 0.00000 -1.00769 57 4PZ 0.00000 -0.88003 0.00000 -1.12211 0.00000 58 5D 0 -0.01195 0.00000 0.02079 0.00000 -0.01195 59 5D+1 0.00000 0.02102 0.00000 0.01457 0.00000 60 5D-1 0.00000 -0.00429 0.00000 -0.01634 0.00000 61 5D+2 0.01964 0.00000 0.00627 0.00000 0.04010 62 5D-2 -0.00364 0.00000 0.01993 0.00000 0.01744 63 4 O 1S -0.01522 0.00000 -0.00612 0.00000 -0.00269 64 2S -0.02674 0.00000 -0.01123 0.00000 -0.00537 65 2PX 0.09829 0.00000 -0.03211 0.00000 0.07790 66 2PY 0.10731 0.00000 0.13826 0.00000 -0.14378 67 2PZ 0.00000 -0.18348 0.00000 0.14702 0.00000 68 3S 0.10438 0.00000 0.06089 0.00000 0.03944 69 3PX 0.37048 0.00000 -0.06955 0.00000 0.30703 70 3PY 0.30370 0.00000 0.48802 0.00000 -0.47967 71 3PZ 0.00000 -0.57326 0.00000 0.49890 0.00000 72 4S -0.29158 0.00000 -0.59681 0.00000 -0.53291 73 4PX -0.76944 0.00000 0.37995 0.00000 -0.48412 74 4PY -0.38499 0.00000 -0.97154 0.00000 1.00770 75 4PZ 0.00000 0.88005 0.00000 -1.12210 0.00000 76 5D 0 0.01195 0.00000 0.02079 0.00000 0.01195 77 5D+1 0.00000 0.02102 0.00000 -0.01457 0.00000 78 5D-1 0.00000 0.00429 0.00000 -0.01634 0.00000 79 5D+2 -0.01964 0.00000 0.00627 0.00000 -0.04010 80 5D-2 -0.00364 0.00000 -0.01993 0.00000 0.01744 46 47 48 49 50 V V V V V Eigenvalues -- 1.07326 1.35209 1.53368 1.81170 1.90050 1 1 Na 1S 0.00789 -0.00068 0.00000 0.00000 0.00000 2 2S 0.02986 -0.00254 0.00000 0.00000 0.00000 3 3S -0.19070 0.01619 -0.00002 0.00000 0.00000 4 4S 0.32356 -0.03302 0.00001 0.00000 0.00000 5 5S -1.82424 0.54340 -0.00001 0.00000 0.00000 6 6S 0.61574 -0.17181 0.00001 0.00000 0.00000 7 7PX 0.00000 0.00000 0.03491 0.00000 0.00000 8 7PY 0.06062 -0.02953 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.02319 10 8PX 0.00000 0.00000 0.04300 0.00000 0.00000 11 8PY 0.16082 -0.02697 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00125 13 9PX -0.00001 0.00000 -0.37284 0.00000 0.00000 14 9PY -1.24645 0.34331 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.05317 16 10PX 0.00000 0.00000 0.03032 0.00000 0.00000 17 10PY -0.55554 0.19731 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.01419 19 11PX 0.00000 0.00000 -0.02156 0.00000 0.00000 20 11PY 0.17483 -0.05906 0.00000 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00194 22 12D 0 0.40383 -0.22607 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 -0.02456 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.13674 25 12D+2 0.78992 -0.17490 0.00000 0.00000 0.00000 26 12D-2 -0.00001 0.00000 -0.37227 0.00000 0.00000 27 2 N 1S 0.09047 0.01464 0.00000 0.00000 0.00000 28 2S 0.18841 0.02397 0.00000 0.00000 0.00000 29 2PX 0.00000 0.00000 -0.16935 0.00000 0.00000 30 2PY 0.10367 -0.08695 0.00000 0.00000 0.00000 31 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06220 32 3S -1.63160 -0.31907 0.00000 0.00000 0.00000 33 3PX 0.00001 0.00000 0.12827 0.00000 0.00000 34 3PY 0.59928 -0.01328 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01088 36 4S 3.37284 4.35709 -0.00003 0.00000 0.00000 37 4PX 0.00000 0.00004 3.64185 0.00000 0.00000 38 4PY -1.80379 2.33880 -0.00006 0.00000 0.00000 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.03565 40 5D 0 0.08808 -0.02419 0.00000 0.00000 0.00000 41 5D+1 0.00000 0.00000 0.00000 0.85630 0.00001 42 5D-1 0.00000 0.00000 0.00000 -0.00001 0.92916 43 5D+2 0.06129 0.10669 0.00000 0.00000 0.00000 44 5D-2 0.00000 0.00000 0.14805 0.00000 0.00000 45 3 O 1S 0.00019 -0.07790 0.07758 0.00000 0.00000 46 2S 0.00059 -0.15938 0.15925 0.00000 0.00000 47 2PX 0.02915 0.00969 -0.04850 0.00000 0.00000 48 2PY 0.02850 -0.03702 0.00954 0.00000 0.00000 49 2PZ 0.00000 0.00000 0.00000 0.07441 -0.04026 50 3S 0.01917 1.32343 -1.37312 0.00000 0.00000 51 3PX -0.01012 0.02884 -0.11059 0.00000 0.00000 52 3PY 0.08719 -0.07095 0.04398 0.00000 0.00000 53 3PZ 0.00000 0.00000 0.00000 0.03849 -0.01532 54 4S -0.29700 -3.49685 3.84556 0.00000 0.00000 55 4PX -0.09155 -1.42038 1.30943 0.00000 0.00000 56 4PY 0.27761 0.48674 -1.07793 0.00000 0.00000 57 4PZ 0.00000 0.00000 0.00000 0.12475 -0.09629 58 5D 0 0.03807 0.02105 0.03776 0.00000 0.00000 59 5D+1 0.00000 0.00000 0.00000 -0.19167 0.19054 60 5D-1 0.00000 0.00000 0.00000 0.15694 0.00334 61 5D+2 -0.02688 0.02445 0.01091 0.00000 0.00000 62 5D-2 0.01908 -0.01994 0.02080 0.00000 0.00000 63 4 O 1S 0.00019 -0.07790 -0.07758 0.00000 0.00000 64 2S 0.00059 -0.15938 -0.15924 0.00000 0.00000 65 2PX -0.02915 -0.00969 -0.04850 0.00000 0.00000 66 2PY 0.02850 -0.03702 -0.00953 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 -0.07441 -0.04026 68 3S 0.01917 1.32345 1.37310 0.00000 0.00000 69 3PX 0.01011 -0.02884 -0.11059 0.00000 0.00000 70 3PY 0.08721 -0.07095 -0.04397 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 -0.03849 -0.01532 72 4S -0.29702 -3.49689 -3.84550 0.00000 0.00000 73 4PX 0.09158 1.42041 1.30944 0.00000 0.00000 74 4PY 0.27759 0.48671 1.07787 0.00000 0.00000 75 4PZ 0.00000 0.00000 0.00000 -0.12476 -0.09629 76 5D 0 0.03807 0.02105 -0.03776 0.00000 0.00000 77 5D+1 0.00000 0.00000 0.00000 -0.19168 -0.19054 78 5D-1 0.00000 0.00000 0.00000 -0.15693 0.00335 79 5D+2 -0.02688 0.02445 -0.01090 0.00000 0.00000 80 5D-2 -0.01908 0.01994 0.02080 0.00000 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 1.91703 2.01882 2.37660 2.38963 2.86941 1 1 Na 1S 0.04918 0.06831 0.00000 0.01087 0.00000 2 2S 0.17798 0.24438 0.00000 0.03968 0.00000 3 3S -1.09745 -1.49008 0.00001 -0.26085 0.00000 4 4S 1.21601 1.54823 -0.00002 0.31880 0.00000 5 5S -0.87920 -0.12086 0.00000 -0.00744 0.00000 6 6S 0.40979 0.13989 0.00000 -0.04340 0.00000 7 7PX 0.00000 0.00000 0.01690 0.00000 0.00000 8 7PY 0.05517 -0.04853 0.00000 0.02237 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00724 0.00000 0.00000 11 8PY 0.02466 -0.04799 0.00000 -0.00664 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00001 -0.13811 0.00000 0.00000 14 9PY -0.28415 0.52238 0.00000 0.08683 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 -0.07174 0.00000 0.00000 17 10PY -0.13850 -0.04374 0.00000 -0.09731 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00000 0.02587 0.00000 0.00000 20 11PY 0.05471 0.02145 0.00000 0.00669 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.14683 -0.13383 0.00000 0.02735 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00654 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.23966 -0.25753 0.00000 0.03659 0.00000 26 12D-2 0.00000 0.00000 -0.18737 0.00000 0.00000 27 2 N 1S 0.00874 -0.01759 0.00000 0.01678 0.00000 28 2S 0.01804 -0.03349 0.00000 0.04000 0.00000 29 2PX 0.00000 0.00000 0.15583 0.00000 0.00000 30 2PY -0.11301 -0.05012 0.00000 0.08566 0.00000 31 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3S -0.19659 0.29050 0.00001 -0.58277 0.00000 33 3PX 0.00000 0.00000 -0.26024 -0.00001 0.00000 34 3PY 0.02014 -0.13400 0.00001 -0.12921 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4S 0.71322 -0.64952 -0.00004 2.52207 0.00000 37 4PX -0.00002 -0.00003 1.85402 0.00004 0.00000 38 4PY -0.10569 0.71689 -0.00005 1.27407 0.00000 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 5D 0 -0.29109 0.33774 0.00001 -0.92663 0.00000 41 5D+1 0.00000 0.00000 0.00000 0.00000 -0.01277 42 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 5D+2 -0.65743 0.43153 0.00002 0.42042 0.00000 44 5D-2 0.00002 -0.00001 0.94538 0.00000 0.00000 45 3 O 1S -0.00617 0.00430 -0.01571 0.01211 0.00000 46 2S -0.01197 0.00835 -0.02877 0.02156 0.00000 47 2PX 0.00110 0.00899 0.11892 -0.05005 0.00000 48 2PY -0.04251 0.04959 0.01525 0.08418 0.00000 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.01747 50 3S 0.07319 -0.06437 0.08754 -0.00905 0.00000 51 3PX 0.04522 -0.00107 0.24079 -0.20520 0.00000 52 3PY -0.02545 0.05618 -0.08591 0.16061 0.00000 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 54 4S -0.14118 0.03076 1.14442 -1.29835 0.00000 55 4PX -0.14320 -0.00578 0.14372 -0.54448 0.00000 56 4PY -0.08746 -0.19025 -0.33436 -0.00304 0.00000 57 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02299 58 5D 0 -0.01819 0.05118 -0.02409 -0.17305 0.00000 59 5D+1 0.00000 0.00000 0.00000 0.00000 -0.43976 60 5D-1 0.00000 0.00000 0.00000 0.00000 -0.55377 61 5D+2 0.14703 -0.07069 -0.29214 -0.07327 0.00000 62 5D-2 0.13391 -0.07053 0.01250 -0.09775 0.00000 63 4 O 1S -0.00617 0.00430 0.01571 0.01211 0.00000 64 2S -0.01196 0.00835 0.02877 0.02156 0.00000 65 2PX -0.00110 -0.00898 0.11892 0.05005 0.00000 66 2PY -0.04251 0.04959 -0.01526 0.08418 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01746 68 3S 0.07317 -0.06439 -0.08755 -0.00905 0.00000 69 3PX -0.04522 0.00108 0.24079 0.20521 0.00000 70 3PY -0.02544 0.05618 0.08589 0.16061 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00027 72 4S -0.14113 0.03083 -1.14437 -1.29838 0.00000 73 4PX 0.14318 0.00576 0.14371 0.54448 0.00000 74 4PY -0.08748 -0.19027 0.33436 -0.00305 0.00000 75 4PZ 0.00000 0.00000 0.00000 0.00000 0.02299 76 5D 0 -0.01819 0.05118 0.02410 -0.17305 0.00000 77 5D+1 0.00000 0.00000 0.00000 0.00000 -0.43974 78 5D-1 0.00000 0.00000 0.00000 0.00000 0.55381 79 5D+2 0.14702 -0.07068 0.29214 -0.07325 0.00000 80 5D-2 -0.13392 0.07053 0.01248 0.09776 0.00000 56 57 58 59 60 V V V V V Eigenvalues -- 2.87920 2.88411 2.92875 3.12565 3.13122 1 1 Na 1S 0.00000 0.00000 -0.00106 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00358 0.00000 0.00000 3 3S 0.00000 0.00000 0.02194 0.00000 0.00000 4 4S 0.00000 0.00000 -0.02134 0.00000 0.00000 5 5S 0.00000 0.00000 -0.00445 0.00000 0.00000 6 6S 0.00000 0.00000 -0.00154 0.00000 0.00000 7 7PX 0.00000 -0.00835 0.00000 0.00000 0.02656 8 7PY 0.00000 0.00000 0.00549 0.00000 0.00000 9 7PZ 0.01045 0.00000 0.00000 0.00043 0.00000 10 8PX 0.00000 0.00406 0.00000 0.00000 -0.01341 11 8PY 0.00000 0.00000 0.00123 0.00000 0.00000 12 8PZ -0.00439 0.00000 0.00000 0.00262 0.00000 13 9PX 0.00000 0.01536 0.00000 0.00000 -0.06486 14 9PY 0.00000 0.00000 -0.02587 0.00000 0.00000 15 9PZ -0.02418 0.00000 0.00000 -0.02565 0.00000 16 10PX 0.00000 0.02078 0.00000 0.00000 0.02175 17 10PY 0.00000 0.00000 0.00558 0.00000 0.00000 18 10PZ -0.00059 0.00000 0.00000 -0.07355 0.00000 19 11PX 0.00000 -0.01196 0.00000 0.00000 -0.01661 20 11PY 0.00000 0.00000 -0.00404 0.00000 0.00000 21 11PZ -0.00273 0.00000 0.00000 0.02575 0.00000 22 12D 0 0.00000 0.00000 0.00829 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 -0.03136 0.00000 0.00000 -0.07508 0.00000 25 12D+2 0.00000 0.00000 0.01501 0.00000 0.00000 26 12D-2 0.00000 0.04278 0.00000 0.00000 -0.06929 27 2 N 1S 0.00000 0.00000 0.00144 0.00000 0.00000 28 2S 0.00000 0.00000 0.00406 0.00000 0.00000 29 2PX 0.00000 -0.06353 0.00000 0.00000 0.13004 30 2PY 0.00000 0.00000 0.04971 0.00000 0.00000 31 2PZ 0.14555 0.00000 0.00000 0.50571 0.00000 32 3S 0.00000 0.00000 -0.04751 0.00000 0.00000 33 3PX 0.00000 0.08862 0.00000 0.00000 0.06202 34 3PY 0.00000 0.00000 -0.06371 0.00000 0.00000 35 3PZ -0.12686 0.00000 0.00000 -0.51071 0.00000 36 4S 0.00000 0.00000 -0.09624 0.00000 0.00000 37 4PX 0.00000 -0.20256 0.00000 0.00000 0.67146 38 4PY 0.00000 0.00000 -0.03204 0.00000 -0.00001 39 4PZ 0.20013 0.00000 0.00000 0.63349 0.00000 40 5D 0 0.00000 0.00000 -0.25971 0.00000 0.00000 41 5D+1 0.00000 0.00000 0.00000 0.00001 0.00000 42 5D-1 -0.03505 0.00000 0.00000 0.44336 0.00000 43 5D+2 0.00000 0.00000 -0.01534 0.00000 -0.00001 44 5D-2 0.00000 -0.04635 0.00000 0.00000 -0.41118 45 3 O 1S 0.00000 0.00289 0.00688 0.00000 0.01783 46 2S 0.00000 0.00535 0.01288 0.00000 0.03556 47 2PX 0.00000 -0.04142 -0.03232 0.00000 -0.00815 48 2PY 0.00000 -0.01683 0.00522 0.00000 0.03574 49 2PZ 0.03635 0.00000 0.00000 0.03618 0.00000 50 3S 0.00000 -0.04093 -0.09522 0.00000 -0.30533 51 3PX 0.00000 -0.00716 -0.03198 0.00000 -0.10888 52 3PY 0.00000 -0.00300 0.02019 0.00000 0.07534 53 3PZ 0.00674 0.00000 0.00000 0.02483 0.00000 54 4S 0.00000 -0.04441 0.11565 0.00000 0.70291 55 4PX 0.00000 0.05345 0.08176 0.00000 0.25268 56 4PY 0.00000 0.05336 -0.03058 0.00000 -0.34681 57 4PZ -0.08948 0.00000 0.00000 -0.26184 0.00000 58 5D 0 0.00000 -0.59331 0.58618 0.00000 -0.23450 59 5D+1 0.11255 0.00000 0.00000 -0.62674 0.00000 60 5D-1 0.69259 0.00000 0.00000 0.07698 0.00000 61 5D+2 0.00000 -0.03499 0.19443 0.00000 -0.47599 62 5D-2 0.00000 0.37884 -0.31528 0.00000 -0.43345 63 4 O 1S 0.00000 -0.00289 0.00688 0.00000 -0.01783 64 2S 0.00000 -0.00535 0.01288 0.00000 -0.03556 65 2PX 0.00000 -0.04142 0.03232 0.00000 -0.00815 66 2PY 0.00000 0.01683 0.00522 0.00000 -0.03574 67 2PZ 0.03635 0.00000 0.00000 0.03618 0.00000 68 3S 0.00000 0.04093 -0.09522 0.00000 0.30533 69 3PX 0.00000 -0.00716 0.03198 0.00000 -0.10889 70 3PY 0.00000 0.00300 0.02019 0.00000 -0.07534 71 3PZ 0.00674 0.00000 0.00000 0.02483 0.00000 72 4S 0.00000 0.04441 0.11565 0.00000 -0.70291 73 4PX 0.00000 0.05344 -0.08176 0.00000 0.25269 74 4PY 0.00000 -0.05336 -0.03058 0.00000 0.34680 75 4PZ -0.08948 0.00000 0.00000 -0.26184 0.00000 76 5D 0 0.00000 0.59331 0.58618 0.00000 0.23450 77 5D+1 -0.11251 0.00000 0.00000 0.62674 0.00000 78 5D-1 0.69257 0.00000 0.00000 0.07697 0.00000 79 5D+2 0.00000 0.03501 0.19445 0.00000 0.47597 80 5D-2 0.00000 0.37884 0.31527 0.00000 -0.43347 61 62 63 64 65 V V V V V Eigenvalues -- 3.40150 3.40698 3.54212 3.72839 3.79616 1 1 Na 1S 0.00504 0.00000 0.00000 -0.00122 0.00000 2 2S 0.01822 0.00000 0.00000 -0.00425 0.00000 3 3S -0.12965 0.00000 0.00000 0.02982 0.00000 4 4S 0.15772 0.00000 0.00000 -0.03663 0.00000 5 5S 0.40416 0.00000 0.00000 0.04738 0.00000 6 6S -0.20464 0.00000 0.00000 -0.04004 0.00000 7 7PX 0.00000 0.00000 0.02956 0.00000 0.00000 8 7PY -0.01352 0.00000 0.00000 0.00018 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00178 10 8PX 0.00000 0.00000 -0.01766 0.00000 0.00000 11 8PY 0.00162 0.00000 0.00000 0.00258 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00418 13 9PX 0.00000 0.00000 -0.08699 0.00000 0.00000 14 9PY 0.28397 0.00000 0.00000 -0.02103 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.01953 16 10PX 0.00000 0.00000 -0.06747 0.00000 0.00000 17 10PY 0.03780 0.00000 0.00000 0.03796 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.08302 19 11PX 0.00000 0.00000 0.00878 0.00000 0.00000 20 11PY -0.04767 0.00000 0.00000 -0.04584 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.01540 22 12D 0 -0.05981 0.00000 0.00000 -0.01305 0.00000 23 12D+1 0.00000 -0.00270 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.08056 25 12D+2 -0.08754 0.00000 0.00000 0.02221 0.00000 26 12D-2 0.00000 0.00000 -0.14645 0.00000 0.00000 27 2 N 1S -0.02814 0.00000 0.00000 -0.03105 0.00000 28 2S -0.04520 0.00000 0.00000 -0.04665 0.00000 29 2PX 0.00001 0.00000 0.78596 0.00000 0.00000 30 2PY 0.57597 0.00000 -0.00001 0.40801 0.00000 31 2PZ 0.00000 0.00000 0.00000 0.00000 -1.15726 32 3S 0.21925 0.00000 0.00000 0.20948 0.00000 33 3PX -0.00001 0.00000 -0.52105 0.00000 0.00000 34 3PY -0.52027 0.00000 0.00001 -0.29165 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 1.39976 36 4S 1.62540 0.00000 -0.00001 1.12999 0.00000 37 4PX 0.00001 0.00000 1.59719 0.00000 0.00000 38 4PY 1.57937 0.00000 -0.00003 0.32089 0.00000 39 4PZ 0.00000 0.00000 0.00000 0.00000 -0.58258 40 5D 0 -0.23431 0.00000 0.00000 -0.26402 0.00000 41 5D+1 0.00000 0.66659 0.00000 0.00000 0.00000 42 5D-1 0.00000 -0.00001 0.00000 0.00000 0.14770 43 5D+2 -0.28517 0.00000 0.00002 0.65063 0.00000 44 5D-2 0.00001 0.00000 0.49761 -0.00002 0.00000 45 3 O 1S -0.01527 0.00000 0.01493 0.00047 0.00000 46 2S -0.03147 0.00000 0.03027 -0.00086 0.00000 47 2PX -0.05227 0.00000 0.08060 -0.03810 0.00000 48 2PY 0.00979 0.00000 -0.01003 0.18930 0.00000 49 2PZ 0.00000 0.05963 0.00000 0.00000 -0.14728 50 3S 0.33867 0.00000 -0.35244 0.10969 0.00000 51 3PX 0.12523 0.00000 -0.11009 -0.02199 0.00000 52 3PY -0.02638 0.00000 0.03793 -0.12189 0.00000 53 3PZ 0.00000 -0.05160 0.00000 0.00000 0.10754 54 4S -1.32684 0.00000 1.41192 -0.71673 0.00000 55 4PX -0.77682 0.00000 0.59496 -0.33613 0.00000 56 4PY 0.03384 0.00000 -0.40120 0.34246 0.00000 57 4PZ 0.00000 0.16444 0.00000 0.00000 -0.01125 58 5D 0 0.21177 0.00000 -0.26148 0.22735 0.00000 59 5D+1 0.00000 0.55406 0.00000 0.00000 -0.32035 60 5D-1 0.00000 -0.43158 0.00000 0.00000 0.15349 61 5D+2 -0.60780 0.00000 0.42854 0.23893 0.00000 62 5D-2 0.07650 0.00000 -0.29907 0.62650 0.00000 63 4 O 1S -0.01527 0.00000 -0.01493 0.00047 0.00000 64 2S -0.03147 0.00000 -0.03027 -0.00086 0.00000 65 2PX 0.05227 0.00000 0.08060 0.03810 0.00000 66 2PY 0.00979 0.00000 0.01003 0.18930 0.00000 67 2PZ 0.00000 -0.05963 0.00000 0.00000 -0.14728 68 3S 0.33866 0.00000 0.35244 0.10969 0.00000 69 3PX -0.12523 0.00000 -0.11009 0.02198 0.00000 70 3PY -0.02638 0.00000 -0.03793 -0.12189 0.00000 71 3PZ 0.00000 0.05160 0.00000 0.00000 0.10754 72 4S -1.32684 0.00000 -1.41191 -0.71672 0.00000 73 4PX 0.77682 0.00000 0.59496 0.33613 0.00000 74 4PY 0.03381 0.00000 0.40119 0.34245 0.00000 75 4PZ 0.00000 -0.16444 0.00000 0.00000 -0.01125 76 5D 0 0.21178 0.00000 0.26148 0.22735 0.00000 77 5D+1 0.00000 0.55407 0.00000 0.00000 0.32035 78 5D-1 0.00000 0.43157 0.00000 0.00000 0.15348 79 5D+2 -0.60781 0.00000 -0.42856 0.23890 0.00000 80 5D-2 -0.07646 0.00000 -0.29904 -0.62652 0.00000 66 67 68 69 70 V V V V V Eigenvalues -- 4.09053 4.37357 4.38805 4.43331 4.56044 1 1 Na 1S -0.00452 0.00000 0.00000 0.00000 -0.00034 2 2S -0.01588 0.00000 0.00000 0.00000 -0.00011 3 3S 0.11614 0.00000 0.00000 0.00000 -0.00654 4 4S -0.13530 0.00000 0.00000 0.00000 0.04664 5 5S -0.37198 0.00000 0.00000 0.00000 -0.50904 6 6S 0.10883 0.00000 0.00000 0.00000 0.22318 7 7PX 0.00000 0.00000 -0.94267 0.60084 0.00000 8 7PY -0.08628 0.00000 0.00000 -0.00001 -1.11679 9 7PZ 0.00000 -1.11628 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 1.07998 -0.69633 0.00001 11 8PY 0.10489 0.00000 0.00000 0.00001 1.34618 12 8PZ 0.00000 1.27174 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 -0.61385 0.40826 0.00000 14 9PY -0.32752 0.00000 0.00000 0.00000 -1.05476 15 9PZ 0.00000 -0.68116 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 0.29051 -0.13058 0.00000 17 10PY -0.08505 0.00000 0.00000 0.00000 0.23746 18 10PZ 0.00000 0.31858 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00000 -0.13253 0.03590 0.00000 20 11PY 0.01247 0.00000 0.00000 0.00000 -0.08460 21 11PZ 0.00000 -0.13202 0.00000 0.00000 0.00000 22 12D 0 0.05162 0.00000 0.00000 0.00000 0.13964 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 -0.02081 0.00000 0.00000 0.00000 25 12D+2 0.12827 0.00000 0.00000 0.00000 0.24876 26 12D-2 0.00000 0.00000 -0.04570 0.08645 0.00000 27 2 N 1S -0.02124 0.00000 0.00000 0.00000 0.00851 28 2S -0.03023 0.00000 0.00000 0.00000 0.01441 29 2PX -0.00001 0.00000 -0.43683 -0.75470 0.00000 30 2PY -1.05235 0.00000 0.00001 0.00001 0.05518 31 2PZ 0.00000 -0.01130 0.00000 0.00000 0.00000 32 3S 0.01586 0.00000 0.00000 0.00000 -0.17155 33 3PX 0.00002 0.00000 0.69438 1.21339 -0.00001 34 3PY 1.57645 0.00000 -0.00001 -0.00002 -0.05073 35 3PZ 0.00000 0.00481 0.00000 0.00000 0.00000 36 4S 1.74205 0.00000 -0.00001 0.00001 0.16478 37 4PX 0.00000 0.00000 0.51233 -0.30460 -0.00001 38 4PY -0.59330 0.00000 -0.00001 0.00001 -0.65621 39 4PZ 0.00000 0.06080 0.00000 0.00000 0.00000 40 5D 0 -0.33927 0.00000 0.00000 0.00000 -0.02409 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 -0.02193 0.00000 0.00000 0.00000 43 5D+2 0.20559 0.00000 0.00000 0.00001 -0.10783 44 5D-2 0.00000 0.00000 0.22521 0.31051 0.00000 45 3 O 1S 0.00917 0.00000 -0.00323 -0.01269 0.00111 46 2S 0.01414 0.00000 -0.00380 -0.02039 0.00219 47 2PX -0.30904 0.00000 0.26102 0.39378 0.03923 48 2PY 0.02426 0.00000 -0.17235 -0.25902 0.06781 49 2PZ 0.00000 0.04674 0.00000 0.00000 0.00000 50 3S 0.03391 0.00000 -0.08073 0.04298 -0.03839 51 3PX 0.13148 0.00000 -0.16569 -0.24605 -0.03834 52 3PY 0.04416 0.00000 0.11907 0.16810 -0.07395 53 3PZ 0.00000 -0.04004 0.00000 0.00000 0.00000 54 4S -0.69942 0.00000 0.70367 0.24695 0.22262 55 4PX -0.49227 0.00000 0.40527 0.42611 0.17228 56 4PY 0.34073 0.00000 -0.29256 -0.18754 0.05219 57 4PZ 0.00000 -0.02233 0.00000 0.00000 0.00000 58 5D 0 0.23793 0.00000 -0.12744 -0.18864 -0.02764 59 5D+1 0.00000 -0.00635 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00784 0.00000 0.00000 0.00000 61 5D+2 -0.29488 0.00000 0.10253 0.17825 0.04269 62 5D-2 0.28666 0.00000 -0.20032 -0.27705 -0.02214 63 4 O 1S 0.00917 0.00000 0.00323 0.01269 0.00111 64 2S 0.01414 0.00000 0.00380 0.02039 0.00219 65 2PX 0.30904 0.00000 0.26102 0.39379 -0.03924 66 2PY 0.02426 0.00000 0.17234 0.25901 0.06782 67 2PZ 0.00000 0.04674 0.00000 0.00000 0.00000 68 3S 0.03391 0.00000 0.08073 -0.04298 -0.03839 69 3PX -0.13148 0.00000 -0.16569 -0.24605 0.03834 70 3PY 0.04416 0.00000 -0.11906 -0.16809 -0.07395 71 3PZ 0.00000 -0.04004 0.00000 0.00000 0.00000 72 4S -0.69943 0.00000 -0.70366 -0.24696 0.22264 73 4PX 0.49228 0.00000 0.40527 0.42611 -0.17229 74 4PY 0.34072 0.00000 0.29254 0.18753 0.05219 75 4PZ 0.00000 -0.02233 0.00000 0.00000 0.00000 76 5D 0 0.23793 0.00000 0.12744 0.18865 -0.02764 77 5D+1 0.00000 0.00635 0.00000 0.00000 0.00000 78 5D-1 0.00000 0.00784 0.00000 0.00000 0.00000 79 5D+2 -0.29489 0.00000 -0.10254 -0.17826 0.04269 80 5D-2 -0.28664 0.00000 -0.20032 -0.27704 0.02214 71 72 73 74 75 V V V V V Eigenvalues -- 4.87199 4.89949 4.89959 4.99150 5.43715 1 1 Na 1S 0.00000 0.00000 0.00000 0.00309 -0.00037 2 2S 0.00000 0.00000 0.00000 0.01046 -0.00122 3 3S 0.00000 0.00000 0.00000 -0.08116 0.00845 4 4S 0.00000 0.00000 0.00000 0.11802 0.00191 5 5S 0.00000 -0.00001 0.00000 -0.02203 -0.22498 6 6S 0.00000 0.00000 0.00000 -0.01380 0.11670 7 7PX 0.00000 -0.00334 0.00000 0.00000 0.00000 8 7PY 0.00000 -0.00001 0.00000 -0.08991 -0.02514 9 7PZ 0.00000 0.00000 -0.06143 0.00000 0.00000 10 8PX 0.00000 0.00192 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00001 0.00000 0.11266 0.04009 12 8PZ 0.00000 0.00000 0.08063 0.00000 0.00000 13 9PX 0.00000 0.03292 0.00000 0.00000 0.00000 14 9PY 0.00000 -0.00001 0.00000 0.00139 -0.13315 15 9PZ 0.00000 0.00000 -0.08621 0.00000 0.00000 16 10PX 0.00000 -0.06620 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 -0.08444 -0.06173 18 10PZ 0.00000 0.00000 0.01012 0.00000 0.00000 19 11PX 0.00000 0.01745 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.04654 0.05685 21 11PZ 0.00000 0.00000 0.01450 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.03138 0.02465 23 12D+1 0.02278 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 -0.05487 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.01076 0.06265 26 12D-2 0.00000 -0.02544 0.00000 0.00000 0.00000 27 2 N 1S 0.00000 0.00000 0.00000 -0.00099 -0.05804 28 2S 0.00000 0.00000 0.00000 -0.00001 -0.07055 29 2PX 0.00000 -0.09569 0.00000 0.00000 0.00000 30 2PY 0.00000 0.00000 0.00000 0.24486 -0.30449 31 2PZ 0.00000 0.00000 0.25310 0.00000 0.00000 32 3S 0.00000 0.00000 0.00000 -0.04317 0.19173 33 3PX 0.00000 0.15149 0.00000 -0.00001 0.00001 34 3PY 0.00000 0.00000 0.00000 -0.36414 0.78581 35 3PZ 0.00000 0.00000 -0.38852 0.00000 0.00000 36 4S 0.00000 0.00000 0.00000 0.17045 1.00609 37 4PX 0.00000 -0.40700 0.00000 0.00001 0.00000 38 4PY 0.00000 0.00000 0.00000 0.33507 -0.06277 39 4PZ 0.00000 0.00000 0.42140 0.00000 0.00000 40 5D 0 0.00000 0.00000 0.00000 -0.03900 -0.45163 41 5D+1 -0.16781 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 -0.07597 0.00000 0.00000 43 5D+2 0.00000 0.00000 0.00000 0.23784 0.35858 44 5D-2 0.00000 -0.11061 0.00000 -0.00001 -0.00001 45 3 O 1S 0.00000 0.00009 0.00000 0.00197 0.01156 46 2S 0.00000 0.00038 0.00000 0.00366 0.01822 47 2PX 0.00000 0.45343 0.00000 -0.37938 0.76905 48 2PY 0.00000 0.76957 0.00000 -0.78323 -0.39528 49 2PZ 0.89225 0.00000 -0.88113 0.00000 0.00000 50 3S 0.00000 -0.00010 0.00000 -0.03351 -0.01551 51 3PX 0.00000 -0.53637 0.00000 0.42652 -1.08309 52 3PY 0.00000 -0.88767 0.00000 0.91863 0.56735 53 3PZ -1.01238 0.00000 1.01049 0.00000 0.00000 54 4S 0.00000 -0.19400 0.00000 -0.06641 -0.58589 55 4PX 0.00000 0.23520 0.00000 -0.19142 0.08262 56 4PY 0.00000 0.48680 0.00000 -0.37984 -0.03169 57 4PZ 0.40324 0.00000 -0.49609 0.00000 0.00000 58 5D 0 0.00000 -0.01697 0.00000 -0.01218 0.18896 59 5D+1 -0.02607 0.00000 0.03086 0.00000 0.00000 60 5D-1 0.03856 0.00000 0.00620 0.00000 0.00000 61 5D+2 0.00000 0.03018 0.00000 0.09489 -0.15125 62 5D-2 0.00000 0.02677 0.00000 0.07440 0.24237 63 4 O 1S 0.00000 -0.00009 0.00000 0.00197 0.01156 64 2S 0.00000 -0.00038 0.00000 0.00366 0.01822 65 2PX 0.00000 0.45341 0.00000 0.37936 -0.76906 66 2PY 0.00000 -0.76958 0.00000 -0.78325 -0.39526 67 2PZ -0.89227 0.00000 -0.88111 0.00000 0.00000 68 3S 0.00000 0.00010 0.00000 -0.03351 -0.01551 69 3PX 0.00000 -0.53634 0.00000 -0.42650 1.08311 70 3PY 0.00000 0.88768 0.00000 0.91865 0.56732 71 3PZ 1.01240 0.00000 1.01047 0.00000 0.00000 72 4S 0.00000 0.19401 0.00000 -0.06642 -0.58590 73 4PX 0.00000 0.23518 0.00000 0.19142 -0.08262 74 4PY 0.00000 -0.48681 0.00000 -0.37984 -0.03168 75 4PZ -0.40325 0.00000 -0.49608 0.00000 0.00000 76 5D 0 0.00000 0.01697 0.00000 -0.01218 0.18896 77 5D+1 -0.02607 0.00000 -0.03086 0.00000 0.00000 78 5D-1 -0.03856 0.00000 0.00620 0.00000 0.00000 79 5D+2 0.00000 -0.03017 0.00000 0.09489 -0.15126 80 5D-2 0.00000 0.02678 0.00000 -0.07441 -0.24237 76 77 78 79 80 V V V V V Eigenvalues -- 6.04602 35.33953 49.83122 49.95645 96.16201 1 1 Na 1S 0.00000 -0.00015 -0.00011 0.00000 -1.53111 2 2S 0.00000 0.00003 0.00003 0.00000 1.66245 3 3S 0.00000 -0.00094 0.00050 0.00000 -0.85165 4 4S 0.00000 0.01014 0.00059 0.00000 0.46317 5 5S 0.00000 -0.09629 -0.04081 0.00000 -0.11974 6 6S 0.00000 0.01952 0.00689 0.00000 0.06434 7 7PX -0.01606 0.00000 0.00000 -0.00272 0.00000 8 7PY 0.00000 -0.00468 -0.00154 0.00000 0.00033 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.02579 0.00000 0.00000 0.00787 0.00000 11 8PY 0.00000 0.01477 0.00431 0.00000 -0.00167 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX -0.04781 0.00000 0.00000 -0.02704 0.00000 14 9PY 0.00000 -0.06198 -0.02432 0.00000 0.02185 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX 0.03946 0.00000 0.00000 0.00342 0.00000 17 10PY 0.00000 -0.05517 -0.02358 0.00000 -0.01910 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11PX 0.00271 0.00000 0.00000 -0.00087 0.00000 20 11PY 0.00000 0.01333 0.00404 0.00000 0.00698 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.02705 0.01540 0.00000 0.00119 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.04841 0.01476 0.00000 -0.00069 26 12D-2 -0.00976 0.00000 0.00000 -0.02562 0.00000 27 2 N 1S 0.00000 -2.14616 0.01570 0.00000 0.00020 28 2S 0.00000 2.27205 -0.02277 0.00000 -0.00047 29 2PX -0.73237 0.00000 0.00000 0.04423 0.00000 30 2PY 0.00001 0.01374 -0.01817 0.00000 0.00872 31 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3S 0.00000 -0.38108 0.01730 0.00000 -0.00454 33 3PX 1.85437 0.00000 0.00000 -0.09810 0.00000 34 3PY -0.00002 -0.04444 0.03955 0.00000 -0.02886 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4S 0.00000 0.27396 -0.25178 0.00000 0.04793 37 4PX 0.21866 0.00000 0.00000 0.25899 0.00000 38 4PY 0.00000 -0.06653 -0.16517 0.00000 0.07364 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 5D 0 0.00000 0.03005 -0.01545 0.00000 -0.00199 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 5D+2 0.00003 -0.03980 0.01931 0.00000 -0.00081 44 5D-2 0.93288 0.00000 0.00000 -0.05001 0.00000 45 3 O 1S -0.03001 -0.01167 -1.58830 -1.58876 0.00017 46 2S -0.04581 0.00644 1.65028 1.65577 -0.00026 47 2PX -0.64908 -0.03067 0.00654 0.01639 -0.00082 48 2PY 0.36086 0.01595 -0.00547 -0.00838 -0.00318 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S 0.16289 0.00186 -0.19216 -0.21623 0.00098 51 3PX 1.18636 0.06771 -0.02205 -0.05657 0.00257 52 3PY -0.65338 -0.03457 0.01667 0.02994 0.00990 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4S 0.71141 0.01546 0.26237 0.29797 -0.02878 55 4PX 0.04163 0.00079 0.09405 0.09159 -0.01948 56 4PY -0.05760 0.00176 -0.02788 -0.07688 -0.02309 57 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D 0 -0.27675 -0.03106 0.00277 0.00554 -0.00140 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.28983 0.02607 0.00497 -0.01217 -0.00172 62 5D-2 -0.45451 -0.04352 0.00277 0.01034 -0.00222 63 4 O 1S 0.03001 -0.01167 -1.58831 1.58875 0.00017 64 2S 0.04581 0.00644 1.65029 -1.65576 -0.00026 65 2PX -0.64909 0.03067 -0.00654 0.01639 0.00082 66 2PY -0.36084 0.01595 -0.00547 0.00838 -0.00318 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S -0.16289 0.00186 -0.19216 0.21623 0.00098 69 3PX 1.18638 -0.06771 0.02205 -0.05657 -0.00257 70 3PY 0.65335 -0.03457 0.01667 -0.02993 0.00990 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4S -0.71141 0.01546 0.26237 -0.29796 -0.02877 73 4PX 0.04163 -0.00079 -0.09405 0.09159 0.01948 74 4PY 0.05760 0.00176 -0.02788 0.07688 -0.02309 75 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D 0 0.27675 -0.03106 0.00277 -0.00554 -0.00140 77 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 79 5D+2 -0.28985 0.02608 0.00497 0.01217 -0.00172 80 5D-2 -0.45449 0.04352 -0.00277 0.01034 0.00222 Density Matrix: 1 2 3 4 5 1 1 Na 1S 0.30530 2 2S 0.57254 1.09293 3 3S -0.12233 -0.35367 0.85284 4 4S -0.09324 -0.26353 0.61132 0.43871 5 5S -0.00146 -0.00430 0.00372 -0.00289 0.12352 6 6S 0.00321 0.00961 -0.02514 -0.01883 0.01242 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY -0.00139 -0.00410 0.01337 0.00385 -0.01957 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY -0.00119 -0.00382 0.01501 0.00312 -0.02668 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00130 0.00389 -0.01030 -0.00885 0.01183 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY -0.00040 -0.00126 0.00346 0.00229 -0.00268 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00114 0.00345 -0.01057 -0.00902 0.03202 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 12D 0 -0.00012 -0.00034 0.00067 0.00048 0.00155 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 -0.00073 -0.00216 0.00601 0.00486 -0.01234 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 N 1S -0.00096 -0.00287 0.00879 0.00632 -0.01447 28 2S -0.00153 -0.00459 0.01402 0.01020 -0.02477 29 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 2PY -0.00387 -0.01153 0.03509 0.03066 -0.09575 31 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3S 0.00412 0.01227 -0.03721 -0.02674 0.06544 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY -0.00603 -0.01813 0.05517 0.04780 -0.14012 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4S 0.00927 0.02797 -0.08565 -0.06877 0.21311 37 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PY -0.00263 -0.00771 0.02624 0.02480 -0.11086 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 5D 0 0.00032 0.00095 -0.00277 -0.00241 0.00785 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 5D+2 -0.00019 -0.00061 0.00234 0.00218 -0.01501 44 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 O 1S 0.00020 0.00059 -0.00187 -0.00132 0.00679 46 2S 0.00033 0.00098 -0.00311 -0.00219 0.01071 47 2PX -0.00048 -0.00142 0.00406 0.00472 -0.00814 48 2PY 0.00199 0.00599 -0.01901 -0.01686 0.07902 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S -0.00114 -0.00344 0.01082 0.00784 -0.03497 51 3PX -0.00081 -0.00237 0.00682 0.00765 -0.01566 52 3PY 0.00292 0.00884 -0.02790 -0.02444 0.10946 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4S -0.00199 -0.00607 0.01830 0.01228 -0.03875 55 4PX -0.00085 -0.00256 0.00685 0.00632 -0.00179 56 4PY 0.00339 0.01016 -0.03298 -0.02930 0.14179 57 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D 0 0.00004 0.00012 -0.00035 -0.00040 0.00172 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 -0.00016 -0.00047 0.00136 0.00122 -0.00207 62 5D-2 0.00002 0.00005 -0.00019 -0.00031 0.00287 63 4 O 1S 0.00020 0.00059 -0.00187 -0.00132 0.00679 64 2S 0.00033 0.00098 -0.00311 -0.00219 0.01071 65 2PX 0.00048 0.00142 -0.00406 -0.00472 0.00814 66 2PY 0.00199 0.00599 -0.01901 -0.01686 0.07902 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S -0.00114 -0.00344 0.01082 0.00784 -0.03497 69 3PX 0.00081 0.00237 -0.00683 -0.00765 0.01566 70 3PY 0.00292 0.00884 -0.02790 -0.02444 0.10945 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4S -0.00199 -0.00607 0.01830 0.01228 -0.03875 73 4PX 0.00085 0.00256 -0.00686 -0.00632 0.00179 74 4PY 0.00339 0.01016 -0.03298 -0.02930 0.14178 75 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D 0 0.00004 0.00012 -0.00035 -0.00040 0.00172 77 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 79 5D+2 -0.00016 -0.00047 0.00136 0.00122 -0.00207 80 5D-2 -0.00002 -0.00005 0.00019 0.00031 -0.00287 6 7 8 9 10 6 6S 0.00454 7 7PX 0.00000 0.44939 8 7PY -0.00127 0.00000 0.45397 9 7PZ 0.00000 0.00000 0.00000 0.44912 10 8PX 0.00000 0.60205 0.00000 0.00000 0.80659 11 8PY -0.00172 0.00000 0.60638 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.60168 0.00000 13 9PX 0.00000 0.06046 0.00000 0.00000 0.08097 14 9PY 0.00168 0.00000 0.06222 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.06088 0.00000 16 10PX 0.00000 -0.00939 0.00000 0.00000 -0.01271 17 10PY 0.00085 0.00000 -0.00948 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 -0.00771 0.00000 19 11PX 0.00000 0.00308 0.00000 0.00000 0.00414 20 11PY 0.00479 0.00000 -0.00034 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00294 0.00000 22 12D 0 -0.00022 0.00000 0.00120 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 -0.00392 0.00000 25 12D+2 -0.00168 0.00000 0.00349 0.00000 0.00000 26 12D-2 0.00000 -0.00444 0.00000 0.00000 -0.00600 27 2 N 1S 0.00246 0.00000 0.00542 0.00000 0.00000 28 2S 0.00442 0.00000 0.00862 0.00000 0.00000 29 2PX 0.00000 -0.00125 0.00000 0.00000 -0.00196 30 2PY -0.01146 0.00000 0.01782 0.00000 0.00000 31 2PZ 0.00000 0.00000 0.00000 -0.00271 0.00000 32 3S -0.01726 0.00000 -0.02434 0.00000 0.00000 33 3PX 0.00000 -0.00165 0.00000 0.00000 -0.00264 34 3PY -0.01802 0.00000 0.02270 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 -0.00405 0.00000 36 4S 0.00230 0.00000 -0.03872 0.00000 0.00000 37 4PX 0.00000 -0.00306 0.00000 0.00000 -0.00441 38 4PY -0.01148 0.00000 0.03209 0.00000 0.00000 39 4PZ 0.00000 0.00000 0.00000 -0.00307 0.00000 40 5D 0 0.00096 0.00000 -0.00182 0.00000 0.00000 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 0.00000 -0.00085 0.00000 43 5D+2 -0.00155 0.00000 -0.00127 0.00000 0.00000 44 5D-2 0.00000 0.00000 0.00000 0.00000 0.00001 45 3 O 1S -0.00404 0.00004 -0.00097 0.00000 -0.00009 46 2S -0.00647 0.00004 -0.00164 0.00000 -0.00006 47 2PX -0.00801 -0.00208 0.00278 0.00000 -0.00283 48 2PY 0.01227 -0.00429 -0.00331 0.00000 -0.00616 49 2PZ 0.00000 0.00000 0.00000 -0.00208 0.00000 50 3S 0.01836 0.00008 0.00587 0.00000 0.00004 51 3PX -0.01155 -0.00318 0.00500 0.00000 -0.00433 52 3PY 0.01700 -0.00629 -0.00427 0.00000 -0.00902 53 3PZ 0.00000 0.00000 0.00000 -0.00315 0.00000 54 4S 0.02186 -0.00277 0.00447 0.00000 -0.00401 55 4PX -0.00660 -0.00365 0.00075 0.00000 -0.00506 56 4PY 0.01833 -0.00528 -0.01097 0.00000 -0.00759 57 4PZ 0.00000 0.00000 0.00000 -0.00226 0.00000 58 5D 0 0.00063 -0.00004 -0.00016 0.00000 -0.00007 59 5D+1 0.00000 0.00000 0.00000 -0.00027 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00013 0.00000 61 5D+2 -0.00063 -0.00026 0.00070 0.00000 -0.00037 62 5D-2 0.00083 -0.00019 0.00009 0.00000 -0.00028 63 4 O 1S -0.00404 -0.00004 -0.00097 0.00000 0.00009 64 2S -0.00647 -0.00004 -0.00164 0.00000 0.00006 65 2PX 0.00801 -0.00208 -0.00278 0.00000 -0.00283 66 2PY 0.01227 0.00429 -0.00331 0.00000 0.00616 67 2PZ 0.00000 0.00000 0.00000 -0.00208 0.00000 68 3S 0.01836 -0.00008 0.00587 0.00000 -0.00004 69 3PX 0.01155 -0.00318 -0.00500 0.00000 -0.00433 70 3PY 0.01700 0.00629 -0.00427 0.00000 0.00902 71 3PZ 0.00000 0.00000 0.00000 -0.00315 0.00000 72 4S 0.02186 0.00277 0.00447 0.00000 0.00401 73 4PX 0.00660 -0.00365 -0.00076 0.00000 -0.00506 74 4PY 0.01833 0.00528 -0.01097 0.00000 0.00759 75 4PZ 0.00000 0.00000 0.00000 -0.00226 0.00000 76 5D 0 0.00063 0.00004 -0.00016 0.00000 0.00007 77 5D+1 0.00000 0.00000 0.00000 0.00027 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00013 0.00000 79 5D+2 -0.00063 0.00026 0.00070 0.00000 0.00037 80 5D-2 -0.00083 -0.00019 -0.00009 0.00000 -0.00028 11 12 13 14 15 11 8PY 0.80997 12 8PZ 0.00000 0.80607 13 9PX 0.00000 0.00000 0.00863 14 9PY 0.08308 0.00000 0.00000 0.01046 15 9PZ 0.00000 0.08156 0.00000 0.00000 0.00830 16 10PX 0.00000 0.00000 0.00097 0.00000 0.00000 17 10PY -0.01264 0.00000 0.00000 -0.00187 0.00000 18 10PZ 0.00000 -0.01032 0.00000 0.00000 -0.00087 19 11PX 0.00000 0.00000 0.00028 0.00000 0.00000 20 11PY -0.00059 0.00000 0.00000 0.00401 0.00000 21 11PZ 0.00000 0.00394 0.00000 0.00000 0.00045 22 12D 0 0.00160 0.00000 0.00000 0.00036 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 -0.00525 0.00000 0.00000 -0.00046 25 12D+2 0.00470 0.00000 0.00000 -0.00109 0.00000 26 12D-2 0.00000 0.00000 0.00015 0.00000 0.00000 27 2 N 1S 0.00674 0.00000 0.00000 0.00070 0.00000 28 2S 0.01097 0.00000 0.00000 0.00001 0.00000 29 2PX 0.00000 0.00000 0.00294 0.00000 0.00000 30 2PY 0.02399 0.00000 0.00000 -0.00889 0.00000 31 2PZ 0.00000 -0.00357 0.00000 0.00000 0.00156 32 3S -0.03168 0.00000 0.00000 0.00216 0.00000 33 3PX 0.00000 0.00000 0.00437 0.00000 0.00000 34 3PY 0.03063 0.00000 0.00000 -0.01361 0.00000 35 3PZ 0.00000 -0.00534 0.00000 0.00000 0.00235 36 4S -0.05170 0.00000 0.00000 0.01974 0.00000 37 4PX 0.00000 0.00000 0.00401 0.00000 0.00000 38 4PY 0.04301 0.00000 0.00000 -0.00798 0.00000 39 4PZ 0.00000 -0.00404 0.00000 0.00000 0.00198 40 5D 0 -0.00247 0.00000 0.00000 0.00077 0.00000 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 -0.00113 0.00000 0.00000 0.00012 43 5D+2 -0.00159 0.00000 0.00000 -0.00222 0.00000 44 5D-2 0.00000 0.00000 -0.00058 0.00000 0.00000 45 3 O 1S -0.00139 0.00000 0.00013 0.00128 0.00000 46 2S -0.00228 0.00000 -0.00014 0.00181 0.00000 47 2PX 0.00382 0.00000 0.00152 -0.00049 0.00000 48 2PY -0.00492 0.00000 0.00565 0.00993 0.00000 49 2PZ 0.00000 -0.00274 0.00000 0.00000 0.00100 50 3S 0.00787 0.00000 0.00162 -0.00486 0.00000 51 3PX 0.00683 0.00000 0.00223 -0.00107 0.00000 52 3PY -0.00639 0.00000 0.00808 0.01388 0.00000 53 3PZ 0.00000 -0.00416 0.00000 0.00000 0.00146 54 4S 0.00586 0.00000 0.00414 -0.00528 0.00000 55 4PX 0.00103 0.00000 0.00345 0.00007 0.00000 56 4PY -0.01538 0.00000 0.00732 0.01663 0.00000 57 4PZ 0.00000 -0.00299 0.00000 0.00000 0.00114 58 5D 0 -0.00023 0.00000 0.00015 0.00021 0.00000 59 5D+1 0.00000 -0.00035 0.00000 0.00000 0.00013 60 5D-1 0.00000 0.00017 0.00000 0.00000 -0.00007 61 5D+2 0.00094 0.00000 0.00027 -0.00014 0.00000 62 5D-2 0.00008 0.00000 0.00034 0.00044 0.00000 63 4 O 1S -0.00139 0.00000 -0.00013 0.00128 0.00000 64 2S -0.00228 0.00000 0.00014 0.00181 0.00000 65 2PX -0.00382 0.00000 0.00152 0.00049 0.00000 66 2PY -0.00492 0.00000 -0.00565 0.00993 0.00000 67 2PZ 0.00000 -0.00274 0.00000 0.00000 0.00100 68 3S 0.00787 0.00000 -0.00162 -0.00486 0.00000 69 3PX -0.00683 0.00000 0.00223 0.00107 0.00000 70 3PY -0.00639 0.00000 -0.00808 0.01388 0.00000 71 3PZ 0.00000 -0.00416 0.00000 0.00000 0.00146 72 4S 0.00586 0.00000 -0.00414 -0.00528 0.00000 73 4PX -0.00103 0.00000 0.00345 -0.00007 0.00000 74 4PY -0.01538 0.00000 -0.00732 0.01663 0.00000 75 4PZ 0.00000 -0.00299 0.00000 0.00000 0.00114 76 5D 0 -0.00023 0.00000 -0.00015 0.00021 0.00000 77 5D+1 0.00000 0.00035 0.00000 0.00000 -0.00013 78 5D-1 0.00000 0.00017 0.00000 0.00000 -0.00007 79 5D+2 0.00094 0.00000 -0.00027 -0.00014 0.00000 80 5D-2 -0.00008 0.00000 0.00034 -0.00044 0.00000 16 17 18 19 20 16 10PX 0.01571 17 10PY 0.00000 0.00553 18 10PZ 0.00000 0.00000 0.00085 19 11PX 0.00062 0.00000 0.00000 0.00042 20 11PY 0.00000 -0.00270 0.00000 0.00000 0.01039 21 11PZ 0.00000 0.00000 0.00016 0.00000 0.00000 22 12D 0 0.00000 -0.00106 0.00000 0.00000 0.00066 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00034 0.00000 0.00000 25 12D+2 0.00000 0.00028 0.00000 0.00000 -0.00347 26 12D-2 0.00477 0.00000 0.00000 0.00009 0.00000 27 2 N 1S 0.00000 0.00396 0.00000 0.00000 -0.00208 28 2S 0.00000 0.00531 0.00000 0.00000 -0.00298 29 2PX -0.00424 0.00000 0.00000 -0.00434 0.00000 30 2PY 0.00000 -0.01388 0.00000 0.00000 -0.01736 31 2PZ 0.00000 0.00000 0.00783 0.00000 0.00000 32 3S 0.00000 -0.01292 0.00000 0.00000 0.00380 33 3PX -0.00847 0.00000 0.00000 -0.00694 0.00000 34 3PY 0.00000 -0.02132 0.00000 0.00000 -0.02578 35 3PZ 0.00000 0.00000 0.01180 0.00000 0.00000 36 4S 0.00000 -0.01480 0.00000 0.00000 0.04491 37 4PX 0.01462 0.00000 0.00000 -0.00260 0.00000 38 4PY 0.00000 -0.01561 0.00000 0.00000 -0.01899 39 4PZ 0.00000 0.00000 0.00975 0.00000 0.00000 40 5D 0 0.00000 0.00064 0.00000 0.00000 0.00174 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 0.00095 0.00000 0.00000 43 5D+2 0.00000 0.00365 0.00000 0.00000 -0.00569 44 5D-2 -0.00700 0.00000 0.00000 -0.00061 0.00000 45 3 O 1S -0.00047 -0.00110 0.00000 0.00129 -0.00099 46 2S -0.00074 -0.00211 0.00000 0.00207 -0.00151 47 2PX 0.02848 -0.01399 0.00000 0.00429 0.00001 48 2PY 0.02731 -0.01200 0.00000 -0.00196 0.02902 49 2PZ 0.00000 0.00000 0.00521 0.00000 0.00000 50 3S 0.00316 0.00716 0.00000 -0.00593 0.00314 51 3PX 0.04041 -0.01997 0.00000 0.00590 -0.00077 52 3PY 0.03930 -0.01716 0.00000 -0.00275 0.04049 53 3PZ 0.00000 0.00000 0.00769 0.00000 0.00000 54 4S 0.00727 0.01807 0.00000 -0.00810 -0.00033 55 4PX 0.04302 -0.01328 0.00000 0.00499 0.00188 56 4PY 0.03917 -0.01868 0.00000 -0.00167 0.04773 57 4PZ 0.00000 0.00000 0.00587 0.00000 0.00000 58 5D 0 -0.00010 0.00052 0.00000 -0.00021 0.00049 59 5D+1 0.00000 0.00000 0.00068 0.00000 0.00000 60 5D-1 0.00000 0.00000 -0.00037 0.00000 0.00000 61 5D+2 0.00225 -0.00180 0.00000 0.00010 0.00013 62 5D-2 0.00047 -0.00017 0.00000 -0.00032 0.00123 63 4 O 1S 0.00047 -0.00110 0.00000 -0.00129 -0.00099 64 2S 0.00074 -0.00211 0.00000 -0.00207 -0.00151 65 2PX 0.02848 0.01399 0.00000 0.00429 -0.00001 66 2PY -0.02731 -0.01200 0.00000 0.00196 0.02902 67 2PZ 0.00000 0.00000 0.00521 0.00000 0.00000 68 3S -0.00316 0.00716 0.00000 0.00593 0.00314 69 3PX 0.04041 0.01997 0.00000 0.00590 0.00078 70 3PY -0.03930 -0.01716 0.00000 0.00275 0.04049 71 3PZ 0.00000 0.00000 0.00769 0.00000 0.00000 72 4S -0.00727 0.01808 0.00000 0.00810 -0.00033 73 4PX 0.04301 0.01328 0.00000 0.00499 -0.00188 74 4PY -0.03918 -0.01868 0.00000 0.00167 0.04773 75 4PZ 0.00000 0.00000 0.00587 0.00000 0.00000 76 5D 0 0.00010 0.00052 0.00000 0.00021 0.00049 77 5D+1 0.00000 0.00000 -0.00068 0.00000 0.00000 78 5D-1 0.00000 0.00000 -0.00037 0.00000 0.00000 79 5D+2 -0.00225 -0.00180 0.00000 -0.00010 0.00013 80 5D-2 0.00047 0.00017 0.00000 -0.00032 -0.00123 21 22 23 24 25 21 11PZ 0.00008 22 12D 0 0.00000 0.00023 23 12D+1 0.00000 0.00000 0.00047 24 12D-1 0.00005 0.00000 0.00000 0.00014 25 12D+2 0.00000 -0.00012 0.00000 0.00000 0.00134 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 N 1S 0.00000 -0.00173 0.00000 0.00000 -0.00055 28 2S 0.00000 -0.00230 0.00000 0.00000 -0.00005 29 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 2PY 0.00000 0.00174 0.00000 0.00000 0.00955 31 2PZ 0.00224 0.00000 0.00000 0.00296 0.00000 32 3S 0.00000 0.00533 0.00000 0.00000 -0.00119 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00283 0.00000 0.00000 0.01417 35 3PZ 0.00339 0.00000 0.00000 0.00446 0.00000 36 4S 0.00000 0.00610 0.00000 0.00000 -0.01830 37 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PY 0.00000 0.00163 0.00000 0.00000 0.01027 39 4PZ 0.00280 0.00000 0.00000 0.00369 0.00000 40 5D 0 0.00000 -0.00009 0.00000 0.00000 -0.00090 41 5D+1 0.00000 0.00000 0.00141 0.00000 0.00000 42 5D-1 0.00027 0.00000 0.00000 0.00036 0.00000 43 5D+2 0.00000 -0.00072 0.00000 0.00000 0.00173 44 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 O 1S 0.00000 0.00019 0.00000 0.00000 -0.00082 46 2S 0.00000 0.00050 0.00000 0.00000 -0.00115 47 2PX 0.00000 0.00289 0.00000 0.00000 0.00147 48 2PY 0.00000 0.00243 0.00000 0.00000 -0.00912 49 2PZ 0.00149 0.00000 -0.00675 0.00197 0.00000 50 3S 0.00000 -0.00215 0.00000 0.00000 0.00326 51 3PX 0.00000 0.00409 0.00000 0.00000 0.00252 52 3PY 0.00000 0.00344 0.00000 0.00000 -0.01269 53 3PZ 0.00220 0.00000 -0.00960 0.00291 0.00000 54 4S 0.00000 -0.00459 0.00000 0.00000 0.00277 55 4PX 0.00000 0.00272 0.00000 0.00000 0.00061 56 4PY 0.00000 0.00418 0.00000 0.00000 -0.01552 57 4PZ 0.00168 0.00000 -0.01046 0.00222 0.00000 58 5D 0 0.00000 -0.00012 0.00000 0.00000 -0.00025 59 5D+1 0.00020 0.00000 -0.00037 0.00026 0.00000 60 5D-1 -0.00011 0.00000 0.00026 -0.00014 0.00000 61 5D+2 0.00000 0.00034 0.00000 0.00000 0.00024 62 5D-2 0.00000 0.00000 0.00000 0.00000 -0.00043 63 4 O 1S 0.00000 0.00019 0.00000 0.00000 -0.00082 64 2S 0.00000 0.00050 0.00000 0.00000 -0.00115 65 2PX 0.00000 -0.00289 0.00000 0.00000 -0.00147 66 2PY 0.00000 0.00243 0.00000 0.00000 -0.00912 67 2PZ 0.00149 0.00000 0.00675 0.00197 0.00000 68 3S 0.00000 -0.00215 0.00000 0.00000 0.00326 69 3PX 0.00000 -0.00409 0.00000 0.00000 -0.00252 70 3PY 0.00000 0.00344 0.00000 0.00000 -0.01269 71 3PZ 0.00220 0.00000 0.00960 0.00291 0.00000 72 4S 0.00000 -0.00459 0.00000 0.00000 0.00277 73 4PX 0.00000 -0.00272 0.00000 0.00000 -0.00061 74 4PY 0.00000 0.00418 0.00000 0.00000 -0.01552 75 4PZ 0.00168 0.00000 0.01046 0.00222 0.00000 76 5D 0 0.00000 -0.00012 0.00000 0.00000 -0.00025 77 5D+1 -0.00020 0.00000 -0.00037 -0.00026 0.00000 78 5D-1 -0.00011 0.00000 -0.00026 -0.00014 0.00000 79 5D+2 0.00000 0.00034 0.00000 0.00000 0.00024 80 5D-2 0.00000 0.00000 0.00000 0.00000 0.00043 26 27 28 29 30 26 12D-2 0.00149 27 2 N 1S 0.00000 0.65120 28 2S 0.00000 0.56682 0.50943 29 2PX 0.00062 0.00000 0.00000 0.09384 30 2PY 0.00000 0.01184 0.01757 0.00000 0.13024 31 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3S 0.00000 -0.12290 -0.20661 0.00000 -0.03585 33 3PX 0.00040 0.00000 0.00000 0.14584 0.00000 34 3PY 0.00000 0.01038 0.01678 0.00000 0.19315 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4S 0.00000 -0.11714 -0.18078 0.00000 -0.16117 37 4PX 0.00544 0.00000 0.00000 0.04497 0.00000 38 4PY 0.00000 0.03042 0.04687 0.00000 0.14725 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 5D 0 0.00000 0.00117 0.00220 0.00000 -0.00930 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 5D+2 0.00000 -0.00059 -0.00143 0.00000 0.00131 44 5D-2 -0.00184 0.00000 0.00000 0.01529 0.00000 45 3 O 1S 0.00040 0.00075 0.00096 0.00789 -0.00827 46 2S 0.00034 0.00106 0.00118 0.01278 -0.01358 47 2PX 0.00754 -0.01809 -0.02916 -0.05817 0.04576 48 2PY 0.00927 0.00595 0.00970 0.04152 -0.02441 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S 0.00035 -0.00173 -0.00107 -0.04008 0.04495 51 3PX 0.01073 -0.02695 -0.04240 -0.08118 0.06939 52 3PY 0.01333 0.00979 0.01534 0.05943 -0.03229 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4S 0.00283 0.02638 0.04323 0.02077 0.01428 55 4PX 0.01198 -0.01313 -0.02109 -0.05913 0.03870 56 4PY 0.01286 -0.00524 -0.00806 0.03887 -0.05689 57 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D 0 0.00005 0.00206 0.00297 0.00383 -0.00281 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00066 -0.00156 -0.00225 -0.00142 0.00756 62 5D-2 0.00029 0.00329 0.00480 0.00707 -0.00145 63 4 O 1S -0.00040 0.00075 0.00096 -0.00789 -0.00827 64 2S -0.00034 0.00106 0.00118 -0.01278 -0.01358 65 2PX 0.00754 0.01809 0.02916 -0.05818 -0.04576 66 2PY -0.00927 0.00595 0.00970 -0.04152 -0.02441 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S -0.00035 -0.00173 -0.00107 0.04008 0.04495 69 3PX 0.01073 0.02695 0.04240 -0.08118 -0.06939 70 3PY -0.01333 0.00979 0.01534 -0.05942 -0.03228 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4S -0.00283 0.02638 0.04323 -0.02077 0.01428 73 4PX 0.01198 0.01313 0.02109 -0.05913 -0.03870 74 4PY -0.01287 -0.00524 -0.00806 -0.03887 -0.05689 75 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D 0 -0.00005 0.00206 0.00297 -0.00383 -0.00281 77 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 79 5D+2 -0.00066 -0.00156 -0.00225 0.00142 0.00756 80 5D-2 0.00029 -0.00329 -0.00480 0.00707 0.00145 31 32 33 34 35 31 2PZ 0.08469 32 3S 0.00000 0.64342 33 3PX 0.00000 0.00000 0.22699 34 3PY 0.00000 -0.03269 0.00000 0.28723 35 3PZ 0.12771 0.00000 0.00000 0.00000 0.19257 36 4S 0.00000 0.49767 0.00000 -0.22251 0.00000 37 4PX 0.00000 0.00000 0.06862 0.00000 0.00000 38 4PY 0.00000 -0.11922 0.00000 0.21607 0.00000 39 4PZ 0.10554 0.00000 0.00000 0.00000 0.15914 40 5D 0 0.00000 -0.00837 0.00000 -0.01404 0.00000 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.01018 0.00000 0.00000 0.00000 0.01534 43 5D+2 0.00000 0.00698 0.00000 0.00193 0.00000 44 5D-2 0.00000 0.00000 0.02431 0.00000 0.00000 45 3 O 1S 0.00000 0.00028 0.01280 -0.01214 0.00000 46 2S 0.00000 0.00165 0.01937 -0.01932 0.00000 47 2PX 0.00000 0.09143 -0.09416 0.07203 0.00000 48 2PY 0.00000 -0.03818 0.06169 -0.03721 0.00000 49 2PZ 0.05634 0.00000 0.00000 0.00000 0.08496 50 3S 0.00000 -0.01114 -0.05650 0.06210 0.00000 51 3PX 0.00000 0.12970 -0.13139 0.10877 0.00000 52 3PY 0.00000 -0.05656 0.08822 -0.04934 0.00000 53 3PZ 0.08315 0.00000 0.00000 0.00000 0.12538 54 4S 0.00000 -0.14091 0.03683 0.01229 0.00000 55 4PX 0.00000 0.06633 -0.09757 0.06080 0.00000 56 4PY 0.00000 0.00771 0.05629 -0.08381 0.00000 57 4PZ 0.06344 0.00000 0.00000 0.00000 0.09566 58 5D 0 0.00000 -0.00807 0.00597 -0.00447 0.00000 59 5D+1 0.00739 0.00000 0.00000 0.00000 0.01114 60 5D-1 -0.00406 0.00000 0.00000 0.00000 -0.00612 61 5D+2 0.00000 0.00632 -0.00245 0.01153 0.00000 62 5D-2 0.00000 -0.01309 0.01091 -0.00256 0.00000 63 4 O 1S 0.00000 0.00028 -0.01280 -0.01214 0.00000 64 2S 0.00000 0.00165 -0.01937 -0.01932 0.00000 65 2PX 0.00000 -0.09143 -0.09416 -0.07203 0.00000 66 2PY 0.00000 -0.03818 -0.06169 -0.03720 0.00000 67 2PZ 0.05634 0.00000 0.00000 0.00000 0.08496 68 3S 0.00000 -0.01114 0.05650 0.06210 0.00000 69 3PX 0.00000 -0.12970 -0.13140 -0.10877 0.00000 70 3PY 0.00000 -0.05655 -0.08822 -0.04934 0.00000 71 3PZ 0.08315 0.00000 0.00000 0.00000 0.12538 72 4S 0.00000 -0.14092 -0.03683 0.01229 0.00000 73 4PX 0.00000 -0.06632 -0.09758 -0.06080 0.00000 74 4PY 0.00000 0.00771 -0.05629 -0.08381 0.00000 75 4PZ 0.06344 0.00000 0.00000 0.00000 0.09566 76 5D 0 0.00000 -0.00807 -0.00597 -0.00446 0.00000 77 5D+1 -0.00739 0.00000 0.00000 0.00000 -0.01114 78 5D-1 -0.00406 0.00000 0.00000 0.00000 -0.00612 79 5D+2 0.00000 0.00632 0.00245 0.01153 0.00000 80 5D-2 0.00000 0.01309 0.01091 0.00255 0.00000 36 37 38 39 40 36 4S 0.64283 37 4PX 0.00000 0.04550 38 4PY -0.22627 0.00000 0.17936 39 4PZ 0.00000 0.00000 0.00000 0.13151 40 5D 0 0.00789 0.00000 -0.00850 0.00000 0.00105 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 0.00000 0.01268 0.00000 43 5D+2 -0.01911 0.00000 -0.00121 0.00000 -0.00092 44 5D-2 0.00000 -0.00119 0.00000 0.00000 0.00000 45 3 O 1S 0.03336 -0.00971 -0.00071 0.00000 0.00224 46 2S 0.05148 -0.01262 -0.00339 0.00000 0.00347 47 2PX 0.05711 -0.00443 0.04394 0.00000 -0.00347 48 2PY 0.08481 0.05688 -0.01832 0.00000 0.00465 49 2PZ 0.00000 0.00000 0.00000 0.07021 0.00000 50 3S -0.15090 0.02678 0.02229 0.00000 -0.01000 51 3PX 0.07372 -0.00487 0.06674 0.00000 -0.00540 52 3PY 0.11602 0.08135 -0.02287 0.00000 0.00650 53 3PZ 0.00000 0.00000 0.00000 0.10361 0.00000 54 4S -0.23240 0.06100 0.00483 0.00000 -0.00573 55 4PX 0.05133 0.00965 0.03975 0.00000 -0.00231 56 4PY 0.20263 0.06942 -0.05710 0.00000 0.00767 57 4PZ 0.00000 0.00000 0.00000 0.07906 0.00000 58 5D 0 -0.00290 0.00214 -0.00215 0.00000 0.00034 59 5D+1 0.00000 0.00000 0.00000 0.00920 0.00000 60 5D-1 0.00000 0.00000 0.00000 -0.00505 0.00000 61 5D+2 0.00104 0.00190 0.00778 0.00000 -0.00056 62 5D-2 -0.00400 0.00435 0.00028 0.00000 0.00045 63 4 O 1S 0.03336 0.00971 -0.00071 0.00000 0.00224 64 2S 0.05148 0.01262 -0.00339 0.00000 0.00347 65 2PX -0.05710 -0.00443 -0.04394 0.00000 0.00347 66 2PY 0.08481 -0.05688 -0.01832 0.00000 0.00465 67 2PZ 0.00000 0.00000 0.00000 0.07021 0.00000 68 3S -0.15090 -0.02678 0.02229 0.00000 -0.01000 69 3PX -0.07371 -0.00488 -0.06674 0.00000 0.00540 70 3PY 0.11603 -0.08135 -0.02287 0.00000 0.00650 71 3PZ 0.00000 0.00000 0.00000 0.10361 0.00000 72 4S -0.23240 -0.06100 0.00483 0.00000 -0.00573 73 4PX -0.05133 0.00965 -0.03975 0.00000 0.00231 74 4PY 0.20264 -0.06942 -0.05710 0.00000 0.00767 75 4PZ 0.00000 0.00000 0.00000 0.07906 0.00000 76 5D 0 -0.00290 -0.00214 -0.00215 0.00000 0.00034 77 5D+1 0.00000 0.00000 0.00000 -0.00920 0.00000 78 5D-1 0.00000 0.00000 0.00000 -0.00505 0.00000 79 5D+2 0.00104 -0.00190 0.00778 0.00000 -0.00056 80 5D-2 0.00399 0.00435 -0.00028 0.00000 -0.00045 41 42 43 44 45 41 5D+1 0.00421 42 5D-1 0.00000 0.00122 43 5D+2 0.00000 0.00000 0.00471 44 5D-2 0.00000 0.00000 0.00000 0.00557 45 3 O 1S 0.00000 0.00000 -0.00246 0.00460 0.64000 46 2S 0.00000 0.00000 -0.00380 0.00697 0.56974 47 2PX 0.00000 0.00000 -0.00539 -0.01881 0.00995 48 2PY 0.00000 0.00000 -0.01964 -0.00676 -0.00504 49 2PZ -0.02014 0.00677 0.00000 0.00000 0.00000 50 3S 0.00000 0.00000 0.01098 -0.01977 -0.13716 51 3PX 0.00000 0.00000 -0.00717 -0.02669 0.01061 52 3PY 0.00000 0.00000 -0.02774 -0.00969 -0.00576 53 3PZ -0.02862 0.00999 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 0.01397 -0.01197 -0.14562 55 4PX 0.00000 0.00000 -0.00669 -0.02460 0.00933 56 4PY 0.00000 0.00000 -0.03049 -0.01234 -0.00209 57 4PZ -0.03119 0.00762 0.00000 0.00000 0.00000 58 5D 0 0.00000 0.00000 -0.00016 0.00053 -0.00015 59 5D+1 -0.00112 0.00089 0.00000 0.00000 0.00000 60 5D-1 0.00076 -0.00049 0.00000 0.00000 0.00000 61 5D+2 0.00000 0.00000 -0.00074 -0.00119 -0.00067 62 5D-2 0.00000 0.00000 -0.00098 0.00080 0.00062 63 4 O 1S 0.00000 0.00000 -0.00246 -0.00460 -0.00014 64 2S 0.00000 0.00000 -0.00381 -0.00697 -0.00014 65 2PX 0.00000 0.00000 0.00539 -0.01881 -0.00471 66 2PY 0.00000 0.00000 -0.01964 0.00676 0.00574 67 2PZ 0.02014 0.00677 0.00000 0.00000 0.00000 68 3S 0.00000 0.00000 0.01098 0.01976 0.00002 69 3PX 0.00000 0.00000 0.00717 -0.02669 -0.00575 70 3PY 0.00000 0.00000 -0.02774 0.00969 0.00845 71 3PZ 0.02862 0.00999 0.00000 0.00000 0.00000 72 4S 0.00000 0.00000 0.01397 0.01197 -0.00239 73 4PX 0.00000 0.00000 0.00669 -0.02460 -0.00439 74 4PY 0.00000 0.00000 -0.03048 0.01234 0.00984 75 4PZ 0.03119 0.00762 0.00000 0.00000 0.00000 76 5D 0 0.00000 0.00000 -0.00016 -0.00053 0.00001 77 5D+1 -0.00112 -0.00089 0.00000 0.00000 0.00000 78 5D-1 -0.00076 -0.00049 0.00000 0.00000 0.00000 79 5D+2 0.00000 0.00000 -0.00074 0.00119 0.00000 80 5D-2 0.00000 0.00000 0.00098 0.00080 0.00004 46 47 48 49 50 46 2S 0.52454 47 2PX 0.01533 0.13004 48 2PY -0.00776 0.02752 0.17050 49 2PZ 0.00000 0.00000 0.00000 0.13375 50 3S -0.23085 -0.03856 0.02017 0.00000 0.71158 51 3PX 0.01693 0.18392 0.03840 0.00000 -0.04316 52 3PY -0.00914 0.04055 0.24169 0.00000 0.02445 53 3PZ 0.00000 0.00000 0.00000 0.19209 0.00000 54 4S -0.22676 -0.10114 0.04923 0.00000 0.63923 55 4PX 0.01724 0.15061 0.06010 0.00000 -0.05314 56 4PY -0.00456 0.05748 0.24388 0.00000 0.01477 57 4PZ 0.00000 0.00000 0.00000 0.19127 0.00000 58 5D 0 -0.00017 -0.00492 0.00347 0.00000 0.00007 59 5D+1 0.00000 0.00000 0.00000 0.01025 0.00000 60 5D-1 0.00000 0.00000 0.00000 -0.00635 0.00000 61 5D+2 -0.00115 0.00974 0.00558 0.00000 0.00392 62 5D-2 0.00109 -0.00470 0.00939 0.00000 -0.00374 63 4 O 1S -0.00014 0.00471 0.00574 0.00000 0.00002 64 2S -0.00016 0.00758 0.00952 0.00000 0.00008 65 2PX -0.00758 0.03585 0.01071 0.00000 0.02442 66 2PY 0.00952 -0.01071 0.01314 0.00000 -0.03166 67 2PZ 0.00000 0.00000 0.00000 -0.05878 0.00000 68 3S 0.00008 -0.02442 -0.03166 0.00000 0.00029 69 3PX -0.00964 0.04889 0.01855 0.00000 0.03250 70 3PY 0.01385 -0.01535 0.01618 0.00000 -0.04538 71 3PZ 0.00000 0.00000 0.00000 -0.08145 0.00000 72 4S -0.00455 -0.03831 -0.07776 0.00000 0.01705 73 4PX -0.00716 0.06691 0.03011 0.00000 0.02471 74 4PY 0.01686 -0.02182 0.04224 0.00000 -0.05838 75 4PZ 0.00000 0.00000 0.00000 -0.10686 0.00000 76 5D 0 0.00001 -0.00010 -0.00062 0.00000 0.00004 77 5D+1 0.00000 0.00000 0.00000 0.00042 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00095 0.00000 79 5D+2 0.00015 0.00095 -0.00187 0.00000 -0.00098 80 5D-2 0.00011 -0.00158 0.00007 0.00000 -0.00051 51 52 53 54 55 51 3PX 0.26048 52 3PY 0.05665 0.34273 53 3PZ 0.00000 0.00000 0.27595 54 4S -0.13256 0.06661 0.00000 0.65643 55 4PX 0.21260 0.08731 0.00000 -0.10239 0.18688 56 4PY 0.07929 0.34497 0.00000 0.03301 0.10314 57 4PZ 0.00000 0.00000 0.27407 0.00000 0.00000 58 5D 0 -0.00700 0.00489 0.00000 0.00497 -0.00440 59 5D+1 0.00000 0.00000 0.01483 0.00000 0.00000 60 5D-1 0.00000 0.00000 -0.00917 0.00000 0.00000 61 5D+2 0.01404 0.00806 0.00000 -0.00079 0.01118 62 5D-2 -0.00670 0.01336 0.00000 0.00352 -0.00324 63 4 O 1S 0.00575 0.00845 0.00000 -0.00239 0.00439 64 2S 0.00964 0.01385 0.00000 -0.00455 0.00716 65 2PX 0.04889 0.01535 0.00000 0.03830 0.06691 66 2PY -0.01855 0.01618 0.00000 -0.07776 -0.03011 67 2PZ 0.00000 0.00000 -0.08145 0.00000 0.00000 68 3S -0.03250 -0.04538 0.00000 0.01705 -0.02472 69 3PX 0.06641 0.02648 0.00000 0.05406 0.09329 70 3PY -0.02649 0.01952 0.00000 -0.11122 -0.04351 71 3PZ 0.00000 0.00000 -0.11268 0.00000 0.00000 72 4S -0.05406 -0.11122 0.00000 0.03531 -0.03803 73 4PX 0.09329 0.04351 0.00000 0.03802 0.11009 74 4PY -0.03621 0.05585 0.00000 -0.12124 -0.04988 75 4PZ 0.00000 0.00000 -0.14950 0.00000 0.00000 76 5D 0 -0.00033 -0.00093 0.00000 0.00008 0.00043 77 5D+1 0.00000 0.00000 0.00033 0.00000 0.00000 78 5D-1 0.00000 0.00000 0.00121 0.00000 0.00000 79 5D+2 0.00154 -0.00264 0.00000 -0.00559 -0.00168 80 5D-2 -0.00198 0.00018 0.00000 0.00202 -0.00174 56 57 58 59 60 56 4PY 0.36409 57 4PZ 0.00000 0.27835 58 5D 0 0.00378 0.00000 0.00035 59 5D+1 0.00000 0.01379 0.00000 0.00094 60 5D-1 0.00000 -0.00869 0.00000 -0.00056 0.00033 61 5D+2 0.00817 0.00000 -0.00031 0.00000 0.00000 62 5D-2 0.01136 0.00000 0.00052 0.00000 0.00000 63 4 O 1S 0.00984 0.00000 0.00001 0.00000 0.00000 64 2S 0.01686 0.00000 0.00001 0.00000 0.00000 65 2PX 0.02182 0.00000 0.00010 0.00000 0.00000 66 2PY 0.04224 0.00000 -0.00062 0.00000 0.00000 67 2PZ 0.00000 -0.10686 0.00000 -0.00042 0.00095 68 3S -0.05838 0.00000 0.00004 0.00000 0.00000 69 3PX 0.03621 0.00000 0.00033 0.00000 0.00000 70 3PY 0.05585 0.00000 -0.00093 0.00000 0.00000 71 3PZ 0.00000 -0.14950 0.00000 -0.00033 0.00121 72 4S -0.12124 0.00000 0.00008 0.00000 0.00000 73 4PX 0.04988 0.00000 -0.00043 0.00000 0.00000 74 4PY 0.09962 0.00000 -0.00029 0.00000 0.00000 75 4PZ 0.00000 -0.18330 0.00000 -0.00273 0.00262 76 5D 0 -0.00029 0.00000 0.00002 0.00000 0.00000 77 5D+1 0.00000 0.00273 0.00000 -0.00035 0.00015 78 5D-1 0.00000 0.00262 0.00000 -0.00015 0.00006 79 5D+2 -0.00279 0.00000 -0.00023 0.00000 0.00000 80 5D-2 -0.00106 0.00000 0.00007 0.00000 0.00000 61 62 63 64 65 61 5D+2 0.00108 62 5D-2 -0.00009 0.00102 63 4 O 1S 0.00000 -0.00004 0.64000 64 2S 0.00015 -0.00011 0.56974 0.52454 65 2PX -0.00095 -0.00158 -0.00995 -0.01533 0.13004 66 2PY -0.00187 -0.00007 -0.00504 -0.00776 -0.02752 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S -0.00098 0.00051 -0.13716 -0.23085 0.03857 69 3PX -0.00154 -0.00198 -0.01061 -0.01693 0.18391 70 3PY -0.00264 -0.00018 -0.00576 -0.00914 -0.04055 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4S -0.00559 -0.00202 -0.14562 -0.22676 0.10115 73 4PX 0.00168 -0.00174 -0.00933 -0.01724 0.15061 74 4PY -0.00279 0.00106 -0.00209 -0.00456 -0.05748 75 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D 0 -0.00023 -0.00007 -0.00015 -0.00017 0.00492 77 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 79 5D+2 0.00039 -0.00011 -0.00067 -0.00115 -0.00974 80 5D-2 0.00011 0.00013 -0.00062 -0.00109 -0.00470 66 67 68 69 70 66 2PY 0.17050 67 2PZ 0.00000 0.13375 68 3S 0.02017 0.00000 0.71158 69 3PX -0.03840 0.00000 0.04316 0.26047 70 3PY 0.24169 0.00000 0.02445 -0.05664 0.34273 71 3PZ 0.00000 0.19209 0.00000 0.00000 0.00000 72 4S 0.04923 0.00000 0.63923 0.13256 0.06660 73 4PX -0.06010 0.00000 0.05314 0.21260 -0.08730 74 4PY 0.24388 0.00000 0.01477 -0.07928 0.34497 75 4PZ 0.00000 0.19127 0.00000 0.00000 0.00000 76 5D 0 0.00347 0.00000 0.00007 0.00700 0.00489 77 5D+1 0.00000 -0.01025 0.00000 0.00000 0.00000 78 5D-1 0.00000 -0.00635 0.00000 0.00000 0.00000 79 5D+2 0.00558 0.00000 0.00392 -0.01404 0.00806 80 5D-2 -0.00939 0.00000 0.00374 -0.00670 -0.01336 71 72 73 74 75 71 3PZ 0.27595 72 4S 0.00000 0.65644 73 4PX 0.00000 0.10239 0.18687 74 4PY 0.00000 0.03301 -0.10313 0.36410 75 4PZ 0.27407 0.00000 0.00000 0.00000 0.27835 76 5D 0 0.00000 0.00497 0.00440 0.00378 0.00000 77 5D+1 -0.01483 0.00000 0.00000 0.00000 -0.01379 78 5D-1 -0.00917 0.00000 0.00000 0.00000 -0.00869 79 5D+2 0.00000 -0.00079 -0.01118 0.00817 0.00000 80 5D-2 0.00000 -0.00352 -0.00324 -0.01136 0.00000 76 77 78 79 80 76 5D 0 0.00035 77 5D+1 0.00000 0.00094 78 5D-1 0.00000 0.00056 0.00033 79 5D+2 -0.00031 0.00000 0.00000 0.00108 80 5D-2 -0.00052 0.00000 0.00000 0.00009 0.00102 Full Mulliken population analysis: 1 2 3 4 5 1 1 Na 1S 0.30530 2 2S 0.42346 1.09293 3 3S -0.02175 -0.16971 0.85284 4 4S -0.00761 -0.06433 0.49589 0.43871 5 5S -0.00002 -0.00019 0.00075 -0.00120 0.12352 6 6S 0.00002 0.00022 -0.00271 -0.00440 0.01083 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00035 28 2S 0.00000 0.00000 0.00000 0.00000 -0.00067 29 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 2PY 0.00000 0.00000 0.00000 -0.00001 0.00185 31 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3S 0.00000 0.00000 -0.00001 -0.00010 0.01023 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 -0.00004 -0.00056 0.01164 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4S 0.00001 0.00010 -0.00172 -0.00397 0.07466 37 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PY 0.00001 0.00010 -0.00178 -0.00403 0.03212 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 5D 0 0.00000 0.00000 0.00000 0.00001 -0.00006 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 5D+2 0.00000 0.00000 0.00000 -0.00002 0.00021 44 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00006 46 2S 0.00000 0.00000 0.00000 0.00000 0.00010 47 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 48 2PY 0.00000 0.00000 0.00000 0.00000 -0.00058 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S 0.00000 0.00000 0.00000 0.00000 -0.00199 51 3PX 0.00000 0.00000 0.00000 0.00000 -0.00021 52 3PY 0.00000 0.00000 0.00000 0.00000 -0.00374 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 0.00001 0.00003 -0.00580 55 4PX 0.00000 0.00000 0.00000 0.00002 -0.00010 56 4PY 0.00000 0.00000 0.00006 0.00028 -0.02083 57 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00000 0.00000 0.00000 0.00000 0.00001 62 5D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 63 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00006 64 2S 0.00000 0.00000 0.00000 0.00000 0.00010 65 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 66 2PY 0.00000 0.00000 0.00000 0.00000 -0.00058 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S 0.00000 0.00000 0.00000 0.00000 -0.00199 69 3PX 0.00000 0.00000 0.00000 0.00000 -0.00021 70 3PY 0.00000 0.00000 0.00000 0.00000 -0.00374 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4S 0.00000 0.00000 0.00001 0.00003 -0.00580 73 4PX 0.00000 0.00000 0.00000 0.00002 -0.00010 74 4PY 0.00000 0.00000 0.00006 0.00028 -0.02083 75 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 77 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 79 5D+2 0.00000 0.00000 0.00000 0.00000 0.00001 80 5D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 6 7 8 9 10 6 6S 0.00454 7 7PX 0.00000 0.44939 8 7PY 0.00000 0.00000 0.45397 9 7PZ 0.00000 0.00000 0.00000 0.44912 10 8PX 0.00000 0.32300 0.00000 0.00000 0.80659 11 8PY 0.00000 0.00000 0.32532 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.32280 0.00000 13 9PX 0.00000 0.00567 0.00000 0.00000 0.04130 14 9PY 0.00000 0.00000 0.00583 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00571 0.00000 16 10PX 0.00000 -0.00017 0.00000 0.00000 -0.00171 17 10PY 0.00000 0.00000 -0.00017 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 19 11PX 0.00000 0.00001 0.00000 0.00000 0.00017 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00001 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 N 1S 0.00006 0.00000 0.00000 0.00000 0.00000 28 2S 0.00011 0.00000 0.00000 0.00000 0.00000 29 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 2PY 0.00009 0.00000 0.00000 0.00000 0.00000 31 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3S -0.00252 0.00000 0.00000 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 34 3PY 0.00061 0.00000 -0.00001 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4S 0.00077 0.00000 -0.00026 0.00000 0.00000 37 4PX 0.00000 -0.00001 0.00000 0.00000 -0.00015 38 4PY 0.00153 0.00000 -0.00066 0.00000 0.00000 39 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 40 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 O 1S -0.00005 0.00000 0.00000 0.00000 0.00000 46 2S -0.00009 0.00000 0.00000 0.00000 0.00000 47 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 48 2PY -0.00006 0.00000 0.00000 0.00000 0.00000 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S 0.00154 0.00000 0.00000 0.00000 0.00000 51 3PX -0.00010 0.00000 0.00000 0.00000 0.00000 52 3PY -0.00037 0.00000 0.00000 0.00000 0.00000 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4S 0.00450 0.00000 0.00000 0.00000 0.00001 55 4PX -0.00024 0.00000 0.00000 0.00000 0.00000 56 4PY -0.00174 0.00000 0.00001 0.00000 -0.00004 57 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 4 O 1S -0.00005 0.00000 0.00000 0.00000 0.00000 64 2S -0.00009 0.00000 0.00000 0.00000 0.00000 65 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 66 2PY -0.00006 0.00000 0.00000 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S 0.00154 0.00000 0.00000 0.00000 0.00000 69 3PX -0.00010 0.00000 0.00000 0.00000 0.00000 70 3PY -0.00037 0.00000 0.00000 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4S 0.00450 0.00000 0.00000 0.00000 0.00001 73 4PX -0.00024 0.00000 0.00000 0.00000 0.00000 74 4PY -0.00174 0.00000 0.00001 0.00000 -0.00004 75 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 77 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 79 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 80 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 8PY 0.80997 12 8PZ 0.00000 0.80607 13 9PX 0.00000 0.00000 0.00863 14 9PY 0.04238 0.00000 0.00000 0.01046 15 9PZ 0.00000 0.04161 0.00000 0.00000 0.00830 16 10PX 0.00000 0.00000 0.00055 0.00000 0.00000 17 10PY -0.00170 0.00000 0.00000 -0.00106 0.00000 18 10PZ 0.00000 -0.00139 0.00000 0.00000 -0.00049 19 11PX 0.00000 0.00000 0.00006 0.00000 0.00000 20 11PY -0.00002 0.00000 0.00000 0.00086 0.00000 21 11PZ 0.00000 0.00016 0.00000 0.00000 0.00010 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 N 1S 0.00000 0.00000 0.00000 0.00002 0.00000 28 2S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 30 2PY -0.00004 0.00000 0.00000 0.00043 0.00000 31 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 32 3S -0.00025 0.00000 0.00000 0.00035 0.00000 33 3PX 0.00000 0.00000 0.00021 0.00000 0.00000 34 3PY -0.00070 0.00000 0.00000 0.00267 0.00000 35 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00011 36 4S -0.00336 0.00000 0.00000 0.00682 0.00000 37 4PX 0.00000 0.00000 0.00074 0.00000 0.00000 38 4PY -0.00661 0.00000 0.00000 0.00350 0.00000 39 4PZ 0.00000 -0.00014 0.00000 0.00000 0.00037 40 5D 0 0.00002 0.00000 0.00000 -0.00003 0.00000 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 43 5D+2 0.00003 0.00000 0.00000 0.00017 0.00000 44 5D-2 0.00000 0.00000 0.00003 0.00000 0.00000 45 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PY 0.00000 0.00000 0.00001 -0.00004 0.00000 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S 0.00000 0.00000 -0.00001 -0.00008 0.00000 51 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 52 3PY 0.00000 0.00000 0.00009 -0.00034 0.00000 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4S 0.00002 0.00000 -0.00012 -0.00041 0.00000 55 4PX 0.00001 0.00000 0.00001 0.00000 0.00000 56 4PY 0.00021 0.00000 0.00050 -0.00246 0.00000 57 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003 58 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PY 0.00000 0.00000 0.00001 -0.00004 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S 0.00000 0.00000 -0.00001 -0.00008 0.00000 69 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 70 3PY 0.00000 0.00000 0.00009 -0.00034 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4S 0.00002 0.00000 -0.00012 -0.00041 0.00000 73 4PX 0.00001 0.00000 0.00001 0.00000 0.00000 74 4PY 0.00021 0.00000 0.00050 -0.00246 0.00000 75 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003 76 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 77 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 79 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 80 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 10PX 0.01571 17 10PY 0.00000 0.00553 18 10PZ 0.00000 0.00000 0.00085 19 11PX 0.00045 0.00000 0.00000 0.00042 20 11PY 0.00000 -0.00194 0.00000 0.00000 0.01039 21 11PZ 0.00000 0.00000 0.00011 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 N 1S 0.00000 0.00018 0.00000 0.00000 -0.00004 28 2S 0.00000 0.00026 0.00000 0.00000 -0.00007 29 2PX -0.00008 0.00000 0.00000 -0.00004 0.00000 30 2PY 0.00000 0.00014 0.00000 0.00000 -0.00006 31 2PZ 0.00000 0.00000 0.00014 0.00000 0.00000 32 3S 0.00000 -0.00349 0.00000 0.00000 0.00050 33 3PX -0.00066 0.00000 0.00000 -0.00026 0.00000 34 3PY 0.00000 0.00085 0.00000 0.00000 -0.00044 35 3PZ 0.00000 0.00000 0.00093 0.00000 0.00000 36 4S 0.00000 -0.00775 0.00000 0.00000 0.01299 37 4PX 0.00411 0.00000 0.00000 -0.00040 0.00000 38 4PY 0.00000 0.00135 0.00000 0.00000 -0.00141 39 4PZ 0.00000 0.00000 0.00274 0.00000 0.00000 40 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 -0.00002 0.00000 0.00000 43 5D+2 0.00000 0.00002 0.00000 0.00000 -0.00002 44 5D-2 0.00015 0.00000 0.00000 0.00000 0.00000 45 3 O 1S 0.00000 -0.00003 0.00000 -0.00001 -0.00002 46 2S 0.00001 -0.00005 0.00000 -0.00001 -0.00003 47 2PX 0.00011 -0.00009 0.00000 0.00002 0.00000 48 2PY 0.00017 0.00012 0.00000 0.00000 0.00001 49 2PZ 0.00000 0.00000 0.00003 0.00000 0.00000 50 3S -0.00018 0.00105 0.00000 0.00024 0.00034 51 3PX 0.00074 -0.00056 0.00000 0.00011 -0.00001 52 3PY 0.00110 0.00075 0.00000 -0.00002 0.00008 53 3PZ 0.00000 0.00000 0.00022 0.00000 0.00000 54 4S -0.00093 0.00601 0.00000 0.00079 -0.00008 55 4PX 0.00357 -0.00140 0.00000 0.00041 0.00006 56 4PY 0.00414 0.00282 0.00000 -0.00005 0.00062 57 4PZ 0.00000 0.00000 0.00073 0.00000 0.00000 58 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00001 0.00000 0.00000 0.00000 0.00000 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 4 O 1S 0.00000 -0.00003 0.00000 -0.00001 -0.00002 64 2S 0.00001 -0.00005 0.00000 -0.00001 -0.00003 65 2PX 0.00011 -0.00009 0.00000 0.00002 0.00000 66 2PY 0.00017 0.00012 0.00000 0.00000 0.00001 67 2PZ 0.00000 0.00000 0.00003 0.00000 0.00000 68 3S -0.00018 0.00105 0.00000 0.00024 0.00034 69 3PX 0.00074 -0.00056 0.00000 0.00011 -0.00001 70 3PY 0.00110 0.00075 0.00000 -0.00002 0.00008 71 3PZ 0.00000 0.00000 0.00022 0.00000 0.00000 72 4S -0.00093 0.00601 0.00000 0.00079 -0.00008 73 4PX 0.00357 -0.00140 0.00000 0.00041 0.00006 74 4PY 0.00414 0.00282 0.00000 -0.00005 0.00062 75 4PZ 0.00000 0.00000 0.00073 0.00000 0.00000 76 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 77 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 79 5D+2 0.00001 0.00000 0.00000 0.00000 0.00000 80 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 11PZ 0.00008 22 12D 0 0.00000 0.00023 23 12D+1 0.00000 0.00000 0.00047 24 12D-1 0.00000 0.00000 0.00000 0.00014 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00134 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 N 1S 0.00000 0.00004 0.00000 0.00000 0.00002 28 2S 0.00000 0.00006 0.00000 0.00000 0.00000 29 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 2PY 0.00000 0.00006 0.00000 0.00000 0.00061 31 2PZ 0.00002 0.00000 0.00000 0.00010 0.00000 32 3S 0.00000 -0.00077 0.00000 0.00000 0.00030 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00033 0.00000 0.00000 0.00289 35 3PZ 0.00013 0.00000 0.00000 0.00065 0.00000 36 4S 0.00000 -0.00120 0.00000 0.00000 0.00625 37 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PY 0.00000 0.00021 0.00000 0.00000 0.00233 39 4PZ 0.00043 0.00000 0.00000 0.00135 0.00000 40 5D 0 0.00000 0.00000 0.00000 0.00000 -0.00002 41 5D+1 0.00000 0.00000 0.00004 0.00000 0.00000 42 5D-1 0.00000 0.00000 0.00000 -0.00004 0.00000 43 5D+2 0.00000 -0.00002 0.00000 0.00000 0.00011 44 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00001 48 2PY 0.00000 0.00002 0.00000 0.00000 -0.00007 49 2PZ 0.00001 0.00000 0.00001 0.00001 0.00000 50 3S 0.00000 0.00005 0.00000 0.00000 -0.00011 51 3PX 0.00000 -0.00005 0.00000 0.00000 -0.00007 52 3PY 0.00000 0.00011 0.00000 0.00000 -0.00048 53 3PZ 0.00005 0.00000 0.00006 0.00004 0.00000 54 4S 0.00000 0.00036 0.00000 0.00000 -0.00028 55 4PX 0.00000 -0.00012 0.00000 0.00000 -0.00007 56 4PY 0.00000 0.00050 0.00000 0.00000 -0.00203 57 4PZ 0.00016 0.00000 0.00035 0.00019 0.00000 58 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 5D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 63 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00001 66 2PY 0.00000 0.00002 0.00000 0.00000 -0.00007 67 2PZ 0.00001 0.00000 0.00001 0.00001 0.00000 68 3S 0.00000 0.00005 0.00000 0.00000 -0.00011 69 3PX 0.00000 -0.00005 0.00000 0.00000 -0.00007 70 3PY 0.00000 0.00011 0.00000 0.00000 -0.00048 71 3PZ 0.00005 0.00000 0.00006 0.00004 0.00000 72 4S 0.00000 0.00036 0.00000 0.00000 -0.00028 73 4PX 0.00000 -0.00012 0.00000 0.00000 -0.00007 74 4PY 0.00000 0.00050 0.00000 0.00000 -0.00203 75 4PZ 0.00016 0.00000 0.00035 0.00019 0.00000 76 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 77 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 79 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 80 5D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 26 27 28 29 30 26 12D-2 0.00149 27 2 N 1S 0.00000 0.65120 28 2S 0.00000 0.50576 0.50943 29 2PX 0.00002 0.00000 0.00000 0.09384 30 2PY 0.00000 0.00000 0.00000 0.00000 0.13024 31 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 3S 0.00000 -0.04231 -0.08489 0.00000 0.00000 33 3PX 0.00006 0.00000 0.00000 0.09042 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.11975 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4S 0.00000 -0.01856 -0.03252 0.00000 0.00000 37 4PX 0.00199 0.00000 0.00000 0.00943 0.00000 38 4PY 0.00000 0.00000 0.00000 0.00000 0.03089 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 5D-2 0.00020 0.00000 0.00000 0.00000 0.00000 45 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2PX -0.00001 -0.00001 0.00000 0.00044 0.00022 48 2PY 0.00008 0.00000 0.00000 0.00020 0.00005 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S -0.00001 -0.00001 -0.00001 0.00164 0.00104 51 3PX -0.00004 -0.00055 -0.00085 0.00745 0.00441 52 3PY 0.00056 -0.00011 -0.00017 0.00377 0.00047 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4S -0.00026 0.00130 0.00237 -0.00163 0.00063 55 4PX 0.00014 -0.00126 -0.00231 0.00411 0.00317 56 4PY 0.00210 0.00028 0.00050 0.00318 -0.00170 57 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D 0 0.00000 -0.00002 -0.00002 0.00021 0.00009 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00001 -0.00001 -0.00002 0.00005 0.00039 62 5D-2 0.00000 -0.00005 -0.00006 0.00064 0.00005 63 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PX -0.00001 -0.00001 0.00000 0.00044 0.00022 66 2PY 0.00008 0.00000 0.00000 0.00020 0.00005 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S -0.00001 -0.00001 -0.00001 0.00164 0.00104 69 3PX -0.00004 -0.00055 -0.00085 0.00745 0.00441 70 3PY 0.00056 -0.00011 -0.00017 0.00377 0.00047 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4S -0.00026 0.00130 0.00237 -0.00163 0.00063 73 4PX 0.00014 -0.00126 -0.00231 0.00411 0.00317 74 4PY 0.00210 0.00028 0.00050 0.00318 -0.00170 75 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D 0 0.00000 -0.00002 -0.00002 0.00021 0.00009 77 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 79 5D+2 0.00001 -0.00001 -0.00002 0.00005 0.00039 80 5D-2 0.00000 -0.00005 -0.00006 0.00064 0.00005 31 32 33 34 35 31 2PZ 0.08469 32 3S 0.00000 0.64342 33 3PX 0.00000 0.00000 0.22699 34 3PY 0.00000 0.00000 0.00000 0.28723 35 3PZ 0.07918 0.00000 0.00000 0.00000 0.19257 36 4S 0.00000 0.38164 0.00000 0.00000 0.00000 37 4PX 0.00000 0.00000 0.04409 0.00000 0.00000 38 4PY 0.00000 0.00000 0.00000 0.13882 0.00000 39 4PZ 0.02214 0.00000 0.00000 0.00000 0.10224 40 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 O 1S 0.00000 0.00000 -0.00040 -0.00021 0.00000 46 2S 0.00000 0.00002 -0.00061 -0.00034 0.00000 47 2PX 0.00000 0.00357 0.00794 0.00435 0.00000 48 2PY 0.00000 0.00084 0.00373 0.00041 0.00000 49 2PZ 0.00005 0.00000 0.00000 0.00000 0.00196 50 3S 0.00000 -0.00129 0.01256 0.00777 0.00000 51 3PX 0.00000 0.02506 0.03390 0.02279 0.00000 52 3PY 0.00000 0.00615 0.01848 0.00018 0.00000 53 3PZ 0.00175 0.00000 0.00000 0.00000 0.01433 54 4S 0.00000 -0.04250 -0.01022 0.00192 0.00000 55 4PX 0.00000 0.03010 0.01454 0.01429 0.00000 56 4PY 0.00000 -0.00197 0.01323 -0.01141 0.00000 57 4PZ 0.00482 0.00000 0.00000 0.00000 0.02568 58 5D 0 0.00000 0.00063 0.00061 0.00026 0.00000 59 5D+1 0.00020 0.00000 0.00000 0.00000 0.00135 60 5D-1 0.00006 0.00000 0.00000 0.00000 0.00042 61 5D+2 0.00000 0.00044 0.00008 0.00179 0.00000 62 5D-2 0.00000 0.00151 0.00204 0.00006 0.00000 63 4 O 1S 0.00000 0.00000 -0.00040 -0.00021 0.00000 64 2S 0.00000 0.00002 -0.00061 -0.00034 0.00000 65 2PX 0.00000 0.00357 0.00794 0.00435 0.00000 66 2PY 0.00000 0.00084 0.00373 0.00041 0.00000 67 2PZ 0.00005 0.00000 0.00000 0.00000 0.00196 68 3S 0.00000 -0.00129 0.01256 0.00777 0.00000 69 3PX 0.00000 0.02506 0.03390 0.02279 0.00000 70 3PY 0.00000 0.00615 0.01848 0.00018 0.00000 71 3PZ 0.00175 0.00000 0.00000 0.00000 0.01433 72 4S 0.00000 -0.04250 -0.01022 0.00192 0.00000 73 4PX 0.00000 0.03010 0.01454 0.01429 0.00000 74 4PY 0.00000 -0.00197 0.01323 -0.01141 0.00000 75 4PZ 0.00482 0.00000 0.00000 0.00000 0.02568 76 5D 0 0.00000 0.00063 0.00061 0.00026 0.00000 77 5D+1 0.00020 0.00000 0.00000 0.00000 0.00135 78 5D-1 0.00006 0.00000 0.00000 0.00000 0.00042 79 5D+2 0.00000 0.00044 0.00008 0.00179 0.00000 80 5D-2 0.00000 0.00151 0.00204 0.00006 0.00000 36 37 38 39 40 36 4S 0.64283 37 4PX 0.00000 0.04550 38 4PY 0.00000 0.00000 0.17936 39 4PZ 0.00000 0.00000 0.00000 0.13151 40 5D 0 0.00000 0.00000 0.00000 0.00000 0.00105 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 O 1S 0.00153 0.00079 -0.00003 0.00000 -0.00004 46 2S 0.00250 0.00110 -0.00017 0.00000 -0.00007 47 2PX 0.00283 0.00014 0.00210 0.00000 0.00022 48 2PY -0.00236 0.00272 -0.00050 0.00000 0.00017 49 2PZ 0.00000 0.00000 0.00000 0.00379 0.00000 50 3S -0.04133 -0.01100 0.00515 0.00000 0.00118 51 3PX 0.01426 0.00038 0.01090 0.00000 0.00075 52 3PY -0.01263 0.01329 -0.00273 0.00000 0.00051 53 3PZ 0.00000 0.00000 0.00000 0.02188 0.00000 54 4S -0.12379 -0.03334 0.00149 0.00000 0.00040 55 4PX 0.02487 0.00031 0.01112 0.00000 0.00002 56 4PY -0.05526 0.01943 -0.02121 0.00000 0.00004 57 4PZ 0.00000 0.00000 0.00000 0.04181 0.00000 58 5D 0 0.00009 0.00000 0.00000 0.00000 0.00003 59 5D+1 0.00000 0.00000 0.00000 0.00085 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00026 0.00000 61 5D+2 0.00003 0.00009 0.00061 0.00000 0.00002 62 5D-2 0.00019 0.00010 0.00001 0.00000 0.00003 63 4 O 1S 0.00153 0.00079 -0.00003 0.00000 -0.00004 64 2S 0.00250 0.00110 -0.00017 0.00000 -0.00007 65 2PX 0.00283 0.00014 0.00210 0.00000 0.00022 66 2PY -0.00236 0.00272 -0.00050 0.00000 0.00017 67 2PZ 0.00000 0.00000 0.00000 0.00379 0.00000 68 3S -0.04133 -0.01100 0.00515 0.00000 0.00118 69 3PX 0.01426 0.00039 0.01090 0.00000 0.00075 70 3PY -0.01263 0.01329 -0.00273 0.00000 0.00051 71 3PZ 0.00000 0.00000 0.00000 0.02188 0.00000 72 4S -0.12380 -0.03334 0.00149 0.00000 0.00040 73 4PX 0.02487 0.00031 0.01112 0.00000 0.00002 74 4PY -0.05526 0.01943 -0.02121 0.00000 0.00004 75 4PZ 0.00000 0.00000 0.00000 0.04181 0.00000 76 5D 0 0.00009 0.00000 0.00000 0.00000 0.00003 77 5D+1 0.00000 0.00000 0.00000 0.00085 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00026 0.00000 79 5D+2 0.00003 0.00009 0.00061 0.00000 0.00002 80 5D-2 0.00019 0.00010 0.00001 0.00000 0.00003 41 42 43 44 45 41 5D+1 0.00421 42 5D-1 0.00000 0.00122 43 5D+2 0.00000 0.00000 0.00471 44 5D-2 0.00000 0.00000 0.00000 0.00557 45 3 O 1S 0.00000 0.00000 -0.00004 -0.00013 0.64000 46 2S 0.00000 0.00000 -0.00007 -0.00020 0.51389 47 2PX 0.00000 0.00000 -0.00021 0.00199 0.00000 48 2PY 0.00000 0.00000 0.00128 -0.00022 0.00000 49 2PZ 0.00078 0.00015 0.00000 0.00000 0.00000 50 3S 0.00000 0.00000 0.00116 0.00345 -0.04835 51 3PX 0.00000 0.00000 -0.00034 0.00670 0.00000 52 3PY 0.00000 0.00000 0.00572 -0.00031 0.00000 53 3PZ 0.00456 0.00090 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 0.00087 0.00123 -0.02300 55 4PX 0.00000 0.00000 0.00051 0.00164 0.00000 56 4PY 0.00000 0.00000 0.00477 0.00103 0.00000 57 4PZ 0.00552 0.00076 0.00000 0.00000 0.00000 58 5D 0 0.00000 0.00000 0.00001 0.00004 0.00000 59 5D+1 0.00019 0.00011 0.00000 0.00000 0.00000 60 5D-1 0.00010 0.00001 0.00000 0.00000 0.00000 61 5D+2 0.00000 0.00000 0.00009 0.00023 0.00000 62 5D-2 0.00000 0.00000 0.00019 0.00006 0.00000 63 4 O 1S 0.00000 0.00000 -0.00004 -0.00013 0.00000 64 2S 0.00000 0.00000 -0.00007 -0.00020 0.00000 65 2PX 0.00000 0.00000 -0.00021 0.00199 0.00000 66 2PY 0.00000 0.00000 0.00128 -0.00022 0.00000 67 2PZ 0.00078 0.00015 0.00000 0.00000 0.00000 68 3S 0.00000 0.00000 0.00116 0.00345 0.00000 69 3PX 0.00000 0.00000 -0.00034 0.00670 0.00000 70 3PY 0.00000 0.00000 0.00572 -0.00031 0.00000 71 3PZ 0.00456 0.00090 0.00000 0.00000 0.00000 72 4S 0.00000 0.00000 0.00087 0.00123 -0.00001 73 4PX 0.00000 0.00000 0.00051 0.00164 0.00005 74 4PY 0.00000 0.00000 0.00477 0.00103 0.00000 75 4PZ 0.00552 0.00076 0.00000 0.00000 0.00000 76 5D 0 0.00000 0.00000 0.00001 0.00004 0.00000 77 5D+1 0.00019 0.00011 0.00000 0.00000 0.00000 78 5D-1 0.00010 0.00001 0.00000 0.00000 0.00000 79 5D+2 0.00000 0.00000 0.00009 0.00023 0.00000 80 5D-2 0.00000 0.00000 0.00019 0.00006 0.00000 46 47 48 49 50 46 2S 0.52454 47 2PX 0.00000 0.13004 48 2PY 0.00000 0.00000 0.17050 49 2PZ 0.00000 0.00000 0.00000 0.13375 50 3S -0.09268 0.00000 0.00000 0.00000 0.71158 51 3PX 0.00000 0.11255 0.00000 0.00000 0.00000 52 3PY 0.00000 0.00000 0.14791 0.00000 0.00000 53 3PZ 0.00000 0.00000 0.00000 0.11756 0.00000 54 4S -0.03862 0.00000 0.00000 0.00000 0.48218 55 4PX 0.00000 0.02970 0.00000 0.00000 0.00000 56 4PY 0.00000 0.00000 0.04809 0.00000 0.00000 57 4PZ 0.00000 0.00000 0.00000 0.03772 0.00000 58 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PX 0.00000 -0.00001 0.00000 0.00000 -0.00007 70 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4S -0.00001 -0.00030 0.00000 0.00000 0.00046 73 4PX 0.00008 -0.00177 0.00000 0.00000 -0.00215 74 4PY 0.00000 0.00000 0.00016 0.00000 0.00000 75 4PZ 0.00000 0.00000 0.00000 -0.00041 0.00000 76 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 77 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 79 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 80 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3PX 0.26048 52 3PY 0.00000 0.34273 53 3PZ 0.00000 0.00000 0.27595 54 4S 0.00000 0.00000 0.00000 0.65643 55 4PX 0.13289 0.00000 0.00000 0.00000 0.18688 56 4PY 0.00000 0.21563 0.00000 0.00000 0.00000 57 4PZ 0.00000 0.00000 0.17131 0.00000 0.00000 58 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 4 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00005 64 2S 0.00000 0.00000 0.00000 -0.00001 0.00008 65 2PX -0.00001 0.00000 0.00000 -0.00030 -0.00177 66 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S -0.00007 0.00000 0.00000 0.00046 -0.00215 69 3PX -0.00048 0.00000 0.00000 -0.00249 -0.01180 70 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 71 3PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 72 4S -0.00249 0.00000 0.00000 0.00417 -0.00928 73 4PX -0.01180 0.00000 0.00000 -0.00928 -0.04254 74 4PY 0.00000 0.00125 0.00000 0.00000 0.00000 75 4PZ 0.00000 0.00000 -0.00334 0.00000 0.00000 76 5D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 77 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 79 5D+2 0.00001 0.00000 0.00000 -0.00012 -0.00009 80 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4PY 0.36409 57 4PZ 0.00000 0.27835 58 5D 0 0.00000 0.00000 0.00035 59 5D+1 0.00000 0.00000 0.00000 0.00094 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00033 61 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PY 0.00016 0.00000 0.00000 0.00000 0.00000 67 2PZ 0.00000 -0.00041 0.00000 0.00000 0.00000 68 3S 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PY 0.00125 0.00000 0.00000 0.00000 0.00000 71 3PZ 0.00000 -0.00334 0.00000 0.00000 0.00000 72 4S 0.00000 0.00000 0.00000 0.00000 0.00000 73 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 74 4PY 0.01176 0.00000 0.00000 0.00000 0.00000 75 4PZ 0.00000 -0.02164 0.00000 -0.00006 0.00000 76 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 77 5D+1 0.00000 -0.00006 0.00000 0.00000 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 79 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 80 5D-2 0.00002 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5D+2 0.00108 62 5D-2 0.00000 0.00102 63 4 O 1S 0.00000 0.00000 0.64000 64 2S 0.00000 0.00000 0.51389 0.52454 65 2PX 0.00000 0.00000 0.00000 0.00000 0.13004 66 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S 0.00000 0.00000 -0.04835 -0.09268 0.00000 69 3PX 0.00001 0.00000 0.00000 0.00000 0.11255 70 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4S -0.00012 0.00000 -0.02300 -0.03862 0.00000 73 4PX -0.00009 0.00000 0.00000 0.00000 0.02970 74 4PY 0.00000 0.00002 0.00000 0.00000 0.00000 75 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 77 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 79 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 80 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2PY 0.17050 67 2PZ 0.00000 0.13375 68 3S 0.00000 0.00000 0.71158 69 3PX 0.00000 0.00000 0.00000 0.26047 70 3PY 0.14791 0.00000 0.00000 0.00000 0.34273 71 3PZ 0.00000 0.11756 0.00000 0.00000 0.00000 72 4S 0.00000 0.00000 0.48218 0.00000 0.00000 73 4PX 0.00000 0.00000 0.00000 0.13289 0.00000 74 4PY 0.04809 0.00000 0.00000 0.00000 0.21563 75 4PZ 0.00000 0.03772 0.00000 0.00000 0.00000 76 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 77 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 79 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 80 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PZ 0.27595 72 4S 0.00000 0.65644 73 4PX 0.00000 0.00000 0.18687 74 4PY 0.00000 0.00000 0.00000 0.36410 75 4PZ 0.17131 0.00000 0.00000 0.00000 0.27835 76 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 77 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 78 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 79 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 80 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 5D 0 0.00035 77 5D+1 0.00000 0.00094 78 5D-1 0.00000 0.00000 0.00033 79 5D+2 0.00000 0.00000 0.00000 0.00108 80 5D-2 0.00000 0.00000 0.00000 0.00000 0.00102 Gross orbital populations: 1 1 1 Na 1S 0.69943 2 2S 1.28257 3 3S 1.15189 4 4S 0.84903 5 5S 0.19706 6 6S 0.01591 7 7PX 0.77789 8 7PY 0.78405 9 7PZ 0.77750 10 8PX 1.16912 11 8PY 1.16552 12 8PZ 1.16909 13 9PX 0.05816 14 9PY 0.06572 15 9PZ 0.05578 16 10PX 0.03586 17 10PY 0.00946 18 10PZ 0.00470 19 11PX 0.00336 20 11PY 0.02268 21 11PZ 0.00147 22 12D 0 0.00066 23 12D+1 0.00134 24 12D-1 0.00269 25 12D+2 0.00763 26 12D-2 0.00892 27 2 N 1S 1.09514 28 2S 0.89634 29 2PX 0.23377 30 2PY 0.30155 31 2PZ 0.20005 32 3S 0.94726 33 3PX 0.55261 34 3PY 0.64675 35 3PZ 0.46326 36 4S 0.67856 37 4PX 0.09328 38 4PY 0.38924 39 4PZ 0.39782 40 5D 0 0.00748 41 5D+1 0.02655 42 5D-1 0.00501 43 5D+2 0.03309 44 5D-2 0.03693 45 3 O 1S 1.08401 46 2S 0.90928 47 2PX 0.29377 48 2PY 0.37263 49 2PZ 0.29540 50 3S 1.03215 51 3PX 0.61577 52 3PY 0.73787 53 3PZ 0.60521 54 4S 0.87199 55 4PX 0.38535 56 4PY 0.57597 57 4PZ 0.54197 58 5D 0 0.00224 59 5D+1 0.00360 60 5D-1 0.00119 61 5D+2 0.00472 62 5D-2 0.00579 63 4 O 1S 1.08401 64 2S 0.90928 65 2PX 0.29377 66 2PY 0.37263 67 2PZ 0.29540 68 3S 1.03215 69 3PX 0.61576 70 3PY 0.73787 71 3PZ 0.60521 72 4S 0.87199 73 4PX 0.38534 74 4PY 0.57598 75 4PZ 0.54197 76 5D 0 0.00224 77 5D+1 0.00360 78 5D-1 0.00119 79 5D+2 0.00472 80 5D-2 0.00579 Condensed to atoms (all electrons): 1 2 3 4 1 Na 10.190113 0.147328 -0.009972 -0.009972 2 N 0.147328 6.527724 0.164823 0.164819 3 O -0.009972 0.164823 8.292621 -0.108567 4 O -0.009972 0.164819 -0.108567 8.292624 Mulliken atomic charges: 1 1 Na 0.682503 2 N -0.004694 3 O -0.338905 4 O -0.338904 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.682503 2 N -0.004694 3 O -0.338905 4 O -0.338904 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Na 0.687153 2 N 1.032244 3 O -0.859723 4 O -0.859674 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Na 0.687153 2 N 1.032244 3 O -0.859723 4 O -0.859674 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 300.9244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -9.8562 Z= 0.0000 Tot= 9.8562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9952 YY= -12.1328 ZZ= -20.7421 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0385 YY= 7.8239 ZZ= -0.7854 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -48.1063 ZZZ= 0.0000 XYY= -0.0001 XXY= -11.5967 XXZ= 0.0000 XZZ= 0.0000 YZZ= -6.0294 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -111.4363 YYYY= -147.0867 ZZZZ= -21.8352 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -52.4963 XXZZ= -20.8620 YYZZ= -32.8016 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.128361798994D+02 E-N=-1.101963599204D+03 KE= 3.666222670212D+02 Symmetry A' KE= 3.461929862617D+02 Symmetry A" KE= 2.042928075954D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -38.505084 56.236254 2 O -19.070093 29.130434 3 O -19.070065 29.133705 4 O -14.410531 22.061980 5 O -2.264527 6.697017 6 O -1.201869 5.933235 7 O -1.201723 5.934364 8 O -1.199435 5.900902 9 O -1.119523 2.618608 10 O -0.954324 2.906825 11 O -0.553714 2.908763 12 O -0.432123 1.989047 13 O -0.425634 1.825097 14 O -0.424942 2.605533 15 O -0.239484 2.456308 16 O -0.224523 2.536530 17 O -0.180477 2.436531 18 V -0.088643 0.490688 19 V -0.016203 0.394002 20 V -0.010345 0.236174 21 V 0.007751 2.154611 22 V 0.017387 0.267156 23 V 0.041540 0.312216 24 V 0.051267 0.278128 25 V 0.054300 0.545983 26 V 0.085874 0.488736 27 V 0.304196 1.243925 28 V 0.312142 1.101202 29 V 0.316239 0.623824 30 V 0.328958 0.850874 31 V 0.329404 1.766595 32 V 0.359205 1.413322 33 V 0.374813 2.483257 34 V 0.377516 1.503630 35 V 0.470186 2.944625 36 V 0.519032 1.969157 37 V 0.706138 2.044259 38 V 0.735110 2.421234 39 V 0.783439 2.664606 40 V 0.850556 2.762709 41 V 0.851586 2.200694 42 V 0.877846 2.587216 43 V 0.878582 2.392200 44 V 0.937857 2.393395 45 V 0.974980 2.439062 46 V 1.073265 2.948862 47 V 1.352092 4.066865 48 V 1.533682 4.348175 49 V 1.811703 3.326325 50 V 1.900496 3.286815 51 V 1.917035 5.148716 52 V 2.018822 6.763561 53 V 2.376598 4.283639 54 V 2.389627 4.206570 55 V 2.869408 4.528789 56 V 2.879195 4.614278 57 V 2.884110 4.574708 58 V 2.928752 4.612069 59 V 3.125646 5.446446 60 V 3.131216 5.050685 61 V 3.401501 6.131508 62 V 3.406978 5.160055 63 V 3.542117 6.977289 64 V 3.728394 6.276678 65 V 3.796161 8.399047 66 V 4.090527 8.776186 67 V 4.373568 15.102304 68 V 4.388054 13.610290 69 V 4.433314 11.534838 70 V 4.560445 15.150003 71 V 4.871995 11.648537 72 V 4.899494 11.649706 73 V 4.899595 11.662688 74 V 4.991497 11.617426 75 V 5.437148 11.918964 76 V 6.046021 11.550489 77 V 35.339533 88.979709 78 V 49.831219 123.760343 79 V 49.956450 123.707408 80 V 96.162010 246.443138 Total kinetic energy from orbitals= 3.666222670212D+02 Exact polarizability: 36.246 -0.002 63.182 0.000 0.001 19.058 Approx polarizability: 71.765 0.000 76.012 0.000 0.000 20.600 ******************************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: NaNO2 Frequency Storage needed: 19682 in NPA, 25882 in NBO ( 33554365 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Na 1 S Cor( 1S) 2.00000 -38.26043 2 Na 1 S Cor( 2S) 1.99955 -2.50517 3 Na 1 S Val( 3S) 0.14288 -0.06944 4 Na 1 S Ryd( 4S) 0.00046 0.11812 5 Na 1 S Ryd( 5S) 0.00001 2.23262 6 Na 1 S Ryd( 6S) 0.00000 95.89226 7 Na 1 px Cor( 2p) 1.99987 -1.20156 8 Na 1 px Val( 3p) 0.02539 -0.00278 9 Na 1 px Ryd( 4p) 0.00056 0.11349 10 Na 1 px Ryd( 5p) 0.00018 0.52719 11 Na 1 px Ryd( 6p) 0.00000 4.28582 12 Na 1 py Cor( 2p) 1.99906 -1.19625 13 Na 1 py Val( 3p) 0.01250 0.03182 14 Na 1 py Ryd( 4p) 0.00267 0.13236 15 Na 1 py Ryd( 5p) 0.00008 0.67351 16 Na 1 py Ryd( 6p) 0.00000 4.46848 17 Na 1 pz Cor( 2p) 1.99986 -1.20172 18 Na 1 pz Val( 3p) 0.00029 -0.00840 19 Na 1 pz Ryd( 4p) 0.00003 0.10375 20 Na 1 pz Ryd( 5p) 0.00000 0.46308 21 Na 1 pz Ryd( 6p) 0.00000 4.24600 22 Na 1 dxy Ryd( 3d) 0.00083 0.57495 23 Na 1 dxz Ryd( 3d) 0.00051 0.32127 24 Na 1 dyz Ryd( 3d) 0.00010 0.43341 25 Na 1 dx2y2 Ryd( 3d) 0.00087 0.56003 26 Na 1 dz2 Ryd( 3d) 0.00021 0.41465 27 N 2 S Cor( 1S) 1.99974 -14.28313 28 N 2 S Val( 2S) 1.40368 -0.52764 29 N 2 S Ryd( 3S) 0.02924 0.86664 30 N 2 S Ryd( 4S) 0.00001 35.19134 31 N 2 px Val( 2p) 0.91405 -0.11683 32 N 2 px Ryd( 3p) 0.02044 0.69890 33 N 2 px Ryd( 4p) 0.00013 4.23395 34 N 2 py Val( 2p) 1.43867 -0.21767 35 N 2 py Ryd( 3p) 0.01013 0.73766 36 N 2 py Ryd( 4p) 0.00007 3.89360 37 N 2 pz Val( 2p) 1.05086 -0.20516 38 N 2 pz Ryd( 3p) 0.00073 0.68736 39 N 2 pz Ryd( 4p) 0.00000 3.66234 40 N 2 dxy Ryd( 3d) 0.00367 3.03487 41 N 2 dxz Ryd( 3d) 0.00430 2.19586 42 N 2 dyz Ryd( 3d) 0.00138 2.05849 43 N 2 dx2y2 Ryd( 3d) 0.00409 2.46978 44 N 2 dz2 Ryd( 3d) 0.00085 2.48103 45 O 3 S Cor( 1S) 1.99982 -18.87741 46 O 3 S Val( 2S) 1.75937 -0.82903 47 O 3 S Ryd( 3S) 0.00315 1.40493 48 O 3 S Ryd( 4S) 0.00000 49.74812 49 O 3 px Val( 2p) 1.46009 -0.20853 50 O 3 px Ryd( 3p) 0.00241 0.88798 51 O 3 px Ryd( 4p) 0.00012 5.13580 52 O 3 py Val( 2p) 1.76297 -0.21835 53 O 3 py Ryd( 3p) 0.00404 0.91843 54 O 3 py Ryd( 4p) 0.00004 4.95096 55 O 3 pz Val( 2p) 1.46780 -0.21102 56 O 3 pz Ryd( 3p) 0.00153 0.89395 57 O 3 pz Ryd( 4p) 0.00001 4.82878 58 O 3 dxy Ryd( 3d) 0.00133 3.43587 59 O 3 dxz Ryd( 3d) 0.00119 3.01579 60 O 3 dyz Ryd( 3d) 0.00043 2.92343 61 O 3 dx2y2 Ryd( 3d) 0.00133 3.25151 62 O 3 dz2 Ryd( 3d) 0.00041 3.09470 63 O 4 S Cor( 1S) 1.99982 -18.87741 64 O 4 S Val( 2S) 1.75937 -0.82903 65 O 4 S Ryd( 3S) 0.00315 1.40493 66 O 4 S Ryd( 4S) 0.00000 49.74812 67 O 4 px Val( 2p) 1.46008 -0.20853 68 O 4 px Ryd( 3p) 0.00241 0.88798 69 O 4 px Ryd( 4p) 0.00012 5.13581 70 O 4 py Val( 2p) 1.76298 -0.21835 71 O 4 py Ryd( 3p) 0.00404 0.91843 72 O 4 py Ryd( 4p) 0.00004 4.95095 73 O 4 pz Val( 2p) 1.46780 -0.21102 74 O 4 pz Ryd( 3p) 0.00153 0.89395 75 O 4 pz Ryd( 4p) 0.00001 4.82878 76 O 4 dxy Ryd( 3d) 0.00133 3.43585 77 O 4 dxz Ryd( 3d) 0.00119 3.01579 78 O 4 dyz Ryd( 3d) 0.00043 2.92343 79 O 4 dx2y2 Ryd( 3d) 0.00133 3.25153 80 O 4 dz2 Ryd( 3d) 0.00041 3.09470 WARNING: Population inversion found on atom Na 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Na 1 0.81411 9.99834 0.18105 0.00651 10.18589 N 2 0.11796 1.99974 4.80726 0.07504 6.88204 O 3 -0.46603 1.99982 6.45023 0.01598 8.46603 O 4 -0.46603 1.99982 6.45023 0.01598 8.46603 ======================================================================= * Total * 0.00000 15.99772 17.88877 0.11352 34.00000 Natural Population -------------------------------------------------------- Core 15.99772 ( 99.9857% of 16) Valence 17.88877 ( 99.3820% of 18) Natural Minimal Basis 33.88648 ( 99.6661% of 34) Natural Rydberg Basis 0.11352 ( 0.3339% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Na 1 [core]3S( 0.14)3p( 0.04) N 2 [core]2S( 1.40)2p( 3.40)3S( 0.03)3p( 0.03)3d( 0.01) O 3 [core]2S( 1.76)2p( 4.69)3p( 0.01) O 4 [core]2S( 1.76)2p( 4.69)3p( 0.01) 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 32.66767 1.33233 8 4 0 5 4 4 0.53 2(2) 1.90 32.66767 1.33233 8 4 0 5 4 4 0.53 3(1) 1.80 33.12073 0.87927 8 3 0 6 1 2 0.53 4(2) 1.80 33.12073 0.87927 8 3 0 6 1 2 0.53 5(1) 1.70 33.12073 0.87927 8 3 0 6 1 2 0.53 6(2) 1.70 33.12073 0.87927 8 3 0 6 1 2 0.53 7(1) 1.60 33.12073 0.87927 8 3 0 6 1 2 0.53 8(2) 1.60 33.12073 0.87927 8 3 0 6 1 2 0.53 9(1) 1.50 33.12073 0.87927 8 3 0 6 1 2 0.53 10(2) 1.50 33.12073 0.87927 8 3 0 6 1 2 0.53 11(1) 1.80 33.12073 0.87927 8 3 0 6 1 2 0.53 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99771 ( 99.986% of 16) Valence Lewis 17.12301 ( 95.128% of 18) ================== ============================ Total Lewis 33.12073 ( 97.414% of 34) ----------------------------------------------------- Valence non-Lewis 0.82296 ( 2.420% of 34) Rydberg non-Lewis 0.05631 ( 0.166% of 34) ================== ============================ Total non-Lewis 0.87927 ( 2.586% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99796) BD ( 1) N 2 - O 3 ( 35.83%) 0.5986* N 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0262 0.0006 0.0000 -0.0440 0.0362 0.0000 0.0000 ( 64.17%) 0.8010* O 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0108 -0.0022 0.0000 0.0303 -0.0177 0.0000 0.0000 2. (1.98905) BD ( 2) N 2 - O 3 ( 45.66%) 0.6757* N 2 s( 27.42%)p 2.64( 72.41%)d 0.01( 0.18%) 0.0002 0.5153 0.0927 -0.0004 -0.7025 0.0722 0.0020 0.4737 -0.0311 -0.0026 0.0000 0.0000 0.0000 -0.0362 0.0000 0.0000 0.0100 -0.0195 ( 54.34%) 0.7372* O 3 s( 25.91%)p 2.85( 73.95%)d 0.01( 0.14%) 0.0001 0.5070 0.0447 -0.0001 0.7511 -0.0340 -0.0017 -0.4172 0.0098 0.0001 0.0000 0.0000 0.0000 -0.0278 0.0000 0.0000 0.0190 -0.0176 3. (1.98905) BD ( 1) N 2 - O 4 ( 45.66%) 0.6757* N 2 s( 27.42%)p 2.64( 72.41%)d 0.01( 0.18%) 0.0002 0.5153 0.0927 -0.0004 0.7025 -0.0722 -0.0020 0.4737 -0.0311 -0.0026 0.0000 0.0000 0.0000 0.0362 0.0000 0.0000 0.0100 -0.0195 ( 54.34%) 0.7372* O 4 s( 25.91%)p 2.85( 73.95%)d 0.01( 0.14%) 0.0001 0.5070 0.0447 -0.0001 -0.7511 0.0340 0.0017 -0.4172 0.0098 0.0001 0.0000 0.0000 0.0000 0.0278 0.0000 0.0000 0.0190 -0.0176 4. (2.00000) CR ( 1)Na 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99955) CR ( 2)Na 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99987) CR ( 3)Na 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99906) CR ( 4)Na 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99986) CR ( 5)Na 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99974) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99982) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99982) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (0.15496) LP*( 1)Na 1 s( 92.10%)p 0.08( 7.36%)d 0.01( 0.54%) 0.0000 0.0000 0.9597 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2477 0.1102 0.0073 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0720 0.0161 13. (0.02645) LP*( 2)Na 1 s( 0.00%)p 1.00( 97.86%)d 0.02( 2.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9796 -0.1378 -0.0054 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1462 0.0000 0.0000 0.0000 0.0000 14. (0.00384) LP*( 3)Na 1 s( 12.44%)p 6.74( 83.88%)d 0.30( 3.68%) 0.0000 0.0000 -0.1943 0.2943 -0.0054 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8807 -0.2495 -0.0301 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0198 -0.1907 15. (0.00078) LP*( 4)Na 1 s( 16.96%)p 4.42( 75.02%)d 0.47( 8.02%) 0.0000 0.0000 -0.1434 0.3840 0.0396 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1105 0.8335 -0.2036 0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2295 0.1658 16. (1.91349) LP ( 1) N 2 s( 46.48%)p 1.15( 53.52%)d 0.00( 0.01%) -0.0002 0.6788 -0.0628 0.0002 0.0000 0.0000 0.0000 -0.7295 -0.0547 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 0.0083 17. (1.98332) LP ( 1) O 3 s( 74.03%)p 0.35( 25.96%)d 0.00( 0.01%) -0.0003 0.8603 -0.0134 0.0001 -0.4161 0.0033 -0.0046 0.2940 -0.0013 0.0028 0.0000 0.0000 0.0000 0.0058 0.0000 0.0000 -0.0022 0.0056 18. (1.89873) LP ( 2) O 3 s( 0.23%)p99.99( 99.72%)d 0.23( 0.05%) -0.0003 0.0473 0.0032 -0.0001 -0.5092 -0.0066 0.0006 -0.8589 -0.0151 -0.0006 0.0000 0.0000 0.0000 -0.0107 0.0000 0.0000 -0.0203 -0.0001 19. (1.98332) LP ( 1) O 4 s( 74.03%)p 0.35( 25.96%)d 0.00( 0.01%) -0.0003 0.8603 -0.0134 0.0001 0.4161 -0.0033 0.0046 0.2940 -0.0013 0.0028 0.0000 0.0000 0.0000 -0.0058 0.0000 0.0000 -0.0022 0.0056 20. (1.89873) LP ( 2) O 4 s( 0.23%)p99.99( 99.72%)d 0.23( 0.05%) -0.0003 0.0473 0.0032 -0.0001 0.5092 0.0066 -0.0006 -0.8589 -0.0151 -0.0006 0.0000 0.0000 0.0000 0.0107 0.0000 0.0000 -0.0203 -0.0001 21. (1.46936) LP ( 3) O 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0015 -0.0021 0.0000 -0.0276 -0.0170 0.0000 0.0000 22. (0.00051) RY*( 1)Na 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 23. (0.00043) RY*( 2)Na 1 s( 0.00%)p 1.00( 42.05%)d 1.38( 57.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1261 -0.1128 0.6249 0.0366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7613 0.0000 0.0000 0.0000 0.0000 24. (0.00040) RY*( 3)Na 1 s( 0.00%)p 1.00( 79.88%)d 0.25( 20.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8411 0.2954 0.0199 -0.0610 0.0000 -0.0001 0.4485 0.0000 0.0000 25. (0.00007) RY*( 4)Na 1 s( 0.00%)p 1.00( 82.04%)d 0.22( 17.96%) 26. (0.00006) RY*( 5)Na 1 s( 24.09%)p 1.93( 46.52%)d 1.22( 29.39%) 27. (0.00003) RY*( 6)Na 1 s( 0.00%)p 1.00( 22.76%)d 3.39( 77.24%) 28. (0.00003) RY*( 7)Na 1 s( 33.79%)p 1.04( 35.24%)d 0.92( 30.97%) 29. (0.00000) RY*( 8)Na 1 s( 0.41%)p99.99( 99.23%)d 0.89( 0.36%) 30. (0.00000) RY*( 9)Na 1 s( 0.00%)p 1.00( 78.05%)d 0.28( 21.95%) 31. (0.00000) RY*(10)Na 1 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 32. (0.00000) RY*(11)Na 1 s( 0.00%)p 1.00( 98.79%)d 0.01( 1.21%) 33. (0.00000) RY*(12)Na 1 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 34. (0.00000) RY*(13)Na 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 35. (0.00000) RY*(14)Na 1 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.00%) 36. (0.00000) RY*(15)Na 1 s( 47.03%)p 0.66( 30.85%)d 0.47( 22.11%) 37. (0.00000) RY*(16)Na 1 s( 62.37%)p 0.13( 8.04%)d 0.47( 29.60%) 38. (0.00000) RY*(17)Na 1 s( 10.85%)p 1.28( 13.83%)d 6.94( 75.32%) 39. (0.01583) RY*( 1) N 2 s( 0.00%)p 1.00( 92.38%)d 0.08( 7.62%) 0.0000 0.0000 0.0000 0.0000 0.1121 0.9541 -0.0311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2760 0.0000 0.0000 0.0000 0.0000 40. (0.01285) RY*( 2) N 2 s( 69.87%)p 0.03( 2.23%)d 0.40( 27.90%) 0.0000 -0.0580 0.8339 0.0037 0.0000 0.0000 0.0000 -0.1180 -0.0848 0.0339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5270 -0.0357 41. (0.00633) RY*( 3) N 2 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 0.0012 0.0000 0.0000 0.9990 0.0015 0.0000 0.0000 42. (0.00298) RY*( 4) N 2 s( 4.38%)p16.98( 74.42%)d 4.84( 21.20%) 0.0000 -0.0637 0.1948 0.0424 0.0000 0.0000 0.0000 -0.0128 -0.8610 0.0525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4562 0.0623 43. (0.00104) RY*( 5) N 2 s( 0.00%)p 1.00( 16.79%)d 4.96( 83.21%) 0.0000 0.0000 0.0000 0.0000 -0.0216 0.2560 -0.3192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9122 0.0000 0.0000 0.0000 0.0000 44. (0.00003) RY*( 6) N 2 s( 14.78%)p 3.47( 51.29%)d 2.30( 33.94%) 45. (0.00002) RY*( 7) N 2 s( 5.59%)p 2.78( 15.55%)d14.11( 78.86%) 46. (0.00000) RY*( 8) N 2 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 9) N 2 s( 0.00%)p 1.00( 91.09%)d 0.10( 8.91%) 48. (0.00000) RY*(10) N 2 s( 95.74%)p 0.00( 0.43%)d 0.04( 3.82%) 49. (0.00000) RY*(11) N 2 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 50. (0.00000) RY*(12) N 2 s( 8.33%)p 6.90( 57.49%)d 4.10( 34.18%) 51. (0.00000) RY*(13) N 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 52. (0.00442) RY*( 1) O 3 s( 0.22%)p99.99( 96.31%)d15.71( 3.47%) 0.0000 -0.0048 0.0466 0.0034 -0.0017 -0.4410 -0.0168 0.0147 -0.8763 -0.0168 0.0000 0.0000 0.0000 0.0764 0.0000 0.0000 0.1695 -0.0127 53. (0.00184) RY*( 2) O 3 s( 0.00%)p 1.00( 95.25%)d 0.05( 4.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0179 0.9757 0.0092 0.0000 -0.2117 0.0523 0.0000 0.0000 54. (0.00164) RY*( 3) O 3 s( 61.14%)p 0.56( 34.54%)d 0.07( 4.33%) 0.0000 -0.0135 0.7817 0.0072 -0.0419 -0.4569 0.1965 0.0224 0.2937 -0.0974 0.0000 0.0000 0.0000 0.2058 0.0000 0.0000 0.0294 0.0091 55. (0.00004) RY*( 4) O 3 s( 2.88%)p14.45( 41.68%)d19.23( 55.44%) 56. (0.00000) RY*( 5) O 3 s( 99.93%)p 0.00( 0.02%)d 0.00( 0.05%) 57. (0.00000) RY*( 6) O 3 s( 0.90%)p99.99( 98.13%)d 1.07( 0.96%) 58. (0.00000) RY*( 7) O 3 s( 29.28%)p 0.99( 29.11%)d 1.42( 41.61%) 59. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 60. (0.00000) RY*( 9) O 3 s( 5.04%)p17.61( 88.68%)d 1.25( 6.28%) 61. (0.00000) RY*(10) O 3 s( 0.00%)p 1.00( 4.59%)d20.81( 95.41%) 62. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 63. (0.00001) RY*(12) O 3 s( 0.12%)p73.66( 9.02%)d99.99( 90.86%) 64. (0.00000) RY*(13) O 3 s( 0.32%)p 8.90( 2.88%)d99.99( 96.79%) 65. (0.00442) RY*( 1) O 4 s( 0.22%)p99.99( 96.31%)d15.71( 3.47%) 0.0000 -0.0048 0.0466 0.0034 0.0017 0.4410 0.0168 0.0147 -0.8763 -0.0168 0.0000 0.0000 0.0000 -0.0764 0.0000 0.0000 0.1695 -0.0127 66. (0.00164) RY*( 2) O 4 s( 61.14%)p 0.56( 34.54%)d 0.07( 4.33%) 0.0000 -0.0135 0.7817 0.0072 0.0419 0.4569 -0.1965 0.0224 0.2937 -0.0974 0.0000 0.0000 0.0000 -0.2058 0.0000 0.0000 0.0294 0.0091 67. (0.00161) RY*( 3) O 4 s( 0.00%)p 1.00( 95.23%)d 0.05( 4.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0053 0.9758 0.0093 0.0000 0.2120 0.0525 0.0000 0.0000 68. (0.00004) RY*( 4) O 4 s( 2.88%)p14.45( 41.68%)d19.23( 55.44%) 69. (0.00000) RY*( 5) O 4 s( 0.91%)p99.99( 98.15%)d 1.03( 0.94%) 70. (0.00000) RY*( 6) O 4 s( 29.66%)p 1.03( 30.43%)d 1.35( 39.92%) 71. (0.00000) RY*( 7) O 4 s( 4.80%)p18.40( 88.35%)d 1.43( 6.84%) 72. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 73. (0.00000) RY*( 9) O 4 s( 99.93%)p 0.00( 0.02%)d 0.00( 0.05%) 74. (0.00000) RY*(10) O 4 s( 0.00%)p 1.00( 4.59%)d20.80( 95.41%) 75. (0.00000) RY*(11) O 4 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 76. (0.00001) RY*(12) O 4 s( 0.00%)p 1.00( 8.04%)d11.44( 91.96%) 77. (0.00000) RY*(13) O 4 s( 0.30%)p 9.51( 2.86%)d99.99( 96.84%) 78. (0.52210) BD*( 1) N 2 - O 3 ( 64.17%) 0.8010* N 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0262 0.0006 0.0000 -0.0440 0.0362 0.0000 0.0000 ( 35.83%) -0.5986* O 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0108 -0.0022 0.0000 0.0303 -0.0177 0.0000 0.0000 79. (0.05742) BD*( 2) N 2 - O 3 ( 54.34%) 0.7372* N 2 s( 27.42%)p 2.64( 72.41%)d 0.01( 0.18%) 0.0002 0.5153 0.0927 -0.0004 -0.7025 0.0722 0.0020 0.4737 -0.0311 -0.0026 0.0000 0.0000 0.0000 -0.0362 0.0000 0.0000 0.0100 -0.0195 ( 45.66%) -0.6757* O 3 s( 25.91%)p 2.85( 73.95%)d 0.01( 0.14%) 0.0001 0.5070 0.0447 -0.0001 0.7511 -0.0340 -0.0017 -0.4172 0.0098 0.0001 0.0000 0.0000 0.0000 -0.0278 0.0000 0.0000 0.0190 -0.0176 80. (0.05742) BD*( 1) N 2 - O 4 ( 54.34%) 0.7372* N 2 s( 27.42%)p 2.64( 72.41%)d 0.01( 0.18%) 0.0002 0.5153 0.0927 -0.0004 0.7025 -0.0722 -0.0020 0.4737 -0.0311 -0.0026 0.0000 0.0000 0.0000 0.0362 0.0000 0.0000 0.0100 -0.0195 ( 45.66%) -0.6757* O 4 s( 25.91%)p 2.85( 73.95%)d 0.01( 0.14%) 0.0001 0.5070 0.0447 -0.0001 -0.7511 0.0340 0.0017 -0.4172 0.0098 0.0001 0.0000 0.0000 0.0000 0.0278 0.0000 0.0000 0.0190 -0.0176 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) N 2 - O 3 90.0 150.6 0.0 0.0 90.0 0.0 0.0 90.0 2. BD ( 2) N 2 - O 3 90.0 150.6 90.0 145.0 5.6 -- -- -- 3. BD ( 1) N 2 - O 4 90.0 29.4 90.0 35.0 5.6 -- -- -- 16. LP ( 1) N 2 -- -- 90.0 270.0 -- -- -- -- 17. LP ( 1) O 3 -- -- 90.0 144.7 -- -- -- -- 18. LP ( 2) O 3 -- -- 90.0 239.5 -- -- -- -- 19. LP ( 1) O 4 -- -- 90.0 35.3 -- -- -- -- 20. LP ( 2) O 4 -- -- 90.0 300.5 -- -- -- -- 21. LP ( 3) O 4 -- -- 0.0 0.0 -- -- -- -- 78. BD*( 1) N 2 - O 3 90.0 150.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 12. LP*( 1)Na 1 / 14. LP*( 3)Na 1 3.27 0.09 0.053 12. LP*( 1)Na 1 / 26. RY*( 5)Na 1 0.63 0.89 0.076 from unit 1 to unit 2 5. CR ( 2)Na 1 / 42. RY*( 4) N 2 0.21 3.72 0.025 5. CR ( 2)Na 1 / 79. BD*( 2) N 2 - O 3 0.21 3.01 0.023 5. CR ( 2)Na 1 / 80. BD*( 1) N 2 - O 4 0.21 3.01 0.023 6. CR ( 3)Na 1 / 79. BD*( 2) N 2 - O 3 0.05 1.71 0.009 6. CR ( 3)Na 1 / 80. BD*( 1) N 2 - O 4 0.05 1.71 0.009 7. CR ( 4)Na 1 / 44. RY*( 6) N 2 0.05 3.57 0.012 7. CR ( 4)Na 1 / 79. BD*( 2) N 2 - O 3 0.12 1.70 0.013 7. CR ( 4)Na 1 / 80. BD*( 1) N 2 - O 4 0.12 1.70 0.013 8. CR ( 5)Na 1 / 78. BD*( 1) N 2 - O 3 0.07 1.15 0.009 12. LP*( 1)Na 1 / 44. RY*( 6) N 2 0.17 2.41 0.064 12. LP*( 1)Na 1 / 54. RY*( 3) O 3 0.06 1.63 0.030 12. LP*( 1)Na 1 / 66. RY*( 2) O 4 0.06 1.63 0.030 from unit 2 to unit 1 1. BD ( 1) N 2 - O 3 / 24. RY*( 3)Na 1 0.10 0.48 0.006 2. BD ( 2) N 2 - O 3 / 13. LP*( 2)Na 1 0.33 0.99 0.016 2. BD ( 2) N 2 - O 3 / 14. LP*( 3)Na 1 0.16 1.02 0.012 2. BD ( 2) N 2 - O 3 / 23. RY*( 2)Na 1 0.05 1.59 0.008 3. BD ( 1) N 2 - O 4 / 13. LP*( 2)Na 1 0.33 0.99 0.016 3. BD ( 1) N 2 - O 4 / 14. LP*( 3)Na 1 0.16 1.02 0.012 3. BD ( 1) N 2 - O 4 / 23. RY*( 2)Na 1 0.05 1.59 0.008 9. CR ( 1) N 2 / 12. LP*( 1)Na 1 0.60 14.25 0.086 9. CR ( 1) N 2 / 14. LP*( 3)Na 1 0.25 14.33 0.053 10. CR ( 1) O 3 / 12. LP*( 1)Na 1 0.10 18.84 0.040 10. CR ( 1) O 3 / 14. LP*( 3)Na 1 0.08 18.93 0.034 11. CR ( 1) O 4 / 12. LP*( 1)Na 1 0.10 18.84 0.040 11. CR ( 1) O 4 / 14. LP*( 3)Na 1 0.08 18.93 0.034 16. LP ( 1) N 2 / 12. LP*( 1)Na 1 8.05 0.44 0.054 16. LP ( 1) N 2 / 14. LP*( 3)Na 1 0.23 0.52 0.010 16. LP ( 1) N 2 / 15. LP*( 4)Na 1 0.26 0.63 0.012 16. LP ( 1) N 2 / 26. RY*( 5)Na 1 0.19 1.33 0.015 17. LP ( 1) O 3 / 12. LP*( 1)Na 1 0.81 0.69 0.022 17. LP ( 1) O 3 / 14. LP*( 3)Na 1 0.46 0.77 0.017 17. LP ( 1) O 3 / 23. RY*( 2)Na 1 0.07 1.34 0.009 18. LP ( 2) O 3 / 12. LP*( 1)Na 1 0.26 0.19 0.006 18. LP ( 2) O 3 / 13. LP*( 2)Na 1 0.54 0.25 0.011 18. LP ( 2) O 3 / 23. RY*( 2)Na 1 0.08 0.84 0.007 19. LP ( 1) O 4 / 12. LP*( 1)Na 1 0.81 0.69 0.022 19. LP ( 1) O 4 / 14. LP*( 3)Na 1 0.46 0.77 0.017 19. LP ( 1) O 4 / 23. RY*( 2)Na 1 0.07 1.34 0.009 20. LP ( 2) O 4 / 12. LP*( 1)Na 1 0.26 0.19 0.006 20. LP ( 2) O 4 / 13. LP*( 2)Na 1 0.54 0.25 0.011 20. LP ( 2) O 4 / 23. RY*( 2)Na 1 0.08 0.84 0.007 21. LP ( 3) O 4 / 31. RY*( 10)Na 1 0.06 0.32 0.004 78. BD*( 1) N 2 - O 3 / 24. RY*( 3)Na 1 0.29 0.16 0.012 78. BD*( 1) N 2 - O 3 / 31. RY*( 10)Na 1 0.09 0.16 0.007 within unit 2 1. BD ( 1) N 2 - O 3 / 21. LP ( 3) O 4 12.45 0.15 0.076 1. BD ( 1) N 2 - O 3 / 67. RY*( 3) O 4 1.32 1.33 0.037 1. BD ( 1) N 2 - O 3 / 78. BD*( 1) N 2 - O 3 5.37 0.32 0.043 2. BD ( 2) N 2 - O 3 / 65. RY*( 1) O 4 1.00 1.94 0.039 3. BD ( 1) N 2 - O 4 / 52. RY*( 1) O 3 1.00 1.94 0.039 10. CR ( 1) O 3 / 39. RY*( 1) N 2 2.61 19.72 0.203 10. CR ( 1) O 3 / 40. RY*( 2) N 2 0.62 20.19 0.100 10. CR ( 1) O 3 / 42. RY*( 4) N 2 0.62 20.09 0.100 11. CR ( 1) O 4 / 39. RY*( 1) N 2 2.61 19.72 0.203 11. CR ( 1) O 4 / 40. RY*( 2) N 2 0.62 20.19 0.100 11. CR ( 1) O 4 / 42. RY*( 4) N 2 0.62 20.09 0.100 16. LP ( 1) N 2 / 52. RY*( 1) O 3 2.00 1.44 0.049 16. LP ( 1) N 2 / 65. RY*( 1) O 4 2.00 1.44 0.049 17. LP ( 1) O 3 / 39. RY*( 1) N 2 3.34 1.57 0.065 17. LP ( 1) O 3 / 40. RY*( 2) N 2 0.82 2.03 0.036 17. LP ( 1) O 3 / 42. RY*( 4) N 2 1.14 1.94 0.042 17. LP ( 1) O 3 / 80. BD*( 1) N 2 - O 4 1.11 1.23 0.033 18. LP ( 2) O 3 / 39. RY*( 1) N 2 1.19 1.07 0.032 18. LP ( 2) O 3 / 40. RY*( 2) N 2 2.83 1.54 0.060 18. LP ( 2) O 3 / 42. RY*( 4) N 2 1.28 1.44 0.039 18. LP ( 2) O 3 / 80. BD*( 1) N 2 - O 4 19.71 0.74 0.109 19. LP ( 1) O 4 / 39. RY*( 1) N 2 3.34 1.57 0.065 19. LP ( 1) O 4 / 40. RY*( 2) N 2 0.82 2.03 0.036 19. LP ( 1) O 4 / 42. RY*( 4) N 2 1.14 1.94 0.042 19. LP ( 1) O 4 / 79. BD*( 2) N 2 - O 3 1.11 1.23 0.033 20. LP ( 2) O 4 / 39. RY*( 1) N 2 1.19 1.07 0.032 20. LP ( 2) O 4 / 40. RY*( 2) N 2 2.83 1.54 0.060 20. LP ( 2) O 4 / 42. RY*( 4) N 2 1.28 1.44 0.039 20. LP ( 2) O 4 / 79. BD*( 2) N 2 - O 3 19.71 0.74 0.109 21. LP ( 3) O 4 / 41. RY*( 3) N 2 3.07 2.40 0.089 21. LP ( 3) O 4 / 49. RY*( 11) N 2 0.63 2.27 0.039 21. LP ( 3) O 4 / 51. RY*( 13) N 2 0.70 0.90 0.026 21. LP ( 3) O 4 / 67. RY*( 3) O 4 1.05 1.18 0.037 21. LP ( 3) O 4 / 78. BD*( 1) N 2 - O 3 146.18 0.16 0.138 78. BD*( 1) N 2 - O 3 / 41. RY*( 3) N 2 2.52 2.24 0.130 78. BD*( 1) N 2 - O 3 / 49. RY*( 11) N 2 0.72 2.10 0.068 78. BD*( 1) N 2 - O 3 / 51. RY*( 13) N 2 0.90 0.74 0.045 78. BD*( 1) N 2 - O 3 / 53. RY*( 2) O 3 2.61 1.01 0.090 78. BD*( 1) N 2 - O 3 / 61. RY*( 10) O 3 0.62 2.99 0.075 78. BD*( 1) N 2 - O 3 / 67. RY*( 3) O 4 0.94 1.02 0.054 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Na) 4. CR ( 1)Na 1 2.00000 -38.26043 5. CR ( 2)Na 1 1.99955 -2.50517 79(r),80(r),42(r) 6. CR ( 3)Na 1 1.99987 -1.20156 79(r),80(r) 7. CR ( 4)Na 1 1.99906 -1.19625 79(r),80(r),44(r) 8. CR ( 5)Na 1 1.99986 -1.20172 78(r) 12. LP*( 1)Na 1 0.15496 -0.03594 14(g),26(g),44(r),54(r) 66(r) 13. LP*( 2)Na 1 0.02645 0.02080 14. LP*( 3)Na 1 0.00384 0.05099 15. LP*( 4)Na 1 0.00078 0.15771 22. RY*( 1)Na 1 0.00051 0.32127 23. RY*( 2)Na 1 0.00043 0.61577 24. RY*( 3)Na 1 0.00040 0.11126 25. RY*( 4)Na 1 0.00007 0.11765 26. RY*( 5)Na 1 0.00006 0.85480 27. RY*( 6)Na 1 0.00003 0.36506 28. RY*( 7)Na 1 0.00003 0.87194 29. RY*( 8)Na 1 0.00000 4.45414 30. RY*( 9)Na 1 0.00000 0.42195 31. RY*( 10)Na 1 0.00000 0.10829 32. RY*( 11)Na 1 0.00000 0.45279 33. RY*( 12)Na 1 0.00000 4.20046 34. RY*( 13)Na 1 0.00000 4.32249 35. RY*( 14)Na 1 0.00000 95.89152 36. RY*( 15)Na 1 0.00000 0.26531 37. RY*( 16)Na 1 0.00000 1.59049 38. RY*( 17)Na 1 0.00000 0.35344 ------------------------------- Total Lewis 9.99834 ( 98.1587%) Valence non-Lewis 0.18603 ( 1.8263%) Rydberg non-Lewis 0.00152 ( 0.0150%) ------------------------------- Total unit 1 10.18589 (100.0000%) Charge unit 1 0.81411 Molecular unit 2 (NO2) 1. BD ( 1) N 2 - O 3 1.99796 -0.36467 21(v),78(g),67(v),24(r) 2. BD ( 2) N 2 - O 3 1.98905 -0.97064 65(v),13(r),14(r),23(r) 3. BD ( 1) N 2 - O 4 1.98905 -0.97064 52(v),13(r),14(r),23(r) 9. CR ( 1) N 2 1.99974 -14.28306 12(r),14(r) 10. CR ( 1) O 3 1.99982 -18.87817 39(v),40(v),42(v),12(r) 14(r) 11. CR ( 1) O 4 1.99982 -18.87817 39(v),40(v),42(v),12(r) 14(r) 16. LP ( 1) N 2 1.91349 -0.47174 12(r),52(v),65(v),15(r) 14(r),26(r) 17. LP ( 1) O 3 1.98332 -0.72307 39(v),42(v),80(v),12(r) 40(v),14(r),23(r) 18. LP ( 2) O 3 1.89873 -0.22749 80(v),40(v),42(v),39(v) 13(r),12(r),23(r) 19. LP ( 1) O 4 1.98332 -0.72307 39(v),42(v),79(v),12(r) 40(v),14(r),23(r) 20. LP ( 2) O 4 1.89873 -0.22749 79(v),40(v),42(v),39(v) 13(r),12(r),23(r) 21. LP ( 3) O 4 1.46936 -0.21100 78(v),41(v),67(g),51(v) 49(v),31(r) 39. RY*( 1) N 2 0.01583 0.84259 40. RY*( 2) N 2 0.01285 1.30922 41. RY*( 3) N 2 0.00633 2.19121 42. RY*( 4) N 2 0.00298 1.21218 43. RY*( 5) N 2 0.00104 3.47883 44. RY*( 6) N 2 0.00003 2.37055 45. RY*( 7) N 2 0.00002 3.92823 46. RY*( 8) N 2 0.00000 3.66234 47. RY*( 9) N 2 0.00000 3.62106 48. RY*( 10) N 2 0.00000 33.76240 49. RY*( 11) N 2 0.00000 2.05754 50. RY*( 12) N 2 0.00000 3.04254 51. RY*( 13) N 2 0.00000 0.68988 52. RY*( 1) O 3 0.00442 0.97193 53. RY*( 2) O 3 0.00184 0.96691 54. RY*( 3) O 3 0.00164 1.59344 55. RY*( 4) O 3 0.00004 2.87960 56. RY*( 5) O 3 0.00000 49.74120 57. RY*( 6) O 3 0.00000 4.89042 58. RY*( 7) O 3 0.00000 1.99626 59. RY*( 8) O 3 0.00000 4.83326 60. RY*( 9) O 3 0.00000 4.81206 61. RY*( 10) O 3 0.00000 2.94129 62. RY*( 11) O 3 0.00000 2.91936 63. RY*( 12) O 3 0.00001 3.01446 64. RY*( 13) O 3 0.00000 2.91159 65. RY*( 1) O 4 0.00442 0.97193 66. RY*( 2) O 4 0.00164 1.59344 67. RY*( 3) O 4 0.00161 0.96800 68. RY*( 4) O 4 0.00004 2.87959 69. RY*( 5) O 4 0.00000 4.89181 70. RY*( 6) O 4 0.00000 1.96873 71. RY*( 7) O 4 0.00000 4.80680 72. RY*( 8) O 4 0.00000 4.83326 73. RY*( 9) O 4 0.00000 49.74055 74. RY*( 10) O 4 0.00000 2.94137 75. RY*( 11) O 4 0.00000 2.91929 76. RY*( 12) O 4 0.00001 3.04610 77. RY*( 13) O 4 0.00000 2.91200 78. BD*( 1) N 2 - O 3 0.52210 -0.04730 21(v),53(g),41(g),67(v) 51(g),49(g),61(g),24(r) 31(r) 79. BD*( 2) N 2 - O 3 0.05742 0.50825 80. BD*( 1) N 2 - O 4 0.05742 0.50825 ------------------------------- Total Lewis 23.12239 ( 97.0954%) Valence non-Lewis 0.63693 ( 2.6746%) Rydberg non-Lewis 0.05478 ( 0.2300%) ------------------------------- Total unit 2 23.81411 (100.0000%) Charge unit 2 -0.81411 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -172.0598 -10.9541 -4.8458 0.0013 0.0014 0.0018 Low frequencies --- 12.4188 156.2534 311.2746 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -172.0586 156.2534 311.2746 Red. masses -- 16.5302 14.5020 19.7824 Frc consts -- 0.2883 0.2086 1.1293 IR Inten -- 4.1393 3.6694 23.8995 Atom AN X Y Z X Y Z X Y Z 1 11 0.37 0.00 0.00 0.00 0.00 0.12 0.00 0.75 0.00 2 7 -0.45 0.00 0.00 0.00 0.00 -0.89 0.00 -0.31 0.00 3 8 -0.07 0.57 0.00 0.00 0.00 0.31 -0.05 -0.41 0.00 4 8 -0.07 -0.57 0.00 0.00 0.00 0.31 0.05 -0.41 0.00 4 5 6 A' A' A' Frequencies -- 802.8862 1360.9586 1436.7231 Red. masses -- 15.4886 14.9587 14.7255 Frc consts -- 5.8826 16.3242 17.9087 IR Inten -- 34.1986 304.1386 439.6619 Atom AN X Y Z X Y Z X Y Z 1 11 0.00 0.06 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 2 7 0.00 -0.52 0.00 0.00 0.72 0.00 0.80 0.00 0.00 3 8 0.58 0.18 0.00 0.38 -0.31 0.00 -0.36 0.23 0.00 4 8 -0.58 0.18 0.00 -0.38 -0.31 0.00 -0.36 -0.23 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 11 and mass 22.98977 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Molecular mass: 68.98267 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 133.68588 390.04324 523.72913 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.64789 0.22206 0.16538 Rotational constants (GHZ): 13.49986 4.62703 3.44594 1 imaginary frequencies ignored. Zero-point vibrational energy 24332.6 (Joules/Mol) 5.81564 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.81 447.85 1155.17 1958.11 2067.12 (Kelvin) Zero-point correction= 0.009268 (Hartree/Particle) Thermal correction to Energy= 0.013232 Thermal correction to Enthalpy= 0.014176 Thermal correction to Gibbs Free Energy= -0.017952 Sum of electronic and zero-point Energies= -367.479498 Sum of electronic and thermal Energies= -367.475534 Sum of electronic and thermal Enthalpies= -367.474590 Sum of electronic and thermal Free Energies= -367.506718 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.303 10.370 67.619 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.611 Rotational 0.889 2.981 24.816 Vibrational 6.526 4.408 4.192 Vibration 1 0.620 1.896 2.595 Vibration 2 0.700 1.652 1.356 Q Log10(Q) Ln(Q) Total Bot 0.180852D+09 8.257323 19.013189 Total V=0 0.331290D+13 12.520208 28.828844 Vib (Bot) 0.135756D-03 -3.867241 -8.904652 Vib (Bot) 1 0.129531D+01 0.112372 0.258747 Vib (Bot) 2 0.607029D+00 -0.216790 -0.499178 Vib (V=0) 0.248682D+01 0.395644 0.911004 Vib (V=0) 1 0.188846D+01 0.276107 0.635761 Vib (V=0) 2 0.128644D+01 0.109389 0.251877 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.225198D+08 7.352565 16.929907 Rotational 0.591560D+05 4.771999 10.987934 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 0.000000135 0.000031309 0.000000000 2 7 -0.000001146 -0.000337413 0.000000000 3 8 0.000202692 0.000152905 0.000000000 4 8 -0.000201682 0.000153200 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337413 RMS 0.000142431 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 -0.00422 Y1 0.00000 0.05893 Z1 0.00000 0.00000 0.00040 X2 0.02438 0.00000 0.00000 0.66113 Y2 0.00000 -0.04411 0.00000 0.00000 0.56420 Z2 0.00000 0.00000 -0.00215 0.00000 0.00000 X3 -0.01008 0.00730 0.00000 -0.34274 0.18526 Y3 0.00145 -0.00741 0.00000 0.21773 -0.26005 Z3 0.00000 0.00000 0.00087 0.00000 0.00000 X4 -0.01008 -0.00730 0.00000 -0.34276 -0.18526 Y4 -0.00145 -0.00741 0.00000 -0.21773 -0.26004 Z4 0.00000 0.00000 0.00087 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00997 X3 0.00000 0.48496 Y3 0.00000 -0.20588 0.19695 Z3 -0.00391 0.00000 0.00000 0.00157 X4 0.00000 -0.13213 -0.01331 0.00000 0.48497 Y4 0.00000 0.01331 0.07050 0.00000 0.20587 Z4 -0.00391 0.00000 0.00000 0.00147 0.00000 Y4 Z4 Y4 0.19695 Z4 0.00000 0.00157 ITU= 0 Eigenvalues --- -0.01887 0.01348 0.07462 0.37799 1.05386 Eigenvalues --- 1.15454 Eigenvalue 1 is -1.89D-02 should be greater than 0.000000 Eigenvector: Y4 Y3 X1 X2 X4 1 0.55543 -0.55542 -0.43880 0.42901 0.05663 X3 Y1 Y2 Z2 Z3 1 0.05661 0.00000 0.00000 0.00000 0.00000 Angle between quadratic step and forces= 13.26 degrees. ClnCor: largest displacement from symmetrization is 6.83D-09 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 1. TrRot= 0.000001 0.000009 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 Y1 -3.35564 0.00003 0.00000 -0.00006 -0.00005 -3.35569 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Y2 0.80450 -0.00034 0.00000 -0.00070 -0.00069 0.80381 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.04425 0.00020 0.00000 0.00065 0.00065 -2.04360 Y3 1.95506 0.00015 0.00000 0.00037 0.00038 1.95544 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 2.04428 -0.00020 0.00000 -0.00065 -0.00065 2.04363 Y4 1.95500 0.00015 0.00000 0.00035 0.00036 1.95536 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-3.033937D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP20|Freq|RB3LYP|6-311G(d)|N1Na1O2|CHC08|15-Mar-2011|0| |# freq b3lyp/6-311g(d) geom=connectivity pop=(full,nbo)||NaNO2 Freque ncy||0,1|Na,-0.000013,-1.775727,0.|N,0.,0.425723,0.|O,-1.081769,1.0345 74,0.|O,1.081786,1.034543,0.||Version=IA32W-G09RevB.01|State=1-A'|HF=- 367.4887658|RMSD=4.211e-009|RMSF=1.424e-004|ZeroPoint=0.0092678|Therma l=0.0132318|Dipole=-0.0000279,-3.8777114,0.|DipoleDeriv=0.7594146,-0.0 000004,0.0000004,-0.0000045,0.5023034,-0.0000013,-0.0000004,0.0000019, 0.799742,1.7684246,-0.000207,0.0000026,0.0000268,1.6486434,0.0000185,0 .0000034,0.0000057,-0.3203365,-1.2639142,0.4182938,0.0000156,0.5351368 ,-1.0755531,-0.0000075,-0.0000012,-0.0000082,-0.2397018,-1.263925,-0.4 180864,-0.0000185,-0.5351591,-1.0753937,-0.0000096,-0.0000017,0.000000 7,-0.2397037|Polar=36.2463926,-0.0018015,63.1815589,-0.0001284,0.00074 48,19.0584442|PG=CS [SG(N1Na1O2)]|NImag=1||-0.00421573,0.00000017,0.05 892760,0.,0.,0.00039944,0.02437525,0.00000029,-0.00000002,0.66112794,0 .,-0.04411258,-0.00000003,-0.00000004,0.56419556,0.,0.00000005,-0.0021 4692,0.00000010,-0.00000022,0.00997126,-0.01007955,0.00730126,-0.00000 003,-0.34274305,0.18526258,-0.00000014,0.48495520,0.00145151,-0.007407 80,0.00000001,0.21773463,-0.26004548,0.00000010,-0.20587715,0.19695416 ,0.,-0.00000003,0.00087378,-0.00000007,0.00000018,-0.00391253,0.000000 15,-0.00000008,0.00156621,-0.01007997,-0.00730171,0.00000004,-0.342760 14,-0.18526254,0.00000005,-0.13213260,-0.01330898,-0.00000009,0.484972 71,-0.00145167,-0.00740722,0.00000002,-0.21773488,-0.26003749,0.000000 06,0.01331332,0.07049911,-0.00000007,0.20587323,0.19694560,0.,-0.00000 002,0.00087370,-0.00000001,0.00000006,-0.00391182,0.00000001,-0.000000 04,0.00147254,0.,0.,0.00156558||-0.00000014,-0.00003131,0.,0.00000115, 0.00033741,0.,-0.00020269,-0.00015290,0.,0.00020168,-0.00015320,0.|||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 15 16:06:04 2011.